smiles,charges
CCOC(=O)c1ncc(NC(=O)OC(C)(C)C)s1,"[-0.365931, 0.130174, -0.277677, 0.584466, -0.617558, -0.016193, -0.332356, -0.075297, 0.190694, -0.430996, 0.762027, -0.604005, -0.369762, 0.461727, -0.437504, -0.437504, -0.437504, 0.081572, 0.119587, 0.119587, 0.119587, 0.075154, 0.075154, 0.13337, 0.391695, 0.12861, 0.12861, 0.12861, 0.12861, 0.12861, 0.12861, 0.12861, 0.12861, 0.12861]"
COC(=O)C1CN(S(C)(=O)=O)CCN1S(C)(=O)=O,"[-0.125777, -0.24638, 0.587847, -0.575301, -0.030999, -0.052743, -0.313769, 1.28029, -0.567459, -0.664821, -0.664821, -0.034002, -0.030098, -0.35139, 1.270268, -0.559468, -0.644169, -0.644169, 0.115806, 0.115806, 0.115806, 0.107655, 0.107202, 0.107202, 0.218191, 0.218191, 0.218191, 0.099674, 0.099674, 0.096796, 0.096796, 0.216657, 0.216657, 0.216657]"
Cc1noc(C)c1C(C)NC(=O)C(C1CC1)[NH+]1CCCC1,"[-0.389107, 0.261492, -0.389736, -0.092301, 0.286351, -0.414256, -0.214272, 0.228062, -0.387475, -0.433205, 0.540152, -0.621129, -0.035358, -0.059249, -0.230157, -0.230157, -0.013019, -0.030478, -0.139162, -0.139162, -0.030478, 0.146068, 0.146068, 0.146068, 0.152433, 0.152433, 0.152433, 0.06625, 0.12069, 0.12069, 0.12069, 0.327842, 0.149072, 0.104286, 0.124559, 0.124559, 0.124559, 0.124559, 0.339989, 0.106901, 0.106901, 0.090448, 0.090448, 0.090448, 0.090448, 0.106901, 0.106901]"
CC(C)(C(=O)[O-])N1C(=O)C(c2ccccc2)Nc2ccccc21,"[-0.394463, 0.200257, -0.394463, 0.659013, -0.809269, -0.80653, -0.197203, 0.491156, -0.615613, 0.001679, 0.053865, -0.141543, -0.092726, -0.103126, -0.092726, -0.141543, -0.447402, 0.145313, -0.199343, -0.106814, -0.130294, -0.165271, 0.087608, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.103352, 0.107666, 0.109469, 0.105362, 0.109469, 0.107666, 0.329271, 0.133763, 0.109781, 0.109887, 0.125532]"
CC(C)c1cc(=O)n2c(c1CCC[NH3+])NCCC2,"[-0.355444, 0.087421, -0.355444, 0.124385, -0.414917, 0.513424, -0.754867, -0.159339, 0.302371, -0.173666, -0.150244, -0.174876, 0.053574, -0.441335, -0.38407, 0.034878, -0.185223, 0.001041, 0.108044, 0.108044, 0.108044, 0.055899, 0.108044, 0.108044, 0.108044, 0.131453, 0.086707, 0.086707, 0.093501, 0.093501, 0.093148, 0.093148, 0.39511, 0.39511, 0.39511, 0.328889, 0.075535, 0.075535, 0.103837, 0.103837, 0.08852, 0.08852]"
CCCc1nc2cccnc2n1C1CCN(C(=O)NC(C)(C)C)C1,"[-0.328487, -0.051351, -0.224797, 0.361114, -0.574844, 0.117029, -0.102978, -0.166747, 0.085091, -0.421613, 0.242434, -0.154007, 0.129459, -0.194543, -0.006336, -0.242219, 0.640996, -0.700927, -0.505003, 0.417914, -0.414529, -0.414529, -0.414529, -0.070109, 0.102369, 0.102369, 0.102369, 0.065531, 0.065531, 0.118859, 0.118859, 0.133788, 0.126744, 0.090605, 0.089491, 0.097247, 0.097247, 0.074836, 0.074836, 0.32511, 0.116812, 0.116812, 0.116812, 0.116812, 0.116812, 0.116812, 0.116812, 0.116812, 0.116812, 0.07821, 0.07821]"
Cc1nccnc1C1[NH2+]CCCC1NC(=O)OC(C)(C)C,"[-0.419077, 0.254315, -0.374518, 0.072583, 0.057651, -0.340633, 0.10479, 0.035239, -0.21264, 0.006428, -0.144345, -0.204219, 0.124277, -0.506722, 0.760698, -0.704313, -0.349563, 0.455842, -0.432983, -0.432983, -0.432983, 0.148215, 0.148215, 0.148215, 0.1141, 0.115617, 0.129704, 0.356243, 0.356243, 0.114175, 0.114175, 0.091729, 0.091729, 0.095978, 0.095978, 0.069821, 0.353762, 0.126584, 0.126584, 0.126584, 0.126584, 0.126584, 0.126584, 0.126584, 0.126584, 0.126584]"
S(C(C)(C)C)CC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O,"[-0.280424, 0.29157, -0.397698, -0.389421, -0.382933, -0.126845, -0.176959, 0.099654, -0.199526, -0.055628, 0.161064, -0.63175, 0.111297, -0.633494, 0.156788, -0.597712, 0.11325, 0.119369, 0.12105, 0.113045, 0.118092, 0.120382, 0.118466, 0.116275, 0.122278, 0.100533, 0.102742, 0.109637, 0.09011, 0.099297, 0.358563, 0.372515, 0.105043, 0.110974, 0.073016, 0.448909, 0.06549, 0.443425, 0.06575, 0.443804]"
Cc1sc(C(=O)Nc2cccs2)c(C#N)c1C,"[-0.363186, 0.05806, 0.111821, -0.164375, 0.548041, -0.592775, -0.376958, 0.173062, -0.237657, -0.104795, -0.21137, 0.035237, -0.025508, 0.346983, -0.517983, 0.06655, -0.360167, 0.141647, 0.141647, 0.141647, 0.34613, 0.151863, 0.13015, 0.164052, 0.132627, 0.132627, 0.132627]"
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1C1CCCCC1,"[-0.518198, 0.342331, -0.203351, 0.471783, -0.601025, -0.437932, 0.222532, -0.011242, -0.297324, 0.668459, -0.668356, -0.726065, -0.155826, 0.327313, -0.5225, 0.138445, -0.01867, -0.154233, -0.116869, -0.127922, -0.120053, -0.153978, 0.388159, 0.388159, 0.169287, 0.169287, 0.364853, 0.364853, 0.070212, 0.080334, 0.080334, 0.071619, 0.071619, 0.07003, 0.07003, 0.071619, 0.071619, 0.080334, 0.080334]"
O=C([O-])c1c(Oc2ccccc2)nc2ccccn12,"[-0.81085, 0.687762, -0.823933, -0.221532, 0.378168, -0.236181, 0.260612, -0.209823, -0.076953, -0.124516, -0.076953, -0.209823, -0.616041, 0.309052, -0.205594, -0.062551, -0.171684, 0.010003, 0.057966, 0.136598, 0.113472, 0.1088, 0.113472, 0.136598, 0.148323, 0.124546, 0.135146, 0.125917]"
S=c1n(CCC(=S)N)nc(-c2ccccc2)cc1,"[-0.679328, 0.22782, 0.180388, -0.042964, -0.242301, 0.466523, -0.741728, -0.51617, -0.262756, 0.194277, 0.016913, -0.125497, -0.088131, -0.088005, -0.091595, -0.131898, -0.094813, -0.098691, 0.113121, 0.101939, 0.118517, 0.130035, 0.372714, 0.398693, 0.108627, 0.113943, 0.108477, 0.113959, 0.124307, 0.16092, 0.152706]"
OCc1cncnc1Nc1ccc(Cl)c(Cl)c1,"[-0.621449, 0.09654, -0.105479, 0.113613, -0.497485, 0.279196, -0.476742, 0.380623, -0.37491, 0.25593, -0.188264, -0.124687, 0.06457, -0.124189, 0.106452, -0.114844, -0.253778, 0.455436, 0.078032, 0.078032, 0.096465, 0.090962, 0.341788, 0.127254, 0.146435, 0.1705]"
CCS(=O)(=O)c1ncc(-c2ccccc2)n1CC(F)(F)F,"[-0.294548, -0.255128, 1.115416, -0.645046, -0.645046, 0.056349, -0.417953, -0.064057, 0.078302, 0.031639, -0.12996, -0.092607, -0.091612, -0.092607, -0.12996, 0.0231, -0.261407, 0.772431, -0.248004, -0.248004, -0.248004, 0.125095, 0.125095, 0.125095, 0.165098, 0.165098, 0.147976, 0.12137, 0.113002, 0.110611, 0.113002, 0.12137, 0.17695, 0.17695]"
OCc1cnc(SCc2cc(F)cc(F)c2)n1CC1CCCO1,"[-0.604046, 0.077885, 0.05831, -0.078611, -0.523133, 0.211865, -0.121976, -0.17748, 0.175755, -0.319037, 0.346249, -0.16029, -0.377822, 0.342433, -0.160662, -0.312806, -0.0257, -0.116787, 0.195942, -0.193805, -0.149958, 0.075888, -0.370707, 0.441869, 0.081159, 0.078383, 0.133285, 0.123799, 0.123628, 0.152803, 0.191654, 0.158071, 0.103786, 0.112422, 0.035797, 0.087575, 0.09675, 0.088997, 0.081728, 0.068536, 0.04825]"
FC(F)(F)C(O)(C(F)(F)F)Cc1cc[n+]([O-])cc1,"[-0.223365, 0.72234, -0.239349, -0.234953, 0.011086, -0.541725, 0.695835, -0.238439, -0.235474, -0.220398, -0.258351, 0.138894, -0.166458, -0.041441, 0.384197, -0.722693, -0.053226, -0.156268, 0.459146, 0.154594, 0.133496, 0.158274, 0.154674, 0.16013, 0.159475]"
Cc1ccc(C)c(Cn2nnnc2Br)c1,"[-0.373278, 0.161081, -0.161412, -0.15507, 0.100752, -0.375313, 0.002223, -0.086265, 0.114383, -0.156378, -0.09996, -0.347968, 0.218157, 0.050103, -0.207164, 0.118628, 0.118628, 0.118628, 0.111114, 0.110629, 0.118665, 0.118665, 0.118665, 0.133991, 0.133991, 0.114505]"
N=C1NC(=O)C(c2ccccc2)(c2ccccc2)O1,"[-0.882055, 0.665214, -0.46225, 0.540405, -0.54306, 0.117975, 0.0248, -0.130708, -0.089695, -0.102971, -0.089695, -0.130708, 0.0248, -0.130708, -0.089695, -0.102971, -0.089695, -0.130708, -0.3274, 0.394576, 0.418917, 0.112146, 0.111995, 0.109533, 0.111995, 0.112146, 0.112146, 0.111995, 0.109533, 0.111995, 0.112146]"
O=C(C1CCC1)N1CCC2(O)CC[NH+](Cc3cncs3)CC2C1,"[-0.66703, 0.512356, -0.103284, -0.140506, -0.126012, -0.146988, -0.171642, -0.024518, -0.259969, 0.326741, -0.627273, -0.258079, -0.031053, -0.000541, -0.076981, -0.030041, -0.010558, -0.389561, 0.027056, 0.080054, -0.057467, -0.098047, -0.042007, 0.096125, 0.080016, 0.080016, 0.075749, 0.075749, 0.080016, 0.080016, 0.084266, 0.084266, 0.108172, 0.108172, 0.446648, 0.119813, 0.119813, 0.106663, 0.106663, 0.322656, 0.150755, 0.150755, 0.15174, 0.167355, 0.123094, 0.123094, 0.098857, 0.087439, 0.087439]"
N#CC(Cc1ccc(C(=O)[O-])o1)c1ccc(C(=O)[O-])o1,"[-0.511326, 0.352119, -0.069055, -0.225631, 0.249847, -0.251846, -0.176306, 0.037523, 0.661059, -0.816656, -0.81691, -0.202575, 0.207221, -0.243169, -0.176487, 0.045567, 0.662122, -0.816656, -0.81691, -0.187137, 0.168807, 0.135078, 0.135078, 0.165371, 0.154817, 0.172977, 0.163078]"
O=C1OC[C@H]2N(C(=O)[C@H](CC(=O)NCCO)C/C=C\CC1)CCC2,"[-0.622901, 0.653613, -0.270753, 0.012271, 0.08095, -0.186049, 0.510791, -0.666664, -0.070545, -0.286235, 0.609883, -0.705095, -0.410283, -0.010792, 0.106408, -0.640844, -0.149266, -0.121131, -0.12501, -0.095869, -0.287399, -0.019734, -0.136145, -0.178268, 0.093002, 0.093002, 0.086386, 0.090188, 0.129335, 0.129335, 0.326512, 0.08111, 0.08111, 0.059096, 0.059096, 0.452554, 0.089874, 0.089874, 0.093306, 0.098273, 0.091776, 0.091776, 0.129853, 0.129853, 0.077822, 0.077822, 0.085189, 0.085189, 0.093867, 0.093867]"
O=C(Oc1c([C@]2(COC(=O)C(C)C)OC2)ccc(C)c1)C(C)C,"[-0.583867, 0.635969, -0.294759, 0.237737, -0.098555, 0.207586, -0.010148, -0.295083, 0.618847, -0.592692, -0.023769, -0.347428, -0.347428, -0.342462, -0.085068, -0.101867, -0.170254, 0.190696, -0.376356, -0.265911, -0.020699, -0.349641, -0.349641, 0.100074, 0.100074, 0.09071, 0.114776, 0.114776, 0.114776, 0.114776, 0.114776, 0.114776, 0.120333, 0.120333, 0.116467, 0.11778, 0.123041, 0.123041, 0.123041, 0.147057, 0.094316, 0.116645, 0.116645, 0.116645, 0.116645, 0.116645, 0.116645]"
Nn1ncc2cc(I)ccc12,"[-0.634484, 0.275708, -0.396214, -0.040232, -0.013721, -0.147509, 0.046102, -0.129873, -0.114916, -0.149626, 0.075056, 0.346606, 0.346606, 0.143707, 0.140964, 0.127868, 0.123958]"
CC(C)(C)OC(=O)N1CC[NH2+]CC(C(F)(F)F)C1,"[-0.433745, 0.457411, -0.433745, -0.433745, -0.351335, 0.677132, -0.65767, -0.213809, -0.066618, -0.040222, -0.182379, -0.018075, -0.24258, 0.769892, -0.252887, -0.252887, -0.252887, -0.037077, 0.126962, 0.126962, 0.126962, 0.126962, 0.126962, 0.126962, 0.126962, 0.126962, 0.126962, 0.120286, 0.120286, 0.115789, 0.115789, 0.372607, 0.372607, 0.127037, 0.127037, 0.166282, 0.092424, 0.092424]"
Cc1nc(C(=O)N(C)C)ccc1C(=O)OC1(Cc2ccccc2)CC1,"[-0.414443, 0.338828, -0.449272, 0.145021, 0.451478, -0.672878, -0.025089, -0.228373, -0.228373, -0.164196, -0.024192, -0.165473, 0.627348, -0.553736, -0.313101, 0.33598, -0.2592, 0.118356, -0.154576, -0.096798, -0.112856, -0.096798, -0.154576, -0.299532, -0.299532, 0.137859, 0.137859, 0.137859, 0.118637, 0.118637, 0.118637, 0.118637, 0.118637, 0.118637, 0.151687, 0.144483, 0.106912, 0.106912, 0.111116, 0.104025, 0.105703, 0.104025, 0.111116, 0.131152, 0.131152, 0.131152, 0.131152]"
Nc1cc(-c2cccs2)n(C(=O)c2ccoc2)n1,"[-0.709544, 0.436876, -0.347518, 0.148161, -0.058287, -0.141948, -0.115045, -0.181102, 0.080242, 0.000836, 0.530793, -0.575121, -0.16217, -0.210393, 0.021364, -0.107933, 0.071627, -0.531729, 0.37863, 0.37863, 0.182813, 0.141209, 0.134066, 0.166115, 0.165487, 0.152557, 0.151384]"
CN(C)C=C1SC(C=C(O)c2cccs2)=NC1=O,"[-0.252808, 0.12221, -0.252808, 0.046384, -0.235351, -0.055717, 0.319288, -0.380462, 0.379087, -0.485031, -0.108247, -0.133748, -0.115536, -0.176178, 0.097871, -0.579077, 0.545454, -0.710172, 0.127592, 0.127592, 0.127592, 0.127592, 0.127592, 0.127592, 0.134658, 0.156312, 0.458884, 0.151513, 0.136952, 0.17097]"
COCCSc1nnc(C(C)(C)C)n1-c1ccccc1,"[-0.131069, -0.299861, 0.076832, -0.17299, -0.051604, 0.23177, -0.396625, -0.381493, 0.260507, 0.207571, -0.386331, -0.376877, -0.382745, -0.118481, 0.165283, -0.164802, -0.075807, -0.090762, -0.077965, -0.16318, 0.094917, 0.094917, 0.094917, 0.068597, 0.068597, 0.11796, 0.11796, 0.116108, 0.116108, 0.116108, 0.116108, 0.116108, 0.116108, 0.116108, 0.116108, 0.116108, 0.13755, 0.117502, 0.115687, 0.117502, 0.13755]"
COc1nc(N)ncc1S(=O)(=O)c1ccccc1,"[-0.124032, -0.215224, 0.487073, -0.567015, 0.637386, -0.661693, -0.54122, 0.189534, -0.372849, 1.125461, -0.6801, -0.6801, -0.12242, -0.076334, -0.083753, -0.053831, -0.083753, -0.076334, 0.114566, 0.114566, 0.114566, 0.404126, 0.404126, 0.107423, 0.131527, 0.126286, 0.124207, 0.126286, 0.131527]"
COc1ccc(-c2c(C#N)c(N(C)C)oc(=N)c2C#N)cc1,"[-0.13506, -0.240939, 0.269304, -0.220337, -0.097732, 0.002791, 0.148535, -0.230942, 0.344312, -0.550671, 0.388967, 0.007677, -0.233759, -0.233759, -0.229811, 0.506035, -0.798789, -0.22166, 0.355868, -0.540803, -0.097732, -0.220337, 0.108655, 0.108655, 0.108655, 0.136972, 0.125323, 0.134585, 0.134585, 0.134585, 0.134585, 0.134585, 0.134585, 0.370779, 0.125323, 0.136972]"
O=c1on(C/C=C/C=C/C/C=C/CCC)c(=O)[nH]1,"[-0.613758, 0.745797, -0.231219, -0.082114, -0.046766, -0.138623, -0.097429, -0.139456, -0.080399, -0.124431, -0.129837, -0.118964, -0.124214, -0.067423, -0.326454, 0.641596, -0.589234, -0.501617, 0.100868, 0.119003, 0.113214, 0.11126, 0.111268, 0.097559, 0.090842, 0.087273, 0.096228, 0.09298, 0.073467, 0.073807, 0.059708, 0.061444, 0.097431, 0.097625, 0.098394, 0.442175]"
COC(=O)C(C)(NS(=O)(=O)c1cn(C)c(C)n1)c1ccccc1,"[-0.133026, -0.22242, 0.562355, -0.554293, 0.19377, -0.419376, -0.588735, 1.23583, -0.65658, -0.65658, -0.080864, -0.069309, 0.052424, -0.23708, 0.368803, -0.429498, -0.509962, 0.018398, -0.13432, -0.094144, -0.102733, -0.094144, -0.13432, 0.117371, 0.117371, 0.117371, 0.135849, 0.135849, 0.135849, 0.335519, 0.177086, 0.135175, 0.135175, 0.135175, 0.152979, 0.152979, 0.152979, 0.112713, 0.10762, 0.108413, 0.10762, 0.112713]"
Cc1ccnc2nc(C(=O)Oc3cc(Cl)ccc3Cl)nn12,"[-0.42175, 0.308343, -0.263177, 0.187093, -0.445165, 0.44379, -0.531581, 0.208569, 0.568754, -0.523726, -0.259807, 0.213808, -0.238404, 0.169573, -0.129675, -0.151337, -0.11385, 0.038726, -0.079919, -0.325904, 0.077203, 0.159814, 0.159814, 0.159814, 0.177276, 0.124621, 0.182835, 0.15216, 0.152101]"
CC([NH3+])c1ccc(F)cc1OC1CCCCC1O,"[-0.398951, 0.223788, -0.478383, -0.130916, -0.074426, -0.280176, 0.330252, -0.161933, -0.371241, 0.263171, -0.27196, 0.144641, -0.181035, -0.118043, -0.118343, -0.207051, 0.214087, -0.62538, 0.131257, 0.131257, 0.131257, 0.081686, 0.390852, 0.390852, 0.390852, 0.121333, 0.14635, 0.150059, 0.074654, 0.087897, 0.087897, 0.069287, 0.069287, 0.069728, 0.069728, 0.091299, 0.091299, 0.039028, 0.426042]"
C=C(C)Cn1c(SCC=CC)nc2c1c(=O)n(C)c(=O)n2C,"[-0.427135, 0.181749, -0.381386, -0.073281, -0.013034, 0.252503, -0.062157, -0.121908, -0.143754, -0.018196, -0.333124, -0.51049, 0.27537, -0.173032, 0.491565, -0.613625, -0.186676, -0.198542, 0.592186, -0.659055, -0.111341, -0.202491, 0.144256, 0.144256, 0.125158, 0.125158, 0.125158, 0.112352, 0.112352, 0.116251, 0.116251, 0.111659, 0.099437, 0.116461, 0.116461, 0.116461, 0.123921, 0.123921, 0.123921, 0.127473, 0.127473, 0.127473]"
O=C1N(c2ccc(OC)cc2)C(=O)[C@]2(N1)C(C)(C)C2,"[-0.63855, 0.665296, -0.260611, 0.183873, -0.158868, -0.214508, 0.255689, -0.2505, -0.129141, -0.214508, -0.158868, 0.492704, -0.533787, 0.086315, -0.475001, 0.216314, -0.380497, -0.380497, -0.323048, 0.125925, 0.132136, 0.105971, 0.105971, 0.105971, 0.132136, 0.125925, 0.37668, 0.119023, 0.119023, 0.119023, 0.119023, 0.119023, 0.119023, 0.146671, 0.146671]"
Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,"[-0.442426, 0.377568, -0.174698, 0.273986, -0.341643, 0.387203, -0.531022, -0.254807, -0.029685, -0.182298, 0.442191, -0.609633, -0.301046, 0.285575, -0.390399, -0.352301, 0.114751, -0.062223, 0.160974, -0.168664, -0.073445, -0.097611, -0.073445, -0.168664, 0.162252, 0.162252, 0.162252, 0.17535, 0.469988, 0.159176, 0.118125, 0.188074, 0.132224, 0.117744, 0.114358, 0.117744, 0.132224]"
s1c([C]2N([O])c3c(cccc3)N(OCC)C2=O)ccc1,"[0.075515, -0.033309, -0.039979, 0.344531, -0.515755, 0.022277, 0.112649, -0.170285, -0.043384, -0.09165, -0.119642, 0.018628, -0.179492, 0.088156, -0.358619, 0.417236, -0.597743, -0.138457, -0.117769, -0.166627, 0.139184, 0.125478, 0.128161, 0.129599, 0.074071, 0.074071, 0.122572, 0.122572, 0.122572, 0.146554, 0.138171, 0.170716]"
CCC(C)NC(=O)C1c2ccccc2CC(=O)N1C(C)C,"[-0.323181, -0.13548, 0.221223, -0.390591, -0.425063, 0.525469, -0.644444, -0.044736, 0.001891, -0.140034, -0.106468, -0.096917, -0.148878, 0.086178, -0.309163, 0.558516, -0.670133, -0.207457, 0.231466, -0.387413, -0.393114, 0.101591, 0.101591, 0.101591, 0.076529, 0.076529, 0.050889, 0.116054, 0.116054, 0.116054, 0.342599, 0.125629, 0.122247, 0.109245, 0.1075, 0.116725, 0.131521, 0.131521, 0.064117, 0.115057, 0.115057, 0.115057, 0.115057, 0.115057, 0.115057]"
[O-][N+](=O)c1c2c(ccc1)Oc1c(cccn1)C(=O)N2CC,"[-0.38293, 0.590728, -0.402985, -0.002287, 0.040876, 0.18823, -0.145261, -0.049595, -0.116269, -0.278155, 0.400369, -0.194475, -0.005556, -0.153805, 0.142751, -0.446473, 0.532698, -0.606264, -0.175616, 0.035135, -0.34699, 0.158114, 0.134116, 0.150554, 0.142451, 0.144862, 0.114044, 0.087132, 0.087132, 0.119156, 0.119156, 0.119156]"
CC1(CCCO)CCCN1S(=O)(=O)c1ccc(Cl)s1,"[-0.419587, 0.297756, -0.220268, -0.154361, 0.135481, -0.668362, -0.189182, -0.130945, 0.005622, -0.366158, 1.172153, -0.621328, -0.621328, -0.223079, -0.060243, -0.172999, 0.071276, -0.037532, 0.133766, 0.121685, 0.121685, 0.121685, 0.088715, 0.088715, 0.077216, 0.077216, 0.048426, 0.048426, 0.448537, 0.095463, 0.095463, 0.086113, 0.086113, 0.066323, 0.066323, 0.161916, 0.169294]"
Cc1ncc(C[NH+](C)C(C)C(=O)OC(C)(C)C)s1,"[-0.406762, 0.290878, -0.45397, 0.006905, -0.039911, -0.081837, 0.018159, -0.25884, 0.003243, -0.381616, 0.592935, -0.552533, -0.326813, 0.456219, -0.435244, -0.435244, -0.435244, 0.017221, 0.151007, 0.151007, 0.151007, 0.141605, 0.156666, 0.156666, 0.309188, 0.1504, 0.1504, 0.1504, 0.15808, 0.14375, 0.14375, 0.14375, 0.12942, 0.12942, 0.12942, 0.12942, 0.12942, 0.12942, 0.12942, 0.12942, 0.12942]"
CC(=O)c1sc(S(C)(=O)=O)nc1Br,"[-0.480986, 0.582205, -0.544742, -0.185169, 0.230389, -0.004822, 1.223727, -0.561626, -0.657076, -0.657076, -0.32975, 0.215274, -0.020424, 0.163304, 0.163304, 0.163304, 0.233388, 0.233388, 0.233388]"
Cc1nc(N)c(CC(=O)N2CC(C)OC(c3ccccc3)C2)c(=O)[nH]1,"[-0.44751, 0.521906, -0.613633, 0.457957, -0.658397, -0.258604, -0.256828, 0.529475, -0.630425, -0.152495, -0.112809, 0.222747, -0.395406, -0.356778, 0.135882, 0.039167, -0.145367, -0.093763, -0.107247, -0.093763, -0.145367, -0.104421, 0.541031, -0.719291, -0.426481, 0.153089, 0.153089, 0.153089, 0.366716, 0.366716, 0.128917, 0.128917, 0.106324, 0.106324, 0.043214, 0.123483, 0.123483, 0.123483, 0.05582, 0.111867, 0.106873, 0.106142, 0.106873, 0.111867, 0.10149, 0.10149, 0.391152]"
C=CCn1c(C)nnc1SCCc1nc2ccccc2n1C,"[-0.316122, -0.063327, -0.02304, -0.092443, 0.365642, -0.421916, -0.439354, -0.391116, 0.22217, -0.052863, -0.10998, -0.203835, 0.341442, -0.589258, 0.143441, -0.168932, -0.118746, -0.108117, -0.184688, 0.078419, -0.035233, -0.216574, 0.142459, 0.142459, 0.103231, 0.115127, 0.115127, 0.152169, 0.152169, 0.152169, 0.106632, 0.106632, 0.127778, 0.127778, 0.122872, 0.106813, 0.109484, 0.124931, 0.125533, 0.125533, 0.125533]"
Nc1cccnc1S(=O)(=O)CCOCC(F)(F)F,"[-0.644196, 0.300028, -0.16692, -0.097585, 0.056821, -0.341776, -0.110212, 1.140013, -0.674004, -0.674004, -0.348012, 0.100681, -0.270433, -0.167632, 0.774808, -0.258115, -0.258115, -0.258115, 0.370905, 0.370905, 0.157779, 0.13548, 0.09515, 0.172198, 0.172198, 0.074695, 0.074695, 0.136384, 0.136384]"
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,"[-0.227499, -0.103882, -0.227499, 0.186022, -0.210564, -0.096808, -0.037527, 0.32447, -0.766754, -0.037527, -0.096808, -0.210564, 0.186022, -0.103882, -0.227499, -0.227499, -0.210564, -0.096808, -0.096808, -0.210564, 0.105641, 0.105641, 0.105641, 0.105641, 0.105641, 0.105641, 0.118002, 0.107478, 0.322925, 0.107478, 0.118002, 0.105641, 0.105641, 0.105641, 0.105641, 0.105641, 0.105641, 0.118002, 0.107478, 0.107478, 0.118002]"
CC(C)C1C=CCN1C(=O)Cn1c(=O)[nH]c2ccccc12,"[-0.360422, 0.074158, -0.360422, 0.103686, -0.15533, -0.125273, -0.023204, -0.177, 0.507931, -0.660287, -0.144737, -0.183687, 0.633395, -0.703738, -0.419703, 0.161787, -0.189061, -0.106917, -0.108845, -0.164707, 0.07452, 0.103098, 0.103098, 0.103098, 0.05248, 0.103098, 0.103098, 0.103098, 0.059632, 0.132373, 0.136447, 0.093645, 0.093645, 0.130272, 0.130272, 0.398605, 0.13692, 0.108514, 0.109482, 0.126981]"
[O-]C(=O)C1=CCC[C@H]2[C@@](CCc3cocc3)(C)[C@@H](C)C[C@@H](O)[C@]12C,"[-0.773168, 0.69568, -0.818117, -0.139609, -0.100767, -0.115743, -0.157266, -0.063848, 0.127099, -0.181298, -0.141162, 0.0368, -0.070944, -0.161813, 0.010375, -0.270043, -0.380717, 0.028166, -0.355197, -0.222346, 0.210312, -0.659928, 0.087292, -0.37579, 0.097443, 0.085695, 0.082626, 0.077391, 0.079057, 0.053813, 0.07379, 0.068354, 0.088806, 0.079289, 0.137364, 0.125094, 0.154463, 0.115568, 0.10548, 0.110123, 0.050084, 0.103781, 0.103851, 0.107511, 0.086651, 0.087487, 0.025387, 0.355175, 0.110743, 0.114114, 0.11289]"
COCCN1C(=O)c2ccccc2C(C(=O)NC(C)C)C12CCCC2,"[-0.131758, -0.307037, 0.034504, -0.065283, -0.195369, 0.497346, -0.669493, -0.094101, -0.088094, -0.105036, -0.068606, -0.145029, 0.096326, -0.2346, 0.571186, -0.645394, -0.434218, 0.26942, -0.392321, -0.392321, 0.229421, -0.214452, -0.115251, -0.115251, -0.214452, 0.095761, 0.095761, 0.095761, 0.071658, 0.071658, 0.090768, 0.090768, 0.110282, 0.115162, 0.114668, 0.111145, 0.129056, 0.341464, 0.045045, 0.115768, 0.115768, 0.115768, 0.115768, 0.115768, 0.115768, 0.091499, 0.091499, 0.072576, 0.072576, 0.072576, 0.072576, 0.091499, 0.091499]"
Cc1c(C)n(Cc2ccccc2)c2ncn(-c3nccs3)c(=N)c12,"[-0.335904, 0.019878, 0.124465, -0.37752, -0.081568, -0.054033, 0.074414, -0.154075, -0.092961, -0.108318, -0.091158, -0.140193, 0.249066, -0.468282, 0.213966, -0.182887, 0.240057, -0.412341, 0.049666, -0.205341, 0.099063, 0.456176, -0.814237, -0.236114, 0.110236, 0.101157, 0.111226, 0.128815, 0.122105, 0.140421, 0.103021, 0.10049, 0.112572, 0.10765, 0.10573, 0.108646, 0.098467, 0.130077, 0.133762, 0.189711, 0.324093]"
Cc1nc(S(=O)(=O)N2CCC(C)CC2)c(C#N)c(C)c1Cl,"[-0.418207, 0.313986, -0.348385, 0.042036, 1.105411, -0.600519, -0.600519, -0.290422, -0.010276, -0.180389, 0.078774, -0.360886, -0.180389, -0.010276, -0.044958, 0.323857, -0.46532, 0.170493, -0.39156, -0.008456, -0.043635, 0.148112, 0.148112, 0.148112, 0.077977, 0.077977, 0.089586, 0.089586, 0.048307, 0.103195, 0.103195, 0.103195, 0.089586, 0.089586, 0.077977, 0.077977, 0.149053, 0.149053, 0.149053]"
COCC(C)Cn1c(CO)nc2cc(N)ccc12,"[-0.134106, -0.300038, 0.037331, 0.017592, -0.361399, -0.068712, -0.062259, 0.27344, 0.043583, -0.597916, -0.613424, 0.171951, -0.323693, 0.29366, -0.738298, -0.227048, -0.159024, 0.049544, 0.092007, 0.092007, 0.092007, 0.059447, 0.059447, 0.062251, 0.109672, 0.109672, 0.109672, 0.101185, 0.101185, 0.093117, 0.093117, 0.422844, 0.141708, 0.353857, 0.353857, 0.125409, 0.126358]"
COC1C=CC23c4cc5c(cc4C[NH+](CC2O)C3C1)OCO5,"[-0.133022, -0.324966, 0.213892, -0.181949, -0.140901, 0.00586, -0.003775, -0.243423, 0.162789, 0.159397, -0.244587, 0.021076, -0.075708, -0.026118, -0.108667, 0.205732, -0.608117, 0.096115, -0.249594, -0.275678, 0.224818, -0.276806, 0.097227, 0.097227, 0.097227, 0.056815, 0.119589, 0.133812, 0.154402, 0.157688, 0.13107, 0.13107, 0.352739, 0.136394, 0.136394, 0.051756, 0.429765, 0.112988, 0.113002, 0.113002, 0.090734, 0.090734]"
Cc1cc(C)c2ncn(CCC3(O)CC[NH+](C)CC3)c(=O)c2c1,"[-0.378023, 0.170923, -0.188584, 0.105163, -0.368986, 0.169342, -0.456416, 0.208419, -0.120094, -0.015476, -0.26069, 0.363337, -0.667043, -0.255302, -0.02652, 0.033786, -0.24686, -0.02652, -0.255302, 0.492553, -0.5703, -0.120604, -0.173214, 0.124464, 0.124464, 0.124464, 0.124074, 0.121753, 0.121753, 0.121753, 0.135182, 0.1072, 0.1072, 0.110003, 0.110003, 0.354988, 0.115276, 0.115276, 0.113619, 0.113619, 0.343011, 0.141807, 0.141807, 0.141807, 0.113619, 0.113619, 0.115276, 0.115276, 0.115096]"
CN(C)c1nc(Br)nn1Cc1ccccc1,"[-0.214593, -0.170281, -0.214593, 0.378138, -0.568229, 0.325069, -0.051073, -0.418599, 0.104341, -0.088284, 0.070917, -0.142752, -0.092495, -0.103072, -0.092495, -0.142752, 0.106077, 0.106077, 0.106077, 0.106077, 0.106077, 0.106077, 0.116647, 0.116647, 0.111533, 0.109739, 0.108456, 0.109739, 0.111533]"
CC(=O)Oc1cn(C(C)=O)c2cccc(Cl)c12,"[-0.515432, 0.733498, -0.599373, -0.278933, 0.178796, -0.141857, -0.126133, 0.646025, -0.496596, -0.606309, 0.15946, -0.194058, -0.064149, -0.18334, 0.139209, -0.117694, -0.140892, 0.174018, 0.174018, 0.174018, 0.168711, 0.174959, 0.174959, 0.174959, 0.135494, 0.121239, 0.135405]"
Cc1cc(C)c(N2C(=O)C(C)(C)CS2(=O)=O)c(Cl)c1,"[-0.376054, 0.20411, -0.22741, 0.133296, -0.370774, 0.049893, -0.359169, 0.505122, -0.577559, 0.156702, -0.380852, -0.380852, -0.392211, 1.23248, -0.601199, -0.601199, 0.089954, -0.092884, -0.234777, 0.126399, 0.126399, 0.126399, 0.126681, 0.128752, 0.128752, 0.128752, 0.12803, 0.12803, 0.12803, 0.12803, 0.12803, 0.12803, 0.207527, 0.207527, 0.148018]"
Cc1cccc2c(=O)n(CCC(=O)NC(C)(C#N)CC(C)C)cnc12,"[-0.370836, 0.099185, -0.130098, -0.094774, -0.095588, -0.132065, 0.506499, -0.633102, -0.103929, -0.012164, -0.301729, 0.623458, -0.635998, -0.470889, 0.300223, -0.418393, 0.305932, -0.522679, -0.244259, 0.132647, -0.368452, -0.362991, 0.206511, -0.464221, 0.177551, 0.119023, 0.125817, 0.120092, 0.121412, 0.119001, 0.110873, 0.101483, 0.099376, 0.134909, 0.143847, 0.363249, 0.135205, 0.144072, 0.138044, 0.103616, 0.117296, 0.042772, 0.101814, 0.107859, 0.107237, 0.102932, 0.106614, 0.108211, 0.135406]"
O=C([O-])C(O)c1cccc(C[NH+]2CCOCC2)c1,"[-0.773428, 0.663182, -0.815389, 0.077359, -0.621034, 0.053813, -0.144298, -0.078132, -0.155705, 0.073646, -0.101142, 0.003472, -0.089262, 0.036918, -0.33737, 0.036918, -0.089262, -0.191695, 0.087203, 0.402765, 0.116946, 0.111197, 0.133763, 0.137811, 0.137811, 0.318183, 0.130838, 0.130838, 0.090305, 0.090305, 0.090305, 0.090305, 0.130838, 0.130838, 0.121157]"
COc1cccc2c(C(F)(F)F)c(C[NH3+])sc12,"[-0.124275, -0.222295, 0.236118, -0.238057, -0.059034, -0.177477, 0.077155, -0.242107, 0.777319, -0.247004, -0.245253, -0.25185, 0.019983, -0.005871, -0.437046, 0.065065, -0.107512, 0.107856, 0.107856, 0.107856, 0.139472, 0.118271, 0.116668, 0.143064, 0.143064, 0.399344, 0.399344, 0.399344]"
O=C(OC(C(=O)NCc1ccco1)c1ccccn1)c1cccs1,"[-0.567846, 0.609517, -0.286934, 0.010762, 0.53579, -0.665108, -0.382676, -0.031212, 0.187479, -0.246361, -0.204055, 0.011408, -0.182959, 0.205761, -0.167844, -0.024417, -0.138405, 0.106398, -0.406549, -0.1797, -0.084764, -0.1151, -0.15306, 0.135726, 0.115875, 0.3201, 0.111672, 0.111672, 0.152913, 0.147042, 0.126111, 0.134252, 0.124213, 0.130097, 0.093572, 0.146113, 0.14212, 0.178397]"
O=C1c2c(O)c(C)c3c(oc(C)c3)c2C(O)C(OC)C1,"[-0.549882, 0.500413, -0.229263, 0.267415, -0.519016, 0.001045, -0.345425, 0.005616, 0.132568, -0.228341, 0.335954, -0.418684, -0.336559, -0.043112, 0.172278, -0.611858, 0.13548, -0.307898, -0.128479, -0.328443, 0.405942, 0.117895, 0.127869, 0.118258, 0.149532, 0.14612, 0.145734, 0.170354, 0.062331, 0.417578, 0.067371, 0.091475, 0.093113, 0.107792, 0.127422, 0.147407]"
S=P(S)(c1ccccc1)C(C([O-])=O)C([O-])=O,"[-0.625008, 0.747594, -0.48614, -0.05724, -0.068438, -0.117915, -0.118202, -0.10539, -0.041903, -0.421217, 0.706159, -0.655639, -0.729917, 0.697725, -0.692382, -0.72694, 0.207355, 0.085477, 0.063176, 0.057191, 0.071709, 0.113239, 0.096706]"
OCc1cc(I)c(O)c(Br)n1,"[-0.611545, 0.068465, 0.214718, -0.197504, -0.000774, -0.032757, 0.222462, -0.492827, 0.127474, -0.093166, -0.3767, 0.410858, 0.080188, 0.080188, 0.155792, 0.445129]"
COc1ccccc1-c1nc2cccc(C)n2c1C(C)C#N,"[-0.133032, -0.222428, 0.225961, -0.237315, -0.064503, -0.137593, -0.100581, -0.077693, 0.135393, -0.616488, 0.305562, -0.210761, -0.050455, -0.233596, 0.248885, -0.414917, -0.039614, 0.002279, -5e-05, -0.357872, 0.358545, -0.537849, 0.108107, 0.108107, 0.108107, 0.13026, 0.112939, 0.109868, 0.115167, 0.147563, 0.120315, 0.138246, 0.146534, 0.146534, 0.146534, 0.142982, 0.12562, 0.12562, 0.12562]"
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccco1,"[-0.362796, 0.124602, -0.285484, 0.632944, -0.58562, -0.284243, 0.562736, -0.539717, -0.380709, 0.426843, -0.43868, -0.652361, -0.237652, 0.624026, -0.576829, -0.299536, 0.122542, -0.365067, -0.034277, 0.174913, -0.236503, -0.20465, 0.00781, -0.152117, 0.119013, 0.119013, 0.119013, 0.073053, 0.073053, 0.168016, 0.149524, 0.149524, 0.125169, 0.125169, 0.125169, 0.444807, 0.104154, 0.071432, 0.071432, 0.119013, 0.119013, 0.119013, 0.120714, 0.162035, 0.148546, 0.133947]"
CCCn1nnnc1CS(=O)c1cccc(Br)c1,"[-0.329402, -0.096258, -0.060997, 0.096642, -0.160017, -0.125723, -0.362819, 0.291719, -0.357674, 0.601484, -0.674127, -0.029967, -0.115437, -0.055498, -0.126337, 0.12189, -0.126243, -0.146384, 0.105237, 0.105237, 0.105237, 0.089697, 0.089697, 0.114675, 0.114675, 0.193297, 0.193297, 0.140465, 0.127054, 0.139702, 0.136875]"
S(Sc1c(N)cc(C([O-])=O)cc1)c1c(N)cc(C([O-])=O)cc1,"[-0.079119, -0.082405, -0.07064, 0.280553, -0.688829, -0.226222, -0.04189, 0.69044, -0.826795, -0.822823, -0.154533, -0.105361, -0.075147, 0.283212, -0.671653, -0.22256, -0.038901, 0.693145, -0.82509, -0.829005, -0.15797, -0.112715, 0.340448, 0.364542, 0.126527, 0.106079, 0.110738, 0.366023, 0.335395, 0.122218, 0.104927, 0.107412]"
[O-]C(=O)[C@]1(NC(=O)c2ccccc2)C[NH2+][C@@H](C([O-])=O)C1,"[-0.752706, 0.639945, -0.765795, 0.137556, -0.424245, 0.554587, -0.641461, -0.058687, -0.109284, -0.093371, -0.082862, -0.093144, -0.10064, -0.071215, -0.204967, 0.006598, 0.680957, -0.782606, -0.793123, -0.23127, 0.307835, 0.118609, 0.11416, 0.109731, 0.113512, 0.109054, 0.118346, 0.123209, 0.365709, 0.356242, 0.120063, 0.119925, 0.109338]"
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,"[-0.337825, -0.145324, 0.272299, -0.489845, -0.11924, -0.331432, 0.244444, -0.345046, 0.315991, -0.509761, 0.506501, -0.58007, -0.333214, 0.192694, -0.012198, -0.108853, -0.241602, 0.332688, -0.581288, -0.241602, -0.108853, -0.255767, 0.120969, 0.120969, 0.120969, 0.440141, 0.114328, 0.114328, 0.114328, 0.406011, 0.142248, 0.142248, 0.063591, 0.113978, 0.136649, 0.475922, 0.136649, 0.113978]"
O=C1CC(C(=O)NC2CCSc3ccccc32)=c2ccccc2=N1,"[-0.669251, 0.657584, -0.345891, 0.082858, 0.532547, -0.633676, -0.409687, 0.144423, -0.17111, -0.126399, -0.136194, 0.025648, -0.149913, -0.091877, -0.117248, -0.129063, -0.003985, -0.034455, -0.096268, -0.104551, 0.003094, -0.200461, 0.342059, -0.61314, 0.208972, 0.208972, 0.361046, 0.077635, 0.102277, 0.102277, 0.114064, 0.114064, 0.11964, 0.111441, 0.107271, 0.108633, 0.117103, 0.128642, 0.131405, 0.131515]"
N#Cc1c(N)nc(-c2ccc(Cl)cc2)c(C#N)c1C#N,"[-0.423368, 0.311735, -0.091267, 0.489097, -0.79603, -0.4274, 0.260793, -0.003391, -0.093229, -0.154489, 0.169048, -0.13551, -0.154489, -0.093229, -0.047603, 0.297085, -0.419523, 0.082538, 0.281127, -0.373889, 0.377225, 0.377225, 0.136952, 0.146819, 0.146819, 0.136952]"
O=C1OCc2c1ccc(NC(=O)C(O)CC(c1ccccc1)(C)C)c2,"[-0.635484, 0.604222, -0.321632, 0.015352, 0.092498, -0.156525, -0.045454, -0.201862, 0.283613, -0.392186, 0.531267, -0.607025, 0.144206, -0.582458, -0.255812, 0.199622, 0.05818, -0.143632, -0.101718, -0.118055, -0.099528, -0.158777, -0.384781, -0.388292, -0.244208, 0.121066, 0.117311, 0.131637, 0.134059, 0.337608, 0.083583, 0.429582, 0.089514, 0.108388, 0.102753, 0.10507, 0.104914, 0.105174, 0.105622, 0.113981, 0.110117, 0.1129, 0.106571, 0.112596, 0.108839, 0.167185]"
CC(C)n1c(CCCC(=O)[O-])nc2c1CCC([NH3+])C2,"[-0.390598, 0.212626, -0.390598, -0.110706, 0.301423, -0.213266, -0.092876, -0.282325, 0.729632, -0.769359, -0.886878, -0.645551, 0.118189, 0.046454, -0.16425, -0.188713, 0.206086, -0.478018, -0.235527, 0.120148, 0.120148, 0.120148, 0.056179, 0.120148, 0.120148, 0.120148, 0.106289, 0.106289, 0.074293, 0.074293, 0.110255, 0.110255, 0.093003, 0.093003, 0.099542, 0.099542, 0.076657, 0.399587, 0.399587, 0.399587, 0.107504, 0.107504]"
Cc1nc(CSc2ccc(Cl)cc2)sc1C[NH3+],"[-0.389167, 0.253118, -0.470172, 0.235944, -0.213234, -0.154696, 0.059509, -0.10161, -0.157911, 0.159258, -0.145484, -0.157343, -0.102117, 0.021799, -0.112152, 0.02927, -0.441118, 0.133348, 0.136098, 0.135694, 0.144623, 0.143276, 0.124268, 0.14412, 0.144349, 0.130204, 0.132072, 0.124393, 0.402253, 0.393854, 0.397556]"
C=CCC[C@@H]([C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1,"[-0.360434, -0.020962, -0.12575, -0.148659, -0.195675, 0.213531, -0.619452, 0.02252, -0.130922, -0.09128, -0.097862, -0.09128, -0.130922, 1.102873, -0.670523, -0.670523, -0.133822, -0.073004, -0.148141, 0.193338, -0.385678, -0.148141, -0.073004, 0.134526, 0.134526, 0.09379, 0.08309, 0.08309, 0.08625, 0.08625, 0.136988, 0.052075, 0.439747, 0.111996, 0.109425, 0.108212, 0.109425, 0.111996, 0.129365, 0.129616, 0.128141, 0.128141, 0.128141, 0.129616, 0.129365]"
CC1COCC2(CCC[NH+](Cc3ccccc3)C2)[NH2+]1,"[-0.395174, 0.161741, -0.001232, -0.297376, -0.048714, 0.213327, -0.236954, -0.128392, -0.050016, 0.017841, -0.100296, 0.05865, -0.149481, -0.094451, -0.093898, -0.09269, -0.143116, -0.150923, -0.273519, 0.132341, 0.13858, 0.133295, 0.099907, 0.084794, 0.093689, 0.127345, 0.091321, 0.129364, 0.119143, 0.102607, 0.097775, 0.129057, 0.107011, 0.31218, 0.139005, 0.14389, 0.13066, 0.111314, 0.109298, 0.108348, 0.120969, 0.155677, 0.158394, 0.370257, 0.358451]"
O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCOCC1,"[-0.663494, 0.648395, -0.537975, 0.420788, 0.654957, -0.213733, -0.223656, -0.229671, -0.279026, 0.157338, -0.190309, -0.111963, -0.106745, -0.190485, 0.164017, -0.295009, -0.216367, -0.065119, 0.05024, -0.360933, 0.054769, -0.059189, 0.375517, 0.148821, 0.112548, 0.112548, 0.148821, 0.099297, 0.099297, 0.074432, 0.074432, 0.074432, 0.074432, 0.099297, 0.099297]"
[O-]C(=O)C1=C[C@@H]([N@@H+]2[C@@H](CO)CCCCC2)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.820191, 0.709013, -0.809332, -0.002442, -0.230729, 0.069023, -0.067005, 0.073223, 0.054499, -0.562705, -0.191333, -0.125681, -0.137493, -0.143111, -0.039218, 0.045211, -0.461637, 0.65894, -0.687819, -0.515173, 0.151739, -0.473469, -0.216223, 0.146968, 0.122966, 0.295527, 0.076679, 0.091785, 0.090261, 0.436546, 0.094831, 0.107801, 0.079762, 0.083838, 0.089645, 0.082328, 0.091887, 0.094085, 0.109562, 0.108851, 0.101684, 0.320781, 0.1576, 0.182015, 0.184133, 0.122221, 0.388686, 0.396915, 0.412209, 0.135055, 0.11729]"
s1c2c(nc1C1(OC(=O)C)C=CC(=O)C=C1)cccc2,"[0.02803, -0.012582, 0.181522, -0.404896, 0.143019, 0.251202, -0.332777, 0.731906, -0.58363, -0.510365, -0.08716, -0.201997, 0.509516, -0.581691, -0.212018, -0.077521, -0.152901, -0.093568, -0.086403, -0.127278, 0.180099, 0.160745, 0.179329, 0.151112, 0.147938, 0.152912, 0.155944, 0.132205, 0.112845, 0.114783, 0.131677]"
CCCNc1c(N2CCCC(C(=O)OCC)C2)c(=O)c1=O,"[-0.327133, -0.099487, 0.024688, -0.332328, 0.058631, 0.005875, 0.010239, -0.03499, -0.146718, -0.140925, -0.139228, 0.626367, -0.614704, -0.284609, 0.126121, -0.361948, -0.053663, 0.272514, -0.508763, 0.25068, -0.573615, 0.101626, 0.101626, 0.101626, 0.074754, 0.074754, 0.06684, 0.06684, 0.302633, 0.093288, 0.093288, 0.095664, 0.095664, 0.086777, 0.086777, 0.124101, 0.069328, 0.069328, 0.118021, 0.118021, 0.118021, 0.092011, 0.092011]"
CCOC1COCC1[NH2+]CC(=O)Nc1ccc(Cl)c(OC)c1,"[-0.365713, 0.116553, -0.358179, 0.122207, -0.008691, -0.331118, -0.004691, 0.053906, -0.193347, -0.171434, 0.577045, -0.586956, -0.407192, 0.264173, -0.206961, -0.122367, 0.015937, -0.106428, 0.210242, -0.251207, -0.130273, -0.310267, 0.11497, 0.11497, 0.11497, 0.056773, 0.056773, 0.087148, 0.080715, 0.080715, 0.098349, 0.098349, 0.122981, 0.362372, 0.362372, 0.170337, 0.170337, 0.36754, 0.124094, 0.134926, 0.102086, 0.102086, 0.102086, 0.169812]"
CC[NH2+]Cc1cccc(OCC2CC=CCC2C)n1,"[-0.361932, 0.05355, -0.177219, -0.079509, 0.246103, -0.229356, 0.004264, -0.272075, 0.426349, -0.28069, 0.037396, -0.034508, -0.142254, -0.133133, -0.137769, -0.14615, 0.058756, -0.370054, -0.491314, 0.121763, 0.121763, 0.121763, 0.086993, 0.086993, 0.361767, 0.361767, 0.125605, 0.125605, 0.136252, 0.127715, 0.152726, 0.074063, 0.074063, 0.063858, 0.082088, 0.082088, 0.093896, 0.093435, 0.083603, 0.083603, 0.052282, 0.105285, 0.105285, 0.105285]"
O=C(NN1C(=O)[C@@]2(C)C(C)(C)[C@@H](C1=O)CC2)c1ccc(OC)cc1,"[-0.620871, 0.542531, -0.325435, -0.097922, 0.499635, -0.534607, 0.013997, -0.369502, 0.179602, -0.388352, -0.388352, -0.175578, 0.533902, -0.578056, -0.144446, -0.176126, -0.099723, -0.070976, -0.225476, 0.278383, -0.233191, -0.133112, -0.225476, -0.070976, 0.355926, 0.120981, 0.120981, 0.120981, 0.121031, 0.121031, 0.121031, 0.121031, 0.121031, 0.121031, 0.119127, 0.097026, 0.097026, 0.101238, 0.101238, 0.122545, 0.138438, 0.109152, 0.109152, 0.109152, 0.138438, 0.122545]"
CCn1c(NC(=O)C(C)COC)nc2cc(F)ccc12,"[-0.354017, 0.0209, -0.122184, 0.470478, -0.453861, 0.60791, -0.611168, -0.103406, -0.341881, 0.046386, -0.297881, -0.133438, -0.617119, 0.187684, -0.310557, 0.286711, -0.172672, -0.243774, -0.143503, 0.06443, 0.115432, 0.115432, 0.115432, 0.103584, 0.103584, 0.359857, 0.110825, 0.118104, 0.118104, 0.118104, 0.061326, 0.061326, 0.094007, 0.094007, 0.094007, 0.161869, 0.145646, 0.130316]"
Nc1nc2c(C(=O)[O-])cc(N3CCCC(C(=O)[O-])C3)cn2n1,"[-0.716896, 0.570974, -0.690387, 0.252168, -0.13466, 0.728515, -0.808789, -0.805705, -0.186026, 0.142683, -0.177223, -0.02024, -0.141168, -0.133458, -0.134485, 0.720527, -0.85436, -0.824777, -0.03303, -0.159103, 0.214067, -0.569772, 0.385286, 0.38892, 0.14443, 0.063892, 0.089589, 0.079299, 0.086188, 0.079112, 0.07819, 0.083243, 0.079815, 0.062789, 0.140392]"
O=C(NC(n1ccnn1)C(Cl)(Cl)Cl)c1ccccc1,"[-0.626073, 0.570797, -0.45606, 0.139754, 0.074695, -0.076691, -0.054441, -0.296062, -0.134256, 0.237213, -0.106107, -0.087645, -0.097989, -0.062487, -0.09531, -0.094673, -0.075491, -0.09345, -0.096848, 0.331314, 0.154671, 0.193433, 0.161336, 0.120794, 0.116835, 0.115108, 0.116835, 0.120794]"
Clc1ccc(NC(=O)OC[C@H]2[C@H](C[N+](C)(C)C)C2)cc1,"[-0.161622, 0.131532, -0.147032, -0.182602, 0.251212, -0.462175, 0.745584, -0.659636, -0.336397, 0.058566, -0.056555, -0.06482, -0.089131, 0.263461, -0.280952, -0.276493, -0.278168, -0.276733, -0.187792, -0.144466, 0.133974, 0.142776, 0.375303, 0.086119, 0.079208, 0.103481, 0.104648, 0.124465, 0.124483, 0.150527, 0.15033, 0.152563, 0.153052, 0.153323, 0.150439, 0.152365, 0.151188, 0.147554, 0.127901, 0.129298, 0.126941, 0.134281]"
Brc1ncccc1I,"[-0.120951, 0.23213, -0.386778, 0.119711, -0.130279, -0.038925, -0.03308, -0.045226, 0.113056, 0.142683, 0.147658]"
NS(=O)(=O)c1cc(OC2CC2)cnc1I,"[-0.806357, 1.291686, -0.652584, -0.652584, -0.155547, -0.128392, 0.236662, -0.246326, 0.154346, -0.266198, -0.266198, -0.000844, -0.327153, 0.180331, -0.082612, 0.406017, 0.406017, 0.170064, 0.085663, 0.129938, 0.129938, 0.129938, 0.129938, 0.134256]"
CC(C#N)CN(C)C(=O)C1CCCC(C(=O)N(C)CC(C)C#N)C1,"[-0.353458, 0.011698, 0.355984, -0.546739, -0.061585, -0.102754, -0.23794, 0.498953, -0.652123, -0.097636, -0.144093, -0.116001, -0.142799, -0.094169, 0.50393, -0.654781, -0.122849, -0.229884, -0.05891, 0.007264, -0.3535, 0.357591, -0.547963, -0.158992, 0.126708, 0.123435, 0.126509, 0.119309, 0.087645, 0.110459, 0.134469, 0.115109, 0.105466, 0.089865, 0.077312, 0.088476, 0.077846, 0.081273, 0.086758, 0.079659, 0.087614, 0.132759, 0.111335, 0.10671, 0.097875, 0.109746, 0.122931, 0.13155, 0.123464, 0.125634, 0.070387, 0.090451]"
C=C(C)Cn1c(N)cc(=O)nc1SCc1ccccc1,"[-0.420683, 0.186875, -0.379022, -0.09479, -0.117769, 0.462126, -0.643812, -0.504641, 0.606367, -0.764632, -0.579175, 0.334668, -0.083573, -0.174279, 0.104238, -0.144981, -0.093965, -0.1039, -0.093955, -0.149852, 0.14388, 0.14388, 0.124867, 0.124867, 0.124867, 0.12327, 0.12327, 0.385861, 0.385861, 0.174046, 0.119775, 0.119775, 0.115835, 0.109714, 0.109438, 0.109714, 0.115835]"
COc1ccc2oc(C)c(C(=O)NC3(C(=O)[O-])CC3)c2c1,"[-0.125992, -0.256262, 0.251999, -0.23546, -0.167177, 0.169385, -0.220521, 0.30934, -0.41724, -0.273431, 0.592033, -0.63276, -0.418939, 0.150816, 0.658666, -0.808237, -0.787099, -0.257489, -0.257489, 0.016934, -0.259053, 0.104689, 0.104689, 0.104689, 0.131272, 0.144075, 0.14857, 0.14857, 0.14857, 0.298244, 0.125145, 0.125145, 0.125145, 0.125145, 0.134025]"
O=C(ON=C(N1N=C(c2ccccc2)C[C@@H]1OC)C)c1occc1,"[-0.578343, 0.536179, -0.163752, -0.414982, 0.387321, -0.072655, -0.357402, 0.245021, 0.017873, -0.121844, -0.094218, -0.085386, -0.091232, -0.115287, -0.292731, 0.27096, -0.313887, -0.13936, -0.446181, 0.024094, -0.144611, 0.079852, -0.198785, -0.136724, 0.119255, 0.113108, 0.111437, 0.112466, 0.106451, 0.145937, 0.146192, 0.080373, 0.113619, 0.093516, 0.10224, 0.149286, 0.172438, 0.161301, 0.147184, 0.162415, 0.168864]"
CN(C(=O)Nc1cccnc1N1CCCC1)C1C2CCOC2C1(C)C,"[-0.209775, -0.187318, 0.651511, -0.725853, -0.443654, 0.110763, -0.115863, -0.168689, 0.088026, -0.436078, 0.250931, -0.21377, -0.018985, -0.136096, -0.136096, -0.018985, 0.036358, -0.106199, -0.192998, 0.073755, -0.400261, 0.120363, 0.137921, -0.377516, -0.377516, 0.109918, 0.109918, 0.109918, 0.350914, 0.121539, 0.127295, 0.086366, 0.065945, 0.065945, 0.074913, 0.074913, 0.074913, 0.074913, 0.065945, 0.065945, 0.081955, 0.087727, 0.092217, 0.092217, 0.066835, 0.066835, 0.050352, 0.113097, 0.113097, 0.113097, 0.113097, 0.113097, 0.113097]"
C/[NH+]=c1\c(NS(=O)(=O)c2ccccc2F)c(O)oc2ccccc12,"[-0.179514, -0.17937, 0.237756, -0.080718, -0.518824, 1.212769, -0.632645, -0.632645, -0.243859, -0.045706, -0.112618, -0.015352, -0.226003, 0.323899, -0.143541, 0.486116, -0.458841, -0.211046, 0.248922, -0.191673, -0.037948, -0.100194, -0.090403, -0.112415, 0.11974, 0.11974, 0.11974, 0.345484, 0.368417, 0.143078, 0.131357, 0.1321, 0.171864, 0.501772, 0.158225, 0.120776, 0.125663, 0.145896]"
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,"[-0.548506, 0.48844, -0.121625, -0.045234, 0.054328, -0.256112, 0.342454, -0.665653, -0.158069, -0.329133, -0.266519, -0.160645, -0.153497, -0.053563, 0.137674, -0.385338, -0.184952, -0.115931, -0.177805, 0.073202, 0.357512, -0.499827, -0.381641, 0.101505, 0.102014, 0.102014, 0.450026, 0.128527, 0.112209, 0.112209, 0.112209, 0.110364, 0.110364, 0.087955, 0.087955, 0.082822, 0.082822, 0.058607, 0.113207, 0.113207, 0.113207, 0.075602, 0.075602, 0.073219, 0.073219, 0.087528, 0.087528, 0.059486, 0.112344, 0.112344, 0.112344]"
O=C1CC[C@@H](COC(=O)[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)N1,"[-0.738676, 0.621462, -0.268738, -0.157431, 0.14198, 0.005822, -0.3054, 0.617225, -0.551789, -0.187802, 0.025071, -0.1896, 0.041758, -0.193913, 0.043915, -0.194609, -0.196028, 0.029563, -0.191075, -0.437135, 0.128599, 0.12719, 0.093338, 0.09784, 0.063521, 0.097846, 0.094204, 0.110052, 0.053613, 0.07445, 0.077449, 0.047009, 0.070625, 0.071233, 0.048666, 0.082225, 0.073061, 0.067062, 0.07744, 0.050486, 0.07615, 0.074098, 0.329245]"
C[N+]1=CCN=C1c1nc2c(cnn2C2CCCCC2)[nH]1,"[-0.258246, 0.124652, 0.146884, -0.105574, -0.372049, 0.228797, 0.23877, -0.451367, 0.169086, 0.078048, -0.099976, -0.33658, 0.067828, 0.108567, -0.180888, -0.116531, -0.127596, -0.118278, -0.18198, -0.270393, 0.151753, 0.151753, 0.151753, 0.212548, 0.206304, 0.206304, 0.15315, 0.081457, 0.082353, 0.082353, 0.071871, 0.071871, 0.069869, 0.069869, 0.071871, 0.071871, 0.082353, 0.082353, 0.385171]"
O=S1(=O)N=C(c2ccc(Cl)nc2)Nc2ccccc21,"[-0.66174, 1.236133, -0.658058, -0.621033, 0.44792, -0.066702, -0.032664, -0.191683, 0.320584, -0.123724, -0.41482, 0.119744, -0.379254, 0.257012, -0.189228, -0.04067, -0.103719, -0.063694, -0.217905, 0.164552, 0.171641, 0.11766, 0.38148, 0.162662, 0.122117, 0.128235, 0.135153]"
Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.690407, 0.305147, -0.355857, 0.172848, -0.173115, -0.24, 1.103345, -0.64098, -0.64098, -0.123389, -0.053908, -0.152931, 0.178412, -0.128862, -0.152931, -0.053908, 0.351629, 0.351629, 0.187068, 0.186213, 0.128287, 0.157202, 0.157202, 0.128287]"
CCOC(=O)C1(Cc2ccccc2-c2ccncc2)C[NH2+]CCO1,"[-0.371887, 0.130886, -0.276658, 0.557201, -0.569497, 0.156285, -0.273622, 0.06779, -0.140183, -0.098176, -0.097473, -0.134176, 0.000456, 0.121964, -0.183313, 0.115864, -0.441603, 0.115864, -0.183313, -0.097384, -0.158291, -0.043518, 0.044459, -0.318017, 0.122661, 0.122661, 0.122661, 0.07225, 0.07225, 0.121066, 0.121066, 0.10875, 0.111638, 0.11064, 0.114687, 0.130123, 0.092833, 0.092833, 0.130123, 0.139725, 0.139725, 0.368332, 0.368332, 0.120661, 0.120661, 0.086332, 0.086332]"
O=C(C1=CCC23c4c(ccc(O)c4)CC([NH+](C)CC2)C3C1)C,"[-0.589126, 0.536555, -0.069968, -0.03786, -0.187899, 0.09346, 0.025999, 0.016336, -0.116566, -0.26265, 0.3361, -0.574837, -0.284909, -0.230585, 0.111344, 0.004585, -0.236142, -0.040696, -0.201779, -0.076311, -0.175411, -0.478062, 0.112079, 0.111338, 0.115116, 0.116143, 0.141529, 0.462853, 0.130739, 0.109481, 0.110438, 0.099633, 0.345994, 0.140444, 0.147717, 0.133896, 0.112747, 0.117118, 0.08845, 0.113508, 0.088986, 0.091306, 0.094854, 0.153804, 0.156772, 0.14348]"
CC(C)[NH+](C)CC(=O)Oc1ccc(NC(=O)c2cccs2)cc1,"[-0.401502, 0.208014, -0.401502, 0.015479, -0.251661, -0.226193, 0.638192, -0.545678, -0.279514, 0.237043, -0.190439, -0.167713, 0.233804, -0.404194, 0.569469, -0.645404, -0.153484, -0.120505, -0.117069, -0.169083, 0.101339, -0.167713, -0.190439, 0.132112, 0.132112, 0.132112, 0.097405, 0.132112, 0.132112, 0.132112, 0.32299, 0.148353, 0.148353, 0.148353, 0.188661, 0.188661, 0.149806, 0.13995, 0.349796, 0.154368, 0.137706, 0.17192, 0.13995, 0.149806]"
Clc1c(Cl)c(C(=O)C=C)ccc1OCC([O-])=O,"[-0.075788, -0.016605, 0.076815, -0.077204, -0.114833, 0.48913, -0.548201, -0.202613, -0.163175, -0.067428, -0.219086, 0.232394, -0.219092, -0.089396, 0.721805, -0.818509, -0.822043, 0.132528, 0.151306, 0.138144, 0.134726, 0.150468, 0.101352, 0.105305]"
Cc1cn(-c2ccc(Br)cc2)[nH]c1=O,"[-0.332665, -0.052697, -0.077864, 0.027062, 0.14677, -0.166789, -0.127221, 0.097756, -0.153946, -0.127221, -0.166789, -0.346336, 0.504215, -0.697069, 0.123641, 0.123641, 0.123641, 0.169579, 0.143464, 0.136176, 0.136176, 0.143464, 0.373012]"
s1c(N)nnc1-c1nc(N2CCCCC2)c([N+](=O)[O-])n1C,"[0.009792, 0.398049, -0.584901, -0.418903, -0.177363, 0.040188, 0.274445, -0.511738, 0.274405, -0.133161, -0.026321, -0.146723, -0.127313, -0.146723, -0.026321, -0.049377, 0.582527, -0.510474, -0.502924, 0.026462, -0.220636, 0.40901, 0.40901, 0.07838, 0.07838, 0.081972, 0.081972, 0.073197, 0.073197, 0.081972, 0.081972, 0.07838, 0.07838, 0.123729, 0.123729, 0.123729]"
Cc1ccccc1OCC(C[NH3+])c1cc(C)n(C2CC2)c1C,"[-0.363677, 0.051302, -0.150685, -0.139226, -0.083731, -0.243597, 0.196156, -0.244573, 0.024026, -0.046034, 0.034885, -0.42638, -0.100901, -0.385468, 0.164303, -0.386633, -0.075759, 0.095269, -0.250705, -0.247073, 0.10646, -0.377382, 0.116113, 0.12171, 0.121909, 0.108833, 0.104481, 0.1052, 0.128455, 0.080878, 0.078163, 0.091456, 0.107146, 0.094586, 0.396127, 0.398512, 0.334148, 0.139503, 0.115897, 0.134454, 0.123909, 0.075345, 0.1234, 0.128599, 0.122203, 0.127837, 0.12553, 0.126866, 0.11816]"
Cc1nn2c3ccccc3n(C)c2c1C(=O)OCC[NH+](C)C,"[-0.394502, 0.291347, -0.450542, 0.090167, 0.07015, -0.156637, -0.104503, -0.100757, -0.172946, 0.081074, -0.026714, -0.211049, 0.214734, -0.347278, 0.625163, -0.623371, -0.261357, 0.032016, -0.077975, 0.085464, -0.247758, -0.247758, 0.136084, 0.136084, 0.136084, 0.134924, 0.115456, 0.114171, 0.136682, 0.124919, 0.124919, 0.124919, 0.092109, 0.092109, 0.126157, 0.126157, 0.338439, 0.145637, 0.145637, 0.145637, 0.145637, 0.145637, 0.145637]"
CC(C)([NH3+])c1nc2cc(S(N)(=O)=O)ccc2o1,"[-0.427545, 0.306874, -0.428223, -0.515885, 0.335938, -0.447625, 0.137689, -0.124245, -0.133827, 1.281221, -0.834613, -0.663983, -0.666708, -0.075142, -0.161308, 0.200047, -0.193216, 0.150131, 0.149865, 0.142454, 0.149096, 0.134425, 0.151285, 0.403763, 0.418628, 0.42593, 0.158126, 0.411885, 0.405241, 0.14296, 0.16676]"
S=C(Nc1ccc(C#N)cc1)c1c(C2CC2)onc1,"[-0.598219, 0.364762, -0.282456, 0.245059, -0.173473, -0.089156, 0.020898, 0.324329, -0.524049, -0.080402, -0.174676, -0.173494, 0.232582, -0.090859, -0.20498, -0.211701, -0.058817, -0.296482, 0.028507, 0.365166, 0.158191, 0.146145, 0.142304, 0.133905, 0.124426, 0.121008, 0.119056, 0.121528, 0.126671, 0.184225]"
Cc1ccc(C)c(C2NC(N)=Nc3nc4ccccc4n32)c1,"[-0.374659, 0.156208, -0.158232, -0.157583, 0.116247, -0.379772, -0.059874, 0.266234, -0.475335, 0.651075, -0.674411, -0.749609, 0.50137, -0.688392, 0.172892, -0.179897, -0.120991, -0.119527, -0.183853, 0.104062, -0.213864, -0.187502, 0.119348, 0.119348, 0.119348, 0.112026, 0.109115, 0.123117, 0.123117, 0.123117, 0.076218, 0.370973, 0.395415, 0.395415, 0.123959, 0.105785, 0.108648, 0.120876, 0.109589]"
COc1ccc(Cl)c2c1N(C(=O)C(C)c1c(C)noc1C)CCC2,"[-0.128897, -0.20152, 0.173284, -0.219441, -0.148989, 0.07788, -0.145206, -0.01497, 0.03836, -0.247426, 0.525996, -0.566438, -0.044923, -0.352346, -0.177504, 0.261521, -0.386099, -0.392503, -0.092911, 0.268341, -0.408865, -0.01424, -0.144822, -0.148939, 0.107076, 0.107076, 0.107076, 0.139247, 0.131446, 0.121048, 0.120837, 0.120837, 0.120837, 0.143766, 0.143766, 0.143766, 0.150284, 0.150284, 0.150284, 0.08355, 0.08355, 0.091402, 0.091402, 0.091561, 0.091561]"
O=C([O-])C#Cc1cn(-c2ccccc2)nc1-c1ccccc1,"[-0.806515, 0.777129, -0.822328, -0.282698, -0.01736, -0.022908, -0.091087, 0.163376, 0.140694, -0.176869, -0.077942, -0.110024, -0.077942, -0.176869, -0.37054, 0.126076, 0.03914, -0.124573, -0.09502, -0.099682, -0.09502, -0.124573, 0.18667, 0.128201, 0.115423, 0.110314, 0.115423, 0.128201, 0.10451, 0.110975, 0.110331, 0.110975, 0.10451]"
CCOC(=O)C1C(C)C(C)=[N+](CCc2c[nH]c3ccccc23)C1C,"[-0.367359, 0.118551, -0.284325, 0.632348, -0.585455, -0.21614, -0.026962, -0.361905, 0.359677, -0.453001, -0.00443, -0.049639, -0.163052, -0.054968, -0.059878, -0.289479, 0.164212, -0.202435, -0.121887, -0.148282, -0.141607, -0.053872, 0.157505, -0.393794, 0.120652, 0.120652, 0.120652, 0.072589, 0.072589, 0.159749, 0.122997, 0.125258, 0.125258, 0.125258, 0.179028, 0.179028, 0.179028, 0.110454, 0.110454, 0.100532, 0.100532, 0.129115, 0.366402, 0.125208, 0.103414, 0.103602, 0.105024, 0.105592, 0.127704, 0.127704, 0.127704]"
O=C([O-])c1nc(-c2cccs2)oc1C1COCCO1,"[-0.78329, 0.693045, -0.822573, -0.035781, -0.502332, 0.383641, -0.098463, -0.118642, -0.113959, -0.168785, 0.095008, -0.187322, 0.159001, 0.097924, -0.008424, -0.325311, 0.013299, 0.021766, -0.341088, 0.144251, 0.137942, 0.17377, 0.076556, 0.086992, 0.086992, 0.083003, 0.083003, 0.084889, 0.084889]"
Cc1cccn2c(NC(=O)N(C)C(C)CC#N)c(-c3ccccc3)[nH+]c12,"[-0.368331, 0.069484, -0.107402, -0.135697, 0.026544, -0.014431, 0.174989, -0.457917, 0.638441, -0.679174, -0.191917, -0.227584, 0.180637, -0.399646, -0.25984, 0.407027, -0.565686, 0.083517, 0.040315, -0.130873, -0.090454, -0.088078, -0.090454, -0.130873, -0.286075, 0.249732, 0.138135, 0.138135, 0.138135, 0.145919, 0.152269, 0.143363, 0.338304, 0.125611, 0.125611, 0.125611, 0.071795, 0.12678, 0.12678, 0.12678, 0.16955, 0.16955, 0.130003, 0.115325, 0.114387, 0.115325, 0.130003, 0.386375]"
COC(=O)C1C(C)OC(C)(C)N1C(=O)OC(C)(C)C,"[-0.125636, -0.252961, 0.576184, -0.556945, -0.080535, 0.248013, -0.406259, -0.388918, 0.498772, -0.459846, -0.459846, -0.320587, 0.721571, -0.652455, -0.34925, 0.458134, -0.434284, -0.434284, -0.434284, 0.114731, 0.114731, 0.114731, 0.122053, 0.06455, 0.12758, 0.12758, 0.12758, 0.132085, 0.132085, 0.132085, 0.132085, 0.132085, 0.132085, 0.127485, 0.127485, 0.127485, 0.127485, 0.127485, 0.127485, 0.127485, 0.127485, 0.127485]"
CC(C)n1cnnc1S(=O)CC(=O)NCc1ccc(F)cc1,"[-0.385683, 0.201164, -0.394509, -0.034325, 0.113699, -0.334749, -0.343573, 0.109498, 0.626127, -0.606398, -0.414835, 0.615735, -0.661141, -0.391954, -0.003417, 0.053072, -0.111904, -0.224772, 0.292036, -0.17406, -0.225838, -0.100294, 0.123402, 0.119431, 0.124617, 0.05492, 0.117374, 0.116364, 0.123207, 0.183768, 0.18255, 0.20638, 0.333412, 0.088688, 0.08715, 0.119803, 0.146091, 0.147613, 0.121353]"
C=CCN(C(=O)c1ccc(OCC(F)F)nc1)c1ccccc1,"[-0.327757, -0.067894, -0.026642, -0.193365, 0.523262, -0.660393, -0.125516, -0.028816, -0.239496, 0.434886, -0.249653, -0.074874, 0.427127, -0.230879, -0.230879, -0.454631, 0.100043, 0.173934, -0.173446, -0.083631, -0.104357, -0.083631, -0.173446, 0.141498, 0.141498, 0.10625, 0.099589, 0.099589, 0.132583, 0.157782, 0.1081, 0.1081, 0.066032, 0.111458, 0.131793, 0.111659, 0.11067, 0.111659, 0.131793]"
CC(O)(c1ccccc1)c1nccc2ccccc12,"[-0.431374, 0.303831, -0.638677, 0.013677, -0.133045, -0.092701, -0.105322, -0.092701, -0.133045, 0.150027, -0.402483, 0.077454, -0.188648, 0.098652, -0.146095, -0.074976, -0.089688, -0.114582, -0.013108, 0.131674, 0.131674, 0.131674, 0.399213, 0.111904, 0.108984, 0.107532, 0.108984, 0.111904, 0.09097, 0.13034, 0.121197, 0.111378, 0.1162, 0.099171]"
S(=O)(=O)(N1CC(=O)N(c2ncccn2)C(=O)C1)N(C)C,"[1.189209, -0.591517, -0.591517, -0.267517, -0.178186, 0.594626, -0.517484, -0.303947, 0.517843, -0.453011, 0.166589, -0.197326, 0.166589, -0.453011, 0.594626, -0.517484, -0.178186, -0.237517, -0.221197, -0.221197, 0.145749, 0.145749, 0.119091, 0.15039, 0.119091, 0.145749, 0.145749, 0.121342, 0.121342, 0.121342, 0.121342, 0.121342, 0.121342]"
COc1cc(=O)n2c(c1-c1nc(-c3cccnn3)no1)CC[NH2+]CC2,"[-0.135057, -0.181613, 0.335041, -0.444017, 0.544897, -0.672805, -0.109446, 0.238043, -0.284095, 0.427927, -0.509808, 0.292566, 0.149994, -0.081066, -0.060059, 0.082287, -0.236684, -0.244882, -0.26575, -0.075452, -0.248476, 0.006522, -0.206506, -0.029913, -0.07447, 0.119212, 0.119212, 0.119212, 0.175494, 0.155643, 0.157031, 0.131452, 0.150981, 0.150981, 0.118008, 0.118008, 0.378788, 0.378788, 0.124882, 0.124882, 0.130124, 0.130124]"
S(=O)(=O)(c1ccccc1)Cc1nnc(-c2ccccc2)n1N,"[1.124086, -0.640318, -0.640318, -0.121925, -0.076577, -0.087583, -0.055825, -0.087583, -0.076577, -0.404859, 0.271389, -0.384585, -0.391204, 0.214232, 0.007762, -0.117696, -0.08956, -0.086701, -0.08956, -0.117696, 0.106451, -0.55478, 0.133248, 0.126952, 0.122995, 0.126952, 0.133248, 0.20834, 0.20834, 0.120344, 0.115332, 0.113548, 0.115332, 0.120344, 0.327228, 0.327228]"
c1ccc(C[NH+]2CC[NH+]3CCCC3C23CCC[NH2+]3)cc1,"[-0.091115, -0.089122, -0.146769, 0.066746, -0.110902, -0.099893, -0.075281, -0.075805, -0.020343, -0.030671, -0.12714, -0.19158, -0.000371, 0.278699, -0.272006, -0.130219, -0.001291, -0.249625, -0.146769, -0.089122, 0.11211, 0.11213, 0.133587, 0.152367, 0.152367, 0.322224, 0.156995, 0.156995, 0.159984, 0.159984, 0.331527, 0.127779, 0.127779, 0.096103, 0.096103, 0.127485, 0.127485, 0.159572, 0.160258, 0.160258, 0.110436, 0.110436, 0.131705, 0.131705, 0.369746, 0.369746, 0.133587, 0.11213]"
CCC1c2cccn2CCN1S(=O)(=O)c1cn(C)cn1,"[-0.320581, -0.13012, 0.09125, 0.071323, -0.278461, -0.245412, -0.119678, -0.001439, -0.042934, -0.022987, -0.34209, 1.154136, -0.644988, -0.615175, -0.07418, -0.081015, 0.112231, -0.249448, 0.110727, -0.457868, 0.104856, 0.095588, 0.103972, 0.08008, 0.073991, 0.082501, 0.14456, 0.133812, 0.133882, 0.089007, 0.129427, 0.074664, 0.08394, 0.185488, 0.125561, 0.142384, 0.140432, 0.162565]"
Cn1cc(Cl)c(C2CCCCCN2S(=O)(=O)N2CCCC2)n1,"[-0.25253, 0.254517, -0.157181, -0.013234, -0.063079, 0.078022, 0.110922, -0.157959, -0.117966, -0.126893, -0.142499, 0.000986, -0.332111, 1.205014, -0.635655, -0.635655, -0.304954, -0.014084, -0.138719, -0.138719, -0.014084, -0.453958, 0.129673, 0.129673, 0.129673, 0.176114, 0.059973, 0.0902, 0.0902, 0.073041, 0.073041, 0.069458, 0.069458, 0.075224, 0.075224, 0.077425, 0.077425, 0.082125, 0.082125, 0.081379, 0.081379, 0.081379, 0.081379, 0.082125, 0.082125]"
CC(=O)n1c(Br)nc2c1c(=O)n(C)c(=O)n2C,"[-0.528973, 0.679167, -0.494215, -0.150285, 0.321323, 0.014827, -0.496206, 0.293289, -0.133048, 0.493547, -0.601402, -0.169318, -0.206289, 0.593641, -0.642057, -0.105533, -0.20681, 0.186773, 0.186773, 0.186773, 0.127769, 0.127769, 0.127769, 0.131571, 0.131571, 0.131571]"
CC(C)(C)CN1CC23C=CC(O2)C(C(=O)N2CCNC(=O)C2)C3C1=O,"[-0.388419, 0.245514, -0.386882, -0.385518, -0.077776, -0.148138, -0.11358, 0.278518, -0.214086, -0.147779, 0.178674, -0.396248, -0.169221, 0.512348, -0.624345, -0.138324, -0.075354, 0.006898, -0.384749, 0.579141, -0.735734, -0.165644, -0.208705, 0.520108, -0.646527, 0.109786, 0.109786, 0.109786, 0.109786, 0.109786, 0.109786, 0.109786, 0.109786, 0.109786, 0.087115, 0.087115, 0.112406, 0.112406, 0.159958, 0.15403, 0.106295, 0.126803, 0.110473, 0.110473, 0.089435, 0.089435, 0.368827, 0.133371, 0.133371, 0.116241]"
Cc1nc(=O)c(C(F)(F)F)c(Sc2cccn2C)[nH]1,"[-0.466133, 0.560406, -0.597419, 0.616203, -0.66931, -0.415955, 0.820015, -0.255328, -0.255328, -0.255328, 0.266358, -0.02463, -0.002304, -0.203965, -0.202228, -0.056562, 0.066014, -0.243792, -0.333186, 0.169929, 0.169929, 0.169929, 0.154055, 0.138755, 0.139557, 0.129555, 0.129555, 0.129555, 0.321651]"
COc1nc(=O)c(C)cn1C1CC(O)C(CO)O1,"[-0.126659, -0.211746, 0.54547, -0.6521, 0.566992, -0.70439, -0.058346, -0.344824, 0.020093, -0.159891, 0.296011, -0.289251, 0.223987, -0.633934, 0.085975, 0.055883, -0.601787, -0.336591, 0.118114, 0.118114, 0.118114, 0.123528, 0.123528, 0.123528, 0.137081, 0.076745, 0.127728, 0.127728, 0.049123, 0.439358, 0.076572, 0.074688, 0.074688, 0.416468]"
CCN1C(=O)C(CC)(CC)N(C)c2ccc(N)cc21,"[-0.3561, 0.037399, -0.14824, 0.46913, -0.635438, 0.092048, -0.134482, -0.32059, -0.134482, -0.32059, -0.192219, -0.221259, 0.049201, -0.172225, -0.245576, 0.28905, -0.738998, -0.318212, 0.115132, 0.116015, 0.116015, 0.116015, 0.084746, 0.084746, 0.083073, 0.083073, 0.106724, 0.106724, 0.106724, 0.083073, 0.083073, 0.106724, 0.106724, 0.106724, 0.10611, 0.10611, 0.10611, 0.115652, 0.126888, 0.348502, 0.348502, 0.138399]"
Cc1cc2[nH]c(C)c(CC=Cc3ccccc3)c(=O)n2n1,"[-0.389737, 0.312677, -0.408551, 0.302733, -0.322085, 0.319573, -0.409691, -0.221309, -0.121276, -0.083926, -0.168657, 0.099327, -0.15284, -0.099889, -0.117829, -0.094607, -0.152406, 0.484706, -0.651293, 0.001083, -0.491523, 0.133819, 0.13776, 0.139166, 0.183389, 0.383903, 0.1532, 0.150543, 0.13726, 0.097852, 0.095821, 0.100464, 0.113495, 0.111073, 0.1072, 0.10681, 0.105671, 0.108091]"
CC(C)(C)OC(=O)NCC1[NH2+]CCc2nc[nH]c21,"[-0.432688, 0.455838, -0.432688, -0.432688, -0.384445, 0.744056, -0.666947, -0.460496, -0.033061, 0.079986, -0.213153, 0.002115, -0.198325, 0.129857, -0.579462, 0.163154, -0.249442, 0.022494, 0.125442, 0.125442, 0.125442, 0.125442, 0.125442, 0.125442, 0.125442, 0.125442, 0.125442, 0.367455, 0.100856, 0.100856, 0.108522, 0.374354, 0.374354, 0.110994, 0.110994, 0.114486, 0.114486, 0.131286, 0.348277]"
CNC(=O)C(C#N)Cc1cc2cc3c(cc2nc1Cl)OCO3,"[-0.154257, -0.343952, 0.568857, -0.675594, -0.150291, 0.362578, -0.532841, -0.173947, -8.9e-05, -0.120745, 0.034351, -0.253836, 0.168989, 0.190453, -0.291482, 0.230057, -0.476812, 0.261708, -0.124068, -0.247984, 0.220292, -0.254625, 0.105206, 0.105206, 0.105206, 0.352057, 0.187347, 0.119184, 0.119184, 0.156138, 0.158718, 0.163372, 0.09581, 0.09581]"
C=C(C)C[N@H+](C)C[C@@]1(O)CCC[N@@H+]2CCCC[C@@H]12,"[-0.399578, 0.186077, -0.384843, -0.108152, 0.055538, -0.248402, -0.148749, 0.297253, -0.591542, -0.258054, -0.141528, -0.048351, -0.028765, -0.048351, -0.154198, -0.124263, -0.19429, 0.02169, 0.148176, 0.148176, 0.124727, 0.124727, 0.124727, 0.131762, 0.131762, 0.276076, 0.149635, 0.149635, 0.149635, 0.143855, 0.143855, 0.427191, 0.120102, 0.120102, 0.101524, 0.101524, 0.119151, 0.119151, 0.325385, 0.119151, 0.119151, 0.095072, 0.095072, 0.081728, 0.081728, 0.113823, 0.113823, 0.118083]"
N#Cc1c[nH]c2sc(I)cc2c1=O,"[-0.534487, 0.352612, -0.1852, 0.107167, -0.206421, 0.14608, 0.090047, -0.043072, 0.011017, -0.143631, -0.112277, 0.422803, -0.640343, 0.183725, 0.389782, 0.162199]"
O=C(Oc1cc2c(cc1)N(C)[C@H]1[N@+](O)(C)CC[C@@]21C)NC,"[-0.739045, 0.74487, -0.326491, 0.235199, -0.228503, -0.019882, 0.122272, -0.163357, -0.19388, -0.142151, -0.220655, 0.074516, 0.323979, -0.456879, -0.321032, -0.101872, -0.187961, 0.12966, -0.383739, -0.417499, -0.157499, 0.151804, 0.128492, 0.141239, 0.115856, 0.119271, 0.09868, 0.144639, 0.460924, 0.156712, 0.172095, 0.17202, 0.154897, 0.135842, 0.117198, 0.09552, 0.126421, 0.121587, 0.124777, 0.380932, 0.118912, 0.093227, 0.098904]"
CC(NC(=O)C(C)n1nc2ccccc2n1)c1ccco1,"[-0.384071, 0.159068, -0.416063, 0.549586, -0.653476, -0.007325, -0.371432, 0.311928, -0.397488, 0.135432, -0.152176, -0.090219, -0.090219, -0.152176, 0.135432, -0.397488, 0.147516, -0.255255, -0.205763, 0.008129, -0.159798, 0.122912, 0.122912, 0.122912, 0.087036, 0.34191, 0.1503, 0.134538, 0.134538, 0.134538, 0.131805, 0.117958, 0.117958, 0.131805, 0.161546, 0.146665, 0.126526]"
CC(C)(CO)n1c(C2CCCC[NH2+]2)nc2cccnc12,"[-0.420827, 0.289183, -0.420827, 0.044128, -0.603336, -0.169631, 0.287026, 0.072387, -0.188079, -0.121506, -0.161662, 0.013151, -0.217461, -0.5128, 0.116439, -0.098923, -0.160732, 0.085564, -0.395076, 0.238797, 0.131654, 0.131654, 0.131654, 0.131654, 0.131654, 0.131654, 0.065104, 0.065104, 0.437844, 0.111585, 0.105398, 0.105398, 0.081407, 0.081407, 0.096653, 0.096653, 0.107217, 0.107217, 0.357463, 0.357463, 0.1361, 0.127443, 0.094804]"
N#Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)n2)cc1,"[-0.469659, 0.312192, 0.072426, -0.096262, -0.057601, -0.104327, 1.214498, -0.606575, -0.606575, -0.552633, 0.346136, -0.141298, -0.296247, 0.263683, 0.12965, -0.170163, -0.074438, -0.112685, -0.074438, -0.170163, -0.426555, -0.057601, -0.096262, 0.165374, 0.152563, 0.392922, 0.165683, 0.118121, 0.117247, 0.109685, 0.117247, 0.118121, 0.152563, 0.165374]"
CC(c1nncn1C)n1ccnc1-c1sc(N(C)C)nc1Cl,"[-0.384138, 0.106564, 0.208109, -0.386256, -0.366327, 0.090875, 0.039329, -0.232848, -0.059246, -0.110679, -0.015469, -0.538769, 0.282703, -0.215731, 0.018753, 0.290123, -0.001252, -0.22056, -0.22056, -0.550307, 0.246119, -0.068851, 0.131218, 0.131218, 0.131218, 0.092795, 0.184712, 0.136326, 0.136326, 0.136326, 0.147454, 0.131279, 0.121592, 0.121592, 0.121592, 0.121592, 0.121592, 0.121592]"
CC(C)c1nc(C([NH3+])C(C)C)n2c1sc1ccccc21,"[-0.36257, 0.094369, -0.36257, 0.110351, -0.527019, 0.219734, 0.079894, -0.447823, 0.076301, -0.369397, -0.369397, -0.062795, -0.020811, 0.021528, -0.01822, -0.121576, -0.096074, -0.081571, -0.168294, 0.134137, 0.107573, 0.107573, 0.107573, 0.062529, 0.107573, 0.107573, 0.107573, 0.114732, 0.394585, 0.394585, 0.394585, 0.065523, 0.11471, 0.11471, 0.11471, 0.11471, 0.11471, 0.11471, 0.13659, 0.118856, 0.115236, 0.140884]"
Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12,"[-0.678692, 0.287454, -0.237669, -0.053314, -0.224298, 1.308112, -0.797324, -0.797324, -0.783856, 0.091272, -0.114272, -0.07699, -0.093053, -0.133371, 1.282465, -0.756386, -0.756386, -0.76056, -0.033921, 0.350251, 0.350251, 0.141213, 0.120891, 0.108551, 0.127702, 0.129256]"
N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1,"[-0.557833, 0.397491, -0.254762, 0.11406, -0.012521, -0.137046, -0.105813, -0.096889, -0.153937, 0.06801, -0.185551, -0.023478, -0.242931, 0.639689, -0.668024, -0.444211, 0.283789, -0.221078, -0.055267, -0.206787, 0.172132, -0.156046, -0.28595, 0.168757, 0.168757, 0.081542, 0.106464, 0.109641, 0.104833, 0.111039, 0.099494, 0.099494, 0.103982, 0.103982, 0.339233, 0.119933, 0.117304, 0.132209, 0.16629]"
CCC(C)C(NC(N)=O)C(=O)NCc1ccc([N+]2=CCCC2)cc1,"[-0.323602, -0.104089, 0.037194, -0.364563, 0.004492, -0.469875, 0.765228, -0.779212, -0.75893, 0.541675, -0.694933, -0.399665, -0.021339, 0.088771, -0.115908, -0.157767, 0.127451, 0.072283, 0.176576, -0.190843, -0.128696, -0.059133, -0.157767, -0.115908, 0.101081, 0.101081, 0.101081, 0.070031, 0.070031, 0.05655, 0.115115, 0.115115, 0.115115, 0.07917, 0.333036, 0.389381, 0.389381, 0.34148, 0.085007, 0.085007, 0.131779, 0.146882, 0.191582, 0.144261, 0.144261, 0.099746, 0.099746, 0.121987, 0.121987, 0.146882, 0.131779]"
Fc1ccc(N2NC(=O)/C(=C/C=C/c3occc3)C2=O)cc1,"[-0.172915, 0.282106, -0.213699, -0.165786, 0.153024, -0.054838, -0.368266, 0.547978, -0.645552, -0.248648, 0.04687, -0.117425, -0.097099, 0.18859, -0.155209, 0.078553, -0.199583, -0.182594, 0.480663, -0.573924, -0.150597, -0.216925, 0.150236, 0.145787, 0.360023, 0.121702, 0.110724, 0.151319, 0.142819, 0.159126, 0.169736, 0.121847, 0.151955]"
O=C([O-])Cc1sc(Br)cc1C(=O)[O-],"[-0.836842, 0.754209, -0.835396, -0.307129, 0.087201, 0.032331, 0.002777, -0.068475, -0.179325, -0.12604, 0.707028, -0.803665, -0.831371, 0.12845, 0.12845, 0.147796]"
CCC(CC)NC(=O)c1cc(S(C)(=O)=O)ccc1C,"[-0.323871, -0.130939, 0.175349, -0.130939, -0.323871, -0.431713, 0.562039, -0.683679, -0.093332, -0.094215, -0.130652, 1.215208, -0.55675, -0.69381, -0.69381, -0.064269, -0.145555, 0.181097, -0.391947, 0.102091, 0.102091, 0.102091, 0.07734, 0.07734, 0.052483, 0.07734, 0.07734, 0.102091, 0.102091, 0.102091, 0.342397, 0.135848, 0.212587, 0.212587, 0.212587, 0.129071, 0.136181, 0.13334, 0.13334, 0.13334]"
S(C(=NC#N)NCC=C)CC(=O)NC(C)(C)C,"[-0.015045, 0.37998, -0.476506, 0.530078, -0.740594, -0.32253, 0.023768, -0.066329, -0.323462, -0.293211, 0.599121, -0.659197, -0.442071, 0.405585, -0.41468, -0.409815, -0.417265, 0.353057, 0.089852, 0.09326, 0.124544, 0.1423, 0.138435, 0.180435, 0.163655, 0.279834, 0.12154, 0.115133, 0.115627, 0.120342, 0.11459, 0.115504, 0.122219, 0.120671, 0.131175]"
O=C(CCC(=O)c1cccs1)c1ccsc1,"[-0.556993, 0.499231, -0.241478, -0.24469, 0.500125, -0.558445, -0.149264, -0.089054, -0.116816, -0.151127, 0.101998, -0.070268, -0.12435, -0.189163, 0.141872, -0.185686, 0.127391, 0.127391, 0.125013, 0.125013, 0.130507, 0.140662, 0.173858, 0.130507, 0.173858, 0.179908]"
Cc1ccc(C)c(C2(C(=O)[O-])CCCN(C)C2=O)c1,"[-0.368747, 0.158753, -0.175631, -0.158082, 0.103322, -0.363883, 0.036089, -0.131232, 0.691186, -0.813571, -0.806339, -0.152805, -0.141912, -0.026067, -0.093577, -0.21932, 0.494911, -0.673134, -0.228353, 0.116791, 0.116791, 0.116791, 0.111461, 0.109933, 0.119661, 0.119661, 0.119661, 0.086557, 0.086557, 0.083661, 0.083661, 0.074637, 0.074637, 0.113882, 0.113882, 0.113882, 0.106282]"
Cn1c(C(=O)N2CC[NH+](C3CCCC3O)CC2)cc(Cl)c1Cl,"[-0.230802, 0.031633, -0.016041, 0.482012, -0.672007, -0.126527, -0.05481, -0.062504, -0.028123, 0.049163, -0.186657, -0.09557, -0.194615, 0.231534, -0.652558, -0.079647, -0.047704, -0.267431, 0.013408, -0.091461, 0.080371, -0.064402, 0.130163, 0.130163, 0.130163, 0.107012, 0.107012, 0.138, 0.138, 0.336309, 0.103857, 0.093455, 0.093455, 0.073174, 0.073174, 0.085994, 0.085994, 0.049077, 0.44064, 0.138, 0.138, 0.107012, 0.107012, 0.177073]"
CCCC[NH+](CC)C1C[NH+]2CCC(O)C2C(O)C1O,"[-0.324138, -0.064595, -0.16538, -0.037075, -0.039862, 0.002239, -0.362948, 0.024679, -0.112188, -0.005548, -0.043013, -0.222453, 0.223202, -0.5951, -0.021473, 0.140069, -0.610008, 0.146765, -0.582343, 0.099504, 0.099504, 0.099504, 0.069977, 0.069977, 0.087121, 0.087121, 0.10826, 0.10826, 0.321225, 0.11932, 0.11932, 0.126624, 0.126624, 0.126624, 0.126179, 0.145165, 0.145165, 0.356915, 0.127153, 0.127153, 0.104232, 0.104232, 0.070386, 0.460494, 0.125693, 0.061067, 0.418225, 0.082514, 0.425637]"
S(Cc1nc[nH]c1C)CCNC(=NC#N)NC,"[-0.175713, -0.18021, 0.095086, -0.603933, 0.150114, -0.285908, 0.164604, -0.382905, -0.168933, 0.043909, -0.382907, 0.565814, -0.577507, 0.534273, -0.794967, -0.388453, -0.172398, 0.129386, 0.112675, 0.124222, 0.384915, 0.135766, 0.130847, 0.12405, 0.133348, 0.115928, 0.075854, 0.072458, 0.339509, 0.338439, 0.123463, 0.12175, 0.097422]"
CC1CCc2oc(C(F)(F)F)c(CC(=O)[O-])c2C1,"[-0.365141, 0.083605, -0.149657, -0.19711, 0.199449, -0.176606, -0.120574, 0.750503, -0.253078, -0.253078, -0.253078, 0.054938, -0.295974, 0.751797, -0.822827, -0.840365, -0.090945, -0.163848, 0.103582, 0.103582, 0.103582, 0.049172, 0.080362, 0.080362, 0.102594, 0.102594, 0.12197, 0.12197, 0.086108, 0.086108]"
CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1,"[-0.363735, 0.120309, -0.271981, 0.277647, -0.224531, -0.08781, 0.018252, 0.070473, -0.260595, 0.268859, -0.229103, 0.116335, -0.374903, 0.033128, 0.326583, 0.046838, -0.211416, 0.198897, -0.292203, 0.120862, -0.361678, -0.08781, -0.224531, 0.118991, 0.118991, 0.118991, 0.066211, 0.066211, 0.136498, 0.121055, 0.173301, 0.091406, 0.091406, 0.118991, 0.118991, 0.118991, 0.200327, 0.058611, 0.058611, 0.118991, 0.118991, 0.118991, 0.121055, 0.136498]"
[O-][N+](=O)c1n2c(nc1N[C@H](c1ccccc1)C)cccc2,"[-0.511586, 0.580049, -0.522389, -0.063669, 0.01673, 0.338887, -0.587778, 0.352854, -0.349156, 0.18335, 0.041481, -0.14677, -0.092759, -0.107016, -0.092242, -0.148555, -0.388098, -0.208091, -0.016732, -0.171226, 0.036878, 0.298392, 0.063807, 0.117832, 0.108309, 0.107486, 0.108309, 0.117832, 0.121014, 0.121014, 0.121014, 0.159559, 0.129453, 0.144996, 0.136821]"
C=CCC1=C(c2ccccc2)Nc2ccccc2NC1=O,"[-0.351586, -0.020633, -0.133687, -0.193661, 0.19266, 0.034673, -0.122745, -0.09658, -0.104042, -0.09658, -0.122745, -0.420591, 0.138514, -0.182646, -0.102592, -0.109935, -0.181324, 0.138084, -0.414841, 0.581323, -0.700475, 0.132666, 0.132666, 0.090509, 0.09119, 0.09119, 0.112246, 0.109868, 0.108573, 0.109868, 0.112246, 0.324306, 0.13072, 0.109367, 0.109367, 0.131315, 0.373315]"
CCCCN(C)c1c(N2CCC(C(=O)OCC)CC2)c(=O)c1=O,"[-0.328941, -0.067838, -0.160181, -0.048452, 0.068755, -0.237666, 0.017463, -0.001524, -0.159165, -0.024705, -0.164298, -0.118564, 0.629612, -0.620669, -0.299298, 0.127234, -0.368508, -0.164298, -0.024705, 0.259056, -0.579206, 0.295843, -0.451545, 0.100138, 0.100138, 0.100138, 0.067462, 0.067462, 0.080198, 0.080198, 0.09127, 0.09127, 0.120501, 0.120501, 0.120501, 0.076711, 0.076711, 0.09361, 0.09361, 0.104614, 0.069263, 0.069263, 0.119132, 0.119132, 0.119132, 0.09361, 0.09361, 0.076711, 0.076711]"
Cc1c(Br)c(C(=O)[O-])c(C)n1CC(F)(F)F,"[-0.382489, 0.121517, -0.060997, -0.109444, -0.2686, 0.723293, -0.827149, -0.844214, 0.187551, -0.382092, -0.033577, -0.262103, 0.770883, -0.257552, -0.254439, -0.253678, 0.128843, 0.128843, 0.128843, 0.129245, 0.129245, 0.129245, 0.179414, 0.179414]"
c1cncc(C[NH+]2CN=C(Nc3nc4ccccc4s3)NC2)c1,"[-0.136108, 0.109832, -0.418588, 0.05826, 0.033253, -0.103745, -0.057003, 0.091413, -0.395264, 0.492976, -0.392465, 0.366249, -0.569484, 0.195587, -0.18678, -0.108819, -0.121504, -0.130013, -0.08083, -0.058347, -0.442487, 0.094019, -0.087113, 0.133471, 0.094656, 0.113865, 0.146253, 0.146253, 0.335544, 0.118538, 0.118538, 0.403862, 0.119633, 0.104665, 0.102687, 0.110935, 0.376665, 0.139541, 0.139541, 0.142316]"
CC1(C)OC(=O)NC1C1CCC(CC(=O)[O-])CC1,"[-0.429466, 0.361342, -0.429466, -0.393003, 0.758026, -0.748607, -0.491034, 0.058727, -0.024177, -0.156779, -0.154731, 0.057026, -0.318186, 0.749665, -0.861159, -0.848969, -0.154731, -0.156779, 0.133354, 0.133354, 0.133354, 0.133354, 0.133354, 0.133354, 0.389635, 0.062624, 0.065339, 0.076979, 0.076979, 0.075405, 0.075405, 0.04792, 0.103567, 0.103567, 0.075405, 0.075405, 0.076979, 0.076979]"
Clc1c2c(ccc1)Nc1c(cn(C)n1)C(N1CC[NH+](C)CC1)=N2,"[-0.130424, 0.085456, 0.085801, 0.163821, -0.205775, -0.077582, -0.190594, -0.424542, 0.324749, -0.229621, -0.076927, 0.244133, -0.262002, -0.506437, 0.368663, -0.18149, -0.056991, -0.063949, 0.03041, -0.242957, -0.066172, -0.059869, -0.490549, 0.135745, 0.114754, 0.130044, 0.34563, 0.167303, 0.131098, 0.125042, 0.146033, 0.084497, 0.098224, 0.128153, 0.127965, 0.339725, 0.140673, 0.147546, 0.14184, 0.127185, 0.127832, 0.109959, 0.093598]"
Cc1cccc(C)c1C1CCN(C(=O)OC(C)(C)C)CC1=O,"[-0.371088, 0.10808, -0.177016, -0.101295, -0.177016, 0.10808, -0.371088, -0.05051, -0.126762, -0.169571, -0.022132, -0.230845, 0.702615, -0.664607, -0.355949, 0.455663, -0.43266, -0.43266, -0.43266, -0.153671, 0.504986, -0.551055, 0.121703, 0.121703, 0.121703, 0.109804, 0.107665, 0.109804, 0.121703, 0.121703, 0.121703, 0.12775, 0.097505, 0.097505, 0.088278, 0.088278, 0.126157, 0.126157, 0.126157, 0.126157, 0.126157, 0.126157, 0.126157, 0.126157, 0.126157, 0.12447, 0.12447]"
O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](Cn2c(C)ncc2)C1,"[-0.635974, 0.47467, -0.154522, 0.031943, -0.358321, 0.020919, -0.355683, -0.039757, 0.066332, -0.146296, -0.095852, -0.108977, -0.092762, -0.144997, -0.051588, -0.043542, -0.012276, 0.350023, -0.419236, -0.611828, -0.051283, -0.13397, -0.276781, 0.073654, 0.073654, 0.112921, 0.112921, 0.112921, 0.073654, 0.073654, 0.112921, 0.112921, 0.112921, 0.112254, 0.109048, 0.106431, 0.109048, 0.112254, 0.101279, 0.097895, 0.097895, 0.144065, 0.144065, 0.144065, 0.123837, 0.149458, 0.133013, 0.133013]"
O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21,"[-0.622944, 1.221423, -0.622944, -0.600073, 0.41941, -0.374261, 0.220353, -0.193099, -0.079573, -0.115808, -0.079573, -0.193099, -0.049739, 0.051635, -0.088586, -0.186751, 0.310462, -0.156496, -0.211573, -0.124298, 0.37671, 0.127276, 0.110949, 0.109253, 0.110949, 0.127276, 0.15904, 0.172459, 0.181622]"
Cc1cc(C(F)(F)F)n(C(=O)Nc2ccccc2C)n1,"[-0.396613, 0.291028, -0.266374, -0.06315, 0.761798, -0.247666, -0.247666, -0.247666, 0.028801, 0.627856, -0.578959, -0.404, 0.176649, -0.192421, -0.097855, -0.108594, -0.15791, 0.074536, -0.373918, -0.350615, 0.140008, 0.140008, 0.140008, 0.189827, 0.318825, 0.126385, 0.112467, 0.107107, 0.114451, 0.127885, 0.127885, 0.127885]"
CSc1cncc(OC2CC2)c1C(=O)N(C)C,"[-0.347856, -0.079357, 0.013826, 0.046612, -0.36383, -0.010729, 0.201583, -0.241862, 0.15915, -0.266433, -0.266433, -0.132685, 0.478061, -0.679525, -0.038345, -0.228357, -0.228357, 0.144911, 0.144911, 0.144911, 0.106897, 0.116517, 0.08391, 0.129693, 0.129693, 0.129693, 0.129693, 0.120618, 0.120618, 0.120618, 0.120618, 0.120618, 0.120618]"
COC(=O)CSc1nc2sccn2c1C[NH3+],"[-0.133798, -0.252796, 0.677371, -0.60179, -0.315816, -0.053147, 0.080883, -0.512285, 0.217241, 0.084129, -0.221637, -0.034002, -0.003839, -0.003627, -5e-05, -0.441306, 0.112414, 0.113055, 0.122916, 0.147276, 0.186061, 0.198645, 0.17624, 0.139934, 0.129206, 0.408585, 0.398679, 0.381457]"
Nc1cccnc1NCCCNC(=O)C1CCCO1,"[-0.712749, 0.160579, -0.169398, -0.178155, 0.047274, -0.499002, 0.289693, -0.422536, 0.033144, -0.17963, 0.045813, -0.386269, 0.516851, -0.702155, 0.085011, -0.172115, -0.151766, 0.073218, -0.350569, 0.350731, 0.350731, 0.128305, 0.118395, 0.080357, 0.3075, 0.056654, 0.056654, 0.090314, 0.090314, 0.075822, 0.075822, 0.322898, 0.086703, 0.094141, 0.094141, 0.08777, 0.08777, 0.058869, 0.058869]"
[O-]C(=O)Cc1cn(-c2nc(-n3ncc4c3cc(C#N)cc4)cnc2)cc1,"[-0.840124, 0.755732, -0.851747, -0.30495, 0.076202, -0.150472, -0.017503, 0.311955, -0.408647, 0.283106, 0.025816, -0.305417, 0.004222, 0.002452, 0.117596, -0.17854, 0.057619, 0.325305, -0.510653, -0.131121, -0.095163, -0.04841, -0.290164, -0.033445, -0.08838, -0.245201, 0.123117, 0.113063, 0.128384, 0.159183, 0.161072, 0.137706, 0.14014, 0.143826, 0.14034, 0.153007, 0.140093]"
O=c1[nH]cc(Br)nc1Nc1ccccc1,"[-0.664762, 0.458983, -0.254748, -0.067054, 0.154282, -0.134705, -0.392934, 0.264897, -0.345276, 0.243584, -0.205899, -0.082688, -0.131803, -0.082688, -0.205899, 0.385228, 0.159394, 0.337997, 0.12014, 0.108472, 0.106864, 0.108472, 0.12014]"
CCCc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1Cl,"[-0.325142, -0.057599, -0.216224, 0.274212, -0.320376, 0.460296, -0.508987, 0.151095, 0.748823, -0.235847, -0.235847, -0.235847, -0.316058, -0.00647, 0.491649, -0.575835, -0.158765, -0.046357, 0.105035, 0.105035, 0.105035, 0.074307, 0.074307, 0.121905, 0.121905, 0.405749]"
CCOC(=O)C1C(c2ccoc2)n2ncnc2NC1(O)C(F)(F)F,"[-0.35969, 0.124074, -0.263395, 0.604625, -0.546962, -0.293096, 0.111844, -0.047097, -0.247796, 0.021234, -0.134057, -0.003212, 0.031608, -0.422807, 0.178408, -0.598611, 0.459793, -0.477657, 0.305212, -0.597434, 0.655129, -0.223538, -0.223538, -0.223538, 0.119751, 0.119751, 0.119751, 0.076541, 0.076541, 0.163312, 0.111186, 0.164354, 0.13235, 0.145559, 0.14371, 0.378248, 0.419448]"
N#Cc1c(N)nc2c(c1-c1ccc(C3CCCCO3)o1)C[NH2+]CC2,"[-0.542961, 0.346086, -0.180722, 0.457216, -0.650019, -0.529297, 0.275846, -0.099579, 0.041575, 0.158213, -0.206642, -0.236621, 0.175598, 0.13417, -0.194247, -0.11703, -0.169037, 0.068066, -0.365514, -0.190975, -0.028011, -0.186954, 0.003945, -0.234056, 0.389043, 0.389043, 0.170625, 0.163329, 0.066341, 0.092736, 0.092736, 0.075416, 0.075416, 0.084031, 0.084031, 0.062319, 0.062319, 0.115138, 0.115138, 0.37706, 0.37706, 0.111202, 0.111202, 0.128383, 0.128383]"
[N+](=N)=C1c2c(cc(C(=[NH2+])N)cc2)N=C1c1ccc(C(=[NH2+])N)cc1,"[0.290834, -0.101869, 0.090626, -0.040354, 0.193255, -0.158565, -0.000348, 0.550329, -0.610555, -0.633655, -0.104408, -0.05858, -0.336655, 0.214184, 0.020119, -0.089525, -0.100176, -0.026495, 0.545165, -0.625644, -0.6364, -0.092312, -0.122861, 0.443161, 0.174532, 0.41713, 0.405329, 0.427226, 0.419052, 0.149337, 0.159338, 0.134631, 0.14609, 0.413176, 0.416526, 0.426606, 0.414151, 0.146601, 0.141005]"
S(=O)(=O)(c1ccc(OC)cc1)[C@@](C(=O)NO)(CC=C(C)C)C,"[1.040228, -0.631592, -0.600866, -0.155252, -0.034143, -0.223585, 0.303926, -0.214851, -0.136174, -0.20543, -0.051912, -0.055698, 0.513723, -0.598651, -0.237697, -0.439498, -0.153347, -0.212175, 0.194166, -0.381432, -0.370192, -0.383565, 0.136523, 0.14992, 0.110825, 0.118596, 0.110326, 0.150769, 0.136665, 0.361383, 0.379273, 0.096166, 0.081612, 0.095986, 0.113947, 0.115678, 0.117536, 0.118922, 0.119692, 0.114635, 0.129366, 0.12949, 0.146705]"
ClCC(c1ccccc1)C[NH2+]Cc1ccccc1,"[-0.207155, -0.070307, -0.050528, 0.067796, -0.157243, -0.093023, -0.105755, -0.095744, -0.15116, -0.036944, -0.192924, -0.049788, 0.060006, -0.14687, -0.095476, -0.09896, -0.090027, -0.147091, 0.118506, 0.130765, 0.102656, 0.11085, 0.108354, 0.104093, 0.10838, 0.114924, 0.115345, 0.122596, 0.357819, 0.348164, 0.125858, 0.121529, 0.121789, 0.110678, 0.110649, 0.107165, 0.121074]"
Fc1ccc(C2(C([O-])=O)C3CC4CC2CC(C3)C4)cc1,"[-0.177274, 0.290327, -0.238682, -0.109487, 0.052603, -0.075734, 0.686314, -0.824382, -0.822914, 0.012935, -0.189548, 0.043321, -0.187273, 0.011018, -0.187416, 0.043607, -0.189348, -0.190047, -0.11114, -0.23568, 0.145147, 0.110067, 0.047209, 0.072496, 0.074416, 0.043557, 0.071507, 0.074158, 0.048181, 0.066605, 0.073123, 0.043823, 0.066946, 0.073807, 0.067128, 0.06669, 0.109808, 0.144131]"
O=C(N(C1(C)C(=O)c2c(cccc2)C1=O)CC)C[NH+]1CCCCC1,"[-0.576814, 0.515352, -0.189067, 0.055087, -0.385728, 0.39165, -0.458779, -0.059238, -0.054711, -0.067833, -0.054588, -0.055618, -0.066714, 0.398157, -0.474201, 0.017642, -0.36138, -0.20632, 0.011383, -0.039232, -0.15621, -0.124827, -0.152197, -0.034025, 0.141454, 0.136216, 0.131244, 0.133418, 0.130229, 0.130887, 0.1341, 0.088616, 0.103997, 0.122737, 0.122904, 0.111635, 0.145628, 0.179579, 0.331827, 0.108817, 0.113937, 0.089108, 0.102527, 0.074891, 0.075547, 0.087984, 0.097037, 0.114476, 0.119415]"
C[NH+](C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO,"[-0.241698, 0.072368, -0.241698, -0.036059, -0.158922, -0.228326, 0.283796, -0.593323, -0.017228, -0.093584, -0.229889, 0.294307, -0.174111, -0.229889, -0.093584, -0.003351, -0.12894, -0.104632, 0.028802, 0.334373, -0.531324, -0.148851, 0.053329, 0.101832, -0.621108, 0.141647, 0.141647, 0.141647, 0.338191, 0.141647, 0.141647, 0.141647, 0.113795, 0.113795, 0.10025, 0.10025, 0.102204, 0.102204, 0.415248, 0.11651, 0.146223, 0.146223, 0.11651, 0.131208, 0.135625, 0.123785, 0.05954, 0.05954, 0.436731]"
C#CCOC(=O)c1c(S(N)(=O)=O)c(C)nn1C,"[-0.357184, -0.015881, 0.09007, -0.258226, 0.581936, -0.558797, -0.027644, -0.29776, 1.322387, -0.791153, -0.686873, -0.686873, 0.286241, -0.401483, -0.383849, 0.25676, -0.268669, 0.282533, 0.121573, 0.121573, 0.41096, 0.41096, 0.140075, 0.140075, 0.140075, 0.143058, 0.143058, 0.143058]"
Oc1ccc(Cl)cc1NCc1cccc(F)c1O,"[-0.53636, 0.22525, -0.226429, -0.185634, 0.142878, -0.169481, -0.276295, 0.135443, -0.402975, 0.005548, -0.015287, -0.145276, -0.10868, -0.222208, 0.158026, -0.148127, 0.158257, -0.509892, 0.460713, 0.145611, 0.127727, 0.13782, 0.280168, 0.065147, 0.087724, 0.103855, 0.112986, 0.146564, 0.452929]"
Cn1cc(C(=O)N2CCCC2C2CCC[NH+]2C)c(C2CCCCC2)n1,"[-0.253179, 0.211952, -0.080306, -0.227794, 0.529083, -0.662468, -0.177723, -0.019977, -0.131028, -0.179259, 0.08256, 0.062539, -0.174798, -0.138793, -0.02451, 0.011553, -0.249657, 0.163611, -0.014115, -0.144199, -0.116768, -0.122167, -0.118727, -0.144561, -0.426349, 0.134122, 0.125332, 0.135984, 0.161289, 0.069252, 0.080747, 0.088454, 0.086538, 0.098949, 0.10034, 0.067074, 0.092246, 0.10231, 0.094097, 0.088736, 0.099087, 0.117041, 0.112487, 0.322167, 0.146117, 0.151362, 0.139992, 0.062303, 0.074927, 0.072087, 0.068306, 0.05619, 0.064693, 0.060672, 0.067491, 0.065412, 0.074314, 0.064965]"
CC(=O)Nc1ccc(OC(O)C(Cl)(Cl)Cl)cc1,"[-0.490542, 0.676213, -0.737168, -0.431113, 0.20985, -0.165967, -0.192441, 0.260054, -0.329253, 0.319562, -0.598871, 0.224884, -0.111063, -0.111063, -0.111063, -0.192441, -0.165967, 0.160319, 0.160319, 0.160319, 0.361169, 0.133875, 0.137059, 0.108984, 0.453411, 0.137059, 0.133875]"
Cn1c(-c2cn3nc(Br)sc3n2)nc2ccccc12,"[-0.222602, -0.009394, 0.265205, 0.095086, -0.14384, 0.166548, -0.25549, 0.125109, 0.036184, 0.11279, 0.214514, -0.500696, -0.597735, 0.157065, -0.163241, -0.116178, -0.103555, -0.182781, 0.079766, 0.131165, 0.131165, 0.131165, 0.181193, 0.123713, 0.109682, 0.108566, 0.126594]"
CC(C)(C)c1cc(C=C(C[NH3+])C[NH3+])cc(C(C)(C)C)c1O,"[-0.386794, 0.248558, -0.386794, -0.386794, -0.060905, -0.197395, 0.066758, -0.195985, 0.015974, 0.000302, -0.425135, 0.000302, -0.425135, -0.197395, -0.060905, 0.248558, -0.386794, -0.386794, -0.386794, 0.228468, -0.472875, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.109834, 0.138915, 0.118935, 0.118935, 0.388742, 0.388742, 0.388742, 0.118935, 0.118935, 0.388742, 0.388742, 0.388742, 0.109834, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.110525, 0.391344]"
CC12C[NH+]3CC(c4ccccc4)(C[NH+](C1)C3c1ccco1)C2=O,"[-0.372576, 0.057755, -0.107649, -0.024273, -0.11968, -0.020501, 0.054233, -0.148892, -0.091715, -0.100207, -0.096856, -0.148656, -0.111347, -0.03037, -0.10962, 0.110034, 0.09196, -0.184591, -0.194755, 0.046815, -0.136985, 0.40179, -0.44012, 0.13363, 0.13363, 0.13363, 0.15096, 0.15096, 0.37373, 0.167384, 0.167384, 0.128444, 0.1098, 0.109925, 0.1098, 0.128444, 0.167384, 0.167384, 0.37373, 0.15096, 0.15096, 0.179957, 0.177442, 0.158445, 0.152223]"
[O-]C(=O)C([NH2+]Cc1c(O)c(C)ncc1C)Cc1cc(O)c(O)cc1,"[-0.76443, 0.679154, -0.79779, 0.015329, -0.212276, -0.03181, -0.065642, 0.183335, -0.483554, 0.192241, -0.405571, -0.44181, -0.001595, 0.094628, -0.373386, -0.213679, 0.085555, -0.274923, 0.219966, -0.537362, 0.195003, -0.534406, -0.214744, -0.173258, 0.12174, 0.312354, 0.342348, 0.093494, 0.142365, 0.454962, 0.133859, 0.135924, 0.136702, 0.09092, 0.114068, 0.126584, 0.128348, 0.110941, 0.113541, 0.142029, 0.446708, 0.462891, 0.138515, 0.112732]"
CCOC(=O)C(O)c1nc2ccccc2n1-c1ccccc1,"[-0.362434, 0.127041, -0.273584, 0.583699, -0.588606, 0.03042, -0.569618, 0.268531, -0.52932, 0.15409, -0.161676, -0.111014, -0.100402, -0.174881, 0.095573, -0.112702, 0.176411, -0.173717, -0.075471, -0.106221, -0.075471, -0.173717, 0.119522, 0.119522, 0.119522, 0.074522, 0.074522, 0.126541, 0.433456, 0.127113, 0.109937, 0.11244, 0.12465, 0.132005, 0.116624, 0.114065, 0.116624, 0.132005]"
Cc1nn(-c2ccccc2)c2c1C(NS(C)(=O)=O)CC(C)(C)C2,"[-0.387605, 0.232118, -0.481973, 0.096313, 0.148197, -0.173397, -0.0765, -0.108702, -0.0765, -0.173397, 0.125429, -0.186707, 0.196021, -0.595795, 1.334977, -0.567527, -0.685095, -0.685095, -0.244517, 0.241086, -0.388416, -0.388416, -0.243497, 0.134526, 0.134526, 0.134526, 0.125761, 0.113039, 0.110613, 0.113039, 0.125761, 0.050696, 0.344957, 0.213582, 0.213582, 0.213582, 0.090013, 0.090013, 0.111513, 0.111513, 0.111513, 0.111513, 0.111513, 0.111513, 0.105854, 0.105854]"
CC(C)C(C)N1C(=O)c2ccccc2S1(=O)=O,"[-0.359996, 0.069462, -0.359996, 0.177163, -0.384275, -0.363448, 0.519252, -0.552664, -0.057272, -0.06865, -0.058682, -0.067319, -0.056715, -0.12765, 1.17095, -0.579322, -0.579322, 0.107092, 0.107092, 0.107092, 0.052906, 0.107092, 0.107092, 0.107092, 0.06461, 0.12358, 0.12358, 0.12358, 0.13155, 0.131147, 0.134369, 0.150611]"
[O-]C(=O)[C@@H]1[C@H](c2occc2)N(C(=O)OCC)[C@]2(C(=O)NCCCC2)C1,"[-0.843798, 0.712633, -0.801221, -0.140616, 0.063938, 0.156814, -0.13601, -0.003693, -0.208489, -0.236461, -0.275774, 0.680442, -0.660645, -0.302539, 0.126242, -0.359794, 0.143681, 0.512964, -0.687383, -0.377988, 0.024161, -0.156966, -0.114608, -0.198993, -0.204124, 0.100404, 0.094236, 0.126052, 0.146372, 0.155021, 0.067146, 0.066882, 0.117235, 0.116789, 0.116799, 0.343747, 0.061167, 0.083778, 0.073575, 0.078711, 0.079409, 0.071175, 0.09675, 0.092214, 0.109434, 0.091331]"
[O]N1[C](C)c2c(cc(OC)c(OC)c2)N[C@@H]1c1ccccc1,"[-0.66614, 0.22938, 0.184295, -0.386788, -0.112446, 0.219004, -0.330859, 0.189246, -0.222083, -0.121848, 0.114719, -0.199705, -0.129834, -0.236896, -0.438639, 0.178449, 0.030551, -0.138409, -0.091969, -0.100364, -0.091969, -0.138409, 0.141469, 0.141469, 0.141469, 0.153778, 0.100645, 0.100645, 0.100645, 0.100645, 0.100645, 0.100645, 0.131183, 0.346389, 0.054601, 0.109588, 0.109603, 0.108105, 0.109603, 0.109588]"
CC1Cc2ccc3c(c2S1)S(=O)(=O)N=C3O,"[-0.364577, 0.103365, -0.206658, 0.100844, -0.109211, -0.099097, -0.072591, -0.177092, 0.036729, -0.095217, 1.222226, -0.614257, -0.614257, -0.647026, 0.534381, -0.46103, 0.120285, 0.120285, 0.120285, 0.080469, 0.119838, 0.119838, 0.143216, 0.159356, 0.479897]"
Clc1cc2c([nH]c(C(=O)N)c2[S+](O)c2ccccc2)cc1,"[-0.136359, 0.153121, -0.195817, 0.026596, 0.17283, -0.254923, 0.09673, 0.592407, -0.674373, -0.651812, -0.24158, 0.646396, -0.523148, -0.046388, -0.105113, -0.072938, -0.066787, -0.083816, -0.092866, -0.14619, -0.153802, 0.133174, 0.397798, 0.406162, 0.389695, 0.496859, 0.131463, 0.124312, 0.121844, 0.127711, 0.136467, 0.151333, 0.141014]"
ClC(Cl)C(=O)N[C@@H]([C@H](F)c1ccc([N+]([O-])=O)cc1)CO,"[-0.123227, 0.032685, -0.123227, 0.53915, -0.6261, -0.421188, 0.070313, 0.139374, -0.194821, 0.048327, -0.11732, -0.10065, 0.048083, 0.601481, -0.428569, -0.428731, -0.10065, -0.11732, 0.079232, -0.602827, 0.177485, 0.340326, 0.081546, 0.084081, 0.138697, 0.143939, 0.143939, 0.138697, 0.069414, 0.069414, 0.438443]"
O=c1nc(SCCCO)[nH]nc1-c1ccccc1,"[-0.635508, 0.537587, -0.539863, 0.353314, -0.055085, -0.127533, -0.168995, 0.14007, -0.648389, -0.161406, -0.16209, 0.054372, 0.038036, -0.123578, -0.092871, -0.088549, -0.095934, -0.12682, 0.111833, 0.107954, 0.098193, 0.090185, 0.065932, 0.051145, 0.438409, 0.380977, 0.104037, 0.111678, 0.110597, 0.11409, 0.118213]"
c1ccc(-n2nncc2-c2nc(C3CC3)n[nH]2)cc1,"[-0.096186, -0.076143, -0.162148, 0.135771, 0.117052, -0.15151, -0.285231, -0.064112, 0.019592, 0.29109, -0.553888, 0.348079, -0.091138, -0.217207, -0.217207, -0.386416, -0.126643, -0.162148, -0.076143, 0.113876, 0.121185, 0.12559, 0.181102, 0.112922, 0.118233, 0.118233, 0.118233, 0.118233, 0.380152, 0.12559, 0.121185]"
CN(C)c1ncc(Br)c2cc(F)c(F)c(F)c12,"[-0.222223, -0.127994, -0.222223, 0.328035, -0.420801, 0.042188, -0.006983, -0.101865, 0.104855, -0.271343, 0.237429, -0.120119, 0.058698, -0.101515, 0.182341, -0.110482, -0.154344, 0.106265, 0.106265, 0.106265, 0.106265, 0.106265, 0.106265, 0.11297, 0.155784]"
Clc1cc([N+]([O-])=O)c(C(=O)C2C(=O)C(C)CCC2=O)cc1,"[-0.112003, 0.167028, -0.171132, 0.056051, 0.587405, -0.373848, -0.397694, -0.047086, 0.501956, -0.512967, -0.369536, 0.509868, -0.50664, -0.060068, -0.341315, -0.14382, -0.278842, 0.539733, -0.499566, -0.08225, -0.102697, 0.171569, 0.229684, 0.107622, 0.123691, 0.110784, 0.117802, 0.093431, 0.100503, 0.134621, 0.146866, 0.142236, 0.158614]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC([NH3+])c1cccc(Cl)c12,"[-0.430966, 0.454244, -0.430966, -0.430966, -0.348765, 0.688195, -0.693628, -0.210562, -0.013487, -0.198167, 0.144397, -0.198167, -0.013487, -0.256688, 0.171261, -0.464128, 0.005449, -0.15446, -0.072825, -0.164029, 0.104804, -0.091001, -0.056788, 0.124271, 0.124271, 0.124271, 0.124271, 0.124271, 0.124271, 0.124271, 0.124271, 0.124271, 0.069165, 0.069165, 0.093552, 0.093552, 0.093552, 0.093552, 0.069165, 0.069165, 0.111778, 0.111778, 0.093101, 0.396442, 0.396442, 0.396442, 0.135261, 0.119463, 0.130723]"
[NH3+]Cc1cccc(Br)c1I,"[-0.425347, 0.007814, 0.047436, -0.132746, -0.062423, -0.124842, 0.084342, -0.109621, -0.044754, -0.048834, 0.391983, 0.391983, 0.391983, 0.114715, 0.114715, 0.137859, 0.123964, 0.141772]"
C[NH2+]Cc1nc2cccnc2n1-c1ncccc1CN,"[-0.19956, -0.131123, -0.105854, 0.316683, -0.498172, 0.120001, -0.091254, -0.158669, 0.108649, -0.42447, 0.25084, -0.180604, 0.273295, -0.409474, 0.108006, -0.127883, -0.074216, -0.018037, 0.042889, -0.734072, 0.140601, 0.140601, 0.140601, 0.357466, 0.357466, 0.154061, 0.154061, 0.141324, 0.133456, 0.097186, 0.107653, 0.136494, 0.137436, 0.067236, 0.067236, 0.300074, 0.300074]"
C=CC[C@]1(CO)CCC[N@H+](Cc2snnc2C)C1,"[-0.353826, -0.014946, -0.19286, 0.100081, 0.077403, -0.608073, -0.196618, -0.135817, -0.045703, -0.000183, -0.074075, -0.080875, 0.198724, -0.222216, -0.183988, 0.212818, -0.397132, -0.092511, 0.136989, 0.136989, 0.088463, 0.091304, 0.091304, 0.057622, 0.057622, 0.436926, 0.093109, 0.093109, 0.091341, 0.091341, 0.114846, 0.114846, 0.317521, 0.160508, 0.160508, 0.145416, 0.145416, 0.145416, 0.119605, 0.119605]"
COC(=O)c1c(F)cccc1I,"[-0.124579, -0.243159, 0.623744, -0.586139, -0.223891, 0.300856, -0.145283, -0.223489, -0.024185, -0.143989, 0.066232, -0.057644, 0.118359, 0.118359, 0.118359, 0.163836, 0.127168, 0.135445]"
O=c1c2ccccc2nnn1C[NH2+]Cc1ccco1,"[-0.578469, 0.485713, -0.103883, -0.073226, -0.069582, -0.047702, -0.133256, 0.178753, -0.254153, -0.029578, -0.031757, 0.05768, -0.185999, -0.086836, 0.171165, -0.237658, -0.203047, 0.027302, -0.169616, 0.128277, 0.130466, 0.130415, 0.14096, 0.148385, 0.15267, 0.32514, 0.376271, 0.163182, 0.144812, 0.162191, 0.151389, 0.129991]"
S=C(NCc1c(OC)cccc1)c1nc2c(cncc2)cc1,"[-0.60503, 0.274933, -0.228364, -0.007765, -0.047688, 0.219054, -0.207878, -0.134922, -0.243537, -0.067962, -0.139511, -0.122342, 0.220437, -0.450727, 0.253046, -0.021269, 0.095452, -0.417828, 0.101, -0.210401, -0.037266, -0.172072, 0.349925, 0.088363, 0.088363, 0.106493, 0.106493, 0.106493, 0.129942, 0.111524, 0.106863, 0.117066, 0.1047, 0.104259, 0.141636, 0.13727, 0.15125]"
O=C([O-])c1cc2c(C(F)(F)F)n[nH]c2c2ccccc12,"[-0.829372, 0.700224, -0.803801, -0.09966, -0.123513, -0.032805, -0.094096, 0.768057, -0.251916, -0.251916, -0.251916, -0.286089, -0.106573, 0.114492, -0.004692, -0.139185, -0.093061, -0.093945, -0.135476, 0.056427, 0.122416, 0.366149, 0.130502, 0.112644, 0.111347, 0.115761]"
COC(=O)C1CC2c3ccc(O)cc3N(C(C)=O)C2N1C(=O)OC,"[-0.126415, -0.254562, 0.590414, -0.580721, -0.006389, -0.180445, -0.050231, -0.03877, -0.099929, -0.269862, 0.345795, -0.566379, -0.304501, 0.149874, -0.243225, 0.621537, -0.484033, -0.625663, 0.193824, -0.288102, 0.704731, -0.649806, -0.267929, -0.122095, 0.114888, 0.114888, 0.114888, 0.113254, 0.119607, 0.119607, 0.090752, 0.126406, 0.141018, 0.465241, 0.151685, 0.159, 0.159, 0.159, 0.066882, 0.112256, 0.112256, 0.112256]"
CCC(C(=O)Nc1ccccc1N)n1ccc(=O)cc1,"[-0.320691, -0.118262, -0.030507, 0.547516, -0.657384, -0.400587, 0.086195, -0.162185, -0.143562, -0.080419, -0.219137, 0.228352, -0.691851, 0.00436, 0.061004, -0.299878, 0.467562, -0.745904, -0.29823, 0.048573, 0.108652, 0.108652, 0.108652, 0.090692, 0.090692, 0.104223, 0.367384, 0.125835, 0.106096, 0.107473, 0.125023, 0.349523, 0.349523, 0.141096, 0.150212, 0.150212, 0.141096]"
C=CCCc1nc(C(=O)[O-])c(-c2ccccc2)s1,"[-0.365254, -0.025873, -0.116564, -0.191414, 0.236388, -0.466984, 0.028497, 0.697689, -0.809703, -0.784366, -0.061916, 0.076371, -0.133929, -0.093349, -0.098722, -0.093349, -0.133929, 0.012593, 0.13779, 0.13779, 0.095491, 0.087175, 0.087175, 0.113791, 0.113791, 0.110428, 0.110633, 0.108686, 0.110633, 0.110428]"
Cc1ccc(C2N=c3ccc(C#N)cc3=N2)n1-c1cccnc1,"[-0.389891, 0.195342, -0.286259, -0.238659, 0.050159, 0.193402, -0.425794, 0.214348, -0.131497, -0.087011, 0.074315, 0.313882, -0.464232, -0.136196, 0.229281, -0.425346, -0.094935, 0.126932, -0.094487, -0.123759, 0.097433, -0.398753, 0.040015, 0.140563, 0.122102, 0.124513, 0.145552, 0.14187, 0.134972, 0.147948, 0.151848, 0.17289, 0.1234, 0.138448, 0.101397, 0.116207]"
CC1C(=O)OCC1c1nc(-c2cccs2)no1,"[-0.340136, -0.08654, 0.6331, -0.604377, -0.296603, 0.040504, -0.136875, 0.422029, -0.522501, 0.336236, -0.077696, -0.114544, -0.113052, -0.167535, 0.098087, -0.320516, -0.078167, 0.122761, 0.122761, 0.122761, 0.145933, 0.105474, 0.105474, 0.146218, 0.138969, 0.141239, 0.176996]"
[O-][N+](=O)c1cc(/C=C/c2nc[nH]c2[N+]([O-])=O)ccc1,"[-0.422902, 0.597628, -0.424224, 0.055224, -0.152983, 0.105567, -0.069319, -0.159614, 0.192985, -0.492321, 0.234821, -0.273006, 0.042554, 0.578518, -0.438694, -0.458396, -0.086421, -0.074255, -0.113228, 0.149234, 0.114638, 0.125062, 0.160056, 0.404048, 0.130364, 0.132094, 0.14257]"
Nc1ccccc1-c1nnc(-c2ccccc2N)n1N,"[-0.690165, 0.286699, -0.229356, -0.065119, -0.156634, -0.099014, -0.130671, 0.224222, -0.398279, -0.398279, 0.224222, -0.130671, -0.099014, -0.156634, -0.065119, -0.229356, 0.286699, -0.690165, 0.108615, -0.557974, 0.345881, 0.345881, 0.129718, 0.107858, 0.107894, 0.108946, 0.108946, 0.107894, 0.107858, 0.129718, 0.345881, 0.345881, 0.336817, 0.336817]"
O=C(n1oc([C@@H](CCC)C)cc1=O)N1CCCC1,"[-0.666422, 0.585754, -0.138322, -0.131243, 0.296156, -0.000743, -0.15097, -0.071083, -0.327517, -0.352747, -0.432801, 0.554679, -0.612053, -0.174491, -0.007745, -0.136379, -0.136379, -0.007745, 0.096644, 0.080537, 0.080537, 0.066713, 0.066713, 0.099276, 0.099276, 0.099276, 0.117555, 0.117555, 0.117555, 0.21834, 0.077312, 0.077312, 0.085205, 0.085205, 0.085205, 0.085205, 0.077312, 0.077312]"
CCn1nc(C)c(Br)c1-c1nc(-c2cccs2)no1,"[-0.347921, -0.001142, 0.179024, -0.354128, 0.201461, -0.38117, -0.074092, -0.041655, -0.04501, 0.376805, -0.481332, 0.330014, -0.076078, -0.113577, -0.110349, -0.170629, 0.105603, -0.319596, -0.080813, 0.118039, 0.118039, 0.118039, 0.096333, 0.096333, 0.136094, 0.136094, 0.136094, 0.140557, 0.134664, 0.1743]"
COC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC,"[-0.126473, -0.265794, 0.656251, -0.605941, -0.203868, 0.020836, -0.302448, 0.001154, 0.639375, -0.591759, -0.421576, 0.095796, 0.092406, -0.36731, -0.172653, -0.089359, -0.172653, 0.092406, -0.36731, 0.069689, 0.287543, -0.305051, -0.124064, -0.305051, -0.124064, 0.116614, 0.116614, 0.116614, 0.163536, 0.348228, 0.122057, 0.122057, 0.122057, 0.114759, 0.107434, 0.114759, 0.122057, 0.122057, 0.122057, 0.064337, 0.099114, 0.099114, 0.099114, 0.099114, 0.099114, 0.099114]"
COC(=O)C([NH3+])C1CCN(C(=O)OC(C)(C)C)C1,"[-0.135612, -0.229711, 0.578069, -0.564337, 0.015467, -0.453437, -0.021153, -0.179511, 0.000711, -0.234519, 0.697092, -0.684398, -0.357072, 0.456345, -0.432238, -0.432238, -0.432238, -0.05091, 0.120151, 0.120151, 0.120151, 0.154307, 0.402593, 0.402593, 0.402593, 0.094539, 0.096471, 0.096471, 0.074696, 0.074696, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.084543, 0.084543]"
NC(=O)c1c(O)n(-c2cccc(Cl)c2)c(=O)c2nnsc12,"[-0.66092, 0.636426, -0.648162, -0.315968, 0.47444, -0.45789, -0.182341, 0.196813, -0.165599, -0.06366, -0.158674, 0.163827, -0.13939, -0.222117, 0.499363, -0.573229, -0.056991, -0.110287, -0.192893, 0.165166, 0.043207, 0.367518, 0.410764, 0.426668, 0.138648, 0.127203, 0.139326, 0.158752]"
COc1c(-n2nc3ccccc3n2)cc(C)cc1S(N)(=O)=O,"[-0.118992, -0.261999, 0.201608, 0.01941, 0.302879, -0.383763, 0.14071, -0.151126, -0.081478, -0.081478, -0.151126, 0.14071, -0.383763, -0.166246, 0.182112, -0.376158, -0.114275, -0.195051, 1.290166, -0.793603, -0.665415, -0.665415, 0.106325, 0.106325, 0.106325, 0.134323, 0.116103, 0.116103, 0.134323, 0.157401, 0.12961, 0.12961, 0.12961, 0.128381, 0.408925, 0.408925]"
C[NH+](CC(O)C[NH+]1CCOCC1)C1C=CCCC1,"[-0.250423, 0.005109, -0.123016, 0.213063, -0.604645, -0.112218, -0.00025, -0.096222, 0.034556, -0.337429, 0.034556, -0.096222, 0.120239, -0.213525, -0.069815, -0.124897, -0.111262, -0.18309, 0.146282, 0.146282, 0.146282, 0.325815, 0.134968, 0.134968, 0.09418, 0.451086, 0.136158, 0.136158, 0.314384, 0.135924, 0.135924, 0.090309, 0.090309, 0.090309, 0.090309, 0.135924, 0.135924, 0.105043, 0.122463, 0.101109, 0.085445, 0.085445, 0.079025, 0.079025, 0.093219, 0.093219]"
N#C[C@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H]([NH3+])[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2,"[-0.482082, 0.308267, 0.063429, -0.081064, -0.26871, -0.042782, -0.024388, -0.184759, 0.47198, -0.585599, 0.003912, -0.435169, 0.125589, -0.228644, 0.055618, -0.196824, 0.060889, -0.265469, 0.374686, -0.692989, -0.266484, -0.282386, -0.226253, 0.160952, 0.126875, 0.132168, 0.132168, 0.112972, 0.093246, 0.093246, 0.114539, 0.395129, 0.395129, 0.395129, 0.089485, 0.089485, 0.057586, 0.078509, 0.078509, 0.057586, 0.092855, 0.092855, 0.446626, 0.092855, 0.092855, 0.09975, 0.09975, 0.089485, 0.089485]"
CN1CCCC(=O)c2cc(N)cc(Br)c21,"[-0.223841, -0.164908, -0.025478, -0.136234, -0.264498, 0.515831, -0.582815, -0.083522, -0.233171, 0.316675, -0.708912, -0.269151, 0.051735, -0.108912, 0.065633, 0.095576, 0.095576, 0.095576, 0.064012, 0.064012, 0.08742, 0.08742, 0.131544, 0.131544, 0.13867, 0.357764, 0.357764, 0.14469]"
CC1CC([NH2+]CCC(O)(c2ccccc2)C(F)(F)F)CC(C)O1,"[-0.406905, 0.26334, -0.272933, 0.16428, -0.228853, 0.017272, -0.241025, 0.149855, -0.57929, 0.003008, -0.136635, -0.08696, -0.098244, -0.08696, -0.136635, 0.683455, -0.243553, -0.243553, -0.243553, -0.272933, 0.26334, -0.406905, -0.391693, 0.120225, 0.120225, 0.120225, 0.035991, 0.111938, 0.111938, 0.086641, 0.367378, 0.367378, 0.100733, 0.100733, 0.125934, 0.125934, 0.44135, 0.121122, 0.111672, 0.10933, 0.111672, 0.121122, 0.111938, 0.111938, 0.035991, 0.120225, 0.120225, 0.120225]"
Cc1cc(N2CC([NH+]3CCCCC3C)C2)n2nc(C)c(C)c2n1,"[-0.414811, 0.379674, -0.409017, 0.305811, -0.137241, -0.093463, 0.064739, -0.032016, -0.04695, -0.15259, -0.118977, -0.189651, 0.154951, -0.398863, -0.093463, 0.055146, -0.428149, 0.213441, -0.379204, -0.114631, -0.314821, 0.23063, -0.552918, 0.135908, 0.135908, 0.135908, 0.162504, 0.114305, 0.114305, 0.116136, 0.328641, 0.118305, 0.118305, 0.093642, 0.093642, 0.076925, 0.076925, 0.095571, 0.095571, 0.099372, 0.131476, 0.131476, 0.131476, 0.114305, 0.114305, 0.133211, 0.133211, 0.133211, 0.112609, 0.112609, 0.112609]"
COc1cc2cc(OC)c(OC)c(C([NH3+])C(=O)[O-])c2cc1OC,"[-0.127699, -0.262443, 0.152724, -0.2694, 0.094723, -0.2694, 0.168256, -0.187442, -0.133886, 0.097108, -0.21187, -0.13259, -0.091144, 0.025653, -0.428937, 0.675901, -0.78132, -0.794782, 0.029421, -0.255592, 0.152352, -0.266594, -0.127699, 0.103243, 0.103243, 0.103243, 0.141789, 0.141789, 0.103243, 0.103243, 0.103243, 0.100902, 0.100902, 0.100902, 0.137713, 0.378967, 0.378967, 0.378967, 0.154576, 0.103243, 0.103243, 0.103243]"
COc1cccc2[nH]c(C(F)(F)F)c(CC(=O)[O-])c(=O)c12,"[-0.119753, -0.292909, 0.26563, -0.236425, -0.0353, -0.21898, 0.242497, -0.291095, 0.00849, 0.758122, -0.241984, -0.241984, -0.241984, -0.060055, -0.30188, 0.731975, -0.782248, -0.859005, 0.407082, -0.599167, -0.217624, 0.098712, 0.098712, 0.098712, 0.142837, 0.121646, 0.148704, 0.375977, 0.120648, 0.120648]"
c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1,"[-0.115647, -0.15926, 0.099929, -0.081456, 0.260355, -0.27264, 0.084712, 0.180794, -0.361071, -0.347674, 0.220307, 0.07525, -0.160917, 0.113497, -0.422737, 0.113497, -0.160917, 0.026839, -0.235507, -0.11734, 0.134893, 0.173533, 0.123147, 0.101292, 0.101292, 0.123147, 0.176186, 0.176186, 0.150312]"
CCNC(=O)c1snc(-c2ccccn2)c1NC(=O)CC,"[-0.359093, 0.091707, -0.383564, 0.565903, -0.647, -0.192711, 0.26441, -0.431711, 0.134623, 0.194928, -0.163109, -0.01869, -0.135311, 0.11387, -0.427797, 0.127042, -0.419396, 0.619402, -0.66945, -0.228247, -0.296516, 0.113595, 0.113595, 0.113595, 0.070923, 0.070923, 0.350275, 0.143963, 0.129359, 0.133487, 0.099123, 0.362182, 0.116039, 0.116039, 0.109204, 0.109204, 0.109204]"
COc1ccc(Br)cc1C([NH3+])C(N)=O,"[-0.132327, -0.204561, 0.223101, -0.214073, -0.102157, 0.088635, -0.147062, -0.169267, -0.058997, 0.030081, -0.452165, 0.607243, -0.666722, -0.677887, 0.109374, 0.109374, 0.109374, 0.144489, 0.136348, 0.139445, 0.142063, 0.400006, 0.400006, 0.400006, 0.392837, 0.392837]"
Clc1c(I)ccc2nccn12,"[-0.049512, 0.177336, -0.067165, -0.037339, -0.078343, -0.180206, 0.316471, -0.562799, 0.029824, -0.133972, -0.008594, 0.14194, 0.16127, 0.136602, 0.154487]"
Cn1ccnc1[C@@]1(O)[C@H]2CCC[C@@H]1C[N@@H+](Cc1ccccn1)C2,"[-0.234009, 0.065065, -0.137548, -0.062015, -0.487547, 0.182458, 0.234693, -0.61062, -0.062215, -0.157783, -0.122175, -0.157783, -0.062215, -0.07241, 0.008065, -0.122996, 0.232512, -0.181786, -0.029663, -0.141736, 0.101038, -0.393546, -0.07241, 0.124773, 0.124773, 0.124773, 0.147381, 0.124053, 0.442889, 0.088697, 0.083702, 0.083702, 0.072754, 0.072754, 0.083702, 0.083702, 0.088697, 0.114203, 0.114203, 0.304348, 0.141878, 0.141878, 0.141355, 0.126073, 0.129256, 0.096668, 0.114203, 0.114203]"
Cn1cccc1C(=O)CSc1nncn1C1CC1,"[-0.233951, 0.107215, -0.053726, -0.209976, -0.178739, -0.060325, 0.460766, -0.54945, -0.26934, -0.029963, 0.213707, -0.379778, -0.37789, 0.095909, -0.026982, 0.078901, -0.246315, -0.246315, 0.121069, 0.121069, 0.121069, 0.145233, 0.138088, 0.145172, 0.153726, 0.153726, 0.178569, 0.099138, 0.132348, 0.132348, 0.132348, 0.132348]"
CCC(C#N)(c1ccc(OC)cc1)[NH+]1CC[NH2+]CC1,"[-0.315099, -0.178881, 0.154312, 0.268064, -0.40295, -0.041254, -0.106726, -0.199593, 0.276585, -0.233903, -0.134848, -0.227088, -0.090684, -0.070198, -0.086303, -0.036558, -0.188318, -0.031742, -0.082323, 0.123658, 0.106435, 0.109676, 0.139414, 0.12639, 0.142134, 0.13973, 0.117281, 0.106504, 0.107092, 0.14069, 0.125342, 0.326909, 0.162703, 0.145515, 0.14097, 0.144753, 0.36735, 0.387808, 0.143839, 0.138569, 0.136057, 0.148689]"
Clc1ccc([C@@]2(OCC=C)SC=C(C)n3c(=O)onc32)cc1,"[-0.140669, 0.164898, -0.150179, -0.09093, -0.017537, 0.172587, -0.299455, 0.076285, -0.063451, -0.339469, -0.035289, -0.26826, 0.261805, -0.401663, -0.213781, 0.674043, -0.578471, -0.146066, -0.279122, 0.223073, -0.09093, -0.150179, 0.145932, 0.118209, 0.07984, 0.07984, 0.108835, 0.143351, 0.143351, 0.185535, 0.141242, 0.141242, 0.141242, 0.118209, 0.145932]"
CN(C)c1cccc(F)c1-c1ccc(C#N)c(Cl)n1,"[-0.22384, -0.142722, -0.22384, 0.177086, -0.20273, -0.03864, -0.248149, 0.279808, -0.153149, -0.194708, 0.299102, -0.179822, -0.015042, -0.055121, 0.320076, -0.475853, 0.288552, -0.093358, -0.435984, 0.101361, 0.101361, 0.101361, 0.101361, 0.101361, 0.101361, 0.121377, 0.12034, 0.153157, 0.155768, 0.159529]"
O=C(c1csc(-c2ccc(Cl)s2)n1)N1CCCS1(=O)=O,"[-0.635594, 0.541713, 0.07874, -0.212613, 0.137178, 0.153692, -0.041721, -0.113956, -0.178749, 0.059153, -0.052515, 0.080264, -0.348041, -0.314928, -0.005985, -0.117078, -0.326018, 1.25454, -0.638117, -0.638117, 0.203782, 0.152046, 0.161793, 0.091444, 0.091444, 0.111616, 0.111616, 0.197205, 0.197205]"
CS(=O)(=O)c1cc(C(F)(F)F)cc(N)c1F,"[-0.56397, 1.23166, -0.675121, -0.675121, -0.212812, -0.108892, -0.121786, 0.773671, -0.256423, -0.256423, -0.256423, -0.174593, 0.210798, -0.666082, 0.19168, -0.122814, 0.217791, 0.217791, 0.217791, 0.135672, 0.165772, 0.363915, 0.363915]"
Clc1c(Cl)ccc(C23C(c4ccccc4)C2C[NH2+]C3)c1,"[-0.11303, 0.096924, 0.084667, -0.11715, -0.134282, -0.122008, 0.071719, 0.041559, -0.12883, 0.088777, -0.149463, -0.096122, -0.111767, -0.094683, -0.142063, -0.113623, -0.004386, -0.201444, -0.042531, -0.194057, 0.140006, 0.125393, 0.109561, 0.109566, 0.105772, 0.105102, 0.105531, 0.109074, 0.122725, 0.114029, 0.104913, 0.379331, 0.380706, 0.108837, 0.115327, 0.145922]"
COCC([NH3+])c1nnc(C(C)(C)Br)o1,"[-0.132261, -0.272731, 0.001398, 0.072446, -0.446998, 0.337968, -0.316394, -0.305591, 0.316833, 0.227882, -0.401936, -0.401936, -0.1884, -0.202149, 0.096139, 0.096139, 0.096139, 0.091514, 0.091514, 0.159925, 0.407851, 0.407851, 0.407851, 0.142825, 0.142825, 0.142825, 0.142825, 0.142825, 0.142825]"
C=CC[C@@]1(OC)C[C@@]2(CCCO2)C[C@@]2(CCCO2)C1,"[-0.356045, -0.014255, -0.241309, 0.320257, -0.350246, -0.128238, -0.315459, 0.334722, -0.21246, -0.146008, 0.086032, -0.398129, -0.322594, 0.334722, -0.21246, -0.146008, 0.086032, -0.398129, -0.315459, 0.13864, 0.13864, 0.08955, 0.101402, 0.101402, 0.093087, 0.093087, 0.093087, 0.105587, 0.105587, 0.094639, 0.094639, 0.084673, 0.084673, 0.050092, 0.050092, 0.103088, 0.103088, 0.094639, 0.094639, 0.084673, 0.084673, 0.050092, 0.050092, 0.105587, 0.105587]"
COC(=O)C1=C(O)c2sc(-c3ccco3)cc2S(=O)(=O)N1,"[-0.126841, -0.227552, 0.574142, -0.560301, -0.048483, 0.195781, -0.506731, -0.04234, 0.14468, -0.028902, 0.167008, -0.217827, -0.197072, 0.045063, -0.153199, -0.148125, -0.164516, 1.264628, -0.649423, -0.649423, -0.468965, 0.120616, 0.120616, 0.120616, 0.42305, 0.16586, 0.155364, 0.136325, 0.167114, 0.388837]"
N#CCS(=O)(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1,"[-0.499534, 0.408883, -0.383698, 1.187933, -0.598714, -0.598714, -0.333565, -0.049575, -0.047105, -0.115067, -0.114672, -0.078041, -0.231202, 0.243418, -0.15611, 0.16408, -0.225331, 0.063171, -0.154767, -0.112842, -0.112842, -0.154767, 0.063171, -0.225331, 0.234267, 0.234267, 0.108517, 0.108517, 0.110471, 0.10882, 0.114551, 0.146349, 0.051544, 0.102276, 0.102276, 0.114165, 0.103243, 0.103243, 0.114165, 0.102276, 0.102276]"
CCOC(=O)c1nc2ccccc2c(=O)n1CCOC,"[-0.363061, 0.119599, -0.260088, 0.542432, -0.531255, 0.234809, -0.474788, 0.248913, -0.166685, -0.050425, -0.095744, -0.07576, -0.135331, 0.516623, -0.604765, -0.12067, -0.068244, 0.038792, -0.292095, -0.133443, 0.121806, 0.121806, 0.121806, 0.083595, 0.083595, 0.131629, 0.122953, 0.122832, 0.118256, 0.110894, 0.110894, 0.066288, 0.066288, 0.096181, 0.096181, 0.096181]"
P([O-])([O-])(=O)COC(OCn1c2nc(N)[nH]c(=O)c2nc1)C,"[1.280736, -0.921327, -0.926475, -0.899264, -0.212614, -0.298784, 0.402164, -0.359976, 0.159745, -0.084398, 0.255634, -0.553808, 0.580643, -0.705675, -0.471815, 0.510604, -0.574466, -0.115919, -0.359792, 0.167403, -0.403998, 0.022491, 0.045857, 0.02562, 0.095776, 0.045975, 0.330103, 0.271744, 0.268464, 0.136285, 0.109124, 0.095972, 0.08397]"
CC(C)(COc1ccccc1)C(=O)c1cncnc1,"[-0.381157, 0.094656, -0.381157, 0.013851, -0.240408, 0.262268, -0.239375, -0.073676, -0.149729, -0.073676, -0.239375, 0.436964, -0.506519, -0.106894, 0.145277, -0.409454, 0.282469, -0.409454, 0.145277, 0.124638, 0.124638, 0.124638, 0.124638, 0.124638, 0.124638, 0.073822, 0.073822, 0.130788, 0.107173, 0.104564, 0.107173, 0.130788, 0.12262, 0.108912, 0.12262]"
O=S(=O)(C1CCOCC1)N1CCC1c1ccc(Cl)cc1,"[-0.644925, 1.162795, -0.644925, -0.132027, -0.192821, 0.074823, -0.354493, 0.074823, -0.192821, -0.357385, 0.003661, -0.198036, 0.123902, 0.03769, -0.118179, -0.15816, 0.149971, -0.15669, -0.15816, -0.118179, 0.123383, 0.104843, 0.104843, 0.072831, 0.072831, 0.072831, 0.072831, 0.104843, 0.104843, 0.086212, 0.086212, 0.109434, 0.109434, 0.071589, 0.116765, 0.134321, 0.134321, 0.116765]"
COCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc(C)o2)o1,"[-0.136966, -0.268794, -0.03048, 0.293386, -0.367749, 0.409463, -0.629078, 0.064723, -0.479092, 0.141612, -0.069836, -0.320551, 0.662686, -0.612239, -0.258972, -0.128468, 0.163364, -0.241407, -0.288663, 0.287447, -0.407911, -0.205895, -0.151786, 0.098047, 0.098047, 0.098047, 0.103288, 0.103288, 0.165243, 0.441075, 0.116286, 0.146671, 0.146671, 0.11363, 0.11363, 0.11363, 0.15563, 0.154196, 0.135943, 0.135943, 0.135943]"
N#CCCC[NH2+]C1(c2ccccc2Br)CC1,"[-0.569468, 0.393866, -0.180845, -0.137193, 0.006874, -0.24027, 0.209561, -0.03262, -0.109821, -0.095529, -0.071234, -0.140679, 0.068541, -0.10019, -0.274684, -0.274684, 0.156487, 0.156487, 0.104492, 0.104492, 0.121287, 0.121287, 0.347183, 0.347183, 0.130471, 0.119268, 0.122594, 0.13245, 0.146174, 0.146174, 0.146174, 0.146174]"
CNC(=O)c1ccc(=O)n(Cc2c(C)cc(C)c(C(C)=O)c2C)c1,"[-0.153742, -0.360652, 0.546454, -0.699831, -0.153875, -0.02606, -0.271354, 0.496544, -0.643193, -0.037327, -0.05954, -0.052094, 0.127215, -0.375432, -0.233538, 0.150694, -0.375859, -0.193325, 0.579401, -0.488993, -0.573392, 0.105056, -0.381906, 0.037654, 0.102596, 0.102596, 0.102596, 0.354861, 0.144745, 0.14796, 0.116114, 0.116114, 0.122162, 0.122162, 0.122162, 0.120483, 0.123775, 0.123775, 0.123775, 0.161586, 0.161586, 0.161586, 0.125383, 0.125383, 0.125383, 0.130311]"
CC(=NNC/C=C/c1cccc(Cl)c1)C(=O)[O-],"[-0.383645, 0.132619, -0.311033, -0.259642, -0.011137, -0.109322, -0.152388, 0.124819, -0.155522, -0.065792, -0.17809, 0.162365, -0.157301, -0.221963, 0.656851, -0.840979, -0.795969, 0.122573, 0.139035, 0.13324, 0.281514, 0.086433, 0.072682, 0.105169, 0.119103, 0.113782, 0.114045, 0.137044, 0.141508]"
CC1COc2c(Cl)cc(Cl)cc2N(C)C1=O,"[-0.339986, -0.091204, 0.045622, -0.246948, 0.115645, 0.075217, -0.105247, -0.228743, 0.163641, -0.133026, -0.243563, 0.100291, -0.134984, -0.216781, 0.51698, -0.615004, 0.115611, 0.115611, 0.115611, 0.122546, 0.093382, 0.093382, 0.160741, 0.152432, 0.122924, 0.122924, 0.122924]"
CCNc1nc(-c2c(-c3cccs3)cnnc2[O-])cs1,"[-0.363474, 0.082163, -0.40217, 0.321762, -0.517579, 0.214393, -0.108031, 0.067904, -0.000599, -0.151234, -0.120143, -0.201287, 0.048196, -0.044834, -0.270785, -0.497029, 0.505371, -0.779806, -0.304089, 0.021193, 0.10903, 0.112383, 0.105646, 0.079746, 0.051865, 0.336281, 0.129212, 0.129299, 0.16027, 0.103901, 0.182446]"
c1ccc(-n2ncc(-c3nc(C4COCC[NH2+]4)no3)n2)cc1,"[-0.094828, -0.075159, -0.155867, 0.123023, 0.279231, -0.286216, -0.015058, 0.041453, 0.37707, -0.478834, 0.305971, 0.029695, 0.00081, -0.311442, 0.021944, -0.04765, -0.196465, -0.289944, -0.065155, -0.281783, -0.155867, -0.075159, 0.1156, 0.121877, 0.123896, 0.181435, 0.162575, 0.104855, 0.104855, 0.095348, 0.095348, 0.13145, 0.13145, 0.367885, 0.367885, 0.123896, 0.121877]"
Cc1ccc(OC(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)cc1,"[-0.373312, 0.145969, -0.136012, -0.201295, 0.240038, -0.282871, 0.628605, -0.589847, -0.111592, -0.158516, -0.158161, -0.029827, -0.207675, 0.094808, -0.371988, -0.371988, 0.448745, -0.492581, -0.201295, -0.136012, 0.118648, 0.118648, 0.118648, 0.115794, 0.139691, 0.100399, 0.100399, 0.086348, 0.086348, 0.085323, 0.110132, 0.110132, 0.119802, 0.119802, 0.119802, 0.119802, 0.119802, 0.119802, 0.139691, 0.115794]"
Cc1cscc1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C,"[-0.362796, 0.1271, -0.265168, 0.125858, -0.213538, -0.07859, 0.302072, -0.556462, 0.282729, -0.180845, 0.564156, -0.645859, -0.479376, 0.659133, -0.687931, -0.118694, -0.204355, 0.054548, -0.232174, 0.124669, 0.124669, 0.124669, 0.174226, 0.178258, 0.402953, 0.127469, 0.127469, 0.127469, 0.13278, 0.13278, 0.13278]"
Nc1cc(I)cc(CC[NH3+])n1,"[-0.690463, 0.474965, -0.319675, 0.133112, -0.099548, -0.306493, 0.313395, -0.234418, 0.068082, -0.452784, -0.524391, 0.375744, 0.363274, 0.156187, 0.139181, 0.116912, 0.116583, 0.086626, 0.081374, 0.397086, 0.409216, 0.396035]"
O(/C(O)=C/C1=N[C@]2([C@@H](CO)CCC2)CCC1)CC,"[-0.318157, 0.510925, -0.526952, -0.518641, 0.350268, -0.514182, 0.244464, -0.067523, 0.116714, -0.648918, -0.151503, -0.113536, -0.192009, -0.205818, -0.108164, -0.20079, 0.11242, -0.362759, 0.471472, 0.135452, 0.057045, 0.037539, 0.04433, 0.430719, 0.065447, 0.068777, 0.064699, 0.065645, 0.067977, 0.079469, 0.087227, 0.079904, 0.071296, 0.068197, 0.095387, 0.096531, 0.080321, 0.07182, 0.117663, 0.120171, 0.117074]"
Cc1oc(C23CC4CC(CC(C4)C2)C3)nc1CCO,"[-0.393857, 0.189777, -0.230191, 0.352976, 0.065614, -0.207034, 0.048668, -0.196876, 0.048555, -0.193691, 0.047558, -0.194662, -0.2036, -0.204382, -0.491449, 0.073503, -0.208412, 0.142211, -0.633136, 0.137981, 0.137981, 0.137981, 0.08262, 0.08262, 0.050309, 0.073274, 0.073274, 0.050309, 0.073274, 0.073274, 0.050309, 0.073274, 0.073274, 0.08262, 0.08262, 0.08262, 0.08262, 0.105243, 0.105243, 0.056241, 0.056241, 0.365227]"
CC1CCCC1NC(=O)c1ccccc1C#CC[NH3+],"[-0.361589, 0.028341, -0.152641, -0.108503, -0.190308, 0.137753, -0.421262, 0.568565, -0.716995, -0.082924, -0.109081, -0.081363, -0.083628, -0.121886, 0.108051, -0.12446, -0.112941, 0.073194, -0.423743, 0.103145, 0.103145, 0.103145, 0.061451, 0.071036, 0.071036, 0.066012, 0.066012, 0.080673, 0.080673, 0.059929, 0.352575, 0.129109, 0.118836, 0.120212, 0.125441, 0.144969, 0.144969, 0.391018, 0.391018, 0.391018]"
CC1OC(n2cc(F)c(N)nc2=O)C2OC(C)(C)OC12,"[-0.396148, 0.205887, -0.362745, 0.239939, -0.167156, -0.034696, 0.060225, -0.125039, 0.437539, -0.610256, -0.674891, 0.664473, -0.727686, 0.054153, -0.385621, 0.5553, -0.472272, -0.472272, -0.39239, 0.079987, 0.126403, 0.126403, 0.126403, 0.068178, 0.088812, 0.174012, 0.396865, 0.396865, 0.086554, 0.143214, 0.143214, 0.143214, 0.143214, 0.143214, 0.143214, 0.073892]"
O=C(OC)N1N(C(=O)OC)[C@@](c2c(C)cccc2)(CC)C1=O,"[-0.598354, 0.703401, -0.260945, -0.125055, -0.211637, -0.222299, 0.681338, -0.615597, -0.231508, -0.130734, 0.109464, -0.028602, 0.128892, -0.383905, -0.158392, -0.090753, -0.105179, -0.120372, -0.148114, -0.326917, 0.483506, -0.418868, 0.120218, 0.120218, 0.120218, 0.120483, 0.120483, 0.120483, 0.122265, 0.122265, 0.122265, 0.113763, 0.109261, 0.111957, 0.10168, 0.110185, 0.110185, 0.108232, 0.108232, 0.108232]"
[NH3+]Cc1ccc(N2CCCCC2c2cccnc2)o1,"[-0.442412, -0.031673, 0.129699, -0.220798, -0.316872, 0.307199, -0.248808, -0.016926, -0.150448, -0.110568, -0.17419, 0.102146, 0.005398, -0.068641, -0.139491, 0.096753, -0.431033, 0.055835, -0.22608, 0.399185, 0.389653, 0.397951, 0.126903, 0.1322, 0.15912, 0.16003, 0.086526, 0.066996, 0.084767, 0.07426, 0.063907, 0.077555, 0.087641, 0.094005, 0.053345, 0.111339, 0.132088, 0.089603, 0.093835]"
CC(C)(C)OC(=O)NC1CN(C(=O)OCc2ccccc2)CC1[NH3+],"[-0.433453, 0.460436, -0.433453, -0.433453, -0.358489, 0.760518, -0.712241, -0.519491, 0.105208, -0.069197, -0.216358, 0.688296, -0.691846, -0.302402, 0.038503, 0.060715, -0.145063, -0.095479, -0.107197, -0.095479, -0.145063, -0.075186, 0.153096, -0.468957, 0.12635, 0.12635, 0.12635, 0.12635, 0.12635, 0.12635, 0.12635, 0.12635, 0.12635, 0.377043, 0.10326, 0.088995, 0.088995, 0.086384, 0.086384, 0.114599, 0.10788, 0.108503, 0.10788, 0.114599, 0.098597, 0.098597, 0.117404, 0.399922, 0.399922, 0.399922]"
[NH2+]1[C@@H](CC=C)C=C(Cc2ccccc2)C[C@H]1CC=C,"[-0.255976, 0.168421, -0.194764, -0.01977, -0.348871, -0.259058, 0.119645, -0.211761, 0.110389, -0.159662, -0.095723, -0.11612, -0.091447, -0.1641, -0.238261, 0.174573, -0.199931, -0.023877, -0.351201, 0.359222, 0.364864, 0.094419, 0.104265, 0.109385, 0.09866, 0.14059, 0.136052, 0.117874, 0.100592, 0.100517, 0.111798, 0.106137, 0.106184, 0.102586, 0.111288, 0.116334, 0.106623, 0.08458, 0.107902, 0.104736, 0.095845, 0.136257, 0.140786]"
CCOC(=O)C(=C1NCCN1)[C@@H]1OC(=O)c2ccccc21,"[-0.367897, 0.126055, -0.300917, 0.599597, -0.642878, -0.435814, 0.396391, -0.405862, 0.015441, 0.015441, -0.405862, 0.1832, -0.361385, 0.612843, -0.643346, -0.118278, -0.068599, -0.106371, -0.054738, -0.127342, 0.045647, 0.118147, 0.118147, 0.118147, 0.063838, 0.063838, 0.332962, 0.075223, 0.075223, 0.075223, 0.075223, 0.332962, 0.110766, 0.125497, 0.119156, 0.114998, 0.125325]"
CCc1cnc2c(c1NC(CC)CO)c(=O)n(C)c(=O)n2C,"[-0.323335, -0.100093, -0.06065, 0.096859, -0.475876, 0.34725, -0.297734, 0.251017, -0.414532, 0.129206, -0.144048, -0.321927, 0.063584, -0.632188, 0.525015, -0.568062, -0.175901, -0.205328, 0.605434, -0.649025, -0.15301, -0.199125, 0.105133, 0.110601, 0.104556, 0.080609, 0.082079, 0.098495, 0.290595, 0.069074, 0.075138, 0.084489, 0.105548, 0.107394, 0.111545, 0.072431, 0.055794, 0.412922, 0.123572, 0.127159, 0.122836, 0.117218, 0.116659, 0.128621]"
S1c2c(cccc2)-c2oc(-c3[n-]nnn3)c(C)c(=O)c2C1,"[-0.100475, 0.046166, -0.037514, -0.093986, -0.108474, -0.067469, -0.141475, 0.216285, -0.150439, 0.16249, 0.236905, -0.375226, -0.222747, -0.239311, -0.345477, -0.052862, -0.336551, 0.400631, -0.61344, -0.13884, -0.138253, 0.115751, 0.116909, 0.119255, 0.125915, 0.119491, 0.124541, 0.123003, 0.120434, 0.134761]"
CN(C)c1nc(Nc2ccccc2)c(C#N)c(=O)o1,"[-0.22609, -0.042709, -0.22609, 0.545973, -0.553949, 0.458522, -0.337104, 0.234635, -0.195862, -0.083457, -0.115544, -0.083457, -0.195862, -0.378323, 0.369704, -0.553665, 0.622138, -0.629779, -0.301876, 0.126669, 0.126669, 0.126669, 0.126669, 0.126669, 0.126669, 0.340859, 0.12988, 0.113159, 0.10584, 0.113159, 0.12988]"
COc1ncccc1C(NC(=O)OC(C)(C)C)C(=O)[O-],"[-0.122895, -0.233153, 0.378502, -0.480833, 0.110823, -0.17961, -0.054628, -0.096381, 0.020411, -0.495712, 0.756192, -0.659724, -0.387582, 0.461353, -0.434274, -0.434274, -0.434274, 0.692408, -0.779165, -0.813877, 0.104626, 0.104626, 0.104626, 0.093048, 0.125846, 0.120659, 0.080081, 0.325754, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527]"
Nc1c2c(cc3c1SCCS3)SCCS2,"[-0.651911, 0.262337, -0.133691, 0.055213, -0.256128, 0.054117, -0.13437, -0.106543, -0.13669, -0.125675, -0.113929, -0.115963, -0.124438, -0.13426, -0.10491, 0.341158, 0.343526, 0.131603, 0.116061, 0.136342, 0.122484, 0.102308, 0.1038, 0.120528, 0.135728, 0.113304]"
COc1cccc(C2=NC(C)(C(C)C)[NH2+]C(c3ccccc3O)C2)c1,"[-0.129659, -0.248487, 0.272431, -0.240764, -0.053374, -0.181764, 0.036813, 0.314625, -0.456583, 0.375551, -0.442413, 0.034166, -0.362067, -0.362067, -0.335691, 0.158328, -0.093315, -0.118027, -0.136791, -0.067235, -0.248382, 0.28696, -0.50889, -0.287217, -0.264428, 0.106814, 0.106814, 0.106814, 0.127155, 0.111692, 0.118595, 0.148173, 0.148173, 0.148173, 0.080164, 0.1134, 0.1134, 0.1134, 0.1134, 0.1134, 0.1134, 0.33313, 0.33313, 0.106004, 0.120519, 0.105759, 0.111673, 0.144923, 0.466433, 0.153197, 0.153197, 0.147345]"
Clc1c(C2SCC3[NH+]2Cc2c(cccc2)N3)cccc1,"[-0.10488, 0.10775, -0.004851, 0.053611, -0.13727, -0.226782, 0.264523, -0.084744, -0.068764, -0.022333, 0.182109, -0.207085, -0.089556, -0.141092, -0.125649, -0.460455, -0.135168, -0.090045, -0.076995, -0.158324, 0.148647, 0.152378, 0.123753, 0.131527, 0.359805, 0.111109, 0.139766, 0.129622, 0.108754, 0.105838, 0.119513, 0.367084, 0.14819, 0.116831, 0.121565, 0.14162]"
COC(=O)c1c(C)sc(C)c1I,"[-0.125489, -0.240994, 0.628715, -0.602645, -0.191961, 0.09387, -0.364663, 0.034776, 0.069422, -0.357769, -0.066783, -0.042605, 0.115965, 0.115965, 0.115965, 0.13859, 0.13859, 0.13859, 0.134153, 0.134153, 0.134153]"
Cn1cccc1C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O,"[-0.224734, 0.080167, -0.046086, -0.206243, -0.180272, -0.049401, 0.42037, -0.553174, -0.172273, -0.013852, 0.067097, -0.216349, 1.143591, -0.633192, -0.633192, -0.313858, -0.011218, -0.141413, -0.141413, -0.011218, 0.004917, -0.252794, 0.512907, -0.656509, 0.12158, 0.12158, 0.12158, 0.145648, 0.137377, 0.146101, 0.152753, 0.152753, 0.163913, 0.082617, 0.082617, 0.081625, 0.081625, 0.081625, 0.081625, 0.082617, 0.082617, 0.144955, 0.162931]"
Cc1[nH]ccc(=O)c1OC(=O)C12CC3CC(CC(C3)C1)C2,"[-0.397714, 0.23302, -0.255724, 0.097701, -0.316459, 0.376855, -0.686247, -0.010488, -0.252253, 0.603009, -0.588361, 0.02038, -0.202188, 0.04783, -0.195319, 0.04783, -0.195319, 0.04783, -0.195319, -0.202188, -0.202188, 0.145686, 0.145686, 0.145686, 0.384618, 0.140599, 0.152771, 0.083867, 0.083867, 0.053232, 0.074561, 0.074561, 0.053232, 0.074561, 0.074561, 0.053232, 0.074561, 0.074561, 0.083867, 0.083867, 0.083867, 0.083867]"
S(c1ccccc1)c1c2c([nH]c1C(=O)N)cccc2,"[-0.151153, 0.073886, -0.13296, -0.092047, -0.099995, -0.092047, -0.13296, -0.085482, -0.035899, 0.18166, -0.293481, 0.028007, 0.598053, -0.688519, -0.671806, -0.200455, -0.098393, -0.12851, -0.126068, 0.110774, 0.112218, 0.109053, 0.112218, 0.110774, 0.369511, 0.388217, 0.388217, 0.134111, 0.104026, 0.106749, 0.102298]"
CCOC(=O)C1(c2c(C)cc(C)cc2C)CC[NH2+]CC1,"[-0.362332, 0.123251, -0.255784, 0.573835, -0.60918, 0.005172, -0.091838, 0.124451, -0.371868, -0.245026, 0.164961, -0.369236, -0.245026, 0.124451, -0.371868, -0.204954, 0.010554, -0.180645, 0.010554, -0.204954, 0.1189, 0.1189, 0.1189, 0.070596, 0.070596, 0.120284, 0.120284, 0.120284, 0.112464, 0.11698, 0.11698, 0.11698, 0.112464, 0.120284, 0.120284, 0.120284, 0.108427, 0.108427, 0.104953, 0.104953, 0.363252, 0.363252, 0.104953, 0.104953, 0.108427, 0.108427]"
Nc1ncccc1S(=O)(=O)N[C@@H]1C[N@H+]2CC[C@@H]1CC2,"[-0.64952, 0.486391, -0.490702, 0.17135, -0.206946, 0.009322, -0.310291, 1.222649, -0.643657, -0.643657, -0.608363, 0.149735, -0.093099, 0.039861, -0.037119, -0.17832, -0.044626, -0.17832, -0.037119, 0.373756, 0.373756, 0.100855, 0.135356, 0.1354, 0.340774, 0.076544, 0.127495, 0.127495, 0.344096, 0.109223, 0.109223, 0.096434, 0.096434, 0.08428, 0.096434, 0.096434, 0.109223, 0.109223]"
O=c1[nH]nccc1N1CC[NH+](CCOc2c(OC)cccc2)CC1,"[-0.671393, 0.469028, -0.176226, -0.275774, 0.048019, -0.18989, 0.071062, -0.145904, -0.05849, -0.066933, -0.00306, -0.080949, 0.029445, -0.269401, 0.14122, 0.146338, -0.196491, -0.130873, -0.222997, -0.097448, -0.120489, -0.202938, -0.066573, -0.061834, 0.368669, 0.120254, 0.16067, 0.111861, 0.086023, 0.133658, 0.12177, 0.331975, 0.130217, 0.116989, 0.087993, 0.086979, 0.113597, 0.102256, 0.103046, 0.126676, 0.107139, 0.10892, 0.133018, 0.131931, 0.133899, 0.125121, 0.089889]"
s1c(C(=O)Oc2c([N+]([O-])=O)nc(C)cc2)ccc1,"[0.142364, -0.183409, 0.616369, -0.565547, -0.28819, 0.201662, 0.111973, 0.588911, -0.409339, -0.375393, -0.418198, 0.346237, -0.413192, -0.131833, -0.119786, -0.067683, -0.119322, -0.142969, 0.140362, 0.140362, 0.140362, 0.153166, 0.183378, 0.144167, 0.144612, 0.180935]"
CCNC(=O)NC1=C(C(=O)OCC)C(CC)=Nc2ccccc2N1,"[-0.35481, 0.097015, -0.435544, 0.694874, -0.656093, -0.469125, 0.464783, -0.444641, 0.596028, -0.644057, -0.275892, 0.124899, -0.368838, 0.347966, -0.16172, -0.30875, -0.502624, 0.140017, -0.164852, -0.101439, -0.102212, -0.179056, 0.143272, -0.372057, 0.114228, 0.114228, 0.114228, 0.06204, 0.06204, 0.357056, 0.342264, 0.0669, 0.0669, 0.118905, 0.118905, 0.118905, 0.094203, 0.094203, 0.097922, 0.097922, 0.097922, 0.118541, 0.108276, 0.112232, 0.134006, 0.321028]"
P([O-])(=O)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)N,"[1.485754, -0.94815, -0.902278, -0.512106, 0.064195, 0.101536, -0.338973, 0.227975, -0.147757, 0.280012, -0.503291, 0.272716, -0.53479, 0.439731, -0.627362, -0.05775, -0.421342, 0.150891, 0.132203, -0.559972, 0.141985, -0.580508, -0.939975, 0.070213, 0.070213, 0.059249, 0.077143, 0.081643, 0.358046, 0.358046, 0.113244, 0.074904, 0.397056, 0.0626, 0.382547, 0.336176, 0.336176]"
CC1CC(C)CN(C2=Nc3ccc(N)cc3OC2)C1,"[-0.360341, 0.066467, -0.19445, 0.067261, -0.360162, -0.063875, -0.12362, 0.327693, -0.589447, 0.080467, -0.164805, -0.270691, 0.2995, -0.726768, -0.3508, 0.189742, -0.251177, -0.019085, -0.053705, 0.106749, 0.106749, 0.106749, 0.05623, 0.077658, 0.077658, 0.05623, 0.106749, 0.106749, 0.106749, 0.074859, 0.074859, 0.115981, 0.125502, 0.349442, 0.349442, 0.146905, 0.101412, 0.101412, 0.074859, 0.074859]"
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,"[-0.326358, -0.070787, -0.155634, 0.042592, -0.412114, 0.665341, -0.633963, -0.245693, 0.519379, -0.488843, 0.77458, -0.656505, -0.274392, -0.128598, -0.586275, 0.163214, -0.165415, -0.105552, -0.103041, -0.179042, 0.105528, 0.098154, 0.098154, 0.098154, 0.065891, 0.065891, 0.083582, 0.083582, 0.072934, 0.072934, 0.333878, 0.365396, 0.115763, 0.115763, 0.115763, 0.128365, 0.109315, 0.113555, 0.124507]"
Clc1c(C(=O)N2[S+](=O)(O)CCSCC2)cccc1,"[-0.101283, 0.136101, -0.115816, 0.549469, -0.538929, -0.357985, 1.265042, -0.489901, -0.527285, -0.373285, -0.131922, -0.119967, -0.175795, -0.024477, -0.080789, -0.090386, -0.052762, -0.153101, 0.552802, 0.227313, 0.254481, 0.143521, 0.17386, 0.126893, 0.125284, 0.125715, 0.128357, 0.12435, 0.126638, 0.126038, 0.14782]"
Cc1noc(C)c1C=Cc1ccc2ccccc2n1,"[-0.387811, 0.262407, -0.387367, -0.092107, 0.296798, -0.417668, -0.154399, -0.059788, -0.191616, 0.287647, -0.188538, -0.067242, 0.026594, -0.136303, -0.099938, -0.072336, -0.176191, 0.213875, -0.504757, 0.145371, 0.145371, 0.145371, 0.15421, 0.15421, 0.15421, 0.117455, 0.117039, 0.125239, 0.123213, 0.118808, 0.111684, 0.111318, 0.125239]"
COC(=O)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)o1,"[-0.129985, -0.232468, 0.559637, -0.585029, 0.070716, -0.136664, -0.143521, 0.026103, 1.105681, -0.595521, -0.595521, -0.330556, -0.008249, -0.139625, -0.17912, 0.116657, -0.014564, -0.169315, -0.131336, -0.169315, -0.131277, 0.117301, 0.117301, 0.117301, 0.184732, 0.189336, 0.081488, 0.081488, 0.084301, 0.084301, 0.090751, 0.090751, 0.06282, 0.056125, 0.077817, 0.077817, 0.072002, 0.072002, 0.077817, 0.077817]"
CCC(C)NC(=O)CSc1nn(-c2ccccc2)c(=O)[nH]1,"[-0.325019, -0.136956, 0.221473, -0.392909, -0.428294, 0.613474, -0.678185, -0.287701, -0.023647, 0.273762, -0.380946, -0.038972, 0.179072, -0.185098, -0.079828, -0.123143, -0.076463, -0.194647, 0.624586, -0.662339, -0.422053, 0.103658, 0.099455, 0.102398, 0.077566, 0.073767, 0.049731, 0.114512, 0.117489, 0.118822, 0.350266, 0.160267, 0.16483, 0.123343, 0.113598, 0.107432, 0.112051, 0.120879, 0.413771]"
CC(C)(C)OC(=O)[C@H]1C(=CCO)CN1C(=O)OC(C)(C)C,"[-0.433233, 0.450509, -0.433233, -0.433233, -0.320329, 0.619066, -0.592157, -0.046, 0.028637, -0.196184, 0.153077, -0.640867, -0.054, -0.296959, 0.710884, -0.654947, -0.348931, 0.454451, -0.431439, -0.431439, -0.431439, 0.127677, 0.127677, 0.127677, 0.127677, 0.127677, 0.127677, 0.127677, 0.127677, 0.127677, 0.136437, 0.126391, 0.061683, 0.061683, 0.437172, 0.107195, 0.107195, 0.126768, 0.126768, 0.126768, 0.126768, 0.126768, 0.126768, 0.126768, 0.126768, 0.126768]"
CN(Cc1n[nH]c(=O)[nH]1)c1ncccc1C(F)(F)F,"[-0.220614, -0.211413, -0.11411, 0.333629, -0.387704, -0.260262, 0.666597, -0.746599, -0.444621, 0.3378, -0.414267, 0.129033, -0.140414, -0.016879, -0.238644, 0.772114, -0.25351, -0.25351, -0.25351, 0.106531, 0.106531, 0.106531, 0.107064, 0.107064, 0.390176, 0.413607, 0.102295, 0.139129, 0.137957]"
Cc1c(NC(=O)C2CC2(Cl)Cl)c(=O)n(-c2ccccc2)n1C,"[-0.395554, 0.180406, -0.081537, -0.367341, 0.605792, -0.673412, -0.222121, -0.276552, 0.23848, -0.112632, -0.112632, 0.417097, -0.626645, -0.129884, 0.171599, -0.177599, -0.079964, -0.118087, -0.079964, -0.177599, -0.016946, -0.240558, 0.152433, 0.152433, 0.152433, 0.371987, 0.166028, 0.165693, 0.165693, 0.120773, 0.113239, 0.109675, 0.113239, 0.120773, 0.123751, 0.123751, 0.123751]"
CCC1C(C(=O)[O-])CCC(=O)N1c1nc(C)co1,"[-0.319352, -0.13162, 0.116911, -0.176014, 0.710434, -0.821956, -0.820051, -0.107894, -0.271296, 0.597833, -0.642976, -0.255398, 0.508071, -0.593844, 0.225881, -0.37933, -0.112729, -0.189988, 0.104231, 0.104231, 0.104231, 0.088181, 0.088181, 0.073835, 0.106102, 0.084018, 0.084018, 0.132574, 0.132574, 0.13212, 0.13212, 0.13212, 0.164785]"
COc1ccc(Nc2ccc(C(=O)[O-])o2)cc1OC,"[-0.135236, -0.199396, 0.121385, -0.204767, -0.215593, 0.238994, -0.405198, 0.398117, -0.346895, -0.164587, -0.001602, 0.652271, -0.829011, -0.833682, -0.238603, -0.316683, 0.164139, -0.249345, -0.121574, 0.100091, 0.100091, 0.100091, 0.130297, 0.120598, 0.367286, 0.16356, 0.153065, 0.151913, 0.100091, 0.100091, 0.100091]"
CN1c2ncccc2C(=O)NC12CCN(C(=O)C1CCCO1)CC2,"[-0.217777, -0.19805, 0.343703, -0.458602, 0.131957, -0.195142, -0.013205, -0.202224, 0.586443, -0.711743, -0.472076, 0.365715, -0.259072, -0.013853, -0.14856, 0.455942, -0.661167, 0.093948, -0.17942, -0.146728, 0.077887, -0.361313, -0.013853, -0.259072, 0.11409, 0.11409, 0.11409, 0.099276, 0.130473, 0.123348, 0.359819, 0.122722, 0.122722, 0.08703, 0.08703, 0.077904, 0.097064, 0.097064, 0.087954, 0.087954, 0.057067, 0.057067, 0.08703, 0.08703, 0.122722, 0.122722]"
Cc1nc(N)c(Cl)c(C)c1I,"[-0.403342, 0.315583, -0.535934, 0.409043, -0.671623, -0.081124, -0.089378, 0.148228, -0.370344, -0.16067, -0.083868, 0.129409, 0.129409, 0.129409, 0.373758, 0.373758, 0.129229, 0.129229, 0.129229]"
COc1cc(Cl)nnc1Oc1ccccc1O,"[-0.142492, -0.168428, 0.202935, -0.274037, 0.287875, -0.099523, -0.320132, -0.275137, 0.292188, -0.22366, 0.104045, -0.183024, -0.11817, -0.085161, -0.214748, 0.231066, -0.518228, 0.122845, 0.122845, 0.122845, 0.190631, 0.143306, 0.113402, 0.111811, 0.136024, 0.440923]"
COc1cc(C)c(Cl)c(C)c1OCC[NH+]1CC[NH2+]CC1,"[-0.133975, -0.19664, 0.153876, -0.284723, 0.112282, -0.363246, 0.004689, -0.12331, 0.023555, -0.349164, 0.072799, -0.251616, 0.027457, -0.092536, -0.004435, -0.07983, -0.041819, -0.207724, -0.041819, -0.07983, 0.108906, 0.108906, 0.108906, 0.131846, 0.12073, 0.12073, 0.12073, 0.119979, 0.119979, 0.119979, 0.08485, 0.08485, 0.130922, 0.130922, 0.340532, 0.147356, 0.147356, 0.135709, 0.135709, 0.385491, 0.385491, 0.135709, 0.135709, 0.147356, 0.147356]"
COC(=O)C(c1c(Cl)cccc1Cl)[NH+]1CC[NH2+]CC1,"[-0.125295, -0.218768, 0.564508, -0.542483, -0.075786, -0.093398, 0.122463, -0.06803, -0.154245, -0.023622, -0.154245, 0.122463, -0.06803, -0.022864, -0.081869, -0.036095, -0.187766, -0.036095, -0.081869, 0.119479, 0.119479, 0.119479, 0.16553, 0.147288, 0.130982, 0.147288, 0.295235, 0.147866, 0.147866, 0.143766, 0.143766, 0.37487, 0.37487, 0.143766, 0.143766, 0.147866, 0.147866]"
O=C(NCCC1OCCO1)C1CC(=O)N(Cc2ccccc2F)C1,"[-0.691297, 0.558257, -0.404609, 0.054618, -0.276459, 0.37352, -0.382327, 0.039682, 0.039682, -0.382327, -0.09522, -0.287923, 0.551679, -0.673398, -0.161161, -0.034937, -0.054419, -0.10794, -0.119733, -0.067417, -0.229093, 0.245535, -0.162556, -0.04289, 0.359478, 0.071089, 0.071089, 0.110777, 0.110777, 0.044258, 0.076673, 0.076673, 0.076673, 0.076673, 0.108799, 0.139232, 0.139232, 0.10192, 0.10192, 0.106853, 0.111327, 0.114318, 0.143924, 0.084527, 0.084527]"
S=C(OCC)/C=C/c1c(OC)ccc(OC)c1,"[-0.563067, 0.375703, -0.180992, 0.117887, -0.365834, -0.220924, -0.005628, -0.003836, 0.205061, -0.221346, -0.128811, -0.21015, -0.195421, 0.235978, -0.256753, -0.127842, -0.233673, 0.074112, 0.074112, 0.12025, 0.12025, 0.12025, 0.14149, 0.093992, 0.105567, 0.105567, 0.105567, 0.132247, 0.136089, 0.104485, 0.104485, 0.104485, 0.136699]"
Cn1cnc2c1c(=O)n(CNc1ccccc1)c(=O)n2C,"[-0.241709, 0.104252, 0.142341, -0.533724, 0.276323, -0.179352, 0.510518, -0.602081, -0.266848, 0.138944, -0.4634, 0.240098, -0.224805, -0.080938, -0.159834, -0.080938, -0.224805, 0.599676, -0.627361, -0.107857, -0.203744, 0.134356, 0.134356, 0.134356, 0.165612, 0.083657, 0.083657, 0.298834, 0.125728, 0.106463, 0.104089, 0.106463, 0.125728, 0.127314, 0.127314, 0.127314]"
CC(C)(C)OC(=O)Nc1ccnc(NC(=O)OC(C)(C)C)c1,"[-0.432841, 0.456309, -0.432841, -0.432841, -0.380706, 0.760522, -0.620679, -0.46506, 0.329351, -0.29199, 0.127159, -0.510484, 0.436388, -0.491952, 0.782598, -0.668188, -0.387043, 0.458184, -0.432841, -0.432841, -0.432841, -0.362944, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.374588, 0.12972, 0.091936, 0.376978, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.178744]"
Cc1ccc(S(=O)(=O)NCC2OCC(N)C2O)cc1,"[-0.383345, 0.193494, -0.15279, -0.076103, -0.140805, 1.218958, -0.661015, -0.661015, -0.544458, -0.03582, 0.11491, -0.347867, 0.014151, 0.139715, -0.787573, 0.163257, -0.643569, -0.076103, -0.15279, 0.127063, 0.127063, 0.127063, 0.129334, 0.128731, 0.355597, 0.085221, 0.085221, 0.066497, 0.069019, 0.069019, 0.047209, 0.32335, 0.32335, 0.057009, 0.439957, 0.128731, 0.129334]"
CCCNC(=O)[C@@H](C)[NH+]=C(N)NC1CCCCC1,"[-0.325163, -0.105418, 0.034977, -0.405121, 0.537007, -0.658661, 0.078945, -0.380331, -0.455057, 0.619581, -0.671217, -0.446303, 0.173387, -0.186558, -0.119513, -0.128077, -0.119513, -0.186558, 0.101606, 0.101606, 0.101606, 0.072758, 0.072758, 0.07234, 0.07234, 0.357659, 0.115238, 0.12509, 0.12509, 0.12509, 0.33469, 0.396858, 0.396858, 0.341771, 0.071749, 0.083982, 0.083982, 0.071291, 0.071291, 0.068696, 0.068696, 0.071291, 0.071291, 0.083982, 0.083982]"
[O-][n+]1c([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)cccc1,"[-0.673089, 0.336417, 0.104059, -0.108951, -0.035717, 0.247681, -0.198362, -0.089282, 0.006127, 0.33464, -0.552444, -0.125767, -0.284958, 0.31439, -0.424103, -0.422428, 0.1488, -0.593345, -0.156069, -0.064355, -0.108613, -0.055692, 0.102937, 0.147445, 0.139423, 0.138459, 0.130195, 0.135889, 0.127299, 0.136531, 0.131668, 0.12757, 0.063321, 0.434069, 0.151381, 0.13131, 0.147218, 0.156346]"
CCOC(=O)C1=C(C)NC(=O)NC1c1coc2ccccc2c1=O,"[-0.374796, 0.125021, -0.278259, 0.603416, -0.642508, -0.340977, 0.366782, -0.422313, -0.445435, 0.722592, -0.731354, -0.472307, 0.183027, -0.198842, 0.120493, -0.140707, 0.246266, -0.204002, -0.042724, -0.107529, -0.07424, -0.138731, 0.42364, -0.568464, 0.119297, 0.119297, 0.119297, 0.069782, 0.069782, 0.147353, 0.147353, 0.147353, 0.393812, 0.34241, 0.074354, 0.131603, 0.154017, 0.118859, 0.121712, 0.115665]"
CCCC(c1cccs1)n1c(N)cc(=O)[nH]c1=O,"[-0.320697, -0.072217, -0.1816, 0.11657, -0.038731, -0.171067, -0.120348, -0.20048, 0.066915, -0.272792, 0.483482, -0.621276, -0.556814, 0.620045, -0.74408, -0.491364, 0.674526, -0.649394, 0.099273, 0.099273, 0.099273, 0.065745, 0.065745, 0.090052, 0.090052, 0.106583, 0.142175, 0.129741, 0.163396, 0.379303, 0.379303, 0.180522, 0.388888]"
COC(=O)c1cnc(Br)c(Cl)c1,"[-0.128726, -0.233935, 0.600372, -0.595104, -0.094896, 0.125722, -0.35607, 0.210873, -0.084826, 0.073135, -0.068548, -0.077438, 0.116471, 0.116471, 0.116471, 0.114235, 0.165794]"
S(SC(=S)N(CC)CC)(=O)(=O)c1c([N+]([O-])=O)cccc1,"[1.014302, -0.16443, 0.236575, -0.53878, 0.017564, 0.018245, -0.350455, 0.005112, -0.364696, -0.529885, -0.520483, -0.135214, 0.063279, 0.57935, -0.368683, -0.38244, -0.10845, -0.045093, -0.047574, -0.063183, 0.098639, 0.084467, 0.110503, 0.1288, 0.115369, 0.102763, 0.079334, 0.12534, 0.116051, 0.130278, 0.168029, 0.143167, 0.143582, 0.138618]"
CN1C(=O)c2ccccc2N2Cc3ccccc3CC12,"[-0.2033, -0.162754, 0.507415, -0.684786, -0.160532, -0.072534, -0.14017, -0.049901, -0.205134, 0.189718, -0.243464, -0.064503, 0.021979, -0.145698, -0.109357, -0.105394, -0.15335, 0.07382, -0.252839, 0.208595, 0.116344, 0.116344, 0.116344, 0.10987, 0.111319, 0.113307, 0.125299, 0.100842, 0.100842, 0.113948, 0.105682, 0.106279, 0.114638, 0.109138, 0.109138, 0.082856]"
CCOC(=O)C1CCCCN1c1c(-c2ccccc2)c(=O)c1=O,"[-0.363886, 0.124553, -0.287296, 0.577568, -0.570965, -0.009214, -0.163278, -0.120479, -0.147844, -0.028884, -0.024551, 0.066582, -0.105752, 0.084813, -0.133412, -0.094697, -0.09064, -0.091452, -0.138474, 0.30692, -0.559491, 0.289485, -0.421631, 0.122336, 0.118219, 0.118265, 0.074231, 0.072529, 0.116172, 0.097353, 0.09493, 0.087282, 0.079107, 0.100849, 0.081972, 0.0909, 0.076889, 0.114423, 0.11445, 0.109982, 0.113566, 0.118571]"
COC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)C2)O1,"[-0.125831, -0.241321, 0.588661, -0.600019, 0.085187, -0.283579, 0.335687, -0.235985, -0.00634, -0.218019, 0.687464, -0.678948, -0.358162, 0.456892, -0.433026, -0.433026, -0.433026, -0.099091, -0.422792, 0.11515, 0.11515, 0.11515, 0.111348, 0.126694, 0.126694, 0.112085, 0.112085, 0.078085, 0.078085, 0.125913, 0.125913, 0.125913, 0.125913, 0.125913, 0.125913, 0.125913, 0.125913, 0.125913, 0.095766, 0.095766]"
CC(C)(NS(=O)(=O)c1cnc([O-])c(Cl)c1)C(=O)[O-],"[-0.390766, 0.253241, -0.405521, -0.605291, 1.213163, -0.68668, -0.656451, -0.233202, 0.155855, -0.551764, 0.523202, -0.762487, -0.01147, -0.121518, -0.083418, 0.651267, -0.799489, -0.806941, 0.120068, 0.120068, 0.120068, 0.120068, 0.120068, 0.120068, 0.350242, 0.098271, 0.14935]"
CC1(C)[C@H]2CC[C@]1(C)c1c2nc(N)nc1C(F)(F)F,"[-0.381771, 0.169633, -0.381771, -0.122993, -0.144121, -0.187742, 0.123989, -0.382573, -0.125937, 0.293555, -0.554428, 0.622933, -0.68435, -0.555627, 0.059027, 0.75017, -0.249517, -0.249517, -0.249517, 0.113791, 0.113791, 0.113791, 0.113791, 0.113791, 0.113791, 0.103443, 0.086902, 0.086902, 0.087314, 0.087314, 0.115073, 0.115073, 0.115073, 0.385358, 0.385358]"
[O-]C(=O)CCC/C=C\C[C@@H]1[C@@H]2O[C@H]([C@H]1c1cnccc1)CC2,"[-0.85658, 0.752517, -0.858329, -0.284924, -0.092573, -0.112558, -0.12812, -0.129017, -0.144555, -0.062988, 0.17614, -0.406762, 0.165936, -0.102274, 0.048874, 0.057812, -0.43365, 0.094225, -0.135074, -0.092703, -0.193392, -0.202004, 0.101896, 0.099485, 0.072465, 0.071289, 0.081524, 0.076716, 0.089782, 0.09327, 0.07929, 0.088355, 0.072558, 0.06505, 0.073598, 0.080991, 0.090394, 0.09104, 0.123603, 0.12819, 0.08235, 0.093902, 0.091918, 0.092335]"
Cc1nc2ccccc2n1NC(=O)NCC1CCCC1,"[-0.432154, 0.37963, -0.602169, 0.157957, -0.165024, -0.116057, -0.099541, -0.177763, 0.063958, 0.015061, -0.387142, 0.673943, -0.686298, -0.452772, -0.002182, 0.013937, -0.154415, -0.115945, -0.115945, -0.154415, 0.156149, 0.156149, 0.156149, 0.125008, 0.107542, 0.109717, 0.126519, 0.351938, 0.34523, 0.064904, 0.064904, 0.058742, 0.071651, 0.071651, 0.061946, 0.061946, 0.061946, 0.061946, 0.071651, 0.071651]"
CC(C)C1C=CCN1c1nc(CC[NH3+])nc2ccccc12,"[-0.363061, 0.076209, -0.363061, 0.095345, -0.161649, -0.130378, -0.016502, -0.141988, 0.346002, -0.505188, 0.454141, -0.259248, 0.078319, -0.445617, -0.619228, 0.254459, -0.181373, -0.062103, -0.114325, -0.107185, -0.10074, 0.105729, 0.105729, 0.105729, 0.052373, 0.105729, 0.105729, 0.105729, 0.058635, 0.136874, 0.134572, 0.093065, 0.093065, 0.122317, 0.122317, 0.087994, 0.087994, 0.395514, 0.395514, 0.395514, 0.11797, 0.114719, 0.114866, 0.109498]"
O=c1ccn(C2OC(CCF)C(O)C(O)C2O)c(=O)[nH]1,"[-0.674986, 0.627767, -0.362473, 0.11468, -0.189786, 0.222766, -0.353374, 0.14701, -0.23152, 0.120966, -0.223049, 0.129332, -0.605088, 0.134424, -0.6176, 0.108792, -0.613495, 0.675496, -0.661748, -0.477525, 0.174846, 0.15275, 0.083929, 0.05318, 0.103348, 0.103348, 0.059451, 0.059451, 0.05737, 0.436442, 0.069467, 0.444825, 0.084286, 0.432277, 0.414439]"
O=C1NC2CCCN=C2N1CC[NH+]1CCOCC1,"[-0.662418, 0.648887, -0.478337, 0.102646, -0.171971, -0.149678, 0.037988, -0.511398, 0.315921, -0.230421, -0.030978, -0.06629, 0.001148, -0.087636, 0.036105, -0.336472, 0.036105, -0.087636, 0.385243, 0.087445, 0.09341, 0.09341, 0.082541, 0.082541, 0.071434, 0.071434, 0.102945, 0.102945, 0.114461, 0.114461, 0.336769, 0.134503, 0.134503, 0.089346, 0.089346, 0.089346, 0.089346, 0.134503, 0.134503]"
Oc1cccc(Cl)c1I,"[-0.515778, 0.322083, -0.222445, -0.047124, -0.201028, 0.151641, -0.119276, -0.169416, -0.034193, 0.429952, 0.141549, 0.122976, 0.141061]"
Clc1c(-c2[nH]c3n[nH]c(=S)n3c(=O)c2C#N)ccc(Cl)c1,"[-0.085557, 0.144833, -0.076769, 0.295571, -0.31152, 0.434279, -0.34871, -0.128398, 0.377724, -0.646011, -0.214809, 0.574458, -0.535057, -0.263559, 0.340509, -0.484262, -0.062259, -0.156505, 0.184932, -0.114489, -0.217812, 0.416529, 0.399979, 0.152158, 0.148989, 0.175757]"
COc1cc(C#N)cc(I)c1OC(C)=O,"[-0.128668, -0.245214, 0.176823, -0.194941, 0.067442, 0.32677, -0.499643, -0.1296, -0.023518, -0.020301, 0.141853, -0.289462, 0.725483, -0.511108, -0.590525, 0.108154, 0.108154, 0.108154, 0.177045, 0.162261, 0.176947, 0.176947, 0.176947]"
COC(=O)c1nc2ccccc2c(OC)c1Br,"[-0.125796, -0.243878, 0.584982, -0.577177, 0.102557, -0.40986, 0.228102, -0.161057, -0.067828, -0.079465, -0.112865, -0.051442, 0.226131, -0.253757, -0.124327, -0.067518, -0.046686, 0.120507, 0.120507, 0.120507, 0.127613, 0.12201, 0.123093, 0.124475, 0.107057, 0.107057, 0.107057]"
Nc1ncn(Cc2ccccc2)c1S(N)(=O)=O,"[-0.696421, 0.424176, -0.581053, 0.152886, 0.040958, -0.077995, 0.068067, -0.144775, -0.092652, -0.10271, -0.092652, -0.144775, -0.322565, 1.265793, -0.811745, -0.667618, -0.667618, 0.37668, 0.37668, 0.142986, 0.102339, 0.102339, 0.112942, 0.109755, 0.10873, 0.109755, 0.112942, 0.397778, 0.397778]"
NS(=O)(=O)c1ccnc(S(N)(=O)=O)c1OC1CC1,"[-0.800473, 1.28768, -0.643016, -0.643016, -0.151923, -0.079562, 0.111054, -0.276554, -0.044611, 1.266038, -0.797709, -0.654462, -0.654462, 0.238166, -0.284897, 0.156578, -0.269276, -0.269276, 0.413768, 0.413768, 0.147904, 0.122046, 0.401254, 0.401254, 0.093596, 0.129033, 0.129033, 0.129033, 0.129033]"
O=C1OCC2CCC(C(=O)[O-])C(C2)C(=O)Nc2ccccc21,"[-0.608866, 0.614792, -0.297606, 0.034309, 0.005053, -0.148055, -0.128453, -0.126243, 0.709034, -0.808779, -0.852932, -0.128045, -0.183308, 0.596773, -0.596525, -0.476308, 0.247091, -0.181829, -0.05061, -0.112414, -0.080512, -0.167045, 0.091855, 0.091855, 0.070907, 0.082448, 0.082448, 0.08414, 0.08414, 0.088422, 0.095221, 0.090533, 0.090533, 0.308046, 0.128579, 0.114664, 0.118113, 0.118574]"
Cc1nnc(C(C)Sc2nnc(N(C)C)n2C(C)C)o1,"[-0.455184, 0.482295, -0.389293, -0.367091, 0.365801, -0.015403, -0.355273, -0.085167, 0.216433, -0.366508, -0.401636, 0.364306, -0.163615, -0.218677, -0.218677, -0.129294, 0.225674, -0.391282, -0.391282, -0.212391, 0.170587, 0.170587, 0.170587, 0.149762, 0.128086, 0.128086, 0.128086, 0.109834, 0.109834, 0.109834, 0.109834, 0.109834, 0.109834, 0.064402, 0.122846, 0.122846, 0.122846, 0.122846, 0.122846, 0.122846]"
Cc1cnc(C)c(N2CCC(C)(O)C(Cc3ccccc3)C2)n1,"[-0.399809, 0.280086, -0.035852, -0.403694, 0.208316, -0.401243, 0.23924, -0.225785, -0.016829, -0.246182, 0.373951, -0.435202, -0.633668, -0.073431, -0.183681, 0.115886, -0.15626, -0.099284, -0.119374, -0.099284, -0.15626, -0.049891, -0.387816, 0.130894, 0.130894, 0.130894, 0.106345, 0.130447, 0.130447, 0.130447, 0.074177, 0.074177, 0.09846, 0.09846, 0.116983, 0.116983, 0.116983, 0.424727, 0.055342, 0.08471, 0.08471, 0.104932, 0.102943, 0.101601, 0.102943, 0.104932, 0.076316, 0.076316]"
CCn1c(=NC(=O)c2ccno2)sc2c(OC)ccc(OC)c12,"[-0.349665, 0.025242, -0.024184, 0.317203, -0.550485, 0.543854, -0.618732, 0.102637, -0.227841, 0.056368, -0.272704, -0.052547, 0.039907, -0.138622, 0.218282, -0.22392, -0.120493, -0.213784, -0.208912, 0.168228, -0.179575, -0.138174, 0.042652, 0.11584, 0.11584, 0.11584, 0.089118, 0.089118, 0.190693, 0.169478, 0.104546, 0.104546, 0.104546, 0.141687, 0.141699, 0.107439, 0.107439, 0.107439]"
OC1COCC1[NH2+]Cc1cc(F)ccc1Br,"[-0.640451, 0.198388, -0.004062, -0.334674, 0.010323, 0.058538, -0.218895, -0.060694, 0.058493, -0.260397, 0.303723, -0.163329, -0.206719, -0.102654, 0.036634, -0.105987, 0.448923, 0.082647, 0.074566, 0.074566, 0.083668, 0.083668, 0.124983, 0.350395, 0.350395, 0.136769, 0.136769, 0.179364, 0.164659, 0.140392]"
s1c2c(c(C(=O)OCC)c1NC(=O)C)C1CCN2CC1,"[0.018654, 0.038409, 0.001833, -0.253493, 0.611144, -0.611146, -0.256429, 0.119163, -0.362512, 0.185501, -0.390085, 0.686368, -0.672016, -0.498513, 0.007989, -0.173672, -0.025828, -0.283641, -0.024226, -0.177389, 0.070658, 0.066771, 0.118177, 0.118812, 0.120513, 0.339242, 0.164133, 0.171464, 0.173094, 0.074593, 0.081712, 0.082968, 0.076015, 0.080113, 0.075799, 0.078626, 0.082399, 0.084801]"
CCOC(=O)c1c(S(C)(=O)=O)nn2c(C)cc(C)nc12,"[-0.364879, 0.121681, -0.288531, 0.631439, -0.629186, -0.26854, 0.00986, 1.221687, -0.556839, -0.666863, -0.666863, -0.272003, 0.089331, 0.310166, -0.41738, -0.323453, 0.392619, -0.418756, -0.441821, 0.296308, 0.118508, 0.118508, 0.118508, 0.072169, 0.072169, 0.220727, 0.220727, 0.220727, 0.157064, 0.157064, 0.157064, 0.173179, 0.145203, 0.145203, 0.145203]"
O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](CN=[N+]=[N-])C1,"[-0.639746, 0.479157, -0.169129, 0.036518, -0.355125, 0.023749, -0.355156, -0.037752, 0.063975, -0.14118, -0.091037, -0.107916, -0.093627, -0.148267, -0.052698, -0.001691, -0.321892, 0.403418, -0.278322, -0.274039, 0.08258, 0.06819, 0.116676, 0.107219, 0.110088, 0.068568, 0.077941, 0.110754, 0.111351, 0.119676, 0.110047, 0.107573, 0.105061, 0.108387, 0.114717, 0.102432, 0.096148, 0.08279, 0.130728, 0.129834]"
CCC(CO)N(CC(C)C(=O)[O-])S(C)(=O)=O,"[-0.325233, -0.129921, 0.105578, 0.057806, -0.584455, -0.353238, -0.027313, -0.092451, -0.335014, 0.714377, -0.822057, -0.858576, 1.284103, -0.550661, -0.685563, -0.685563, 0.102731, 0.102731, 0.102731, 0.077337, 0.077337, 0.075392, 0.055512, 0.055512, 0.443201, 0.082309, 0.082309, 0.080206, 0.111198, 0.111198, 0.111198, 0.20576, 0.20576, 0.20576]"
Cc1sc(NC(=O)c2ccccc2)c(C[NH2+]C(C)C)c1C,"[-0.350292, 0.018015, -0.017054, 0.100734, -0.38355, 0.585987, -0.659184, -0.056409, -0.115474, -0.087981, -0.082076, -0.087981, -0.115474, -0.124529, -0.029178, -0.239737, 0.24173, -0.401701, -0.401701, 0.037309, -0.354552, 0.127378, 0.127378, 0.127378, 0.365228, 0.12423, 0.11515, 0.113019, 0.11515, 0.12423, 0.12778, 0.12778, 0.344716, 0.344716, 0.089452, 0.129273, 0.129273, 0.129273, 0.129273, 0.129273, 0.129273, 0.124625, 0.124625, 0.124625]"
Cc1ccc(-c2nc(CC(=O)n3ncc(C#N)c3N)cs2)cc1,"[-0.378837, 0.170505, -0.160695, -0.118437, 0.008621, 0.176617, -0.470083, 0.251191, -0.334984, 0.581887, -0.520969, -0.054487, -0.360134, 0.047949, -0.236385, 0.374793, -0.587675, 0.393955, -0.610216, -0.273477, 0.070045, -0.114031, -0.155888, 0.121494, 0.121494, 0.121494, 0.118812, 0.115648, 0.160798, 0.160798, 0.165645, 0.392398, 0.392398, 0.195298, 0.115648, 0.118812]"
Cc1ccccc1-n1nc(C(C)(C)N)c(=O)cc1C,"[-0.373599, 0.10651, -0.150517, -0.084567, -0.093041, -0.15509, 0.053244, 0.081855, -0.226723, 0.041318, 0.357719, -0.411228, -0.411228, -0.804157, 0.395268, -0.635068, -0.346271, 0.2719, -0.413123, 0.126566, 0.126566, 0.126566, 0.119154, 0.113506, 0.11567, 0.134647, 0.117686, 0.117686, 0.117686, 0.117686, 0.117686, 0.117686, 0.305963, 0.305963, 0.164791, 0.150429, 0.150429, 0.150429]"
N#Cc1cc(Cl)c(N2CCc3ccccc3C2)cc1C#N,"[-0.456571, 0.307135, 0.038766, -0.145327, 0.097441, -0.052616, 0.141431, -0.222105, -0.028474, -0.184169, 0.061507, -0.156885, -0.111112, -0.110437, -0.151784, 0.033288, -0.064119, -0.148668, 0.033042, 0.305129, -0.462312, 0.18551, 0.04884, 0.088327, 0.090286, 0.099049, 0.111608, 0.105982, 0.106311, 0.114571, 0.092136, 0.058824, 0.175397]"
S1(=O)(=O)N(C)c2c(scc2)/C(=N\Nc2ccc(F)cc2)C1,"[1.23488, -0.634433, -0.634433, -0.242576, -0.194677, 0.179074, -0.212256, 0.070048, -0.148418, -0.201234, 0.197756, -0.238798, -0.202048, 0.176291, -0.164976, -0.216846, 0.271792, -0.178675, -0.216846, -0.164976, -0.400294, 0.124111, 0.124111, 0.124111, 0.175326, 0.154165, 0.256903, 0.123931, 0.146828, 0.146828, 0.123931, 0.210699, 0.210699]"
CC(C)C(O)(C(=O)OCC1=CC[NH+](C)CC1)c1ccccc1,"[-0.356284, 0.062818, -0.356284, 0.146443, -0.586978, 0.543123, -0.561901, -0.278459, 0.034716, 0.050561, -0.193976, -0.019344, 0.033056, -0.245627, -0.029818, -0.187793, 0.015571, -0.130373, -0.094867, -0.104746, -0.094867, -0.130373, 0.10702, 0.10702, 0.10702, 0.062151, 0.10702, 0.10702, 0.10702, 0.434852, 0.097929, 0.097929, 0.117768, 0.12473, 0.12473, 0.342013, 0.142546, 0.142546, 0.142546, 0.115478, 0.115478, 0.114021, 0.114021, 0.11429, 0.108954, 0.108056, 0.108954, 0.11429]"
COc1cc(C)c(C(O)Cn2cc(N)cn2)c(OC)c1,"[-0.127553, -0.245017, 0.297182, -0.347189, 0.175777, -0.375418, -0.195385, 0.228496, -0.614996, -0.124087, 0.212137, -0.224188, 0.193079, -0.733898, -0.142311, -0.455368, 0.254065, -0.212822, -0.126719, -0.385412, 0.106534, 0.106534, 0.106534, 0.127841, 0.12012, 0.12012, 0.12012, 0.038556, 0.428208, 0.107099, 0.107099, 0.150865, 0.35202, 0.35202, 0.143215, 0.105891, 0.105891, 0.105891, 0.145071]"
Cc1ccc2c(C)nc(N=C(N)NC(=O)Cc3ccccc3)nc2c1,"[-0.377287, 0.195698, -0.17084, -0.096412, -0.108302, 0.360896, -0.420135, -0.484965, 0.587858, -0.744447, 0.669727, -0.640459, -0.482957, 0.633979, -0.567273, -0.33272, 0.116741, -0.162417, -0.097708, -0.11235, -0.097487, -0.160327, -0.630208, 0.272253, -0.253464, 0.124781, 0.124781, 0.124781, 0.120203, 0.115225, 0.142456, 0.142456, 0.142456, 0.358264, 0.358264, 0.374156, 0.151116, 0.151116, 0.112896, 0.108194, 0.107516, 0.108194, 0.112896, 0.122854]"
COc1ccc(-n2c(=O)c3ccccc3n(C(C)C(N)=O)c2=O)cc1,"[-0.133807, -0.240434, 0.266243, -0.217193, -0.135297, 0.146696, -0.257544, 0.540949, -0.605224, -0.158462, -0.059392, -0.1222, -0.033658, -0.185995, 0.206661, -0.207131, 0.040144, -0.378559, 0.597668, -0.664792, -0.700727, 0.61691, -0.625048, -0.135297, -0.217193, 0.107939, 0.107939, 0.107939, 0.136822, 0.137882, 0.117833, 0.122203, 0.125221, 0.125266, 0.12708, 0.132353, 0.132353, 0.132353, 0.387398, 0.387398, 0.137882, 0.136822]"
COc1ccc(C)c2c(C3(C[NH3+])CC3)c(C)n(C)c12,"[-0.134815, -0.207148, 0.175707, -0.281253, -0.193416, 0.092642, -0.360923, -0.085059, -0.167298, 0.112652, -0.008519, -0.44063, -0.27655, -0.264936, 0.150573, -0.391846, 0.002212, -0.21479, -0.011616, 0.110545, 0.099759, 0.099966, 0.121487, 0.109085, 0.112977, 0.113426, 0.111783, 0.097482, 0.098344, 0.400808, 0.400143, 0.394354, 0.123588, 0.125871, 0.124891, 0.125767, 0.129762, 0.138618, 0.128739, 0.106881, 0.110617, 0.120119]"
Cc1[nH]c2cc(C3C=CCN3C(=O)C(C)(C)C)nn2c(=O)c1C,"[-0.411868, 0.309314, -0.329736, 0.310502, -0.388266, 0.197123, 0.088287, -0.163155, -0.115239, -0.025696, -0.177504, 0.479965, -0.653719, 0.164552, -0.378118, -0.378118, -0.378118, -0.457837, 0.002701, 0.475967, -0.650132, -0.166682, -0.322712, 0.150337, 0.150337, 0.150337, 0.390018, 0.179104, 0.085675, 0.144384, 0.139694, 0.093503, 0.093503, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.118295, 0.118295, 0.118295]"
CNC(=O)Nc1nc(OC)nc(OC)c1SC,"[-0.149439, -0.40371, 0.715489, -0.71335, -0.461582, 0.460575, -0.610299, 0.59839, -0.259345, -0.117441, -0.565833, 0.452347, -0.215071, -0.123856, -0.295567, -0.055649, -0.350678, 0.101076, 0.101076, 0.101076, 0.361095, 0.329336, 0.11235, 0.11235, 0.11235, 0.113036, 0.113036, 0.113036, 0.141735, 0.141735, 0.141735]"
Clc1c([C@H]([N@@H+]2C/C(=C\C([O-])=O)[C@@H](S)CC2)C([O-])=O)cccc1,"[-0.083965, 0.096797, -0.008814, -0.078155, -0.017659, -0.086318, 0.091729, -0.301771, 0.74353, -0.827902, -0.80011, 0.027212, -0.331163, -0.186755, -0.043903, 0.66265, -0.781552, -0.74597, -0.114384, -0.096562, -0.07023, -0.153596, 0.154639, 0.283416, 0.111339, 0.149079, 0.14427, 0.112267, 0.192786, 0.099028, 0.119746, 0.131181, 0.104759, 0.129423, 0.116427, 0.121228, 0.137305]"
BrCC12[NH2+]C(c3c1cccc3)Cc1c2cccc1,"[-0.112756, -0.18098, 0.215433, -0.275721, 0.138284, 0.005382, -0.029051, -0.119228, -0.090958, -0.09112, -0.134673, -0.230551, 0.073205, -0.043301, -0.12546, -0.095361, -0.091203, -0.144784, 0.168513, 0.158911, 0.374709, 0.375026, 0.115064, 0.100747, 0.114673, 0.112909, 0.128283, 0.123125, 0.120028, 0.099055, 0.112803, 0.110763, 0.118234]"
Nc1c(Br)cc(Br)c(F)c1C(=O)[O-],"[-0.629176, 0.287939, -0.028673, -0.110488, -0.140256, -0.054462, -0.112166, 0.263966, -0.136222, -0.294807, 0.721181, -0.795298, -0.816555, 0.35141, 0.34267, 0.150938]"
COc1cccc2c(=O)c3c(oc12)CCC(OC)C3,"[-0.131704, -0.219944, 0.169793, -0.207189, -0.072523, -0.118975, -0.125097, 0.428781, -0.612455, -0.161208, 0.282654, -0.181708, 0.141533, -0.210164, -0.188293, 0.197843, -0.334145, -0.131403, -0.200304, 0.108353, 0.117278, 0.1078, 0.140514, 0.119247, 0.110262, 0.120573, 0.124913, 0.0955, 0.095865, 0.049066, 0.089726, 0.105933, 0.087083, 0.099333, 0.103062]"
CCC[NH+]=C(N)N1CCN(c2ccc(F)cc2)CC1,"[-0.324354, -0.101422, 0.025782, -0.41227, 0.558812, -0.667735, -0.212713, -0.045551, -0.044455, -0.200468, 0.158402, -0.177032, -0.220591, 0.264459, -0.180567, -0.220591, -0.177032, -0.044455, -0.045551, 0.103266, 0.103266, 0.103266, 0.079195, 0.079195, 0.074306, 0.074306, 0.364934, 0.406034, 0.406034, 0.097834, 0.097834, 0.086805, 0.086805, 0.122457, 0.14503, 0.14503, 0.122457, 0.086805, 0.086805, 0.097834, 0.097834]"
Cc1cc(C2CC[NH+](C)CC2[NH3+])c(Br)s1,"[-0.359802, 0.113476, -0.247375, 0.018441, -0.066584, -0.178027, -0.04524, 0.047847, -0.24607, -0.114625, 0.143039, -0.458115, -0.065393, -0.038052, 0.02119, 0.132033, 0.132033, 0.132033, 0.15365, 0.118251, 0.103452, 0.103452, 0.124587, 0.124587, 0.339828, 0.145598, 0.145598, 0.145598, 0.145969, 0.145969, 0.090192, 0.397488, 0.397488, 0.397488]"
N#CC(Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl,"[-0.556422, 0.360461, -0.042897, -0.191112, 0.064797, -0.274872, 0.305939, -0.712404, -0.225494, -0.144216, 0.053259, -0.142351, 0.035194, -0.272221, 0.309909, -0.715674, -0.214655, -0.141027, 0.054019, -0.124757, 0.140578, 0.10476, 0.097399, 0.137991, 0.354978, 0.353681, 0.133126, 0.126177, 0.138637, 0.366857, 0.35691, 0.132893, 0.130535]"
Cc1c(C[NH3+])cc2c(C3CC3)c(C(=O)[O-])oc2c1C,"[-0.375855, 0.06013, -0.024802, 0.00855, -0.44093, -0.180838, -0.047314, -0.014631, -0.012818, -0.229916, -0.229916, -0.002086, 0.664899, -0.793066, -0.818508, -0.206679, 0.145749, 0.016927, -0.351056, 0.125592, 0.125592, 0.125592, 0.11017, 0.11017, 0.394208, 0.394208, 0.394208, 0.131598, 0.087358, 0.1162, 0.1162, 0.1162, 0.1162, 0.122887, 0.122887, 0.122887]"
S1/C(=C\c2occc2)C(=O)N(c2cc3c(cc2)OCO3)C1=N,"[-0.049753, -0.101033, -0.148012, 0.203012, -0.151271, 0.060334, -0.19745, -0.204863, 0.518244, -0.587276, -0.213089, 0.178702, -0.273137, 0.171271, 0.160395, -0.186616, -0.183863, -0.272455, 0.219294, -0.270898, 0.395146, -0.713895, 0.154918, 0.139949, 0.155871, 0.171863, 0.167301, 0.149125, 0.13335, 0.091844, 0.092948, 0.390046]"
COc1cc(Br)cnc1C(OC)OC,"[-0.130218, -0.194176, 0.211313, -0.225387, 0.101131, -0.10376, 0.013537, -0.35788, 0.037525, 0.287748, -0.343893, -0.120443, -0.343893, -0.120443, 0.113375, 0.113375, 0.113375, 0.165413, 0.11378, 0.050438, 0.103181, 0.103181, 0.103181, 0.103181, 0.103181, 0.103181]"
CN1C(=O)C=C(C(F)(F)F)N(C)c2ccccc21,"[-0.21588, -0.112053, 0.561209, -0.660212, -0.296168, 0.013097, 0.735763, -0.240184, -0.240184, -0.240184, -0.124262, -0.234025, 0.095551, -0.173013, -0.087654, -0.098208, -0.165779, 0.087993, 0.123307, 0.123307, 0.123307, 0.176498, 0.117099, 0.117099, 0.117099, 0.133035, 0.115336, 0.115336, 0.13277]"
C[NH+]1CC[NH+](CC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1,"[-0.255898, 0.043007, -0.078466, -0.077412, 0.014467, -0.208848, 0.452943, -0.481099, 0.040195, -0.204966, 0.04674, -0.215803, 0.199144, -0.390722, -0.233889, 0.199144, -0.390722, -0.215803, -0.226495, -0.226495, -0.077412, -0.078466, 0.147615, 0.147615, 0.147615, 0.345367, 0.147503, 0.147503, 0.146387, 0.146387, 0.343806, 0.172588, 0.172588, 0.079183, 0.079183, 0.05123, 0.079719, 0.079719, 0.107995, 0.107995, 0.107995, 0.082573, 0.082573, 0.107995, 0.107995, 0.107995, 0.079719, 0.079719, 0.09313, 0.09313, 0.09313, 0.09313, 0.146387, 0.146387, 0.147503, 0.147503]"
CC[NH+]1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,"[-0.356882, -0.006802, 0.004006, -0.042703, -0.133249, -0.173345, 0.077498, -0.032324, -0.389922, 0.588403, -0.643282, -0.244161, 0.265783, -0.471376, 0.013172, -0.08861, -0.173868, 0.034259, -0.098934, 0.198028, -0.263869, -0.125746, 0.122953, 0.122953, 0.122953, 0.109268, 0.109268, 0.324093, 0.112976, 0.112976, 0.089868, 0.089868, 0.098226, 0.098226, 0.122687, 0.09031, 0.09031, 0.341814, 0.438122, 0.167073, 0.099994, 0.099994, 0.099994]"
CCn1c(S(=O)(=O)CCC(=O)[O-])nc2c(=O)n(C)c(=O)n(C)c12,"[-0.358839, 0.010502, -0.02061, 0.081581, 1.11427, -0.629045, -0.629045, -0.285613, -0.252762, 0.757348, -0.851024, -0.802923, -0.377595, -0.082383, 0.506686, -0.612828, -0.173437, -0.20284, 0.596015, -0.629857, -0.104667, -0.225309, 0.21508, 0.122331, 0.122331, 0.122331, 0.104369, 0.104369, 0.163891, 0.163891, 0.128171, 0.128171, 0.126809, 0.126809, 0.126809, 0.139003, 0.139003, 0.139003]"
Cn1ccnc(Oc2ccccc2Br)c1=O,"[-0.227565, 0.016806, -0.048408, -0.006385, -0.39219, 0.284798, -0.253097, 0.207719, -0.183636, -0.073569, -0.088606, -0.121659, 0.004048, -0.087381, 0.393255, -0.640962, 0.134613, 0.134613, 0.134613, 0.156704, 0.124148, 0.157224, 0.117164, 0.122016, 0.135737]"
CC(=O)OCC1CCC(C2C(=O)OC(C)(C)OC2=O)=N1,"[-0.513385, 0.727616, -0.643749, -0.295715, 0.019406, 0.132917, -0.17088, -0.218253, 0.334448, -0.38511, 0.667393, -0.558641, -0.351592, 0.5737, -0.479519, -0.479519, -0.351592, 0.667393, -0.558641, -0.461793, 0.169119, 0.169119, 0.169119, 0.083826, 0.083826, 0.074158, 0.093372, 0.093372, 0.114871, 0.114871, 0.234097, 0.157627, 0.157627, 0.157627, 0.157627, 0.157627, 0.157627]"
S(Sc1nc(-c2cnccc2)n[nH]1)c1c(C(=O)OC)cccc1,"[-0.045671, -0.049708, 0.265644, -0.498316, 0.301109, -0.022445, 0.087035, -0.415732, 0.11032, -0.135242, -0.049863, -0.332535, -0.115812, 0.032702, -0.084527, 0.602958, -0.590608, -0.247618, -0.126563, -0.105799, -0.074905, -0.076112, -0.113705, 0.093327, 0.095907, 0.132173, 0.122126, 0.387184, 0.116236, 0.11172, 0.123855, 0.138306, 0.12162, 0.121905, 0.121031]"
O=C(Nc1onc2c1CCCC2)C1(c2cc(-c3ccco3)on2)CC1,"[-0.59844, 0.58084, -0.418309, 0.339548, -0.11067, -0.402691, 0.217163, -0.161918, -0.116191, -0.125899, -0.117561, -0.177033, -0.041179, 0.20169, -0.315258, 0.179344, 0.119662, -0.195706, -0.199325, 0.049344, -0.148673, -0.060706, -0.316111, -0.221039, -0.221039, 0.364971, 0.089352, 0.089352, 0.077953, 0.077953, 0.079273, 0.079273, 0.106896, 0.106896, 0.186793, 0.165405, 0.157482, 0.137653, 0.135226, 0.135226, 0.135226, 0.135226]"
N#CC(C(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccn1,"[-0.484876, 0.342513, -0.2146, 0.448378, -0.417239, 0.12325, -0.46552, 0.472941, -0.111944, -0.013724, -0.135984, -0.135984, -0.013724, -0.469729, 0.11857, -0.026967, -0.073276, 0.245033, -0.178066, -0.012017, -0.140775, 0.114264, -0.428321, 0.224735, 0.070914, 0.070914, 0.084277, 0.084277, 0.084277, 0.084277, 0.070914, 0.070914, 0.130149, 0.125793, 0.125641, 0.132915, 0.097799]"
Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1,"[-0.414852, 0.294177, -0.289914, -0.219049, 0.16182, 0.027329, -0.234315, 0.112537, 0.182111, -0.497018, 0.438087, -0.446944, -0.103452, -0.002122, 0.148028, -0.391007, -0.284321, -0.2834, 0.145949, -0.390167, 0.490136, -0.536666, -0.180722, -0.207486, 0.134447, 0.143413, 0.138476, 0.159366, 0.145847, 0.180836, 0.160349, 0.161531, 0.16159, 0.127781, 0.14965, 0.125317, 0.143698, 0.146305, 0.12541, 0.149827, 0.127421]"
CC(C)CCn1nc2c(c(C#N)c1=O)CC(C)CC2,"[-0.364446, 0.130815, -0.364446, -0.186228, -0.056023, 0.086128, -0.253751, 0.167045, 0.113658, -0.143001, 0.341795, -0.474168, 0.452085, -0.641223, -0.215522, 0.089366, -0.366568, -0.1596, -0.190557, 0.104396, 0.104396, 0.104396, 0.045264, 0.104396, 0.104396, 0.104396, 0.084552, 0.084552, 0.098804, 0.098804, 0.117939, 0.117939, 0.055933, 0.108056, 0.108056, 0.108056, 0.086853, 0.086853, 0.103303, 0.103303]"
C[NH2+]C(COC1CCC1)c1ccc(OC)c(OC)c1,"[-0.207061, -0.163325, 0.072114, -0.001896, -0.334488, 0.214343, -0.211599, -0.121593, -0.211599, 0.018806, -0.138042, -0.21651, 0.154358, -0.190327, -0.135958, 0.152543, -0.247256, -0.134351, -0.243569, 0.137033, 0.137033, 0.137033, 0.357418, 0.357418, 0.106619, 0.075715, 0.075715, 0.034064, 0.089024, 0.089024, 0.073997, 0.073997, 0.089024, 0.089024, 0.125482, 0.134276, 0.103621, 0.103621, 0.103621, 0.103621, 0.103621, 0.103621, 0.141791]"
CC(C)(O)c1nc2cc(Br)cnc2[nH]1,"[-0.433293, 0.375052, -0.433293, -0.644019, 0.322171, -0.55187, 0.132208, -0.154833, 0.048657, -0.12582, 0.048147, -0.428738, 0.295459, -0.355992, 0.130368, 0.130368, 0.130368, 0.130368, 0.130368, 0.130368, 0.455017, 0.16177, 0.110755, 0.39641]"
c1ccc(COCC2C[NH+](Cc3ccccc3)CC[NH2+]2)cc1,"[-0.11068, -0.094773, -0.149456, 0.05444, 0.017594, -0.296489, -0.001569, 0.097034, -0.112067, 0.001242, -0.106281, 0.061902, -0.151153, -0.0923, -0.099196, -0.0923, -0.151153, -0.080113, -0.034362, -0.222517, -0.149456, -0.094773, 0.10857, 0.107347, 0.112074, 0.077645, 0.077645, 0.082766, 0.082766, 0.12543, 0.147936, 0.147936, 0.328391, 0.141737, 0.141737, 0.130012, 0.110346, 0.10857, 0.110346, 0.130012, 0.138389, 0.138389, 0.142092, 0.142092, 0.377387, 0.377387, 0.112074, 0.107347]"
COc1cc(OC)c(C2=CCN(c3ncccn3)CC2)c(OC)c1,"[-0.124396, -0.243158, 0.314253, -0.417189, 0.263562, -0.213193, -0.123796, -0.220113, 0.101816, -0.209889, -0.004169, -0.222421, 0.49598, -0.492449, 0.171221, -0.242762, 0.171221, -0.492449, -0.009671, -0.195822, 0.263562, -0.213193, -0.123796, -0.417189, 0.107091, 0.107091, 0.107091, 0.139606, 0.104046, 0.104046, 0.104046, 0.117574, 0.080941, 0.080941, 0.099661, 0.13948, 0.099661, 0.0745, 0.0745, 0.096009, 0.096009, 0.104046, 0.104046, 0.104046, 0.139606]"
CCC(CC)(C(=O)Nc1nccn(C)c1=O)c1ccccc1,"[-0.321095, -0.11864, -0.031092, -0.11864, -0.321095, 0.564995, -0.608384, -0.407954, 0.283759, -0.373069, -0.01965, -0.056231, 0.039497, -0.234595, 0.387879, -0.62916, 0.069186, -0.144919, -0.100082, -0.110306, -0.100082, -0.144919, 0.105169, 0.105169, 0.105169, 0.083562, 0.083562, 0.083562, 0.083562, 0.105169, 0.105169, 0.105169, 0.306146, 0.117168, 0.15539, 0.133357, 0.133357, 0.133357, 0.114292, 0.107615, 0.106747, 0.107615, 0.114292]"
COc1cc(OC)c2c(c1OC)C([NH3+])CC2CC(=O)[O-],"[-0.124273, -0.203852, 0.180601, -0.36466, 0.234531, -0.205451, -0.131983, -0.099323, -0.103215, 0.063367, -0.243591, -0.13221, 0.204025, -0.471377, -0.224643, 0.054278, -0.323143, 0.752954, -0.827599, -0.867716, 0.108364, 0.108364, 0.108364, 0.14221, 0.107221, 0.107221, 0.107221, 0.09801, 0.09801, 0.09801, 0.084417, 0.390659, 0.390659, 0.390659, 0.107192, 0.107192, 0.057943, 0.110782, 0.110782]"
S(=O)(=O)(N(C(C)C)C[C@@](O)(c1ccccc1)C)c1ccc(O)cc1,"[1.144114, -0.639822, -0.639822, -0.323424, 0.228633, -0.393051, -0.393051, -0.11985, 0.337255, -0.596949, 0.0177, -0.137248, -0.099556, -0.110466, -0.099556, -0.137248, -0.43651, -0.164165, -0.04798, -0.228996, 0.369393, -0.539105, -0.228996, -0.04798, 0.050675, 0.122815, 0.122815, 0.122815, 0.122815, 0.122815, 0.122815, 0.099186, 0.099186, 0.352311, 0.110344, 0.106809, 0.103822, 0.106809, 0.110344, 0.124332, 0.124332, 0.124332, 0.126502, 0.157508, 0.469284, 0.157508, 0.126502]"
Cc1ccc(S(=O)(=O)C(C#N)C(=O)Nc2ccccc2)cc1,"[-0.390307, 0.205625, -0.149632, -0.065277, -0.140376, 1.074146, -0.5849, -0.5849, -0.330896, 0.359348, -0.461876, 0.595039, -0.585568, -0.406498, 0.239312, -0.193936, -0.082614, -0.117988, -0.082614, -0.193936, -0.065277, -0.149632, 0.131482, 0.131482, 0.131482, 0.133909, 0.13386, 0.24769, 0.343485, 0.131352, 0.110225, 0.108442, 0.110225, 0.131352, 0.13386, 0.133909]"
O=C(OCc1ccccc1)N1[C@@H]2[C@@H](N(C(=O)C)C(=O)[C@H]2C)CC1,"[-0.683215, 0.682384, -0.312099, 0.039718, 0.066615, -0.152387, -0.09447, -0.105099, -0.098044, -0.141866, -0.228632, 0.061868, 0.095107, -0.275321, 0.665579, -0.622459, -0.502607, 0.565854, -0.592422, -0.097659, -0.337978, -0.209072, -0.004761, 0.085657, 0.082192, 0.113025, 0.107177, 0.107458, 0.108589, 0.116617, 0.089316, 0.089233, 0.17552, 0.173562, 0.163822, 0.121624, 0.12184, 0.120014, 0.1157, 0.107068, 0.111972, 0.074121, 0.09646]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)C2CCC(C)O2)c(C)c1,"[-0.384386, 0.222334, -0.232833, 0.204194, -0.389959, -0.275367, 1.187651, -0.613423, -0.613423, -0.30266, -0.222243, 0.513268, -0.599418, 0.089365, -0.174359, -0.184866, 0.270607, -0.408508, -0.372299, 0.204194, -0.389959, -0.232833, 0.130598, 0.130598, 0.130598, 0.134154, 0.130773, 0.130773, 0.130773, 0.131477, 0.131477, 0.131477, 0.093508, 0.09754, 0.09754, 0.096645, 0.096645, 0.023499, 0.120126, 0.120126, 0.120126, 0.130773, 0.130773, 0.130773, 0.134154]"
CC(Oc1ccc(Cl)cc1Cl)C1[NH2+]CCC1C(=O)[O-],"[-0.397609, 0.180583, -0.308956, 0.188916, -0.160609, -0.147649, 0.157444, -0.133186, -0.211916, 0.058088, -0.073174, 0.070201, -0.206153, 0.006159, -0.150038, -0.161949, 0.711495, -0.799919, -0.838212, 0.131339, 0.131339, 0.131339, 0.059181, 0.154348, 0.144284, 0.164415, 0.096884, 0.344844, 0.344844, 0.101533, 0.101533, 0.102257, 0.102257, 0.106088]"
[O-][N+](=O)c1c(N(C2CCCCC2)C)ccc(C(=O)N2CCOCC2)c1,"[-0.379503, 0.607086, -0.411819, -0.012509, 0.153121, -0.221835, 0.122734, -0.175853, -0.114693, -0.126602, -0.114693, -0.175853, -0.22754, -0.148693, -0.08275, -0.033089, 0.503562, -0.679634, -0.128262, -0.071817, 0.049121, -0.357752, 0.049121, -0.071817, -0.145153, 0.03293, 0.076148, 0.076148, 0.067134, 0.067134, 0.065634, 0.065634, 0.067134, 0.067134, 0.076148, 0.076148, 0.100483, 0.100483, 0.100483, 0.147017, 0.137157, 0.099742, 0.099742, 0.077161, 0.077161, 0.077161, 0.077161, 0.099742, 0.099742, 0.164558]"
CCC(C)c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1,"[-0.325877, -0.094145, -0.024718, -0.348418, 0.385208, -0.379476, -0.377536, 0.351157, 0.037925, 0.04541, -0.161348, -0.189754, 0.152662, 0.165851, -0.248058, -0.278003, 0.231404, -0.28109, -0.216701, 0.080566, -0.370761, 0.080566, -0.216701, -0.221516, 0.104814, 0.104814, 0.104814, 0.076431, 0.076431, 0.102741, 0.116599, 0.116599, 0.116599, 0.12048, 0.145273, 0.147423, 0.086654, 0.086654, 0.110456, 0.110456, 0.063801, 0.063801, 0.063801, 0.063801, 0.110456, 0.110456]"
CN(C)c1cc(C(F)(F)F)nn2c(C#N)nnc12,"[-0.246497, 0.085091, -0.246497, 0.159404, -0.266798, 0.050199, 0.743473, -0.23896, -0.23896, -0.23896, -0.302476, 0.150928, 0.158048, 0.267086, -0.409057, -0.267734, -0.257565, 0.164815, 0.127142, 0.127142, 0.127142, 0.127142, 0.127142, 0.127142, 0.171605]"
CCOC(=O)C([NH2+]C)c1c(F)ccc2cccnc12,"[-0.360954, 0.12416, -0.265045, 0.575645, -0.568976, -0.016744, -0.156347, -0.198864, -0.170197, 0.275158, -0.133966, -0.209935, -0.076278, 0.017104, -0.072126, -0.154237, 0.128437, -0.394255, 0.187735, 0.120582, 0.120582, 0.120582, 0.077151, 0.077151, 0.148335, 0.365196, 0.365196, 0.138042, 0.138042, 0.138042, 0.162106, 0.132684, 0.134727, 0.133153, 0.098111]"
Clc1cc(/C=N/C2CCN(C(=O)OCC)CC2)c(O)cc1,"[-0.157191, 0.124422, -0.178839, -0.064933, 0.146497, -0.407475, 0.154395, -0.205863, -0.008053, -0.22875, 0.683384, -0.713075, -0.314947, 0.132232, -0.363527, -0.008053, -0.205863, 0.299523, -0.540729, -0.229067, -0.125198, 0.128718, 0.078398, 0.063223, 0.094471, 0.094471, 0.079942, 0.079942, 0.066951, 0.066951, 0.117929, 0.117929, 0.117929, 0.079942, 0.079942, 0.094471, 0.094471, 0.467448, 0.153956, 0.134024]"
COc1ccc(-c2cncc3cnc(C(=O)[O-])n23)cc1,"[-0.127348, -0.252441, 0.270144, -0.223114, -0.083428, -0.012404, 0.119273, -0.04185, -0.402283, 0.071307, 0.065834, -0.049951, -0.491376, 0.142864, 0.662066, -0.769882, -0.76357, -0.018257, -0.083428, -0.223114, 0.106447, 0.106447, 0.106447, 0.134448, 0.115711, 0.121376, 0.124875, 0.145048, 0.115711, 0.134448]"
C[C@@H](CNS(C)(=O)=O)O[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.411358, 0.239305, -0.01697, -0.567219, 1.339879, -0.569156, -0.697423, -0.697423, -0.404786, 0.31488, -0.253584, 0.051332, -0.194576, 0.051332, -0.194576, 0.051332, -0.194576, -0.253584, -0.253584, 0.119617, 0.119617, 0.119617, 0.041568, 0.074568, 0.074568, 0.373209, 0.212958, 0.212958, 0.212958, 0.08657, 0.08657, 0.047134, 0.073049, 0.073049, 0.047134, 0.073049, 0.073049, 0.047134, 0.073049, 0.073049, 0.08657, 0.08657, 0.08657, 0.08657]"
CSc1c(N)c[nH]c1-c1ccccc1Br,"[-0.344446, -0.106589, -0.197693, 0.174469, -0.726019, -0.21278, -0.2421, 0.106493, 0.003888, -0.125765, -0.095968, -0.080018, -0.14542, 0.07867, -0.132728, 0.133789, 0.133789, 0.133789, 0.337085, 0.337085, 0.136484, 0.357173, 0.116743, 0.11455, 0.117634, 0.127884]"
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,"[-0.667912, 0.349175, -0.173789, 0.302793, -0.134907, -0.32285, 0.274407, -0.024653, -0.049006, -0.13491, 0.112542, -0.408323, 0.094506, -0.367681, -0.230837, -0.111935, -0.120793, -0.111935, -0.230837, 0.437864, 0.136162, 0.136162, 0.127684, 0.137566, 0.098454, 0.097037, 0.092016, 0.092016, 0.072038, 0.072038, 0.0649, 0.0649, 0.072038, 0.072038, 0.092016, 0.092016]"
CCOC(=O)C1(CC)C(=O)OC(C(=O)NC2CCCCC2)C1C,"[-0.372738, 0.121695, -0.265733, 0.604617, -0.589729, -0.156403, -0.099903, -0.331453, 0.614573, -0.574063, -0.291208, 0.03598, 0.534355, -0.671797, -0.412904, 0.177799, -0.185163, -0.120775, -0.127689, -0.120775, -0.185163, 0.003444, -0.354555, 0.121842, 0.121842, 0.121842, 0.079098, 0.079098, 0.09824, 0.09824, 0.111038, 0.111038, 0.111038, 0.119498, 0.347408, 0.05547, 0.081967, 0.081967, 0.069614, 0.069614, 0.067447, 0.067447, 0.069614, 0.069614, 0.081967, 0.081967, 0.084174, 0.122167, 0.122167, 0.122167]"
O=C1N2C=C(/C=C/C(=O)N)CC2C(O)Nc2c(O)c(C)ccc21,"[-0.663812, 0.526208, -0.139415, -0.017109, 0.034219, -0.038866, -0.287781, 0.646667, -0.765687, -0.694276, -0.206341, 0.052666, 0.341635, -0.651143, -0.500472, 0.115576, 0.162609, -0.515388, 0.053492, -0.368081, -0.169633, -0.125799, -0.154787, 0.142544, 0.113446, 0.149096, 0.394395, 0.38371, 0.112744, 0.109267, 0.089358, 0.040728, 0.454409, 0.316873, 0.450354, 0.122586, 0.126966, 0.129441, 0.116653, 0.112947]"
CCOC(CC)C(=O)OCc1cc(Cl)c2c(c1)OCO2,"[-0.366163, 0.119038, -0.356677, 0.046168, -0.129623, -0.322794, 0.595399, -0.606824, -0.258288, 0.032002, 0.086093, -0.224178, 0.060384, -0.101379, 0.083259, 0.185579, -0.262544, -0.26923, 0.222467, -0.259039, 0.115611, 0.115611, 0.115611, 0.057121, 0.057121, 0.092645, 0.090302, 0.090302, 0.105156, 0.105156, 0.105156, 0.095215, 0.095215, 0.139289, 0.154302, 0.09627, 0.09627]"
COc1ccc(S(N)(=O)=O)cc1I,"[-0.124052, -0.213559, 0.262891, -0.210112, -0.043761, -0.156147, 1.28397, -0.833632, -0.671693, -0.66955, -0.093905, -0.049228, -0.058628, 0.110837, 0.109998, 0.119091, 0.155718, 0.136485, 0.402074, 0.401292, 0.141912]"
C[NH+](C)Cn1c(C(O)c2ccncc2)cc2ccccc12,"[-0.252515, 0.051997, -0.252515, 0.024813, -0.089689, 0.068588, 0.15185, -0.579287, 0.090427, -0.189227, 0.115322, -0.440128, 0.115322, -0.189227, -0.290327, 0.029563, -0.13275, -0.134185, -0.097789, -0.20142, 0.108828, 0.150657, 0.150657, 0.150657, 0.319134, 0.150657, 0.150657, 0.150657, 0.136046, 0.136046, 0.083257, 0.427976, 0.144935, 0.092447, 0.092447, 0.144935, 0.146434, 0.114985, 0.106058, 0.107215, 0.136494]"
Brc1cnc([N+](=O)[O-])c(Nc2ccccc2)c1,"[-0.076167, 0.10042, 0.047354, -0.340261, 0.078437, 0.582023, -0.440252, -0.415508, 0.214117, -0.34597, 0.230883, -0.193656, -0.078792, -0.122861, -0.078792, -0.193656, -0.182015, 0.125424, 0.322883, 0.130779, 0.111849, 0.108913, 0.111849, 0.130779, 0.172219]"
O=C(C(O)(c1ccccc1)C1(C)CC1)CCC#CC[NH+](C)C,"[-0.497822, 0.459281, 0.150113, -0.562704, 0.019364, -0.13517, -0.104303, -0.106838, -0.103248, -0.133634, 0.125327, -0.380012, -0.254171, -0.259867, -0.259544, -0.066863, -0.059473, -0.177038, 0.000384, 0.081757, -0.242292, -0.253808, 0.431077, 0.108163, 0.107466, 0.105163, 0.107851, 0.104918, 0.113573, 0.127261, 0.112647, 0.120603, 0.113343, 0.116428, 0.11432, 0.13429, 0.130318, 0.10213, 0.115142, 0.149589, 0.14432, 0.338521, 0.142527, 0.150478, 0.130628, 0.150815, 0.143763, 0.145227]"
CCS(=O)(=O)c1cccc(CC(=O)N=c2sccn2C)c1,"[-0.304459, -0.269121, 1.139589, -0.68885, -0.68885, -0.114473, -0.087656, -0.074666, -0.110739, 0.135939, -0.313541, 0.636403, -0.632545, -0.630432, 0.308513, 0.054353, -0.235002, -0.038911, 0.044007, -0.219529, -0.142354, 0.119839, 0.119839, 0.119839, 0.169735, 0.169735, 0.129536, 0.123649, 0.12847, 0.140191, 0.140191, 0.194685, 0.163132, 0.127308, 0.127308, 0.127308, 0.131561]"
N#Cc1ncccc1OCc1nc(COc2ccccc2)no1,"[-0.47228, 0.305424, 0.080982, -0.372411, 0.080115, -0.078985, -0.167802, 0.219901, -0.208993, -0.058083, 0.422368, -0.516849, 0.342683, -0.010345, -0.264777, 0.267701, -0.239011, -0.07038, -0.143355, -0.07038, -0.239011, -0.302093, -0.069043, 0.108559, 0.145992, 0.17515, 0.154529, 0.154529, 0.116343, 0.116343, 0.135652, 0.108213, 0.105449, 0.108213, 0.135652]"
COC(=O)c1cc(F)c(C)c(OCc2nnc(C(C)C)o2)c1,"[-0.128812, -0.239653, 0.604618, -0.609609, -0.024373, -0.266955, 0.253513, -0.146168, -0.03697, -0.348255, 0.226386, -0.221102, -0.049403, 0.378749, -0.357207, -0.366105, 0.394746, 0.033487, -0.354256, -0.354102, -0.227662, -0.255175, 0.114069, 0.114069, 0.114069, 0.154599, 0.12767, 0.12767, 0.12767, 0.135374, 0.135374, 0.098341, 0.117431, 0.117431, 0.117431, 0.117431, 0.117431, 0.117431, 0.140813]"
Cn1c(-c2ccccc2F)nnc1N1CC[NH2+]CC1,"[-0.225264, -0.044769, 0.257232, -0.121253, -0.083646, -0.118005, -0.049846, -0.224456, 0.270868, -0.152399, -0.399109, -0.430653, 0.354036, -0.223142, -0.058846, -0.032849, -0.203166, -0.032849, -0.058846, 0.134326, 0.134326, 0.134326, 0.125505, 0.118902, 0.120768, 0.152829, 0.10295, 0.10295, 0.119156, 0.119156, 0.383778, 0.383778, 0.119156, 0.119156, 0.10295, 0.10295]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccccc1,"[-0.687946, 0.380721, -0.45946, 0.295156, -0.062087, 0.170359, -0.537652, 0.154025, -0.161222, -0.112383, -0.098357, -0.173395, 0.095842, -0.495955, 0.007522, 0.167123, -0.175313, -0.080444, -0.111247, -0.080444, -0.175313, 0.372142, 0.372142, 0.189003, 0.143128, 0.127682, 0.110258, 0.11271, 0.126491, 0.124795, 0.11381, 0.109699, 0.11381, 0.124795]"
O=C(NS(=O)(=O)N1CCCCC1)c1occc1-c1ccccc1,"[-0.617347, 0.572826, -0.569969, 1.2815, -0.60847, -0.60847, -0.293429, -0.010684, -0.145181, -0.125763, -0.145181, -0.010684, -0.008005, -0.130603, 0.072963, -0.24565, 0.019931, 0.066735, -0.136479, -0.093116, -0.101611, -0.093116, -0.136479, 0.368777, 0.082387, 0.082387, 0.086431, 0.086431, 0.074735, 0.074735, 0.086431, 0.086431, 0.082387, 0.082387, 0.144983, 0.166936, 0.114736, 0.110695, 0.109983, 0.110695, 0.114736]"
C[NH+]1CC(C(=O)N2CCCCCC2)C2(CCc3ccccc3C2=O)C1,"[-0.24784, 0.053362, -0.062126, -0.156677, 0.505691, -0.613336, -0.17493, -0.026203, -0.147393, -0.124109, -0.124109, -0.147393, -0.026203, 0.023452, -0.195952, -0.180207, 0.122649, -0.159923, -0.048482, -0.113156, -0.077283, -0.105911, 0.43368, -0.528321, -0.083241, 0.145387, 0.145387, 0.145387, 0.351949, 0.125553, 0.125553, 0.110143, 0.083806, 0.083806, 0.081888, 0.081888, 0.067452, 0.067452, 0.067452, 0.067452, 0.081888, 0.081888, 0.083806, 0.083806, 0.096398, 0.096398, 0.102678, 0.102678, 0.118498, 0.114787, 0.117355, 0.10863, 0.132295, 0.132295]"
Cc1cccc(C)c1OCc1c(C#N)nnn1C(C)C,"[-0.359155, 0.067854, -0.166312, -0.105046, -0.16326, 0.067605, -0.361536, 0.114652, -0.287411, 0.004811, 0.081754, 0.029647, 0.321363, -0.460912, -0.276232, -0.11512, 0.090923, 0.19353, -0.394565, -0.38922, 0.125468, 0.109863, 0.125813, 0.115144, 0.104634, 0.110404, 0.113398, 0.121565, 0.12526, 0.101497, 0.114703, 0.069974, 0.118051, 0.125448, 0.139847, 0.125256, 0.135817, 0.124487]"
CC=CCN1C(=O)CSc2nnc(COc3ccc(OC)cc3)n21,"[-0.328972, -0.00839, -0.186525, -0.057368, -0.110713, 0.553162, -0.544366, -0.315767, 0.036946, 0.182889, -0.357008, -0.359382, 0.245897, -0.024617, -0.27066, 0.230441, -0.200347, -0.206946, 0.234863, -0.26113, -0.128238, -0.206946, -0.200347, -0.00295, 0.116356, 0.116356, 0.116356, 0.100937, 0.109383, 0.111686, 0.111686, 0.203056, 0.203056, 0.12098, 0.12098, 0.140465, 0.130896, 0.104305, 0.104305, 0.104305, 0.130896, 0.140465]"
CC(NC(=O)OC(C)(C)C)c1ccnc(C([NH3+])C(N)=O)n1,"[-0.385745, 0.150607, -0.499781, 0.758831, -0.707993, -0.357326, 0.455787, -0.429989, -0.429989, -0.429989, 0.26191, -0.228378, 0.161725, -0.415728, 0.35805, -0.012247, -0.443692, 0.607329, -0.661722, -0.656018, -0.412655, 0.126337, 0.126337, 0.126337, 0.08247, 0.358257, 0.125712, 0.125712, 0.125712, 0.125712, 0.125712, 0.125712, 0.125712, 0.125712, 0.125712, 0.163008, 0.110914, 0.16101, 0.402766, 0.402766, 0.402766, 0.36132, 0.36132]"
Fc1cc(Br)cc2nc(C3CCC[NH2+]C3)oc12,"[-0.12834, 0.237032, -0.272755, 0.134603, -0.120924, -0.221985, 0.184342, -0.508081, 0.421051, -0.09774, -0.145862, -0.149862, -0.005887, -0.189329, -0.022728, -0.192652, 0.046352, 0.177943, 0.161138, 0.124906, 0.090859, 0.090859, 0.097084, 0.097084, 0.106122, 0.106122, 0.373926, 0.373926, 0.116399, 0.116399]"
CC([NH3+])(C[NH+]1CCN(S(C)(=O)=O)CC1)C(N)=O,"[-0.460836, 0.210981, -0.507266, -0.160693, 0.007626, -0.075458, -0.040186, -0.333982, 1.278051, -0.565774, -0.666351, -0.659268, -0.037874, -0.076505, 0.580884, -0.686228, -0.648805, 0.165022, 0.165022, 0.165022, 0.413855, 0.413855, 0.413855, 0.158006, 0.158006, 0.299834, 0.147649, 0.147649, 0.106207, 0.106207, 0.21879, 0.21879, 0.21879, 0.106207, 0.106207, 0.147649, 0.147649, 0.408705, 0.408705]"
Cc1cc(C)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c(O)c1,"[-0.370725, 0.198627, -0.285808, 0.156493, -0.364886, -0.173635, 0.198081, -0.28617, 0.021397, 0.540574, -0.609001, -0.402181, 0.204389, -0.135491, -0.123627, 0.080142, -0.414356, 0.009231, -0.096926, -0.365322, 0.315708, -0.544732, -0.335446, 0.118374, 0.118374, 0.118374, 0.113933, 0.116234, 0.116234, 0.116234, 0.163959, 0.3629, 0.134875, 0.128921, 0.091796, 0.119095, 0.364445, 0.4595, 0.140415]"
Nc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)[O-],"[-0.647571, 0.469544, -0.468872, 0.083825, 0.735921, -0.249171, -0.249171, -0.249171, -0.209869, -0.045177, 0.772941, -0.248289, -0.248289, -0.248289, -0.197018, 0.685375, -0.780358, -0.790116, 0.366561, 0.366561, 0.150636]"
CCOC1CC([NH+](C)Cc2ncccc2C(F)(F)F)C1(C)C,"[-0.367831, 0.110544, -0.311195, 0.137023, -0.272655, 0.064916, 0.029084, -0.257806, -0.141211, 0.247799, -0.360524, 0.126951, -0.133473, -0.02127, -0.225029, 0.774693, -0.249276, -0.249276, -0.249276, 0.135637, -0.386603, -0.386603, 0.113167, 0.113167, 0.113167, 0.05056, 0.05056, 0.048788, 0.11868, 0.11868, 0.110152, 0.273701, 0.153065, 0.153065, 0.153065, 0.154966, 0.154966, 0.106555, 0.143585, 0.148252, 0.117873, 0.117873, 0.117873, 0.117873, 0.117873, 0.117873]"
CSc1cccc(NC2=Nc3ccc(N)cc3OC2C)c1,"[-0.349829, -0.093647, 0.079634, -0.17546, -0.06296, -0.209682, 0.237702, -0.402751, 0.357288, -0.575074, 0.079451, -0.15101, -0.26737, 0.315082, -0.724689, -0.352995, 0.200538, -0.28867, 0.158404, -0.401993, -0.247892, 0.146357, 0.146357, 0.146357, 0.119712, 0.113871, 0.121869, 0.343587, 0.116046, 0.123191, 0.359943, 0.359943, 0.151439, 0.080813, 0.133595, 0.133595, 0.133595, 0.145652]"
[O-][N+](=O)C12C[NH+]3C(C)(C)[NH+](C1)CC([N+]([O-])=O)(C3)C2,"[-0.355005, 0.576656, -0.354511, 0.131069, -0.152647, -0.044894, 0.383842, -0.486777, -0.48864, -0.002666, -0.15, -0.156813, 0.129901, 0.580264, -0.355232, -0.357391, -0.146097, -0.30341, 0.176058, 0.179899, 0.379825, 0.179447, 0.173478, 0.179549, 0.180541, 0.17957, 0.174317, 0.373195, 0.172434, 0.167369, 0.167894, 0.179996, 0.168168, 0.178212, 0.168461, 0.173937]"
S1c2c(cc(C)cc2)C(=O)N2[C@H](SCC2)C1=O,"[-0.106521, 0.037906, -0.080218, -0.160264, 0.176401, -0.380839, -0.134501, -0.114156, 0.50457, -0.639236, -0.170074, -0.015819, -0.114284, -0.151466, 0.006626, 0.415012, -0.445309, 0.134444, 0.125538, 0.125538, 0.125538, 0.127182, 0.128388, 0.161668, 0.122464, 0.122464, 0.099474, 0.099474]"
Cc1ccc(S(=O)(=O)N(C(=O)C2CC2)c2ccc(O)cc2)s1,"[-0.376856, 0.154201, -0.184991, -0.033088, -0.259057, 1.197689, -0.607114, -0.626556, -0.376824, 0.598033, -0.637874, -0.151911, -0.200808, -0.204356, 0.121604, -0.131773, -0.216575, 0.349839, -0.559994, -0.22996, -0.124747, 0.11764, 0.14608, 0.14608, 0.14608, 0.15559, 0.154462, 0.126425, 0.123313, 0.123313, 0.123313, 0.123313, 0.133451, 0.142453, 0.463701, 0.142453, 0.133451]"
COC(C)C1(C(C)C)COC(c2ccccc2)OC1,"[-0.134334, -0.260961, 0.202641, -0.406418, -0.02885, 0.097224, -0.366036, -0.366036, 0.01611, -0.351515, 0.321701, 0.001377, -0.132473, -0.09514, -0.103364, -0.09514, -0.132473, -0.351515, 0.01611, 0.088642, 0.088642, 0.088642, 0.024601, 0.122288, 0.122288, 0.122288, 0.041454, 0.102292, 0.102292, 0.102292, 0.102292, 0.102292, 0.102292, 0.070158, 0.070158, 0.034667, 0.108441, 0.108842, 0.106628, 0.108842, 0.108441, 0.070158, 0.070158]"
C[NH2+]CC(C)OCc1sccc1Br,"[-0.205209, -0.140479, -0.078956, 0.213667, -0.417355, -0.338336, 0.050595, -0.068251, 0.085988, -0.166042, -0.16265, 0.041782, -0.094058, 0.135159, 0.135159, 0.135159, 0.36464, 0.36464, 0.113941, 0.113941, 0.052754, 0.129498, 0.129498, 0.129498, 0.077474, 0.077474, 0.173079, 0.147388]"
O=C([O-])CC(C[NH+]1CCOCC1)CC(F)(F)F,"[-0.774979, 0.734829, -0.868965, -0.319501, 0.061886, -0.071404, -0.006767, -0.089441, 0.033433, -0.335169, 0.033433, -0.089441, -0.401419, 0.798369, -0.26394, -0.26394, -0.26394, 0.120491, 0.120491, 0.090799, 0.114703, 0.114703, 0.331461, 0.131099, 0.131099, 0.091048, 0.091048, 0.091048, 0.091048, 0.131099, 0.131099, 0.15286, 0.15286]"
O=C1OC2C(=C1C)CC1(C)C(O)(C(O)CCC1C)C2,"[-0.634372, 0.586529, -0.354659, 0.157567, 0.070934, -0.078695, -0.330987, -0.209983, 0.086526, -0.368805, 0.249161, -0.613754, 0.172345, -0.623518, -0.202557, -0.152212, 0.022424, -0.362332, -0.269618, 0.09681, 0.12866, 0.132472, 0.125243, 0.113435, 0.119246, 0.105377, 0.109515, 0.110732, 0.413874, 0.040885, 0.434506, 0.093237, 0.081771, 0.079529, 0.0739, 0.05334, 0.107066, 0.105814, 0.111032, 0.117517, 0.102046]"
CC(C)([NH3+])c1cnc2ccc(Br)cc2c1,"[-0.430816, 0.354956, -0.430816, -0.510665, -0.025708, 0.070767, -0.431266, 0.199518, -0.140939, -0.122357, 0.117169, -0.131089, -0.181667, 0.055384, -0.113539, 0.139289, 0.139289, 0.139289, 0.139289, 0.139289, 0.139289, 0.40472, 0.40472, 0.40472, 0.114614, 0.130765, 0.137896, 0.147316, 0.140585]"
COc1ccc(C(CO)[NH+](C)Cc2cn(C)c(=O)n(C)c2=O)cc1,"[-0.130872, -0.243046, 0.271803, -0.21392, -0.10897, -0.008802, 0.014266, 0.057531, -0.596049, 0.008795, -0.249049, -0.069074, -0.190449, 0.042503, -0.042684, -0.229831, 0.58902, -0.637584, -0.161428, -0.208191, 0.492756, -0.607944, -0.101303, -0.233979, 0.107492, 0.107492, 0.107492, 0.133503, 0.125933, 0.112194, 0.086734, 0.086734, 0.425649, 0.299432, 0.148268, 0.148268, 0.148268, 0.141476, 0.141476, 0.189839, 0.134185, 0.134185, 0.134185, 0.128089, 0.128089, 0.128089, 0.125933, 0.133503]"
O=C([O-])c1c[nH]c(CS(=O)(=O)c2ccccc2)nc1=O,"[-0.809659, 0.733528, -0.812595, -0.261138, 0.126942, -0.285561, 0.491653, -0.443447, 1.133027, -0.637712, -0.637712, -0.124612, -0.073695, -0.086365, -0.053572, -0.086365, -0.073695, -0.585347, 0.588686, -0.699762, 0.16091, 0.366647, 0.213669, 0.213669, 0.133301, 0.125983, 0.123937, 0.125983, 0.133301]"
C=CCn1c(=O)on(C(=O)C2CCCCC2)c1=O,"[-0.320472, -0.068339, 0.004688, -0.253771, 0.668797, -0.549022, -0.194994, -0.120287, 0.544338, -0.524968, -0.109344, -0.140517, -0.11854, -0.128289, -0.11854, -0.140517, 0.599544, -0.539819, 0.143976, 0.143976, 0.11211, 0.121962, 0.121962, 0.108023, 0.081332, 0.081332, 0.073447, 0.073447, 0.069466, 0.069466, 0.073447, 0.073447, 0.081332, 0.081332]"
O=C1CC(c2c(F)cccc2F)c2ncn(-c3cccnc3)c2N1,"[-0.679159, 0.641109, -0.302919, 0.031551, -0.17444, 0.270879, -0.146373, -0.259313, -0.029597, -0.259313, 0.270879, -0.146373, 0.03856, -0.515549, 0.089405, -0.069347, 0.128817, -0.111142, -0.118759, 0.095884, -0.392002, 0.030697, 0.182384, -0.408147, 0.146528, 0.146528, 0.092418, 0.148567, 0.121389, 0.148567, 0.14482, 0.156168, 0.138388, 0.102882, 0.120502, 0.36551]"
O=C1C2CC34C(c5c(ccc(O)c5)C3)(C1)CC[NH+](CC1CC1)C4CC2,"[-0.597151, 0.546193, -0.097665, -0.196784, 0.046337, 0.089437, 0.0199, 0.022859, -0.114886, -0.268682, 0.332579, -0.587031, -0.274244, -0.234551, -0.329658, -0.20349, -0.051202, -0.036986, -0.06157, -0.037353, -0.241223, -0.231737, 0.075355, -0.196351, -0.125933, 0.093201, 0.10299, 0.098054, 0.116682, 0.137441, 0.475025, 0.135827, 0.110453, 0.107734, 0.156724, 0.134475, 0.102254, 0.11825, 0.122788, 0.121598, 0.30777, 0.113923, 0.12508, 0.104479, 0.118673, 0.115684, 0.117388, 0.119394, 0.102803, 0.104388, 0.104071, 0.092742, 0.093944]"
CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N(C)C)=N1,"[-0.37568, 0.126463, -0.263916, 0.583693, -0.555756, 0.119223, 0.707707, -0.237143, -0.237143, -0.237143, -0.514653, 0.462864, -0.067797, -0.035293, -0.135125, 0.125333, -0.401865, 0.100576, -0.281119, 0.53918, -0.090454, -0.219834, -0.219834, -0.619721, 0.123318, 0.123318, 0.123318, 0.08157, 0.08157, 0.136245, 0.141068, 0.101993, 0.10738, 0.117942, 0.117942, 0.117942, 0.117942, 0.117942, 0.117942]"
C[N@H+]1CC[C@H]([N@@H+](C)[C@@H](C[NH3+])CC=Cc2ccccc2)CC1,"[-0.246205, 0.038617, -0.032605, -0.227276, 0.109128, -0.026884, -0.267888, 0.070536, -0.015147, -0.436154, -0.192278, -0.083142, -0.159329, 0.09547, -0.150535, -0.097007, -0.108153, -0.097007, -0.150535, -0.227276, -0.032605, 0.142467, 0.142467, 0.142467, 0.338471, 0.122783, 0.122783, 0.128084, 0.128084, 0.113704, 0.306247, 0.159579, 0.159579, 0.159579, 0.128161, 0.125888, 0.125888, 0.397513, 0.397513, 0.397513, 0.11605, 0.11605, 0.112009, 0.114309, 0.109365, 0.107485, 0.103655, 0.107485, 0.109365, 0.128084, 0.128084, 0.122783, 0.122783]"
CC1(O)C[NH+](C(c2ccccc2)c2ccccc2)C1,"[-0.44064, 0.402001, -0.66539, -0.149953, 0.012621, 0.01292, 0.040622, -0.140703, -0.088187, -0.095979, -0.088187, -0.140703, 0.040622, -0.140703, -0.088187, -0.095979, -0.088187, -0.140703, -0.149953, 0.127903, 0.127903, 0.127903, 0.462014, 0.140955, 0.140955, 0.335424, 0.123557, 0.119595, 0.110066, 0.108746, 0.110066, 0.119595, 0.119595, 0.110066, 0.108746, 0.110066, 0.119595, 0.140955, 0.140955]"
Cc1nn(Cc2cccnc2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.398226, 0.265142, -0.410721, 0.080933, -0.087174, 0.037089, -0.078879, -0.133201, 0.104839, -0.416894, 0.054472, 0.304365, -0.23862, 0.644362, -0.590311, -0.307253, 0.004795, 0.759754, -0.23707, -0.241629, -0.238041, -0.208511, 0.140133, 0.14262, 0.139133, 0.134002, 0.128749, 0.123852, 0.132522, 0.094279, 0.099021, 0.196468]"
O=C(OCc1ccccc1)N[C@H](C#N)CCC[NH+]=C(N)N,"[-0.678674, 0.745654, -0.329917, 0.034598, 0.052662, -0.149002, -0.091751, -0.105076, -0.093535, -0.139865, -0.48697, 0.143313, 0.313666, -0.504561, -0.172991, -0.153, 0.037807, -0.45169, 0.671199, -0.724373, -0.70791, 0.084551, 0.09495, 0.113154, 0.107425, 0.108806, 0.109276, 0.105482, 0.381076, 0.126634, 0.105827, 0.110449, 0.089968, 0.09566, 0.080892, 0.070632, 0.375396, 0.415604, 0.406287, 0.422793, 0.385554]"
Cn1c(=O)nc(O)c2c1=NC(=[N+]1CCOCC1)N=2,"[-0.226263, -0.079793, 0.669184, -0.498624, -0.571846, 0.541606, -0.436698, 0.117353, 0.336518, -0.525945, 0.471146, 0.067468, -0.100182, 0.046678, -0.344386, 0.046678, -0.100182, -0.312837, 0.14658, 0.14658, 0.14658, 0.509804, 0.149134, 0.149134, 0.088511, 0.088511, 0.088511, 0.088511, 0.149134, 0.149134]"
CC1CC(C)C[NH+](C(C)(C)CNS(N)(=O)=O)C1,"[-0.36068, 0.064577, -0.203615, 0.064577, -0.36068, -0.074294, -0.075099, 0.291177, -0.426018, -0.426018, -0.05951, -0.536437, 1.399695, -0.807488, -0.69367, -0.69367, -0.074294, 0.111253, 0.111253, 0.111253, 0.060362, 0.084312, 0.084312, 0.060362, 0.111253, 0.111253, 0.111253, 0.11278, 0.11278, 0.332854, 0.138167, 0.138167, 0.138167, 0.138167, 0.138167, 0.138167, 0.104364, 0.104364, 0.378848, 0.407015, 0.407015, 0.11278, 0.11278]"
Br[C@H](C(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1)C,"[-0.165311, 0.004388, 0.567641, -0.660518, -0.42921, 0.218629, -0.172136, -0.111917, 0.017033, 0.172934, -0.315305, -0.249577, 0.601067, -0.69396, -0.299529, 0.036654, -0.354031, -0.111917, -0.172136, -0.350019, 0.133981, 0.369456, 0.135502, 0.119968, 0.36386, 0.140181, 0.140181, 0.091814, 0.112678, 0.112678, 0.112678, 0.119968, 0.135502, 0.126258, 0.126258, 0.126258]"
COC(=O)c1c(C(=O)OC)c2n(c1C(=O)OC)CCc1ccccc1-2,"[-0.127921, -0.244261, 0.617545, -0.593416, -0.139594, -0.201159, 0.626503, -0.59716, -0.252511, -0.132669, 0.127993, 0.005506, -0.042695, 0.575615, -0.579578, -0.232025, -0.129482, -0.02455, -0.192868, 0.082041, -0.153809, -0.087975, -0.103199, -0.113065, -0.024427, 0.115283, 0.122813, 0.112799, 0.113666, 0.125129, 0.113521, 0.124498, 0.113733, 0.113024, 0.096325, 0.11042, 0.104475, 0.117922, 0.118518, 0.111367, 0.113928, 0.109738]"
Oc1c(O)ccc(CC2=N[C@@H](Cc3ccccc3)CN2)c1,"[-0.549692, 0.214356, 0.19065, -0.541377, -0.225309, -0.167467, 0.099307, -0.260342, 0.435713, -0.650277, 0.170319, -0.228209, 0.113483, -0.162494, -0.099058, -0.119455, -0.098787, -0.16433, -0.023467, -0.448595, -0.285178, 0.456413, 0.465234, 0.139326, 0.102239, 0.114113, 0.125656, 0.053615, 0.09597, 0.092887, 0.113884, 0.106756, 0.106371, 0.106315, 0.109307, 0.065565, 0.074121, 0.334034, 0.138403]"
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,"[-0.635741, 0.642188, -0.332868, 0.183599, -0.056873, 0.046255, -0.372045, 0.082619, -0.181842, -0.269959, 0.167167, -0.399231, -0.193607, -0.127553, -0.184903, 0.071447, -0.175183, 0.634955, -0.621515, -0.323425, -0.000201, -0.135697, -0.117055, -0.161605, -0.07326, 0.062051, 0.08158, 0.06137, 0.059924, 0.057389, 0.051041, 0.099179, 0.092902, 0.104802, 0.104478, 0.126858, 0.113707, 0.120326, 0.134694, 0.093779, 0.082253, 0.096373, 0.094376, 0.130892, 0.092062, 0.099647, 0.084153, 0.089472, 0.079184, 0.076059, 0.082684, 0.087426, 0.075675]"
O=C1O[C@H]2C=C1CC[C@H](C(=C)C)CC(=O)C[C@@H](O)C(=O)/C=C(/C)C2,"[-0.606363, 0.589383, -0.332852, 0.206761, -0.166772, -0.041923, -0.141509, -0.148225, 0.014812, 0.175855, -0.423835, -0.382013, -0.306242, 0.557072, -0.568888, -0.342169, 0.16434, -0.610188, 0.476251, -0.511837, -0.356055, 0.209643, -0.390892, -0.237046, 0.098648, 0.186499, 0.096982, 0.096982, 0.076322, 0.076322, 0.074428, 0.138784, 0.138784, 0.118257, 0.118257, 0.118257, 0.124065, 0.124065, 0.145234, 0.145234, 0.072579, 0.436727, 0.167535, 0.125583, 0.125583, 0.125583, 0.120991, 0.120991]"
CC(O)(CC[NH+]1CC[NH2+]CC1)c1ccc(Cl)s1,"[-0.439316, 0.393251, -0.636729, -0.266446, -0.044829, 0.000482, -0.091546, -0.038727, -0.180264, -0.038727, -0.091546, -0.046612, -0.15936, -0.187137, 0.038298, -0.079206, 0.037022, 0.134892, 0.134892, 0.134892, 0.441417, 0.112488, 0.112488, 0.125687, 0.125687, 0.329815, 0.150862, 0.150862, 0.135052, 0.135052, 0.368933, 0.368933, 0.135052, 0.135052, 0.150862, 0.150862, 0.144302, 0.153305]"
O(c1ccc([C@H](OCc2ccccc2)CN(N)C)cc1)C,"[-0.258563, 0.256974, -0.220684, -0.10369, -0.0003, 0.13221, -0.280736, 0.019387, 0.079127, -0.149966, -0.099592, -0.118003, -0.099456, -0.160625, -0.105726, -0.052732, -0.669594, -0.260348, -0.11282, -0.238134, -0.124934, 0.128367, 0.110192, 0.042828, 0.063249, 0.067147, 0.107014, 0.103623, 0.104603, 0.105185, 0.111422, 0.073936, 0.086171, 0.288407, 0.310931, 0.104872, 0.091407, 0.111681, 0.116257, 0.126932, 0.10094, 0.100877, 0.112164]"
CC12COC(Cc3cccc(Br)c3)(OC1)OC2,"[-0.376253, 0.079096, 0.034715, -0.406558, 0.612531, -0.321772, 0.152203, -0.158583, -0.070633, -0.159961, 0.122793, -0.152527, -0.210064, -0.406558, 0.034715, -0.406558, 0.034715, 0.123891, 0.123891, 0.123891, 0.07928, 0.07928, 0.135305, 0.135305, 0.121857, 0.115676, 0.128368, 0.114836, 0.07928, 0.07928, 0.07928, 0.07928]"
BrC[C@H]1O[C@@]2(C)[C@@]3(c4c(cccc4)C[C@H]2[N@H+](C)CC3)C1,"[-0.167525, -0.147262, 0.223054, -0.366369, 0.249782, -0.430953, 0.040211, 0.015056, 0.059773, -0.151349, -0.108457, -0.104307, -0.14468, -0.233628, 0.057375, 0.005127, -0.238599, -0.040002, -0.196795, -0.255325, 0.136287, 0.13313, 0.062999, 0.119339, 0.131828, 0.129429, 0.114362, 0.106763, 0.103888, 0.11753, 0.116903, 0.135072, 0.108618, 0.334656, 0.138091, 0.139438, 0.1443, 0.122639, 0.104648, 0.118944, 0.105075, 0.092502, 0.118431]"
Cn1ncc(Br)c1-c1nc2c3cnn(C)c3ncn2n1,"[-0.248499, 0.232349, -0.361881, -0.053712, -0.023071, -0.068108, -0.011323, 0.317387, -0.489665, 0.30744, -0.169373, 0.012173, -0.359592, 0.169729, -0.248793, 0.237085, -0.426567, 0.201937, 0.094183, -0.384019, 0.129151, 0.129151, 0.129151, 0.160653, 0.15571, 0.135543, 0.135543, 0.135543, 0.161876]"
s1c(=O)n(C(OC(CO)CO)CO)c2nc(N)[nH]c(=O)c12,"[0.020034, 0.455387, -0.479971, -0.219618, 0.250648, -0.336283, 0.11704, 0.062261, -0.639962, 0.060198, -0.594826, 0.0132, -0.528278, 0.363896, -0.56703, 0.637459, -0.662813, -0.462034, 0.589958, -0.690461, -0.319789, 0.086622, 0.077395, 0.074869, 0.064221, 0.345112, 0.081322, 0.071612, 0.342714, 0.10391, 0.08626, 0.379905, 0.398164, 0.407182, 0.411696]"
COc1ccc(S(=O)(=O)n2cnnc2)c2ccccc12,"[-0.142732, -0.175822, 0.272372, -0.251526, -0.007584, -0.232469, 1.133355, -0.544831, -0.544831, -0.206543, 0.142805, -0.342378, -0.342378, 0.142805, 0.091995, -0.157173, -0.064754, -0.088807, -0.11333, -0.034769, 0.117053, 0.117053, 0.117053, 0.157509, 0.147344, 0.1707, 0.1707, 0.112685, 0.11945, 0.119172, 0.117876]"
[NH3+]CC(CC(=O)NCC1CCCO1)c1ccco1,"[-0.431061, 0.023483, -0.040858, -0.30168, 0.60576, -0.704959, -0.399005, -0.058052, 0.191305, -0.192219, -0.148795, 0.070049, -0.36371, 0.181575, -0.258362, -0.202957, -0.005159, -0.164932, 0.390038, 0.390038, 0.390038, 0.100963, 0.100963, 0.097298, 0.139601, 0.139601, 0.320533, 0.090305, 0.090305, 0.047267, 0.091713, 0.091713, 0.083098, 0.083098, 0.056344, 0.056344, 0.158088, 0.148869, 0.13336]"
CCC(O)(c1cccc(OC)c1)C(C)C[NH+](C)C,"[-0.319961, -0.169395, 0.286145, -0.639285, 0.038812, -0.171838, -0.065143, -0.250612, 0.267973, -0.252644, -0.126917, -0.263698, -0.019448, -0.367525, -0.078796, 0.075529, -0.246409, -0.246409, 0.107547, 0.107547, 0.107547, 0.087896, 0.087896, 0.427821, 0.104518, 0.109496, 0.127402, 0.104772, 0.104772, 0.104772, 0.128591, 0.071718, 0.116575, 0.116575, 0.116575, 0.107262, 0.107262, 0.322595, 0.146747, 0.146747, 0.146747, 0.146747, 0.146747, 0.146747]"
CCn1c(CNC(=O)c2cccs2)cc2ccccc12,"[-0.354243, 0.029532, -0.078696, 0.116987, -0.033628, -0.377837, 0.583028, -0.718349, -0.133766, -0.114292, -0.110446, -0.177975, 0.094254, -0.33504, 0.021632, -0.147337, -0.145688, -0.117527, -0.198019, 0.103567, 0.114223, 0.114223, 0.114223, 0.084477, 0.084477, 0.100194, 0.100194, 0.373739, 0.121935, 0.134223, 0.171154, 0.143952, 0.112883, 0.103077, 0.102374, 0.118495]"
O[N+](=Nc1c(CO)cccc1)c1c(CO)cccc1,"[-0.370275, 0.430757, -0.160211, 0.11271, -0.006179, 0.094225, -0.606199, -0.124806, -0.091691, -0.08148, -0.162518, 0.02246, 0.031524, 0.05093, -0.477308, -0.124761, -0.044575, -0.069654, -0.119038, 0.367809, 0.082661, 0.064149, 0.439739, 0.115617, 0.113271, 0.119504, 0.144141, 0.093857, 0.118511, 0.470103, 0.143606, 0.131235, 0.137355, 0.154533]"
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH2+]CC1)C2,"[-0.134191, -0.189081, 0.198262, -0.284711, 0.141752, -0.121351, -0.173936, 0.135365, -0.277161, -0.126576, 0.456981, -0.595865, -0.089199, -0.17706, 0.028288, -0.194734, -0.00258, -0.197949, -0.00258, -0.194734, -0.208568, 0.107023, 0.107023, 0.107023, 0.151657, 0.13894, 0.107023, 0.107023, 0.107023, 0.099557, 0.080667, 0.080667, 0.056565, 0.098652, 0.098652, 0.10121, 0.10121, 0.370598, 0.370598, 0.10121, 0.10121, 0.098652, 0.098652, 0.109397, 0.109397]"
O=C([O-])c1c(-c2nccs2)cnnc1Br,"[-0.770494, 0.684405, -0.768502, -0.090121, 0.046061, 0.135308, -0.396996, 0.050968, -0.208676, 0.124746, 0.053855, -0.213272, -0.254495, 0.209193, -0.062448, 0.1311, 0.193851, 0.135516]"
COCCc1[nH]c(Br)cc1S(C)(=O)=O,"[-0.134508, -0.2655, 0.069249, -0.241513, 0.236036, -0.280579, 0.168765, -0.08183, -0.241534, -0.276138, 1.233804, -0.552077, -0.70047, -0.70047, 0.092159, 0.092159, 0.092159, 0.06305, 0.06305, 0.118498, 0.118498, 0.346452, 0.164752, 0.20533, 0.20533, 0.20533]"
COC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,"[-0.125639, -0.252174, 0.75117, -0.678251, -0.421931, 0.11405, -0.004816, 0.164991, -0.489375, 0.343458, -0.410788, -0.278155, 0.198981, -0.374586, -0.106655, 0.008262, 0.017605, -0.089098, -0.2132, -0.2132, -0.089098, 0.11833, 0.11833, 0.11833, 0.37078, 0.131038, 0.131038, 0.131038, 0.136199, 0.122582, 0.122582, 0.122582, 0.132679, 0.130132, 0.130132, 0.132679]"
CN(Cc1ccc(C2NC=NC2c2ccccc2)o1)S(C)(=O)=O,"[-0.211421, -0.27123, -0.086091, 0.199642, -0.245849, -0.246163, 0.159743, 0.063063, -0.405184, 0.264177, -0.605549, 0.097906, 0.053777, -0.146359, -0.095768, -0.111333, -0.095768, -0.146359, -0.217511, 1.265711, -0.56157, -0.670464, -0.670464, 0.115179, 0.115179, 0.115179, 0.109882, 0.109882, 0.158326, 0.156472, 0.086637, 0.346345, 0.123061, 0.071594, 0.106476, 0.107785, 0.105897, 0.107785, 0.106476, 0.213637, 0.213637, 0.213637]"
COC(=O)CC1C(=O)C(C)(C(=O)OC)CCC1c1ccc(OC)cc1,"[-0.126766, -0.268443, 0.656941, -0.600698, -0.322, -0.106202, 0.464692, -0.487499, -0.055494, -0.368053, 0.594973, -0.607679, -0.225094, -0.134006, -0.157752, -0.162921, -0.021778, 0.042644, -0.120322, -0.225966, 0.256529, -0.257257, -0.127432, -0.225966, -0.120322, 0.111644, 0.111644, 0.111644, 0.140138, 0.140138, 0.10458, 0.12922, 0.12922, 0.12922, 0.116554, 0.116554, 0.116554, 0.095399, 0.095399, 0.089732, 0.089732, 0.0786, 0.114072, 0.127974, 0.10527, 0.10527, 0.10527, 0.127974, 0.114072]"
CC(O)(Cn1ccc(C(F)(F)F)n1)c1ccccc1,"[-0.44247, 0.353216, -0.644484, -0.155612, 0.225329, -0.069509, -0.22636, -0.049154, 0.766044, -0.253482, -0.253482, -0.253482, -0.374378, -0.003558, -0.132878, -0.095922, -0.106328, -0.095922, -0.132878, 0.129664, 0.129664, 0.129664, 0.436078, 0.120416, 0.120416, 0.169085, 0.170824, 0.110484, 0.106015, 0.1065, 0.106015, 0.110484]"
COCC[NH2+]C(C)(CC(C)C)c1nc(C)cs1,"[-0.137915, -0.291802, 0.037833, -0.035022, -0.269071, 0.262099, -0.418086, -0.262995, 0.137995, -0.368374, -0.368374, 0.090945, -0.410769, 0.282145, -0.390866, -0.284132, 0.093238, 0.096668, 0.096668, 0.096668, 0.075526, 0.075526, 0.113595, 0.113595, 0.363822, 0.363822, 0.143191, 0.143191, 0.143191, 0.111873, 0.111873, 0.048685, 0.105889, 0.105889, 0.105889, 0.105889, 0.105889, 0.105889, 0.13345, 0.13345, 0.13345, 0.199575]"
CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N)cc2)C1,"[-0.431407, 0.455156, -0.431407, -0.431407, -0.3514, 0.687811, -0.691716, -0.225534, -0.021516, -0.07919, -0.289214, 0.077444, 0.011337, -0.129799, -0.236927, 0.293033, -0.728529, -0.236927, -0.129799, -0.051928, 0.124862, 0.124862, 0.124862, 0.124862, 0.124862, 0.124862, 0.124862, 0.124862, 0.124862, 0.075617, 0.075617, 0.103856, 0.123027, 0.123027, 0.108892, 0.124201, 0.349182, 0.349182, 0.124201, 0.108892, 0.076232, 0.076232]"
CC(C)(CC#N)Oc1cccc(Br)c1,"[-0.446692, 0.413467, -0.446692, -0.291332, 0.406898, -0.558017, -0.31087, 0.305461, -0.232515, -0.051767, -0.193874, 0.14682, -0.148173, -0.298034, 0.137871, 0.137871, 0.137871, 0.137871, 0.137871, 0.137871, 0.171336, 0.171336, 0.135558, 0.119787, 0.126805, 0.153269]"
Cc1csc(Cn2ccc(=O)c3cccc(OC(F)(F)F)c23)n1,"[-0.390501, 0.293263, -0.291634, 0.061685, 0.188829, -0.115052, -0.029804, 0.070026, -0.31757, 0.450771, -0.668907, -0.096759, -0.080439, -0.075927, -0.157839, 0.171085, -0.391855, 0.953506, -0.242726, -0.250308, -0.254348, 0.063172, -0.471665, 0.133752, 0.130429, 0.129831, 0.187919, 0.124407, 0.151157, 0.16525, 0.153914, 0.118722, 0.12851, 0.159103]"
[O-]C(=O)CCc1ccc(C#Cc2c(C)cccc2C)cc1,"[-0.876617, 0.751196, -0.824833, -0.281632, -0.140517, 0.112971, -0.155468, -0.129468, 0.116478, -0.148649, -0.115019, -0.002627, 0.129908, -0.369482, -0.180388, -0.081079, -0.187052, 0.134344, -0.371402, -0.127403, -0.154825, 0.112524, 0.113111, 0.086653, 0.086468, 0.113203, 0.116115, 0.117782, 0.117493, 0.121797, 0.10989, 0.104125, 0.113212, 0.121215, 0.118522, 0.117884, 0.113105, 0.118465]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@@](CC#N)(C=C(C)CC3)[C@@H](O)C2)CCC1,"[-0.813143, 0.683959, -0.834399, 0.037546, -0.37183, -0.044634, 0.132966, -0.377881, -0.074554, 0.08147, -0.241782, 0.406013, -0.575922, -0.281969, 0.159303, -0.37608, -0.160054, -0.15454, 0.206625, -0.625432, -0.243302, -0.180645, -0.118314, -0.166256, 0.111881, 0.110954, 0.108805, 0.059507, 0.112028, 0.115405, 0.107311, 0.06768, 0.140839, 0.157053, 0.101762, 0.11314, 0.114291, 0.116124, 0.085191, 0.086574, 0.083077, 0.079825, 0.048548, 0.40385, 0.091912, 0.091309, 0.071504, 0.076983, 0.064547, 0.070113, 0.071892, 0.070749]"
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)CC1,"[-0.362353, 0.079744, -0.175828, -0.011425, -0.312229, 1.150256, -0.663902, -0.663902, -0.153315, -0.054064, -0.184375, 0.225247, -0.005621, -0.107643, -0.186158, 0.144666, -0.374754, -0.374754, 0.592001, -0.62387, -0.405699, -0.011425, -0.175828, 0.102884, 0.102884, 0.102884, 0.048313, 0.087732, 0.087732, 0.071825, 0.071825, 0.129299, 0.152179, 0.139883, 0.139662, 0.056747, 0.108539, 0.108539, 0.108539, 0.108539, 0.108539, 0.108539, 0.391032, 0.071825, 0.071825, 0.087732, 0.087732]"
S=C(SCSC(=S)N1CCOCC1)N1CCOCC1,"[-0.605272, 0.227504, -0.058548, -0.203801, -0.058548, 0.227504, -0.605272, -0.010512, -0.07526, 0.048255, -0.324771, 0.048255, -0.07526, -0.010512, -0.07526, 0.048255, -0.324771, 0.048255, -0.07526, 0.180792, 0.180792, 0.107471, 0.107471, 0.079208, 0.079208, 0.079208, 0.079208, 0.107471, 0.107471, 0.107471, 0.107471, 0.079208, 0.079208, 0.079208, 0.079208, 0.107471, 0.107471]"
C[NH+]1CCC(c2nccnc2NCC(F)F)CC1,"[-0.247272, 0.033768, -0.035305, -0.181874, -0.038841, 0.116192, -0.338093, -0.0278, 0.059777, -0.424369, 0.301621, -0.356758, -0.109241, 0.423963, -0.235059, -0.235059, -0.181874, -0.035305, 0.141276, 0.141276, 0.141276, 0.338236, 0.115833, 0.115833, 0.100587, 0.100587, 0.093263, 0.097889, 0.101483, 0.322785, 0.111257, 0.111257, 0.04585, 0.100587, 0.100587, 0.115833, 0.115833]"
Cc1sc2ccn(C)c(=O)c2c1C(=O)NCC1CCCO1,"[-0.360217, 0.090648, 0.037901, 0.063997, -0.236423, 0.033519, -0.029747, -0.22287, 0.474192, -0.64768, -0.145943, -0.141995, 0.583111, -0.7218, -0.381256, -0.058167, 0.181474, -0.187062, -0.151429, 0.072737, -0.368635, 0.138931, 0.138931, 0.138931, 0.152942, 0.140238, 0.124596, 0.124596, 0.124596, 0.337193, 0.090251, 0.090251, 0.051512, 0.091955, 0.091955, 0.083048, 0.083048, 0.056333, 0.056333]"
Cc1cc(C)n2nc(C(=O)Nn3cnc4ccccc4c3=O)nc2n1,"[-0.420055, 0.405215, -0.318898, 0.314179, -0.422392, 0.07208, -0.350243, 0.220953, 0.51517, -0.567647, -0.319464, 0.012105, 0.201178, -0.479264, 0.240064, -0.163399, -0.05165, -0.092176, -0.074381, -0.134773, 0.486842, -0.588322, -0.528001, 0.446097, -0.505116, 0.147309, 0.147309, 0.147309, 0.177087, 0.159313, 0.159313, 0.159313, 0.356927, 0.154692, 0.131514, 0.123471, 0.119155, 0.119185]"
CC(=O)c1cnn(-c2ccccc2Cl)c1C(F)(F)F,"[-0.474568, 0.559118, -0.558708, -0.145232, 0.023705, -0.325472, 0.165375, 0.057372, -0.133775, -0.084714, -0.06276, -0.147074, 0.085178, -0.088531, -0.086758, 0.744679, -0.237799, -0.230942, -0.243617, 0.164581, 0.146502, 0.165008, 0.162419, 0.144386, 0.125232, 0.126852, 0.149541]"
CCOC(=O)c1oc2cccc(O)c2c1C[NH2+]Cc1ccccc1,"[-0.364844, 0.125153, -0.280411, 0.563175, -0.587791, 0.004394, -0.187342, 0.247701, -0.248937, -0.030805, -0.281667, 0.323569, -0.48615, -0.179713, 0.027419, -0.0326, -0.185587, -0.052259, 0.05822, -0.146136, -0.095717, -0.094456, -0.095717, -0.146136, 0.1201, 0.1201, 0.1201, 0.075814, 0.075814, 0.150534, 0.119737, 0.153215, 0.467521, 0.134042, 0.134042, 0.323012, 0.323012, 0.127461, 0.127461, 0.122199, 0.11052, 0.10924, 0.11052, 0.122199]"
COc1ccc(-c2cc(=O)c3ncccc3o2)cc1,"[-0.131756, -0.232292, 0.281371, -0.226586, -0.078511, -0.044627, 0.297705, -0.377773, 0.448427, -0.64163, 0.023716, -0.383308, 0.107001, -0.098657, -0.134721, 0.215696, -0.168672, -0.078511, -0.226586, 0.109722, 0.109722, 0.109722, 0.140102, 0.1244, 0.175447, 0.106481, 0.139218, 0.170395, 0.1244, 0.140102]"
S1/C(=C\C2c3c(cccc3)NC2=O)C(=O)N=C1Nc1sccn1,"[-0.016364, -0.109886, -0.03063, -0.146206, -0.012783, 0.190429, -0.199437, -0.081012, -0.130039, -0.122545, -0.401948, 0.596454, -0.649455, 0.588735, -0.614789, -0.602341, 0.4004, -0.307874, 0.300009, 0.066094, -0.219023, 0.054304, -0.449367, 0.141357, 0.159961, 0.13362, 0.109202, 0.108767, 0.121161, 0.39055, 0.408335, 0.191136, 0.133185]"
O=c1n(-c2cc(C#N)ccc2)nnc2n1cnc2C(=O)N,"[-0.523756, 0.597693, -0.058733, 0.148551, -0.175078, 0.05884, 0.323019, -0.501773, -0.099809, -0.064901, -0.132302, -0.000946, -0.228564, 0.203675, -0.144432, 0.176069, -0.373394, -0.014083, 0.618186, -0.717473, -0.665578, 0.172166, 0.148624, 0.137008, 0.157953, 0.173738, 0.39265, 0.39265]"
COc1ccc(-c2nn3c(NC(C)C)cc(C)nc3c2C)cc1OC,"[-0.134618, -0.191011, 0.152062, -0.214547, -0.128826, 0.041832, 0.12745, -0.463323, 0.042579, 0.36839, -0.387888, 0.273802, -0.402927, -0.402927, -0.420036, 0.377476, -0.405064, -0.5803, 0.24241, -0.096908, -0.31916, -0.23411, 0.147121, -0.248468, -0.127617, 0.10242, 0.10242, 0.10242, 0.131119, 0.109533, 0.329147, 0.068759, 0.11843, 0.11843, 0.11843, 0.11843, 0.11843, 0.11843, 0.151118, 0.132509, 0.132509, 0.132509, 0.113007, 0.113007, 0.113007, 0.133283, 0.10242, 0.10242, 0.10242]"
O=C1OCC2c3c1c1c(occ1COC(=O)C)c(OC)c3C=CC2,"[-0.61554, 0.606854, -0.327812, 0.041998, -0.039745, 0.055436, -0.185624, -0.009828, 0.067107, -0.145021, 0.004934, -0.053217, 0.060954, -0.290738, 0.727134, -0.646054, -0.513524, 0.158785, -0.166775, -0.138316, -0.050946, -0.162827, -0.078094, -0.145428, 0.077836, 0.099992, 0.086088, 0.155406, 0.089401, 0.089934, 0.173935, 0.156457, 0.175333, 0.111757, 0.112842, 0.111944, 0.108964, 0.104604, 0.099132, 0.092662]"
CC1(C)[C@]2(c3nc(C[NH3+])cs3)CC[C@@]1(C)C(=O)O2,"[-0.38135, 0.130348, -0.38135, 0.192296, 0.130184, -0.366622, 0.178184, -0.006459, -0.417861, -0.278305, 0.094745, -0.215773, -0.167705, 0.006289, -0.362787, 0.605118, -0.585936, -0.344961, 0.122343, 0.122343, 0.122343, 0.122343, 0.122343, 0.122343, 0.125783, 0.125783, 0.389686, 0.389686, 0.389686, 0.198002, 0.114164, 0.114164, 0.106902, 0.106902, 0.12571, 0.12571, 0.12571]"
CCOC(=O)N1CC=C(c2c(C)nn(C)c2N)CC1,"[-0.361269, 0.131428, -0.315294, 0.672487, -0.715376, -0.203277, 0.008554, -0.211988, 0.104113, -0.258957, 0.225683, -0.376605, -0.566467, 0.123048, -0.234369, 0.282538, -0.696391, -0.182149, -0.016288, 0.117072, 0.117072, 0.117072, 0.067143, 0.067143, 0.081925, 0.081925, 0.116828, 0.127971, 0.127971, 0.127971, 0.123967, 0.123967, 0.123967, 0.355375, 0.355375, 0.096949, 0.096949, 0.081967, 0.081967]"
Cc1ccc2c(c1)C(=O)CC(C1CCCN(C(=O)n3ccnc3)C1)O2,"[-0.373726, 0.131849, -0.095499, -0.218105, 0.268662, -0.181221, -0.133872, 0.515871, -0.594053, -0.34334, 0.18531, -0.051753, -0.157419, -0.14009, -0.024001, -0.167687, 0.604125, -0.663391, -0.113911, -0.090104, -0.023023, -0.494093, 0.142121, -0.042575, -0.26811, 0.119899, 0.119899, 0.119899, 0.122675, 0.144076, 0.114681, 0.147926, 0.147926, 0.064666, 0.081329, 0.082265, 0.082265, 0.091466, 0.091466, 0.089056, 0.089056, 0.158998, 0.134735, 0.143484, 0.091133, 0.091133]"
CC[NH+]=C(N)Nc1cc(Cl)c(OC)cc1OC,"[-0.356722, 0.088521, -0.433813, 0.618444, -0.693116, -0.416829, 0.090506, -0.204554, 0.017952, -0.129734, 0.235991, -0.219627, -0.127472, -0.35498, 0.202801, -0.199333, -0.132297, 0.117595, 0.117595, 0.117595, 0.060843, 0.060843, 0.37006, 0.402572, 0.402572, 0.375122, 0.155203, 0.113803, 0.113803, 0.113803, 0.155241, 0.112537, 0.112537, 0.112537]"
CCCC(C)([NH3+])c1nc(-c2cccs2)nn1C,"[-0.327332, -0.071986, -0.220712, 0.293329, -0.435378, -0.497511, 0.182913, -0.484602, 0.308656, -0.06641, -0.136781, -0.112022, -0.182052, 0.081627, -0.43755, 0.191234, -0.261107, 0.103686, 0.103686, 0.103686, 0.069289, 0.069289, 0.107689, 0.107689, 0.146675, 0.146675, 0.146675, 0.40431, 0.40431, 0.40431, 0.132998, 0.132052, 0.167183, 0.141827, 0.141827, 0.141827]"
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)OC1CCCCC1=O,"[-0.407575, 0.342157, -0.501938, 0.374556, 0.143125, -0.13717, -0.031497, -0.127939, 0.103347, -0.375825, -0.36779, 0.555572, -0.674679, -0.160196, -0.288565, 0.659391, -0.606013, -0.299951, 0.089936, -0.174427, -0.125125, -0.120017, -0.272452, 0.494956, -0.547904, 0.137919, 0.137919, 0.137919, 0.127191, 0.132094, 0.133408, 0.102269, 0.363073, 0.14299, 0.14299, 0.106509, 0.098544, 0.098544, 0.079637, 0.079637, 0.083756, 0.083756, 0.133933, 0.133933]"
O=C(N(OC)Cc1ccccc1)N1C(=O)C[C@@H]1Cc1ccccc1,"[-0.63004, 0.606002, -0.079389, -0.166761, -0.15822, -0.096087, 0.073603, -0.149165, -0.092653, -0.106572, -0.094922, -0.143103, -0.302507, 0.605094, -0.558862, -0.352423, 0.165443, -0.233003, 0.112604, -0.159542, -0.092598, -0.112373, -0.096199, -0.159014, 0.100905, 0.119465, 0.093128, 0.101464, 0.108506, 0.112631, 0.107919, 0.107194, 0.107703, 0.110846, 0.159022, 0.160884, 0.078607, 0.102224, 0.10634, 0.114154, 0.104159, 0.105536, 0.107155, 0.112844]"
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,"[-0.618694, 0.603239, -0.306219, 0.159531, -0.111194, 0.250123, -0.393091, -0.34893, 0.505798, -0.597052, -0.225971, 0.409128, -0.639918, -0.448639, -0.287616, 0.191385, -0.293227, 0.591963, -0.609503, 0.044835, -0.28487, -0.359889, -0.137199, -0.02062, -0.236804, 0.058631, 0.127031, 0.142338, 0.142338, 0.142338, 0.165496, 0.117375, 0.423986, 0.135152, 0.135152, 0.135152, 0.112833, 0.112833, 0.075407, 0.150011, 0.150011, 0.124009, 0.124009, 0.124009, 0.139631, 0.162845, 0.162845]"
O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1ccoc1,"[-0.626565, 0.575333, -0.413009, 0.196153, -0.117339, -0.195505, 0.326363, -0.265663, -0.028, -0.02531, -0.218693, 0.194261, -0.19192, -0.08145, -0.12259, -0.080195, -0.195036, 0.60751, -0.66894, -0.43405, 0.019913, -0.156998, -0.21264, 0.025903, -0.121159, 0.038996, 0.351909, 0.135971, 0.150219, 0.089872, 0.099362, 0.091306, 0.094998, 0.123936, 0.110627, 0.107066, 0.111148, 0.128062, 0.12161, 0.154148, 0.140846, 0.15955]"
Cc1cccc(NC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)c1,"[-0.374915, 0.177515, -0.19503, -0.07751, -0.221843, 0.253616, -0.412404, 0.540831, -0.610457, -0.163988, 0.137641, 0.037982, -0.094595, -0.064398, -0.074587, -0.066977, -0.14993, 1.174887, -0.611325, -0.611325, -0.287925, 0.030423, -0.152063, -0.277356, 0.118676, 0.118676, 0.118676, 0.109154, 0.104587, 0.1174, 0.349963, 0.125113, 0.127591, 0.125465, 0.149861, 0.0873, 0.0873, 0.108079, 0.108079, 0.137811]"
CC1(O)C=COC(COC(=O)c2ccccc2)C1(C)O,"[-0.432868, 0.335651, -0.62547, -0.356312, 0.085789, -0.244588, 0.093988, 0.01891, -0.272355, 0.612806, -0.616924, -0.081931, -0.094284, -0.094815, -0.07236, -0.094815, -0.094284, 0.262395, -0.425338, -0.615184, 0.123338, 0.123338, 0.123338, 0.438582, 0.144642, 0.104559, 0.07729, 0.093164, 0.093164, 0.118651, 0.116832, 0.114605, 0.116832, 0.118651, 0.125346, 0.125346, 0.125346, 0.428969]"
[O-][N+](=O)c1n([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)ccc1,"[-0.437759, 0.579144, -0.483152, 0.062303, -0.026791, 0.023124, -0.075908, 0.260031, -0.204201, -0.084206, 0.005923, 0.333077, -0.547902, -0.118322, -0.285274, 0.325078, -0.426616, -0.42785, 0.111591, -0.580047, 0.008877, -0.166165, -0.174633, 0.108495, 0.151853, 0.140007, 0.144112, 0.130279, 0.139212, 0.133044, 0.132355, 0.130638, 0.136169, 0.07197, 0.431993, 0.159249, 0.153127, 0.167179]"
S(=O)(=O)(N1[C@H](CC(=O)OCC)OC[C@@H]1C)c1ccc(C)cc1,"[1.161802, -0.630528, -0.630528, -0.401865, 0.329233, -0.400312, 0.680357, -0.62848, -0.300281, 0.128388, -0.369058, -0.354489, 0.026081, 0.16584, -0.39137, -0.135774, -0.067417, -0.152263, 0.19773, -0.385927, -0.152263, -0.067417, 0.057102, 0.158461, 0.158461, 0.070172, 0.070172, 0.119626, 0.119626, 0.119626, 0.084751, 0.084751, 0.068915, 0.120113, 0.120113, 0.120113, 0.128738, 0.13118, 0.128901, 0.128901, 0.128901, 0.13118, 0.128738]"
OCC1(Nc2ccccc2F)CC[NH+](C2CC2)C1,"[-0.584761, 0.029248, 0.223332, -0.482531, 0.122224, -0.177391, -0.116021, -0.10054, -0.22923, 0.193215, -0.142873, -0.235778, -0.022297, -0.001562, 0.071972, -0.256183, -0.259334, -0.129246, 0.418181, 0.076166, 0.076166, 0.308936, 0.128332, 0.108502, 0.109945, 0.143035, 0.101374, 0.101374, 0.117093, 0.117093, 0.344038, 0.120824, 0.135345, 0.135345, 0.135345, 0.135345, 0.14266, 0.14266]"
COC(=O)c1sc2nc(OC)nc(-c3ccccc3)c2c1N,"[-0.121634, -0.26707, 0.598192, -0.620492, -0.330989, 0.039068, 0.235491, -0.499382, 0.595767, -0.240533, -0.125161, -0.561792, 0.307247, 0.008921, -0.130603, -0.086111, -0.089444, -0.086111, -0.130603, -0.196179, 0.32919, -0.57932, 0.108063, 0.108063, 0.108063, 0.116362, 0.116362, 0.116362, 0.124546, 0.115932, 0.110309, 0.115932, 0.124546, 0.343506, 0.343506]"
O1[C@]2([C@H](c3ccccc3)[NH2+]CCC2)C[C@@H](c2ccccc2)C1,"[-0.35423, 0.261296, 0.013301, 0.037829, -0.147351, -0.086772, -0.097221, -0.090248, -0.139474, -0.197052, -0.00177, -0.135352, -0.228275, -0.255795, -0.031676, 0.078642, -0.156197, -0.095162, -0.115293, -0.095599, -0.160204, 0.041204, 0.116261, 0.1254, 0.109292, 0.109275, 0.110694, 0.119112, 0.339025, 0.376594, 0.095364, 0.100733, 0.094059, 0.089717, 0.105639, 0.105127, 0.105865, 0.102657, 0.075641, 0.114625, 0.103397, 0.106677, 0.10653, 0.112428, 0.060803, 0.070485]"
CCc1cccc(C)c1-n1nnnc1C(C)(C)[NH+](C)C,"[-0.314168, -0.125648, 0.059518, -0.152668, -0.066737, -0.158708, 0.111779, -0.379797, -0.008107, 0.084802, -0.133915, -0.122042, -0.286073, 0.192028, 0.256088, -0.435692, -0.438228, 0.023686, -0.241836, -0.240031, 0.10475, 0.10475, 0.10475, 0.088316, 0.088316, 0.124312, 0.115604, 0.123659, 0.130488, 0.130488, 0.130488, 0.152199, 0.152199, 0.152199, 0.152199, 0.152199, 0.152199, 0.347526, 0.144851, 0.144851, 0.144851, 0.144851, 0.144851, 0.144851]"
COc1ccc(O)c(CSc2nc(C)cn2C)c1,"[-0.123885, -0.263209, 0.235864, -0.21471, -0.220618, 0.255723, -0.56519, 0.013762, -0.140223, -0.108544, 0.211101, -0.595013, 0.222723, -0.378912, -0.228478, 0.060197, -0.228894, -0.256345, 0.09979, 0.096909, 0.111157, 0.131564, 0.144308, 0.474076, 0.116349, 0.108847, 0.124876, 0.120033, 0.126952, 0.155168, 0.11739, 0.141015, 0.120054, 0.136162]"
CC([NH2+]C(C)c1ccc2ccccc2c1O)C(N)=O,"[-0.393132, 0.078356, -0.267504, 0.182967, -0.398998, -0.102334, -0.122896, -0.18273, 0.084628, -0.147932, -0.09324, -0.093995, -0.13931, -0.057445, 0.240518, -0.479333, 0.60468, -0.674573, -0.685227, 0.139845, 0.139845, 0.139845, 0.134107, 0.332971, 0.332971, 0.100306, 0.132538, 0.132538, 0.132538, 0.121053, 0.114518, 0.118118, 0.110213, 0.111595, 0.123806, 0.442012, 0.39434, 0.39434]"
[O-]C(=O)[C@@]1(Cc2ccccc2)N(CCCC)C(=O)[C@H]1C,"[-0.788423, 0.664375, -0.806758, 0.069187, -0.227304, 0.109544, -0.151487, -0.094402, -0.116921, -0.096561, -0.154041, -0.193999, 0.002605, -0.153082, -0.068422, -0.324372, 0.508112, -0.647557, -0.107144, -0.328205, 0.103628, 0.104395, 0.10324, 0.104644, 0.103588, 0.104085, 0.110838, 0.083613, 0.069655, 0.076732, 0.072811, 0.064842, 0.064447, 0.098706, 0.094736, 0.09702, 0.099952, 0.11713, 0.111402, 0.119391]"
O=C(CC(C(=O)[O-])n1cncn1)c1ccc(Br)cc1,"[-0.554746, 0.497187, -0.295123, -0.013255, 0.682671, -0.77518, -0.799095, 0.136937, 0.115853, -0.520765, 0.149334, -0.316774, -0.05656, -0.076596, -0.140816, 0.130324, -0.136397, -0.140816, -0.076596, 0.134249, 0.134249, 0.091605, 0.14651, 0.142697, 0.131914, 0.138637, 0.138637, 0.131914]"
COc1cc2c(c(F)c1OC)CCC(C(=O)[O-])C2,"[-0.121894, -0.281597, 0.16349, -0.281885, 0.090686, -0.065341, 0.137917, -0.130161, 0.015963, -0.20846, -0.128534, -0.141503, -0.130323, -0.114098, 0.711561, -0.855345, -0.827522, -0.166159, 0.098809, 0.098809, 0.098809, 0.138804, 0.101432, 0.101432, 0.101432, 0.08563, 0.08563, 0.076431, 0.076431, 0.090346, 0.089606, 0.089606]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)C/C=C(/CCC=C(C)C)C,"[1.32724, -0.913414, -0.904564, -0.892246, -0.466774, 1.326483, -0.892693, -0.902726, -0.913354, -0.076352, -0.103547, 0.011879, -0.142361, -0.108752, -0.186796, 0.134828, -0.293813, -0.281726, -0.327901, 0.068307, 0.053661, 0.066518, 0.092576, 0.016831, 0.070696, 0.054016, 0.07773, 0.05096, -0.05227, -0.044756, 0.082428, 0.014719, -0.076525, -0.085974, 0.080112, 0.114834, 0.022727]"
COc1cc(Cl)cc(Cl)c1-c1cc(C(=O)[O-])n(C)n1,"[-0.121225, -0.267789, 0.261527, -0.283416, 0.195369, -0.124141, -0.248783, 0.157711, -0.108146, -0.122116, 0.169791, -0.282783, -0.031478, 0.67551, -0.81795, -0.786913, 0.240801, -0.243141, -0.446905, 0.105112, 0.105112, 0.105112, 0.165962, 0.162371, 0.160704, 0.126568, 0.126568, 0.126568]"
COc1ccccc1N1C(N)=NC(N)=NC12CCCCC2,"[-0.136303, -0.200825, 0.18583, -0.22362, -0.066618, -0.122076, -0.139985, 0.072503, -0.283831, 0.609919, -0.69246, -0.776488, 0.627386, -0.748843, -0.756153, 0.404183, -0.22246, -0.10959, -0.121113, -0.10959, -0.22246, 0.109411, 0.109411, 0.109411, 0.131695, 0.113317, 0.110196, 0.13072, 0.370165, 0.370165, 0.36571, 0.36571, 0.091657, 0.091657, 0.063108, 0.063108, 0.063814, 0.063814, 0.063108, 0.063108, 0.091657, 0.091657]"
c1cn(Cc2nnc3n2CCC3)c(-c2ccc(C3CCCCO3)o2)n1,"[-0.024885, -0.116757, 0.015159, -0.115457, 0.269964, -0.421199, -0.406416, 0.31077, -0.087427, -0.013436, -0.125005, -0.209145, 0.195329, 0.101719, -0.194634, -0.234317, 0.169381, 0.153588, -0.198544, -0.115376, -0.168013, 0.07988, -0.364633, -0.192503, -0.524157, 0.129772, 0.166101, 0.151691, 0.151691, 0.092619, 0.092619, 0.097224, 0.097224, 0.122838, 0.122838, 0.165038, 0.155522, 0.065381, 0.092899, 0.092899, 0.06637, 0.06637, 0.083977, 0.083977, 0.059532, 0.059532]"
O=C(NN=C(C1=C(O)CC(C)(C)CC1=O)C)c1cnccc1,"[-0.656405, 0.544618, -0.243292, -0.320343, 0.327294, -0.342453, 0.415319, -0.483755, -0.309957, 0.259963, -0.391904, -0.390248, -0.320141, 0.502814, -0.635693, -0.432083, -0.098618, 0.104698, -0.409091, 0.118745, -0.133615, -0.050237, 0.328459, 0.471953, 0.134739, 0.136432, 0.117627, 0.11608, 0.104667, 0.112597, 0.111344, 0.116168, 0.129095, 0.117786, 0.146594, 0.160031, 0.154402, 0.104101, 0.09891, 0.136081, 0.147319]"
O=c1nc(-c2ccccc2)[nH]cc1Br,"[-0.696719, 0.567333, -0.561635, 0.408674, -0.020808, -0.108053, -0.092768, -0.076502, -0.092768, -0.108053, -0.263268, 0.09716, -0.113413, -0.076036, 0.118828, 0.117153, 0.115131, 0.117153, 0.118828, 0.372581, 0.177182]"
COC(=O)c1c(Br)ccc(Cl)c1F,"[-0.130108, -0.241118, 0.633167, -0.587111, -0.213939, 0.120601, -0.089308, -0.137141, -0.085955, 0.031012, -0.084933, 0.245304, -0.125442, 0.11882, 0.11882, 0.11882, 0.150119, 0.15839]"
Clc1[n+]([O-])cc(C(=O)NC(c2ccccc2)c2ccccc2)cc1,"[-0.056815, 0.163921, 0.337188, -0.651165, -0.053266, -0.054222, 0.564401, -0.654032, -0.413628, 0.092362, 0.046877, -0.146175, -0.091878, -0.110011, -0.094906, -0.15146, 0.051264, -0.138985, -0.092353, -0.106315, -0.092519, -0.148358, -0.067746, -0.150846, 0.172944, 0.338653, 0.076661, 0.112758, 0.105187, 0.105997, 0.108044, 0.114728, 0.114401, 0.108688, 0.107529, 0.108236, 0.116283, 0.151617, 0.176942]"
CC(=O)Oc1ccc(OC(C)=O)c2c1ncn2C(C)=O,"[-0.51348, 0.729079, -0.607721, -0.291753, 0.188692, -0.181095, -0.18021, 0.185484, -0.281773, 0.728606, -0.521274, -0.586941, 0.022911, 0.062758, -0.43698, 0.189478, -0.126608, 0.658568, -0.506476, -0.574413, 0.176739, 0.176739, 0.176739, 0.157635, 0.150792, 0.176739, 0.176739, 0.176739, 0.153232, 0.173685, 0.173685, 0.173685]"
COc1c(Cl)cc(Cl)cc1C(O)CCO,"[-0.131037, -0.264946, 0.137724, 0.069747, -0.093486, -0.221008, 0.164051, -0.132247, -0.190867, -0.026717, 0.237766, -0.621077, -0.226347, 0.139423, -0.652414, 0.103143, 0.103143, 0.103143, 0.160722, 0.13245, 0.041928, 0.434438, 0.097814, 0.097814, 0.047435, 0.047435, 0.441969]"
P1(O)(N2CC[N+]3(CC[NH2+]CC3)CC2)=NCCCO1,"[1.193526, -0.573739, -0.429289, -0.0229, -0.095049, 0.154616, -0.101717, -0.050969, -0.185624, -0.048065, -0.116284, -0.091288, -0.022592, -0.747106, 0.103976, -0.222097, 0.117827, -0.458254, 0.371588, 0.131623, 0.082805, 0.126715, 0.093429, 0.145489, 0.123388, 0.154521, 0.130023, 0.332051, 0.353399, 0.130869, 0.154743, 0.127436, 0.160321, 0.121475, 0.121467, 0.099393, 0.137166, 0.082573, 0.060512, 0.124316, 0.101237, 0.046323, 0.082164]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)=[NH+]c1cnccc1,"[1.308481, -0.95128, -0.907344, -0.9056, -0.079157, 1.306625, -0.904409, -0.911869, -0.890971, -0.215596, 0.207474, 0.034515, -0.383102, 0.019275, -0.167375, -0.092819, 0.251931, 0.080131, 0.011325, 0.056997, 0.132765]"
CCC(=O)N(c1ccccn1)C(C)C[NH+]1CCCCC1,"[-0.303609, -0.216385, 0.565553, -0.59669, -0.279728, 0.329916, -0.20874, -0.018372, -0.15064, 0.110047, -0.431834, 0.164692, -0.394489, -0.125316, 0.007038, -0.045989, -0.14653, -0.129945, -0.14653, -0.045989, 0.105291, 0.105291, 0.105291, 0.113426, 0.113426, 0.148546, 0.127564, 0.129089, 0.099363, 0.079807, 0.12907, 0.12907, 0.12907, 0.121202, 0.121202, 0.30204, 0.119222, 0.119222, 0.090307, 0.090307, 0.083338, 0.083338, 0.090307, 0.090307, 0.119222, 0.119222]"
COc1cc2cc(CC=C(C)C)c(=O)oc2cc1O,"[-0.126639, -0.228288, 0.134938, -0.252864, -0.026278, -0.071531, -0.078767, -0.128327, -0.217732, 0.190756, -0.378052, -0.378052, 0.577577, -0.657172, -0.258747, 0.257303, -0.358593, 0.277012, -0.528513, 0.108155, 0.108155, 0.108155, 0.149395, 0.135932, 0.093243, 0.093243, 0.097977, 0.115757, 0.115757, 0.115757, 0.115757, 0.115757, 0.115757, 0.188308, 0.47486]"
COc1cccc(OC)c1-c1ccc(C(N)=O)c(N)n1,"[-0.129511, -0.227108, 0.254467, -0.280344, -0.030199, -0.278965, 0.255968, -0.222409, -0.125692, -0.233506, 0.306468, -0.248761, -0.026391, -0.244186, 0.620969, -0.708628, -0.710117, 0.470411, -0.65454, -0.560689, 0.106513, 0.106513, 0.106513, 0.127524, 0.111952, 0.127524, 0.106513, 0.106513, 0.106513, 0.130381, 0.144486, 0.387296, 0.387296, 0.358612, 0.358612]"
CC(CO)C(C)NC(=O)Nc1cccc(Cl)c1Oc1cccnc1,"[-0.359472, -0.018787, 0.104419, -0.652439, 0.188317, -0.391818, -0.459434, 0.715651, -0.727876, -0.458733, 0.181788, -0.204548, -0.058192, -0.184143, 0.065168, -0.0957, 0.075431, -0.223761, 0.21549, -0.167466, -0.10293, 0.065923, -0.401705, -0.005945, 0.10946, 0.10946, 0.10946, 0.061873, 0.049763, 0.049763, 0.447714, 0.050442, 0.121914, 0.121914, 0.121914, 0.33403, 0.344494, 0.124759, 0.118868, 0.136439, 0.141612, 0.130927, 0.093966, 0.12199]"
O=C([O-])c1cnn(-c2ccccc2O)c1-c1cccs1,"[-0.831629, 0.726629, -0.823065, -0.204485, 0.006314, -0.394546, 0.115456, -0.011672, -0.131843, -0.12532, -0.063113, -0.213374, 0.265009, -0.514237, 0.094656, -0.042772, -0.143508, -0.112396, -0.184741, 0.089923, 0.142572, 0.132442, 0.114354, 0.112061, 0.14134, 0.427362, 0.128565, 0.132861, 0.167157]"
CNc1nc2c(=O)n(C)c(=O)n(C)c2n1C1CCCCC1,"[-0.159732, -0.43993, 0.448262, -0.550623, -0.101908, 0.493638, -0.644531, -0.168854, -0.200847, 0.586194, -0.642598, -0.108102, -0.219862, 0.222665, -0.159603, 0.135414, -0.194637, -0.116113, -0.129154, -0.116113, -0.194637, 0.098964, 0.098964, 0.098964, 0.339329, 0.124946, 0.124946, 0.124946, 0.128742, 0.128742, 0.128742, 0.064829, 0.088761, 0.088761, 0.07468, 0.07468, 0.072595, 0.072595, 0.07468, 0.07468, 0.088761, 0.088761]"
Cc1noc(C)c1CC(=O)NS(=O)(=O)N(C)Cc1ccccc1,"[-0.382235, 0.255113, -0.395379, -0.094297, 0.266518, -0.408169, -0.131956, -0.273801, 0.64349, -0.591721, -0.583791, 1.28222, -0.601958, -0.601958, -0.25243, -0.212917, -0.056643, 0.078189, -0.147024, -0.095628, -0.108001, -0.095628, -0.147024, 0.139414, 0.139414, 0.139414, 0.150747, 0.150747, 0.150747, 0.15407, 0.15407, 0.394855, 0.115026, 0.115026, 0.115026, 0.098021, 0.098021, 0.110044, 0.106791, 0.106765, 0.106791, 0.110044]"
Cc1cnc2cc(Cl)ccc2c1SCC(=O)[O-],"[-0.377875, 0.095566, 0.077674, -0.434632, 0.226999, -0.237196, 0.171491, -0.13615, -0.148418, -0.100451, -0.005262, -0.000496, -0.073235, -0.291177, 0.750203, -0.820894, -0.834402, 0.124906, 0.124906, 0.124906, 0.103373, 0.144769, 0.141333, 0.107894, 0.133084, 0.133084]"
CC(C)n1[nH]c(=O)c2c(C3CCCCC3)c3sc(=O)[nH]c3nc12,"[-0.393999, 0.209767, -0.385965, -0.058874, -0.351554, 0.537837, -0.660017, -0.25766, 0.139893, -0.010454, -0.1546, -0.120386, -0.126321, -0.121653, -0.151889, -0.152043, -0.026016, 0.527588, -0.579817, -0.394793, 0.376467, -0.461394, 0.294377, 0.116972, 0.119321, 0.104715, 0.04791, 0.114446, 0.127879, 0.131136, 0.361258, 0.071613, 0.080462, 0.068392, 0.070459, 0.071111, 0.066648, 0.071095, 0.071184, 0.071184, 0.079874, 0.067523, 0.408328]"
Clc1nccc(Br)c1Br,"[-0.100661, 0.274169, -0.400473, 0.141863, -0.180072, 0.124137, -0.060322, -0.04116, -0.046294, 0.118908, 0.169905]"
CNC(=O)c1sc2ccccc2c1C1C[NH2+]CCO1,"[-0.1548, -0.333444, 0.557906, -0.672114, -0.149025, 0.0332, 0.015763, -0.137308, -0.092032, -0.103717, -0.126127, 0.015752, -0.03061, 0.145599, -0.071031, -0.180595, -0.044087, 0.025019, -0.326109, 0.108601, 0.108601, 0.108601, 0.352155, 0.128052, 0.113566, 0.112029, 0.112959, 0.082082, 0.117314, 0.117314, 0.369961, 0.369961, 0.121741, 0.121741, 0.091544, 0.091544]"
S1(=O)(=O)n2c(ccc2)C(CC([O-])=O)Nc2c1cccc2,"[1.194125, -0.631665, -0.602154, -0.19979, 0.082895, -0.221432, -0.190136, -0.058441, 0.135836, -0.323494, 0.746266, -0.837068, -0.829436, -0.415048, 0.276375, -0.259838, -0.067825, -0.138114, -0.042647, -0.20863, 0.138795, 0.143259, 0.131397, 0.058227, 0.139194, 0.11843, 0.348911, 0.125144, 0.121078, 0.118945, 0.146841]"
CC(=O)c1nn(-c2ccccc2)c(=O)n1-c1ccc(Cl)c(Cl)c1,"[-0.490209, 0.517003, -0.480425, 0.170947, -0.324785, -0.018423, 0.174497, -0.182391, -0.077494, -0.113058, -0.077494, -0.182391, 0.566579, -0.583635, -0.191653, 0.197531, -0.153982, -0.117783, 0.08492, -0.101253, 0.109792, -0.091996, -0.214984, 0.175277, 0.175277, 0.175277, 0.121318, 0.116047, 0.109362, 0.116047, 0.121318, 0.147237, 0.159624, 0.163905]"
CC1=CC(CO)C(C(C)C)CC1Cc1nnc(C)o1,"[-0.376207, 0.102355, -0.222863, -0.026245, 0.109546, -0.636429, -0.028899, 0.090195, -0.357885, -0.360719, -0.192299, 0.008176, -0.267601, 0.426332, -0.391528, -0.409688, 0.481306, -0.452576, -0.24196, 0.117804, 0.119496, 0.11735, 0.08959, 0.065734, 0.041599, 0.053193, 0.43467, 0.057195, 0.039719, 0.09974, 0.106202, 0.103331, 0.100611, 0.103901, 0.100796, 0.067738, 0.085231, 0.070218, 0.128934, 0.137108, 0.168935, 0.169495, 0.168399]"
COC(=O)C1(C)CCC(c2ccc(OC)cc2)CC1=O,"[-0.132445, -0.22357, 0.598493, -0.613834, -0.059161, -0.363514, -0.151585, -0.165309, 0.014801, 0.040138, -0.1225, -0.230958, 0.255903, -0.256216, -0.128265, -0.230958, -0.1225, -0.2993, 0.521843, -0.548794, 0.116042, 0.116042, 0.116042, 0.127121, 0.127121, 0.127121, 0.092571, 0.092571, 0.088709, 0.088709, 0.070024, 0.111491, 0.128401, 0.105199, 0.105199, 0.105199, 0.128401, 0.111491, 0.130137, 0.130137]"
N#Cc1ccc(I)c(F)c1N,"[-0.54464, 0.341634, -0.095601, -0.088809, -0.159202, -0.035984, -0.046646, 0.136309, -0.127196, 0.209281, -0.622133, 0.137541, 0.134158, 0.380644, 0.380644]"
Clc1cc2c(cc1)N1C(CN=C2Cc2ccccc2)C[NH+](C)CC1,"[-0.150499, 0.134437, -0.171265, -0.066128, 0.154104, -0.180004, -0.138384, -0.21596, 0.095183, -0.034275, -0.449313, 0.29176, -0.252727, 0.119807, -0.157319, -0.093171, -0.109982, -0.092158, -0.149185, -0.104936, 0.043512, -0.246364, -0.067028, -0.06215, 0.114442, 0.133494, 0.139834, 0.066937, 0.091268, 0.086718, 0.112795, 0.113517, 0.111203, 0.107729, 0.104582, 0.107106, 0.101581, 0.12793, 0.138657, 0.348511, 0.141328, 0.142627, 0.147773, 0.137179, 0.127718, 0.109372, 0.089745]"
CCOC(C)(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12,"[-0.369762, 0.125659, -0.376769, 0.3245, -0.428293, -0.428293, 0.171915, -0.630506, -0.209083, -0.096826, 0.238845, -0.16937, -0.140468, -0.243231, -0.081444, -0.057593, 0.013956, -0.313538, 0.636492, -0.668866, -0.241011, 0.208453, 0.111916, 0.111916, 0.111916, 0.048988, 0.048988, 0.124248, 0.124248, 0.124248, 0.124248, 0.124248, 0.124248, 0.038595, 0.390545, 0.100987, 0.100987, 0.114702, 0.114702, 0.114702, 0.141138, 0.129365, 0.143018, 0.167282]"
O=c1[nH]nc(CC2=c3ccccc3=NC2)n1-c1cccc(F)c1,"[-0.690932, 0.619663, -0.257292, -0.363841, 0.316861, -0.258268, 0.1169, -0.054448, -0.10657, -0.104348, -0.044131, -0.188537, 0.258247, -0.559204, -0.070291, -0.225681, 0.229365, -0.207074, -0.042393, -0.241203, 0.320295, -0.164323, -0.313625, 0.39315, 0.147273, 0.147273, 0.117983, 0.116039, 0.119347, 0.126519, 0.137743, 0.137743, 0.142466, 0.124354, 0.152625, 0.168314]"
CCOc1ccsc1NC(=O)Nc1cccc(F)c1,"[-0.375085, 0.121287, -0.255801, 0.135778, -0.232676, -0.202338, 0.018369, 0.03408, -0.415883, 0.695945, -0.657558, -0.456807, 0.290527, -0.240219, -0.043299, -0.278065, 0.315279, -0.171387, -0.355952, 0.11777, 0.11777, 0.11777, 0.066899, 0.066899, 0.146763, 0.162805, 0.36246, 0.365647, 0.117745, 0.114906, 0.142866, 0.173507]"
FC(C(F)(F)F)C(F)(F)I,"[-0.125252, -0.097496, 0.726711, -0.234774, -0.234774, -0.234774, 0.456098, -0.178815, -0.178815, -0.092993, 0.194885]"
COc1c(C2([NH3+])CCC2)ccc(C)c1Br,"[-0.137116, -0.239788, 0.17641, -0.087297, 0.290187, -0.510187, -0.226826, -0.128353, -0.226826, -0.131947, -0.159575, 0.137403, -0.368266, -0.06538, -0.079827, 0.102594, 0.102594, 0.102594, 0.403871, 0.403871, 0.403871, 0.109188, 0.109188, 0.086101, 0.086101, 0.109188, 0.109188, 0.135547, 0.122363, 0.12371, 0.12371, 0.12371]"
CC(C)(C)c1nc([NH+]=C(N)N)sc1Br,"[-0.380326, 0.231997, -0.380326, -0.380326, 0.154493, -0.439756, 0.324243, -0.424001, 0.699281, -0.680652, -0.680652, 0.03139, -0.098929, -0.009815, 0.109853, 0.109853, 0.109853, 0.109853, 0.109853, 0.109853, 0.109853, 0.109853, 0.109853, 0.405128, 0.409895, 0.409895, 0.409895, 0.409895]"
COc1ccc2nc(C)cc(C)c2c1CC(C)C[NH3+],"[-0.138928, -0.197192, 0.195876, -0.200273, -0.15007, 0.195614, -0.534372, 0.349229, -0.411757, -0.270734, 0.179595, -0.376529, -0.071644, -0.032638, -0.198225, 0.04475, -0.373497, 0.014551, -0.435214, 0.106454, 0.106454, 0.106454, 0.134447, 0.116801, 0.130481, 0.130481, 0.130481, 0.131947, 0.127023, 0.127023, 0.127023, 0.084193, 0.084193, 0.064804, 0.111889, 0.111889, 0.111889, 0.096504, 0.096504, 0.391508, 0.391508, 0.391508]"
O=C([O-])Cc1c2ccccc2c(CC(=O)[O-])c2ccccc12,"[-0.820356, 0.74859, -0.851016, -0.320976, 0.039484, 0.011711, -0.137841, -0.102519, -0.102519, -0.137841, 0.011711, 0.039484, -0.320976, 0.74859, -0.820356, -0.851016, 0.011711, -0.137841, -0.102519, -0.102519, -0.137841, 0.011711, 0.119912, 0.119912, 0.101585, 0.10929, 0.10929, 0.101585, 0.119912, 0.119912, 0.101585, 0.10929, 0.10929, 0.101585]"
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,"[-0.70748, 0.542663, -0.093692, -0.219145, 0.088747, -0.217857, -0.128515, -0.030493, -0.040581, 0.105694, -0.385558, -0.163981, -0.258872, -0.149665, -0.175848, 0.09259, -0.361197, 0.221023, -0.65464, -0.204088, -0.153619, -0.050706, 0.116433, 0.116433, 0.116433, 0.108686, 0.082021, 0.082021, 0.060707, 0.057947, 0.115342, 0.115342, 0.115342, 0.088208, 0.088208, 0.125219, 0.125219, 0.074055, 0.074055, 0.07181, 0.07181, 0.105182, 0.105182, 0.105182, 0.021099, 0.438646, 0.08137, 0.08137, 0.073252, 0.073252, 0.055389]"
Cc1cc(Cl)c(NS(=O)(=O)c2cccnc2)c2cccnc12,"[-0.372653, 0.123804, -0.209311, 0.075466, -0.092751, 0.120194, -0.574494, 1.212019, -0.627397, -0.627397, -0.178061, -0.012989, -0.122926, 0.141352, -0.383702, 0.123796, -0.029725, -0.060389, -0.140476, 0.117587, -0.407001, 0.152745, 0.124784, 0.124784, 0.124784, 0.145407, 0.386118, 0.141388, 0.14871, 0.108855, 0.117977, 0.125089, 0.133273, 0.091137]"
C#CCC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,"[-0.435538, 0.031822, -0.141026, -0.008772, -0.251737, 0.297501, -0.193548, 0.032253, -0.079555, -0.344666, 0.567316, -0.654816, -0.469122, 0.668685, -0.68253, -0.34255, 0.126205, 0.05542, -0.630357, 0.281873, 0.115563, 0.115563, 0.08144, 0.116214, 0.116214, 0.067957, 0.138285, 0.124537, 0.124537, 0.124537, 0.400253, 0.067753, 0.074902, 0.074902, 0.430486]"
Cc1c(C=Cc2nc(-c3ccc(C#N)cn3)no2)cnn1C,"[-0.40398, 0.173742, -0.101357, -0.003173, -0.266235, 0.430193, -0.523238, 0.285527, 0.202552, -0.127107, -0.039146, 0.004294, 0.31771, -0.481758, 0.100026, -0.375058, -0.323909, -0.075546, -0.010174, -0.419198, 0.175467, -0.254789, 0.147534, 0.147534, 0.147534, 0.12043, 0.161038, 0.141168, 0.166866, 0.132738, 0.146055, 0.134753, 0.134753, 0.134753]"
Nc1[nH+]c2ccccc2cc1COCc1ccco1,"[-0.627169, 0.453361, -0.32022, 0.212589, -0.202958, -0.054306, -0.112566, -0.11553, -0.003616, -0.078263, -0.079772, 0.027545, -0.28714, -0.0046, 0.186421, -0.264405, -0.202929, 0.010802, -0.182352, 0.406404, 0.406404, 0.385289, 0.152652, 0.117, 0.118299, 0.128711, 0.138613, 0.09668, 0.09668, 0.083076, 0.083076, 0.156442, 0.149048, 0.126736]"
CC1C[NH2+]C(C)(C)CN1C(=O)C1(c2ccccc2)CC1,"[-0.385148, 0.147738, -0.050062, -0.264123, 0.328779, -0.427357, -0.422435, -0.123344, -0.190914, 0.501764, -0.641249, -0.014722, 0.055693, -0.139634, -0.08564, -0.104051, -0.089105, -0.144544, -0.229676, -0.228554, 0.112273, 0.129667, 0.130345, 0.090908, 0.129705, 0.084098, 0.367957, 0.370554, 0.136753, 0.138309, 0.141571, 0.146116, 0.100908, 0.140957, 0.111297, 0.11477, 0.111124, 0.11128, 0.109025, 0.11022, 0.113797, 0.121274, 0.127951, 0.126314, 0.129409]"
O=C(C1C=CC=N1)N(CCCN1C=NCC1)Cc1cccnc1,"[-0.657093, 0.505727, 0.006954, -0.092035, -0.171248, 0.142262, -0.412936, -0.135083, -0.02046, -0.177851, -0.031527, -0.155738, 0.194455, -0.579161, 0.021831, -0.047663, -0.076886, 0.035629, -0.077801, -0.129504, 0.100748, -0.427999, 0.0477, 0.147239, 0.135278, 0.14498, 0.122149, 0.082583, 0.082583, 0.088046, 0.088046, 0.078779, 0.078779, 0.130148, 0.080986, 0.080986, 0.079868, 0.079868, 0.104627, 0.104627, 0.106272, 0.126449, 0.091771, 0.103613]"
CCc1nc(NC)n2c(=O)n(CC(=O)[O-])nc2c1C,"[-0.313209, -0.136078, 0.246959, -0.57876, 0.519832, -0.351055, -0.156977, -0.251415, 0.562603, -0.622776, 0.002732, -0.198849, 0.722363, -0.7868, -0.830033, -0.467233, 0.289129, -0.085156, -0.336446, 0.104801, 0.104801, 0.104801, 0.089146, 0.089146, 0.330804, 0.105021, 0.105021, 0.105021, 0.136152, 0.136152, 0.120101, 0.120101, 0.120101]"
[NH3+]CC(=O)Nc1ccc(Br)c2ccnc(C(=O)[O-])c12,"[-0.412111, -0.10122, 0.58183, -0.667967, -0.418787, 0.188329, -0.14527, -0.105389, 0.060547, -0.103878, 0.074121, -0.18182, 0.108958, -0.422895, 0.117188, 0.635011, -0.721475, -0.767706, -0.060634, 0.385178, 0.385178, 0.385178, 0.142511, 0.142511, 0.370666, 0.157407, 0.146899, 0.124274, 0.103365]"
ClC1(Cl)CC1CSc1nn2cnnc2o1,"[-0.14041, 0.241783, -0.14041, -0.31694, -0.060811, -0.15322, 0.032886, 0.308846, -0.341176, 0.076795, 0.081624, -0.326537, -0.428718, 0.428488, -0.187667, 0.165159, 0.165159, 0.13529, 0.131975, 0.131975, 0.195909]"
O=C(CCc1[nH+]c2ccccc2oc1=O)OCc1ccccc1,"[-0.579843, 0.664448, -0.282105, -0.208375, 0.236916, -0.124173, 0.098161, -0.142654, -0.086623, -0.023994, -0.187753, 0.212187, -0.197925, 0.524853, -0.463875, -0.303668, 0.03049, 0.05285, -0.142475, -0.095407, -0.098231, -0.095407, -0.142475, 0.149695, 0.149695, 0.154187, 0.154187, 0.405887, 0.175843, 0.135139, 0.130385, 0.173081, 0.09124, 0.09124, 0.110962, 0.10742, 0.107734, 0.10742, 0.110962]"
COC(Cn1nnc2ccccc12)c1ccccc1,"[-0.13302, -0.296545, 0.129605, -0.122646, 0.121932, -0.162985, -0.354326, 0.129053, -0.136966, -0.102578, -0.079692, -0.160093, 0.066753, 0.029542, -0.140435, -0.09351, -0.106224, -0.09351, -0.140435, 0.096765, 0.096765, 0.096765, 0.058436, 0.123867, 0.123867, 0.13464, 0.117635, 0.120409, 0.131336, 0.112453, 0.107637, 0.105415, 0.107637, 0.112453]"
CCOC(=O)c1cnc(-c2ccccc2)nc1OCC,"[-0.366738, 0.126816, -0.288057, 0.625337, -0.617858, -0.272492, 0.170754, -0.46183, 0.418678, -0.019366, -0.096444, -0.098283, -0.076579, -0.097273, -0.101062, -0.489445, 0.458709, -0.2372, 0.118933, -0.36434, 0.117564, 0.122602, 0.11821, 0.069053, 0.071905, 0.114413, 0.095272, 0.114735, 0.112075, 0.113922, 0.108364, 0.07701, 0.076532, 0.120048, 0.117975, 0.118062]"
Cc1cc(Cl)nc(Cl)c1C(=O)N1CCOCC1,"[-0.385557, 0.245874, -0.259869, 0.339158, -0.111653, -0.454085, 0.298646, -0.081686, -0.211967, 0.504305, -0.656124, -0.152938, -0.067848, 0.050223, -0.352839, 0.050223, -0.067848, 0.142801, 0.142801, 0.142801, 0.167982, 0.101553, 0.101553, 0.077848, 0.077848, 0.077848, 0.077848, 0.101553, 0.101553]"
CCOC(=O)CN(C(=O)Oc1ccccc1)C(C)C,"[-0.36429, 0.12368, -0.296939, 0.62864, -0.584088, -0.192008, -0.225032, 0.691299, -0.67809, -0.284773, 0.260511, -0.208537, -0.074631, -0.120387, -0.074631, -0.208537, 0.234016, -0.397426, -0.397426, 0.118721, 0.118721, 0.118721, 0.071975, 0.071975, 0.149832, 0.149832, 0.139959, 0.111692, 0.109195, 0.111692, 0.139959, 0.066954, 0.114903, 0.114903, 0.114903, 0.114903, 0.114903, 0.114903]"
CC(=O)Nc1ccc2c(c1)C([NH+](C)C)c1ccccc1-2,"[-0.486225, 0.679099, -0.721401, -0.424008, 0.242959, -0.198035, -0.109656, -0.006998, 0.018746, -0.232334, 0.026856, 0.059236, -0.242904, -0.242904, -0.00785, -0.127443, -0.107046, -0.08964, -0.139865, 0.025215, 0.165844, 0.165844, 0.165844, 0.365765, 0.121441, 0.124058, 0.162983, 0.142637, 0.334145, 0.145056, 0.145056, 0.145056, 0.145056, 0.145056, 0.145056, 0.124635, 0.109589, 0.110926, 0.120151]"
O=S(=O)(c1ccccc1)c1nn(C2CCC[NH2+]C2)c2cccnc12,"[-0.650154, 1.105591, -0.650154, -0.120393, -0.072243, -0.087683, -0.049008, -0.087683, -0.072243, -0.097391, -0.271187, 0.121804, 0.06923, -0.187593, -0.151842, -0.003958, -0.170082, -0.069486, 0.0602, -0.104254, -0.125373, 0.100085, -0.335145, 0.11899, 0.126161, 0.126422, 0.117164, 0.126422, 0.126161, 0.115492, 0.098008, 0.098008, 0.100714, 0.100714, 0.106553, 0.106553, 0.371464, 0.371464, 0.123623, 0.123623, 0.148995, 0.140774, 0.101654]"
COC(=O)Nc1ccc2c3c(cccc13)S(=O)(=O)N2,"[-0.121035, -0.300067, 0.744197, -0.652541, -0.454913, 0.182612, -0.184505, -0.183772, 0.194194, -0.037594, -0.150777, -0.049672, -0.090345, -0.103426, 0.005722, 1.252691, -0.646458, -0.646458, -0.533796, 0.109285, 0.109285, 0.109285, 0.351045, 0.124879, 0.143936, 0.142437, 0.130313, 0.151116, 0.404362]"
COc1cc(C)cc(C)c1S(=O)(=O)N(C)CC(=O)[O-],"[-0.133379, -0.19681, 0.293603, -0.31624, 0.237516, -0.381801, -0.265347, 0.216283, -0.379344, -0.321485, 1.151934, -0.646761, -0.646761, -0.256408, -0.215907, -0.169579, 0.721205, -0.832648, -0.803723, 0.114189, 0.114189, 0.114189, 0.149763, 0.129524, 0.129524, 0.129524, 0.127936, 0.127275, 0.127275, 0.127275, 0.116808, 0.116808, 0.116808, 0.102283, 0.102283]"
Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,"[-0.385612, 0.198178, -0.150757, -0.07114, -0.13873, 1.139576, -0.662801, -0.680902, -0.309702, -0.169449, 0.253505, -0.445731, 0.181408, -0.163879, -0.097397, -0.096692, -0.128816, -0.013745, -0.019995, -0.070963, -0.155066, 0.128301, 0.126312, 0.130614, 0.131114, 0.128172, 0.175926, 0.170514, 0.131391, 0.117737, 0.132709, 0.11379, 0.11645, 0.128877, 0.126775, 0.130029]"
OC(c1ccccc1)(c1ccccc1)C(F)(F)F,"[-0.573852, 0.106646, 0.018371, -0.129684, -0.0907, -0.100106, -0.0907, -0.129684, 0.018371, -0.129684, -0.0907, -0.100106, -0.0907, -0.129684, 0.694371, -0.243805, -0.243805, -0.243805, 0.438675, 0.113739, 0.110034, 0.107745, 0.110034, 0.113739, 0.113739, 0.110034, 0.107745, 0.110034, 0.113739]"
Cc1nn(-c2ccccc2)c2c1CC(C(=O)[O-])CN2C,"[-0.375607, 0.226957, -0.537083, 0.06001, 0.150625, -0.167295, -0.079996, -0.105524, -0.079996, -0.167295, 0.169527, -0.16845, -0.124623, -0.137124, 0.71576, -0.81856, -0.845071, -0.033506, -0.173542, -0.218574, 0.129888, 0.129888, 0.129888, 0.125719, 0.114818, 0.110669, 0.114818, 0.125719, 0.088068, 0.088068, 0.097116, 0.074276, 0.074276, 0.102053, 0.102053, 0.102053]"
CCc1[nH]nc(C(=O)N2CC([NH+]3CCCCC3C)C2)c1C,"[-0.321831, -0.12136, 0.116905, -0.119749, -0.312341, -0.03763, 0.49901, -0.638875, -0.167382, -0.087737, 0.073873, -0.071897, -0.037223, -0.146366, -0.119173, -0.189979, 0.165017, -0.40405, -0.087737, -0.004621, -0.343801, 0.107077, 0.107077, 0.107077, 0.093183, 0.093183, 0.359219, 0.105657, 0.105657, 0.128213, 0.325105, 0.117939, 0.117939, 0.092692, 0.092692, 0.076647, 0.076647, 0.098626, 0.098626, 0.092313, 0.132998, 0.132998, 0.132998, 0.105657, 0.105657, 0.117023, 0.117023, 0.117023]"
Cc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1C,"[-0.364614, 0.093208, -0.140396, -0.188816, 0.165638, -0.122315, -0.036241, -0.026631, -0.138751, 0.326927, -0.363693, 0.255878, -0.384322, -0.267151, 0.367163, -0.597144, 0.512988, -0.680192, -0.247696, 0.116123, -0.369047, 0.117485, 0.117485, 0.117485, 0.111665, 0.124749, 0.103341, 0.103341, 0.109443, 0.109443, 0.159204, 0.141569, 0.141569, 0.141569, 0.127334, 0.121134, 0.121134, 0.121134]"
s1c(C(=O)OCC)c(N)c2c(=O)oc(-c3ccc(F)cc3)cc12,"[0.093411, -0.33305, 0.598786, -0.635098, -0.301081, 0.12905, -0.364398, 0.343564, -0.589414, -0.260923, 0.610868, -0.614721, -0.252087, 0.289458, -0.029181, -0.077655, -0.228183, 0.312253, -0.165342, -0.228183, -0.077655, -0.290306, 0.113044, 0.064976, 0.064976, 0.117494, 0.117494, 0.117494, 0.361661, 0.361661, 0.127158, 0.157065, 0.157065, 0.127158, 0.182643]"
C=C1CC[C@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@@H]2C(=C)[C@@H](O)C[C@@H]12,"[-0.423549, 0.133756, -0.1743, -0.133241, -0.122866, 0.152648, -0.292422, 0.562179, -0.591968, 0.15473, -0.568362, 0.034303, -0.600742, -0.09381, 0.063821, -0.381519, 0.235267, -0.659216, -0.223215, -0.021701, 0.138708, 0.138708, 0.089505, 0.089505, 0.081503, 0.081503, 0.098658, 0.063206, 0.431032, 0.090113, 0.090113, 0.444659, 0.094824, 0.143308, 0.143308, 0.035852, 0.427144, 0.095955, 0.095955, 0.076649]"
CCCCN(CCO)c1cc(N2CCOCC2)nc2ncnn12,"[-0.326224, -0.069957, -0.15938, -0.038996, -0.10341, -0.08275, 0.106655, -0.628203, 0.321638, -0.458171, 0.405501, -0.123159, -0.06061, 0.049814, -0.356993, 0.049814, -0.06061, -0.618931, 0.46418, -0.650739, 0.189544, -0.328732, 0.013517, 0.099066, 0.099066, 0.099066, 0.068103, 0.068103, 0.082304, 0.082304, 0.09297, 0.09297, 0.087593, 0.087593, 0.0587, 0.0587, 0.436764, 0.135701, 0.093203, 0.093203, 0.075304, 0.075304, 0.075304, 0.075304, 0.093203, 0.093203, 0.143171]"
CCn1c(=O)c2ccn(CC(=O)NC3CCCCC3)c2n(CC)c1=O,"[-0.354813, 0.047563, -0.231772, 0.531188, -0.645187, -0.247073, -0.194721, -0.087996, 0.010291, -0.192326, 0.579586, -0.68008, -0.445092, 0.180263, -0.181976, -0.115832, -0.125914, -0.115832, -0.181976, 0.225769, -0.180421, 0.021686, -0.359903, 0.597013, -0.651728, 0.116299, 0.116299, 0.116299, 0.083803, 0.083803, 0.147409, 0.14369, 0.146349, 0.146349, 0.364468, 0.052839, 0.078897, 0.078897, 0.066428, 0.066428, 0.066501, 0.066501, 0.066428, 0.066428, 0.078897, 0.078897, 0.102472, 0.102472, 0.120811, 0.120811, 0.120811]"
S1C([C@@H]([NH3+])CSC)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.093376, -0.099706, 0.190215, -0.456144, -0.239225, -0.108655, -0.366121, 0.001046, 0.691026, -0.794109, -0.776152, -0.240903, 0.554518, -0.507655, -0.243854, 0.318731, -0.641969, -0.414703, 0.087262, 0.099016, 0.388398, 0.379817, 0.406032, 0.149945, 0.146228, 0.152054, 0.140656, 0.14799, 0.163508, 0.04937, 0.440445, 0.121089, 0.120448, 0.128263, 0.106516]"
C=[S@](=O)(NC(=O)c1ccccc1)c1ccccc1,"[-0.872503, 1.1221, -0.716965, -0.537782, 0.586155, -0.622591, -0.06386, -0.102983, -0.092336, -0.075469, -0.092336, -0.102983, -0.097483, -0.07913, -0.08879, -0.058854, -0.08879, -0.07913, 0.240856, 0.240856, 0.39152, 0.121746, 0.115704, 0.110226, 0.115704, 0.121746, 0.122438, 0.121511, 0.117473, 0.121511, 0.122438]"
Cc1cc2n(n1)C(O)C(n1nc3ccccc3n1)C(c1ccccc1)N2,"[-0.385897, 0.295305, -0.437254, 0.305939, -0.043288, -0.512923, 0.298472, -0.608463, -0.05588, 0.298099, -0.380858, 0.138159, -0.151384, -0.086311, -0.086311, -0.151384, 0.138159, -0.380858, 0.088624, 0.045345, -0.137685, -0.090578, -0.104796, -0.090578, -0.137685, -0.422173, 0.130717, 0.130717, 0.130717, 0.173095, 0.060914, 0.444417, 0.128307, 0.130606, 0.115369, 0.115369, 0.130606, 0.060417, 0.111848, 0.109011, 0.108171, 0.109011, 0.111848, 0.35506]"
CCC(C)n1ncc(C(=O)C(C#N)c2nc(C)cs2)c1C1CC1,"[-0.319651, -0.133007, 0.134341, -0.379212, 0.100292, -0.352422, 0.001489, -0.231173, 0.467108, -0.508882, -0.194817, 0.36452, -0.496796, 0.189011, -0.454588, 0.290384, -0.393277, -0.288327, 0.085419, 0.15932, -0.06475, -0.217892, -0.217892, 0.105529, 0.105529, 0.105529, 0.08098, 0.08098, 0.070227, 0.120778, 0.120778, 0.120778, 0.154689, 0.202634, 0.133427, 0.133427, 0.133427, 0.190157, 0.107139, 0.123698, 0.123698, 0.123698, 0.123698]"
O=C([O-])c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2,"[-0.787604, 0.69391, -0.790411, -0.218038, 0.10464, 0.046502, -0.1336, -0.141391, 0.409077, -0.65882, -0.137685, -0.08298, -0.127693, -0.057651, -0.200582, 0.232594, -0.322887, 0.21545, -0.159855, -0.116737, -0.113296, -0.175502, 0.108903, 0.105819, 0.112602, 0.114395, 0.134827, 0.319527, 0.084938, 0.084938, 0.065399, 0.065399, 0.068486, 0.068486, 0.09442, 0.09442]"
O1N=C(c2ccc(C)cc2)C[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,"[-0.227035, -0.290792, 0.213711, 0.00818, -0.114503, -0.161818, 0.174111, -0.378917, -0.161818, -0.114503, -0.319739, 0.382991, -0.380109, 0.120847, 0.08226, -0.630731, 0.140041, -0.621295, 0.120847, -0.614219, 0.071055, -0.587649, 0.112048, 0.118741, 0.121922, 0.121922, 0.121922, 0.118741, 0.112048, 0.157146, 0.157146, 0.06166, 0.066529, 0.066529, 0.44074, 0.060731, 0.432487, 0.06166, 0.431777, 0.086247, 0.439089]"
[O-]C(=O)C(N1C(=O)c2c3c(ccc2)cccc3C1=O)c1ccccc1,"[-0.787725, 0.676742, -0.800247, -0.035936, -0.229786, 0.527455, -0.59321, -0.105685, 0.041623, 0.057717, -0.093325, -0.095826, -0.047872, -0.092374, -0.100069, -0.041651, -0.110855, 0.513435, -0.570761, 0.058524, -0.136908, -0.10244, -0.113916, -0.096197, -0.151724, 0.118527, 0.131297, 0.126484, 0.124171, 0.131435, 0.127564, 0.125475, 0.116187, 0.107391, 0.107897, 0.108597, 0.105985]"
CC(C)([NH3+])c1cc(Br)c(F)c(F)c1F,"[-0.438092, 0.382047, -0.438092, -0.495976, -0.078372, -0.165808, 0.000678, -0.067602, 0.157974, -0.110574, 0.080216, -0.0978, 0.162191, -0.110511, 0.1413, 0.1413, 0.1413, 0.1413, 0.1413, 0.1413, 0.401873, 0.401873, 0.401873, 0.166296]"
O=C1c2n3c(nc2[N][C](c2ccc(C)cc2)N2[C@H]1CCC2)cccc3,"[-0.554019, 0.395072, -0.165348, 0.032931, 0.339527, -0.647666, 0.369227, -0.606857, 0.3692, -0.027925, -0.120563, -0.152383, 0.162077, -0.37775, -0.152383, -0.120563, -0.102124, 0.044395, -0.163341, -0.135284, -0.023658, -0.205731, -0.039245, -0.168514, 0.026695, 0.119944, 0.116174, 0.120382, 0.120382, 0.120382, 0.116174, 0.119944, 0.089306, 0.092677, 0.092677, 0.091319, 0.091319, 0.088536, 0.088536, 0.154325, 0.130802, 0.141142, 0.130206]"
Clc1ccc([C@H]2N(S(=O)(=O)C)N=C3[C@H]2CCCC3)cc1,"[-0.158024, 0.151914, -0.158047, -0.115451, 0.0432, 0.054454, -0.198676, 1.252052, -0.658223, -0.658223, -0.56229, -0.376985, 0.26812, -0.075628, -0.136333, -0.115601, -0.12279, -0.200483, -0.115451, -0.158047, 0.136008, 0.120736, 0.085257, 0.220065, 0.220065, 0.220065, 0.101926, 0.077378, 0.077378, 0.071434, 0.071434, 0.078635, 0.078635, 0.112377, 0.112377, 0.120736, 0.136008]"
[NH3+]Cc1cc(-c2ccccc2OCc2ccccc2)on1,"[-0.426569, -0.006052, 0.206608, -0.334462, 0.236955, -0.105362, -0.100916, -0.134968, -0.051736, -0.230131, 0.244007, -0.236498, 0.019627, 0.059337, -0.152781, -0.093303, -0.110949, -0.089407, -0.146025, -0.076951, -0.33757, 0.399048, 0.399048, 0.399048, 0.141537, 0.141537, 0.183182, 0.119666, 0.113358, 0.114669, 0.126262, 0.092493, 0.092493, 0.111532, 0.107672, 0.106398, 0.107672, 0.111532]"
COc1ccc(N(C)C(=O)CC(O)(c2ccccc2)C2CC2)cn1,"[-0.129682, -0.246872, 0.42223, -0.241519, -0.08537, 0.094603, -0.131873, -0.22834, 0.561915, -0.663682, -0.370646, 0.330329, -0.614825, 0.005652, -0.127607, -0.097492, -0.106109, -0.097492, -0.127607, -0.0884, -0.229455, -0.229455, 0.034427, -0.467044, 0.10604, 0.10604, 0.10604, 0.150956, 0.137054, 0.123132, 0.123132, 0.123132, 0.131669, 0.131669, 0.40457, 0.108913, 0.107356, 0.10587, 0.107356, 0.108913, 0.092052, 0.111308, 0.111308, 0.111308, 0.111308, 0.115183]"
FC(F)(F)C1=NN2C(=[NH+]C(c3ccco3)=CC2c2ccccc2)N1,"[-0.224016, 0.7364, -0.224016, -0.224016, 0.128455, -0.254716, 0.042304, 0.475228, -0.361014, 0.153308, 0.12857, -0.206623, -0.199909, 0.037498, -0.149734, -0.272859, 0.100844, 0.0319, -0.136031, -0.08671, -0.096656, -0.08671, -0.136031, -0.308482, 0.394729, 0.164174, 0.156486, 0.134356, 0.172088, 0.121468, 0.113373, 0.111149, 0.112074, 0.111149, 0.113373, 0.428601]"
C=CC[NH+](CC=C)[C@H](C)Cc1ccc2c(c1)NCCO2,"[-0.318576, -0.05734, -0.048035, -0.049166, -0.048035, -0.05734, -0.318576, 0.165101, -0.390938, -0.237328, 0.099511, -0.174625, -0.206032, 0.154307, 0.119494, -0.245228, -0.447384, -0.025993, 0.031796, -0.295208, 0.142081, 0.142081, 0.121195, 0.123639, 0.123639, 0.322843, 0.123639, 0.123639, 0.121195, 0.142081, 0.142081, 0.093136, 0.126174, 0.126174, 0.126174, 0.109555, 0.109555, 0.116252, 0.128808, 0.125637, 0.327406, 0.084718, 0.084718, 0.081584, 0.081584]"
O=C1N(c2ncccc2)C(c2ccncc2)Nc2c1cccc2,"[-0.660982, 0.540281, -0.28193, 0.336774, -0.444901, 0.113119, -0.148134, -0.010959, -0.210427, 0.237977, 0.068946, -0.158163, 0.10993, -0.428329, 0.117644, -0.179589, -0.423697, 0.262447, -0.1885, -0.064947, -0.157527, -0.046537, -0.219296, 0.100728, 0.131112, 0.125085, 0.154774, 0.044878, 0.128846, 0.099348, 0.094271, 0.138894, 0.353633, 0.108581, 0.110866, 0.112705, 0.133078]"
O=C(n1oc(C(CCC)C)cc1=O)N(CC)CC,"[-0.649908, 0.582571, -0.15219, -0.138623, 0.299436, -0.001611, -0.151183, -0.069595, -0.326206, -0.351238, -0.431703, 0.540301, -0.626396, -0.151796, 0.032745, -0.358311, 0.011458, -0.354679, 0.096003, 0.077523, 0.081968, 0.066478, 0.065463, 0.098329, 0.099797, 0.09899, 0.119695, 0.116015, 0.115838, 0.2183, 0.081138, 0.090033, 0.115468, 0.121548, 0.112626, 0.081239, 0.095445, 0.113319, 0.109383, 0.12233]"
COc1c2c(c(OC)c3ccccc13)C(=CC(=O)[O-])OC2,"[-0.126249, -0.26677, 0.151544, -0.060787, -0.122734, 0.183069, -0.264622, -0.122212, -0.023221, -0.124514, -0.093373, -0.08907, -0.126282, -0.013465, 0.251676, -0.456658, 0.783472, -0.833029, -0.832986, -0.282224, 0.054125, 0.101944, 0.101944, 0.101944, 0.101122, 0.101122, 0.101122, 0.112123, 0.112995, 0.112995, 0.109507, 0.163765, 0.096863, 0.096863]"
Cc1cccc(C(C(=O)[O-])N(C)S(C)(=O)=O)c1,"[-0.375223, 0.164977, -0.17112, -0.089373, -0.159418, 0.078229, -0.046858, 0.672229, -0.761436, -0.841867, -0.283099, -0.210013, 1.270031, -0.560721, -0.680446, -0.680446, -0.205773, 0.118827, 0.118827, 0.118827, 0.112545, 0.106855, 0.109327, 0.083967, 0.111425, 0.111425, 0.111425, 0.220923, 0.220923, 0.220923, 0.114104]"
COC1=CC(=O)O[C@@H](C=Cc2ccc3c(c2)OCO3)C1,"[-0.143413, -0.176133, 0.379725, -0.499402, 0.684404, -0.691359, -0.362106, 0.233298, -0.175718, -0.129818, 0.093113, -0.155448, -0.203617, 0.157763, 0.161215, -0.252223, -0.281053, 0.224338, -0.281363, -0.314323, 0.120409, 0.120409, 0.120409, 0.179904, 0.066496, 0.122559, 0.121264, 0.113337, 0.144583, 0.147772, 0.090026, 0.090026, 0.147463, 0.147463]"
P(=O)(N1C(=O)NC(C)=C(C(=O)OCC)C1)(N)N,"[1.368157, -0.754554, -0.442041, 0.669176, -0.570609, -0.445357, 0.297687, -0.39663, -0.267458, 0.57064, -0.512229, -0.292381, 0.122934, -0.359304, 0.048255, -0.85534, -0.82291, 0.316033, 0.117954, 0.12992, 0.137339, 0.063558, 0.061702, 0.110372, 0.11301, 0.109292, 0.09101, 0.08658, 0.328865, 0.325058, 0.321196, 0.330075]"
S1(=O)(=O)[C@H]2N(C(=O)C2=NO)C(C([O-])=O)=C(C)C1,"[1.16111, -0.657805, -0.652769, -0.124029, -0.141257, 0.47667, -0.508998, 0.033672, -0.091968, -0.368353, -0.059485, 0.69213, -0.795708, -0.794297, 0.111947, -0.365186, -0.364948, 0.188721, 0.461126, 0.133771, 0.132737, 0.129848, 0.207877, 0.195193]"
FC(F)(F)c1nn(Cc2ccccc2)c2c1N(O)C(=O)[C@@H]([NH3+])C2,"[-0.257678, 0.779397, -0.24771, -0.25371, -0.109982, -0.35306, 0.171887, -0.096321, 0.068489, -0.146771, -0.093374, -0.100578, -0.090963, -0.140353, 0.062628, -0.01062, 0.015242, -0.442351, 0.45402, -0.521371, 0.099102, -0.444614, -0.228852, 0.127098, 0.119083, 0.11721, 0.110248, 0.108242, 0.110254, 0.112473, 0.441089, 0.160423, 0.398975, 0.399459, 0.407485, 0.126752, 0.148747]"
COc1c(CC(=O)c2ccccc2)c(=O)n(C)c(=O)n1C,"[-0.131666, -0.235459, 0.340273, -0.240905, -0.260483, 0.498479, -0.545896, -0.055457, -0.099772, -0.097861, -0.073385, -0.097861, -0.099772, 0.51512, -0.617385, -0.170961, -0.204713, 0.599943, -0.645772, -0.140921, -0.217133, 0.116978, 0.116978, 0.116978, 0.140172, 0.140172, 0.11687, 0.116082, 0.114087, 0.116082, 0.11687, 0.124983, 0.124983, 0.124983, 0.13179, 0.13179, 0.13179]"
O=C1C(OC)=C(N2CC2)C(=O)C(OC)=C1N1CC1,"[-0.472444, 0.365341, 0.09562, -0.117597, -0.141633, -0.049299, -0.237045, -0.123534, -0.123534, 0.365341, -0.472444, 0.09562, -0.117597, -0.141633, -0.049299, -0.237045, -0.123534, -0.123534, 0.114298, 0.114298, 0.114298, 0.115307, 0.115307, 0.115307, 0.115307, 0.114298, 0.114298, 0.114298, 0.115307, 0.115307, 0.115307, 0.115307]"
O=C1NC(NC)=N/C1=C1\c2c([nH]c(-c3ccccc3)c2)C(=O)NCC1,"[-0.624968, 0.55264, -0.468025, 0.51467, -0.367113, -0.168519, -0.64827, 0.010624, 0.075012, -0.015224, -0.006599, -0.261852, 0.153099, 0.035156, -0.137553, -0.095866, -0.107502, -0.095866, -0.137553, -0.288807, 0.531713, -0.735582, -0.39987, 0.030974, -0.200096, 0.383662, 0.355794, 0.108795, 0.108795, 0.108795, 0.356225, 0.11817, 0.109987, 0.106621, 0.109987, 0.11817, 0.135591, 0.37113, 0.081792, 0.081792, 0.100034, 0.100034]"
NS(=O)(=O)c1nccc(OC2CC2)c1C(F)(F)F,"[-0.805359, 1.242776, -0.648783, -0.648783, 0.089211, -0.381638, 0.162285, -0.232126, 0.327128, -0.251093, 0.162343, -0.267538, -0.267538, -0.264403, 0.781954, -0.245568, -0.245568, -0.245568, 0.421096, 0.421096, 0.117955, 0.16841, 0.087488, 0.130556, 0.130556, 0.130556, 0.130556]"
CCOC(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC,"[-0.36519, 0.126388, -0.299619, 0.65641, -0.613313, -0.315243, 0.27068, -0.210646, -0.125822, -0.320276, 0.164525, -0.353483, 0.306425, -0.233275, -0.127922, -0.388654, 0.272166, -0.189691, -0.135466, -0.185792, 0.252908, -0.281034, -0.121969, 0.119994, 0.119994, 0.119994, 0.07501, 0.07501, 0.108843, 0.108843, 0.108843, 0.141606, 0.136557, 0.107585, 0.107585, 0.107585, 0.149309, 0.108843, 0.108843, 0.108843, 0.101536, 0.101536, 0.101536]"
ClCCCc1n(S(=O)(=O)c2ccccc2)c2ncccc2c1,"[-0.240172, -0.014893, -0.126808, -0.189372, 0.218317, -0.308611, 1.171944, -0.586244, -0.586244, -0.127905, -0.065009, -0.084894, -0.047911, -0.084894, -0.065009, 0.27892, -0.407212, 0.084507, -0.175281, -0.082618, 0.006551, -0.304747, 0.109938, 0.109938, 0.086675, 0.086675, 0.108833, 0.108833, 0.128766, 0.126954, 0.122542, 0.126954, 0.128766, 0.088453, 0.120287, 0.126161, 0.157813]"
CC1(C)[NH2+]C(c2cccs2)CC1c1ccncc1,"[-0.427109, 0.334955, -0.427109, -0.297241, 0.156641, -0.061967, -0.159862, -0.111876, -0.183066, 0.06182, -0.215871, -0.088837, 0.138459, -0.19441, 0.115731, -0.441202, 0.115731, -0.19441, 0.135705, 0.135705, 0.135705, 0.135705, 0.135705, 0.135705, 0.361102, 0.361102, 0.127347, 0.142389, 0.13042, 0.167514, 0.109437, 0.109437, 0.101069, 0.134344, 0.093447, 0.093447, 0.134344]"
COc1cc(C(C)[NH2+]CCC#N)cc(OC)c1OC,"[-0.128264, -0.236851, 0.18441, -0.276942, 0.059987, 0.154625, -0.396697, -0.217961, 0.004552, -0.225046, 0.397231, -0.556104, -0.276942, 0.18441, -0.236851, -0.128264, 0.022048, -0.219941, -0.136694, 0.101582, 0.101582, 0.101582, 0.141299, 0.104407, 0.134788, 0.134788, 0.134788, 0.35582, 0.35582, 0.124566, 0.124566, 0.179464, 0.179464, 0.141299, 0.101582, 0.101582, 0.101582, 0.102911, 0.102911, 0.102911]"
[NH3+]Cc1cnc2ccccc2c1Sc1ccccc1,"[-0.445802, -0.005123, -0.018133, 0.080955, -0.425223, 0.214039, -0.164835, -0.067574, -0.07853, -0.123322, -0.002222, 0.019537, -0.08579, 0.067139, -0.143414, -0.079871, -0.109978, -0.079871, -0.143414, 0.40124, 0.40124, 0.40124, 0.11727, 0.11727, 0.116912, 0.122167, 0.118507, 0.119203, 0.10257, 0.119022, 0.112852, 0.110063, 0.112852, 0.119022]"
Cc1cccc(OCc2nc(C#N)c(N3CC(C)OC(C)C3)o2)c1,"[-0.371523, 0.183285, -0.207736, -0.063539, -0.260908, 0.273008, -0.264239, -0.03988, 0.374986, -0.455683, -0.04457, 0.324895, -0.532007, 0.303834, -0.130154, -0.104793, 0.237312, -0.399194, -0.381007, 0.24302, -0.416694, -0.105325, -0.21387, -0.293328, 0.118647, 0.118917, 0.118884, 0.109761, 0.106202, 0.131564, 0.123392, 0.122333, 0.116611, 0.100988, 0.039656, 0.11738, 0.126055, 0.119279, 0.050239, 0.125496, 0.118632, 0.13366, 0.105827, 0.105561, 0.135026]"
F[C@@H](C(=O)Nc1cc(C(=O)Nc2ccccc2)c(OC)cc1)C,"[-0.214119, 0.177288, 0.524188, -0.690544, -0.426222, 0.187332, -0.16546, -0.159141, 0.573847, -0.630303, -0.411673, 0.244315, -0.199032, -0.083254, -0.127246, -0.083254, -0.199032, 0.246373, -0.20314, -0.131229, -0.216982, -0.133599, -0.409497, 0.076062, 0.385456, 0.141651, 0.333701, 0.125966, 0.108206, 0.106863, 0.108206, 0.125966, 0.11037, 0.11037, 0.11037, 0.142446, 0.141116, 0.134545, 0.134545, 0.134545]"
N#CC(C#N)C(CC(=O)c1cccs1)c1cccs1,"[-0.46278, 0.33724, -0.082869, 0.33724, -0.46278, 0.015475, -0.291298, 0.493281, -0.553237, -0.141068, -0.090112, -0.117429, -0.147232, 0.099236, -0.020949, -0.167261, -0.11327, -0.19492, 0.061561, 0.214896, 0.10752, 0.140638, 0.140638, 0.148123, 0.137362, 0.176688, 0.143404, 0.12811, 0.163794]"
Cc1nccnc1OCCCC1CCCN(C(=O)OC(C)(C)C)C1,"[-0.395423, 0.209853, -0.391862, 0.003287, 0.051096, -0.430691, 0.333758, -0.242704, 0.069678, -0.156182, -0.1506, 0.013564, -0.1537, -0.141516, -0.019712, -0.247632, 0.691862, -0.684076, -0.363589, 0.457919, -0.431897, -0.431897, -0.431897, -0.0419, 0.134946, 0.134946, 0.134946, 0.107774, 0.114032, 0.070344, 0.070344, 0.08413, 0.08413, 0.076724, 0.076724, 0.060377, 0.074984, 0.074984, 0.080961, 0.080961, 0.07788, 0.07788, 0.125251, 0.125251, 0.125251, 0.125251, 0.125251, 0.125251, 0.125251, 0.125251, 0.125251, 0.06997, 0.06997]"
CCCc1c(C#N)c(N)nc(SCC(=O)c2ccccc2)c1C#N,"[-0.326123, -0.062631, -0.192396, 0.169267, -0.20469, 0.344562, -0.520161, 0.471182, -0.60558, -0.447391, 0.230719, -0.01953, -0.279082, 0.490705, -0.540676, -0.054203, -0.083469, -0.099858, -0.057366, -0.097776, -0.094401, -0.165487, 0.334367, -0.525779, 0.105199, 0.105199, 0.105199, 0.073138, 0.073138, 0.107995, 0.107995, 0.390151, 0.390151, 0.149551, 0.149551, 0.112482, 0.118938, 0.115683, 0.118938, 0.112482]"
Cc1csc(NC(=O)c2c[nH]c3cc(F)cc(F)c3c2=O)n1,"[-0.388208, 0.299439, -0.321598, 0.037935, 0.345153, -0.396719, 0.574401, -0.617339, -0.292311, 0.150413, -0.246021, 0.263149, -0.356477, 0.366676, -0.149196, -0.377247, 0.34968, -0.145195, -0.251123, 0.44166, -0.577401, -0.545255, 0.128435, 0.128435, 0.128435, 0.179069, 0.331631, 0.140289, 0.398349, 0.196936, 0.204006]"
CS(=O)(=O)N1CCN(S(C)(=O)=O)C(O)C1O,"[-0.566895, 1.2929, -0.662838, -0.662838, -0.403866, -0.02535, -0.02535, -0.403866, 1.2929, -0.566895, -0.662838, -0.662838, 0.27527, -0.607488, 0.27527, -0.607488, 0.225819, 0.225819, 0.225819, 0.09881, 0.09881, 0.09881, 0.09881, 0.225819, 0.225819, 0.225819, 0.048411, 0.437615, 0.048411, 0.437615]"
CC(=O)Oc1c(C(C)=O)c2sc(=O)oc2c2ccccc12,"[-0.516012, 0.726592, -0.587568, -0.298984, 0.181677, -0.148664, 0.572187, -0.492285, -0.518265, -0.068906, 0.024773, 0.536198, -0.499809, -0.204057, 0.16392, 0.01176, -0.119677, -0.076006, -0.080376, -0.11692, -0.014995, 0.178383, 0.178383, 0.178383, 0.169161, 0.169161, 0.169161, 0.12307, 0.11981, 0.119713, 0.120191]"
Cc1ccc2c(c1C)OC(C)(C)CC2[NH+]1CC[NH2+]CC1,"[-0.365466, 0.110984, -0.192499, -0.14496, -0.090997, 0.170353, -0.003037, -0.350972, -0.302586, 0.398705, -0.430773, -0.430773, -0.295625, 0.09871, -0.038294, -0.092645, -0.040979, -0.189571, -0.040979, -0.092645, 0.118621, 0.118621, 0.118621, 0.109974, 0.124484, 0.117071, 0.117071, 0.117071, 0.127273, 0.127273, 0.127273, 0.127273, 0.127273, 0.127273, 0.125666, 0.125666, 0.120388, 0.31974, 0.155165, 0.155165, 0.138595, 0.138595, 0.37619, 0.37619, 0.138595, 0.138595, 0.155165, 0.155165]"
Cn1c(C2C(=O)Cn3c2nc(=O)c2ccccc32)nc2ccccc12,"[-0.225849, -0.037556, 0.315704, -0.294292, 0.532542, -0.473584, -0.195442, -0.066327, 0.41099, -0.601491, 0.585078, -0.67356, -0.136969, -0.0682, -0.106409, -0.04152, -0.183487, 0.187444, -0.562948, 0.155805, -0.163918, -0.11466, -0.101329, -0.179765, 0.082036, 0.133711, 0.133711, 0.133711, 0.215079, 0.176956, 0.176956, 0.120409, 0.123116, 0.125389, 0.146164, 0.125055, 0.109713, 0.109696, 0.12804]"
O=C1Nc2c(cccc2)/C1=C/c1nc(CC)[nH]c1C,"[-0.637638, 0.549322, -0.420512, 0.195241, -0.04107, -0.117942, -0.141979, -0.088209, -0.210907, -0.110865, -0.064973, 0.071008, -0.631825, 0.373716, -0.165316, -0.312111, -0.347573, 0.207095, -0.385392, 0.38144, 0.117461, 0.105493, 0.107329, 0.132982, 0.126682, 0.103236, 0.103236, 0.106121, 0.106121, 0.106121, 0.387727, 0.131993, 0.131993, 0.131993]"
Cc1cc(N2CC[NH2+]CC(C(=O)[O-])C2)nc(C)c1C#N,"[-0.385705, 0.226197, -0.33398, 0.364335, -0.120716, -0.069269, -0.0275, -0.214987, -0.01612, -0.167085, 0.720847, -0.815593, -0.805304, -0.03929, -0.492184, 0.341571, -0.415584, -0.204016, 0.363198, -0.592591, 0.135695, 0.135695, 0.135695, 0.142015, 0.107792, 0.107792, 0.114132, 0.114132, 0.382709, 0.382709, 0.105056, 0.105056, 0.131402, 0.083928, 0.083928, 0.13868, 0.13868, 0.13868]"
CCOc1c(O)c(C(C)=O)c(OC)c2ccoc12,"[-0.371674, 0.119199, -0.25893, -0.0007, 0.258581, -0.525088, -0.318866, 0.559148, -0.463165, -0.563686, 0.24156, -0.160363, -0.132777, -0.136795, -0.235469, 0.029384, -0.15795, 0.144105, 0.116478, 0.116478, 0.116478, 0.065617, 0.065617, 0.407104, 0.14456, 0.14456, 0.14456, 0.114407, 0.114407, 0.114407, 0.158769, 0.150047]"
O=C(Nc1n[nH]cc1Br)C1(c2ccccc2)CCCC1,"[-0.633263, 0.54661, -0.430612, 0.29122, -0.432805, -0.060073, -0.05489, -0.113722, -0.058295, -0.006391, 0.064572, -0.14743, -0.099351, -0.113922, -0.099351, -0.14743, -0.166263, -0.113776, -0.113776, -0.166263, 0.35635, 0.367733, 0.162871, 0.104844, 0.107354, 0.108386, 0.107354, 0.104844, 0.08935, 0.08935, 0.069519, 0.069519, 0.069519, 0.069519, 0.08935, 0.08935]"
n1c2c([nH]c1[N]/C(=N\[CH]c1n(C)ccc1)N)cccc2,"[-0.646009, 0.147617, 0.146791, -0.377565, 0.548467, -0.698595, 0.639038, -0.493479, 0.135423, 0.028344, 0.075502, -0.24226, -0.055341, -0.207232, -0.187679, -0.640719, -0.197357, -0.125276, -0.127432, -0.188892, 0.380949, 0.091247, 0.128346, 0.128346, 0.128346, 0.142062, 0.139395, 0.13391, 0.365422, 0.365422, 0.129744, 0.106109, 0.105334, 0.122022]"
S(C1=C(C#N)C(=O)N(c2ccc(C)cc2)C(=O)C1C#N)C,"[-0.006936, 0.12401, -0.120675, 0.318342, -0.442719, 0.537048, -0.505886, -0.229758, 0.155456, -0.160711, -0.146429, 0.165833, -0.377735, -0.151255, -0.154324, 0.557933, -0.509911, -0.194907, 0.338801, -0.462702, -0.354808, 0.140225, 0.122227, 0.12284, 0.122274, 0.122076, 0.119761, 0.135548, 0.26003, 0.148183, 0.153245, 0.174922]"
COc1cc(Br)c(OC(C)=O)c(C(=O)[O-])c1,"[-0.136973, -0.228934, 0.274751, -0.260939, 0.034243, -0.086856, 0.171694, -0.310387, 0.737597, -0.508757, -0.626228, -0.107135, 0.694786, -0.765386, -0.82194, -0.200523, 0.111047, 0.111047, 0.111047, 0.153309, 0.172782, 0.172782, 0.172782, 0.136192]"
CCCNc1nc(-c2ccc(F)cc2)c(C#N)c(N)c1C#N,"[-0.31999, -0.101729, 0.033407, -0.341781, 0.408054, -0.497018, 0.270568, -0.011671, -0.089827, -0.228868, 0.303916, -0.168538, -0.228868, -0.089827, -0.239924, 0.354578, -0.571971, 0.344353, -0.592406, -0.281238, 0.358129, -0.549602, 0.101616, 0.101616, 0.101616, 0.078781, 0.078781, 0.06493, 0.06493, 0.32555, 0.128447, 0.15344, 0.15344, 0.128447, 0.379331, 0.379331]"
COCCN(C)S(=O)(=O)N[C@@H]1[C@H]2CCC[C@@H]1C[N@@H+](C1CC1)C2,"[-0.132064, -0.308598, 0.037848, -0.061929, -0.260337, -0.21533, 1.268889, -0.640193, -0.640193, -0.574959, 0.120993, -0.039762, -0.162525, -0.123324, -0.162525, -0.039762, -0.088333, -0.012312, 0.073712, -0.253889, -0.253889, -0.088333, 0.096579, 0.096579, 0.096579, 0.073275, 0.073275, 0.089379, 0.089379, 0.118164, 0.118164, 0.118164, 0.336852, 0.079019, 0.088711, 0.087797, 0.087797, 0.075626, 0.075626, 0.087797, 0.087797, 0.088711, 0.126703, 0.126703, 0.317562, 0.117573, 0.137399, 0.137399, 0.137399, 0.137399, 0.126703, 0.126703]"
Cc1ccc(C)c(S(=O)(=O)n2ncc3ccccc3c2=O)c1,"[-0.377214, 0.162486, -0.099043, -0.143781, 0.17961, -0.39035, -0.186728, 1.163507, -0.587005, -0.587005, -0.163416, -0.221656, 0.026796, 0.058504, -0.121947, -0.056235, -0.074359, -0.082687, -0.070478, 0.508562, -0.619174, -0.129586, 0.126503, 0.126503, 0.126503, 0.12543, 0.131259, 0.132642, 0.132642, 0.132642, 0.135808, 0.135848, 0.121521, 0.127895, 0.123041, 0.132962]"
O=C1CC(c2cccc(O)c2)c2c(n[nH]c2-c2ccccc2)N1,"[-0.702438, 0.637039, -0.3042, 0.02377, 0.1001, -0.200768, -0.060598, -0.263933, 0.351724, -0.574284, -0.284668, -0.188559, 0.287318, -0.473052, -0.13654, 0.116943, 0.040937, -0.12274, -0.093814, -0.097314, -0.093814, -0.12274, -0.407058, 0.137373, 0.137373, 0.077239, 0.105382, 0.104026, 0.136123, 0.459255, 0.128736, 0.360586, 0.110133, 0.107314, 0.103064, 0.107314, 0.110133, 0.384636]"
CCn1c(S(=O)(=O)[O-])nc2cccc(Cl)c12,"[-0.352416, 0.01581, -0.00609, 0.112176, 1.25757, -0.729201, -0.729201, -0.733137, -0.514473, 0.180714, -0.161763, -0.087912, -0.17154, 0.078107, -0.100207, 0.028245, 0.114869, 0.114869, 0.114869, 0.086619, 0.086619, 0.132266, 0.121779, 0.141422]"
Cc1cc(C)cc(C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=NC32)c1,"[-0.376043, 0.177627, -0.227175, 0.177627, -0.376043, -0.206042, -0.030159, 0.498868, -0.69758, -0.136353, -0.013487, -0.244618, 0.244593, -0.244618, -0.013487, -0.255185, 0.001123, -0.248952, 0.325451, -0.501555, 0.265822, -0.441356, -0.041333, -0.206042, 0.120922, 0.120922, 0.120922, 0.116628, 0.120922, 0.120922, 0.120922, 0.124612, 0.087114, 0.087114, 0.131043, 0.131043, 0.131043, 0.131043, 0.087114, 0.087114, 0.363482, 0.363482, 0.128701, 0.128701, 0.157832, 0.157832, 0.136437, 0.168437, 0.124612]"
Cn1c(C(=O)C[NH3+])cc2cc(Br)ccc12,"[-0.219688, 0.009208, -0.007858, 0.412852, -0.506426, -0.09301, -0.426187, -0.239521, 0.032271, -0.174762, 0.092962, -0.156827, -0.129365, -0.165246, 0.12061, 0.121255, 0.121255, 0.121255, 0.153473, 0.153473, 0.401806, 0.401806, 0.401806, 0.163719, 0.144226, 0.130881, 0.136031]"
Cc1ccccc1CS(=O)(=O)c1nnc(C2CC2)n1CCC(N)=O,"[-0.380114, 0.120642, -0.163256, -0.08533, -0.107936, -0.139527, 0.053091, -0.348541, 1.106112, -0.607713, -0.607713, 0.060869, -0.290023, -0.366491, 0.298597, -0.104161, -0.209714, -0.209714, -0.035254, -0.01204, -0.305603, 0.682002, -0.702925, -0.724013, 0.123988, 0.123988, 0.123988, 0.114375, 0.109864, 0.111302, 0.116991, 0.17974, 0.17974, 0.131829, 0.124006, 0.124006, 0.124006, 0.124006, 0.106112, 0.106112, 0.135634, 0.135634, 0.391721, 0.391721]"
Cc1csc(=O)n1CC(=O)n1ccccc1=NC(C)C,"[-0.391407, 0.229698, -0.324721, -0.005355, 0.446655, -0.606572, -0.133758, -0.166547, 0.548164, -0.560713, -0.132409, 0.024773, -0.184652, -0.018854, -0.228297, 0.34945, -0.469452, 0.272233, -0.393087, -0.393087, 0.142382, 0.142382, 0.142382, 0.196827, 0.1435, 0.1435, 0.121386, 0.138357, 0.127858, 0.138328, 0.02945, 0.111931, 0.111931, 0.111931, 0.111931, 0.111931, 0.111931]"
CCn1cc(-c2ccc3ccccc3c2)c(C(=O)[O-])c1N,"[-0.353134, 0.030721, -0.038457, -0.186872, -0.041902, 0.07919, -0.120975, -0.160997, 0.060223, -0.149838, -0.110775, -0.104265, -0.149013, 0.067046, -0.204539, -0.366865, 0.695812, -0.842402, -0.813146, 0.32471, -0.71286, 0.111117, 0.111117, 0.111117, 0.088018, 0.088018, 0.132967, 0.117003, 0.111136, 0.108137, 0.104925, 0.104925, 0.10866, 0.109628, 0.345786, 0.345786]"
C=C(C)Cn1nnc(C[NH3+])c1C=Cc1ccc(F)cc1,"[-0.40023, 0.18406, -0.380357, -0.103169, 0.134393, -0.22766, -0.320375, 0.06557, 0.012888, -0.427367, 0.063012, -0.175594, -0.088845, 0.068196, -0.107976, -0.233622, 0.303037, -0.170901, -0.234267, -0.100599, 0.142806, 0.142806, 0.124924, 0.124924, 0.124924, 0.117308, 0.117308, 0.124636, 0.124636, 0.400706, 0.400706, 0.400706, 0.126134, 0.123093, 0.120449, 0.151643, 0.151643, 0.120449]"
COC(=O)c1ccc(-c2cc(O)cc(C#N)c2)c(F)c1,"[-0.12814, -0.239793, 0.602171, -0.609024, -0.05105, -0.105611, -0.107487, -0.029486, 0.10141, -0.241433, 0.357029, -0.552249, -0.271003, 0.071993, 0.329469, -0.517266, -0.196291, 0.257833, -0.149602, -0.214091, 0.113944, 0.113944, 0.113944, 0.122344, 0.134334, 0.149322, 0.471096, 0.179172, 0.140778, 0.153743]"
[NH3+]C1CCc2c1[nH]c1cc(Br)ccc21,"[-0.475274, 0.15447, -0.187316, -0.136448, -0.079775, 0.066015, -0.318492, 0.180376, -0.248513, 0.113337, -0.164959, -0.183054, -0.108666, -0.047534, 0.398111, 0.398111, 0.398111, 0.094015, 0.100876, 0.100876, 0.084689, 0.084689, 0.383342, 0.152279, 0.121413, 0.11932]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)(C)[NH3+],"[-0.392625, 0.256645, -0.449844, 0.236872, -0.389205, 1.139162, -0.661462, -0.661462, -0.120147, -0.078825, -0.085709, -0.05527, -0.085709, -0.078825, 0.047198, -0.162768, 0.392286, -0.432686, -0.432686, -0.519498, 0.135795, 0.135795, 0.135795, 0.205119, 0.205119, 0.133448, 0.124886, 0.123355, 0.124886, 0.133448, 0.143357, 0.143357, 0.143357, 0.143357, 0.143357, 0.143357, 0.40559, 0.40559, 0.40559]"
C=CCN1C(=O)CN=C(c2ccccc2)c2c1sc(C)c2C,"[-0.326812, -0.058156, -0.019326, -0.154931, 0.547089, -0.625567, -0.118114, -0.432456, 0.248548, 0.017689, -0.121951, -0.093297, -0.094165, -0.093297, -0.121951, -0.151648, 0.081069, -0.011054, 0.030329, -0.351703, 0.05759, -0.350178, 0.143412, 0.143412, 0.106988, 0.104844, 0.104844, 0.115792, 0.115792, 0.110865, 0.111682, 0.109107, 0.111682, 0.110865, 0.130583, 0.130583, 0.130583, 0.12042, 0.12042, 0.12042]"
CC(C)(C)c1ncc(OC2CC2)cc1NS(C)(=O)=O,"[-0.38538, 0.22399, -0.38538, -0.38538, 0.089157, -0.348202, -0.095235, 0.242977, -0.269567, 0.163738, -0.267956, -0.267956, -0.282525, 0.206902, -0.544343, 1.335175, -0.576334, -0.651715, -0.651715, 0.11177, 0.11177, 0.11177, 0.11177, 0.11177, 0.11177, 0.11177, 0.11177, 0.11177, 0.106491, 0.07604, 0.128583, 0.128583, 0.128583, 0.128583, 0.147966, 0.319671, 0.226439, 0.226439, 0.226439]"
O=CCC1OC2(c3c(cccc3)C1)CC[NH+](Cc1ccccc1)CC2,"[-0.532415, 0.444169, -0.307453, 0.218796, -0.36779, 0.276704, -0.046658, 0.084819, -0.153618, -0.102984, -0.105504, -0.140063, -0.249171, -0.237311, -0.032926, -0.005628, -0.10076, 0.059472, -0.148048, -0.092369, -0.095863, -0.088693, -0.147548, -0.015946, -0.255804, 0.060947, 0.152178, 0.131795, 0.043803, 0.112991, 0.104994, 0.107878, 0.120265, 0.10684, 0.108624, 0.121614, 0.107011, 0.119939, 0.106681, 0.324879, 0.132645, 0.134309, 0.121965, 0.110917, 0.10703, 0.108416, 0.127362, 0.106523, 0.120362, 0.11707, 0.125555]"
Cc1occc1-c1nnc2sc(C(C)Oc3ccccc3)nn12,"[-0.416494, 0.295562, -0.170949, 0.01606, -0.228866, -0.145447, 0.268429, -0.341088, -0.380803, 0.188363, 0.086172, 0.130531, 0.194217, -0.40051, -0.285929, 0.274412, -0.238061, -0.071947, -0.146153, -0.071947, -0.238061, -0.214838, 0.066953, 0.142634, 0.142634, 0.142634, 0.140272, 0.146549, 0.109262, 0.134929, 0.134929, 0.134929, 0.13815, 0.109682, 0.105959, 0.109682, 0.13815]"
CC([NH3+])C1(Cc2cccc(Br)c2)CC1,"[-0.399967, 0.189829, -0.497387, 0.094163, -0.217824, 0.134664, -0.151882, -0.066382, -0.160546, 0.120955, -0.153844, -0.204213, -0.272315, -0.267232, 0.127128, 0.127128, 0.127128, 0.081864, 0.405369, 0.405369, 0.405369, 0.099621, 0.099621, 0.10997, 0.113987, 0.128837, 0.129303, 0.122822, 0.122822, 0.122822, 0.122822]"
O=C([O-])c1c(-n2ccc(C3CC3)n2)nc2sccn12,"[-0.784748, 0.688643, -0.789661, -0.14414, 0.223125, 0.153441, -0.041282, -0.285289, 0.209622, -0.058304, -0.223145, -0.219897, -0.476462, -0.579779, 0.238981, 0.085576, -0.224012, -0.013036, 0.013054, 0.142385, 0.161306, 0.100127, 0.1186, 0.11797, 0.117754, 0.115441, 0.198859, 0.154873]"
Cc1c(C(=O)[O-])n(C(C)C)c2c(F)ccc(F)c2c1=O,"[-0.337879, -0.075115, 0.024126, 0.673057, -0.777682, -0.765417, -0.067005, 0.224643, -0.399608, -0.399608, 0.089959, 0.182242, -0.130511, -0.173929, -0.221565, 0.293245, -0.152562, -0.216257, 0.404172, -0.649728, 0.11964, 0.11964, 0.11964, 0.063268, 0.121886, 0.121886, 0.121886, 0.121886, 0.121886, 0.121886, 0.16341, 0.158506]"
[NH3+]CCc1csc(C2CC3CCCCC3[NH2+]2)n1,"[-0.449412, 0.062506, -0.218292, 0.23021, -0.291433, 0.095463, 0.128535, 0.120814, -0.218647, 0.005154, -0.15881, -0.124324, -0.118999, -0.187908, 0.127707, -0.259313, -0.406078, 0.400669, 0.400669, 0.400669, 0.092501, 0.092501, 0.114335, 0.114335, 0.192364, 0.13513, 0.102972, 0.102972, 0.075512, 0.079643, 0.079643, 0.071731, 0.071731, 0.073995, 0.073995, 0.092019, 0.092019, 0.086601, 0.358409, 0.358409]"
Cc1ccc(C(C(=O)N2CC[NH2+]CC2)C2CC2)c(C)c1,"[-0.368879, 0.157682, -0.177914, -0.155411, 0.011179, -0.145623, 0.504097, -0.617454, -0.1718, -0.061453, -0.033959, -0.203193, -0.035151, -0.071994, -0.015827, -0.250492, -0.222859, 0.120793, -0.371812, -0.238312, 0.116868, 0.11662, 0.116189, 0.108622, 0.112552, 0.104621, 0.107168, 0.103673, 0.123002, 0.114461, 0.390009, 0.377593, 0.103933, 0.126313, 0.105283, 0.114037, 0.082352, 0.121606, 0.114624, 0.116015, 0.114841, 0.116436, 0.111747, 0.115716, 0.114102]"
[NH3+]C(c1ccccc1Br)C(F)(F)F,"[-0.437167, -0.043872, -0.012637, -0.112103, -0.090204, -0.061351, -0.135237, 0.062345, -0.094371, 0.734546, -0.241695, -0.241695, -0.241695, 0.40039, 0.40039, 0.40039, 0.189418, 0.140164, 0.122306, 0.126303, 0.135775]"
COC(=O)C1=C(C(C)C)N(C)C(=O)NC1c1ccc(C)o1,"[-0.131902, -0.237011, 0.615436, -0.623241, -0.303984, 0.182316, 0.0608, -0.362411, -0.362411, -0.146462, -0.208901, 0.654668, -0.721745, -0.460124, 0.128393, 0.141228, -0.229337, -0.283249, 0.282225, -0.412008, -0.220837, 0.113261, 0.113261, 0.113261, 0.074841, 0.112959, 0.112959, 0.112959, 0.112959, 0.112959, 0.112959, 0.119515, 0.119515, 0.119515, 0.376553, 0.095501, 0.150334, 0.15509, 0.136719, 0.136719, 0.136719]"
O=C1N(CC=C)C(O)=N/C1=C/c1oc(N2CCOCC2)cc1,"[-0.577681, 0.465334, -0.245245, 0.003361, -0.063259, -0.33686, 0.588762, -0.5049, -0.694293, 0.073471, -0.179764, 0.181172, -0.230472, 0.338491, -0.169712, -0.071886, 0.050323, -0.35821, 0.046745, -0.056597, -0.32644, -0.163762, 0.105696, 0.096074, 0.105044, 0.145119, 0.140689, 0.493865, 0.152562, 0.119741, 0.087207, 0.062086, 0.081962, 0.091697, 0.063707, 0.098784, 0.078961, 0.162343, 0.145887]"
C=Cn1cnc2c(NCc3ccccc3)ncnc12,"[-0.379482, 0.057475, -0.033616, 0.145453, -0.456185, -0.033792, 0.384404, -0.337206, -0.009776, 0.070553, -0.14709, -0.094033, -0.107007, -0.094033, -0.14709, -0.542722, 0.288031, -0.540205, 0.267347, 0.163135, 0.163135, 0.1111, 0.152759, 0.333011, 0.073243, 0.073243, 0.115318, 0.106999, 0.106565, 0.106999, 0.115318, 0.088146]"
CCOC(=O)C(C#N)=c1sc(=CNc2ccccc2)c(=O)n1CC,"[-0.372873, 0.129744, -0.295422, 0.601582, -0.586129, -0.295626, 0.35933, -0.573232, 0.198212, 0.057991, -0.260862, 0.135341, -0.25084, 0.210735, -0.199381, -0.075768, -0.12271, -0.075768, -0.199381, 0.501603, -0.600731, -0.128012, 0.038788, -0.353955, 0.120337, 0.120337, 0.120337, 0.073636, 0.073636, 0.142333, 0.34189, 0.13844, 0.113215, 0.107614, 0.113215, 0.13844, 0.09669, 0.09669, 0.120184, 0.120184, 0.120184]"
[S+](O)(C1=CC(=O)c2c(c(OC)ccc2OC)C1=O)CCCCC,"[0.715842, -0.495328, -0.135594, -0.126705, 0.473073, -0.499889, -0.164615, -0.129832, 0.245438, -0.27938, -0.12482, -0.136024, -0.172119, 0.275089, -0.191299, -0.14613, 0.440977, -0.421044, -0.278269, -0.111369, -0.119442, -0.071209, -0.328214, 0.507341, 0.190287, 0.115003, 0.099173, 0.094219, 0.164179, 0.159001, 0.116419, 0.120999, 0.115464, 0.171313, 0.178337, 0.085898, 0.081001, 0.075639, 0.079022, 0.064616, 0.065768, 0.100675, 0.098421, 0.098089]"
COc1cc(OC)c2c(c1)C(=O)NC1(CCCCC1)C2,"[-0.12798, -0.240463, 0.287959, -0.359117, 0.240294, -0.207689, -0.132572, -0.037536, -0.057794, -0.262449, 0.569773, -0.72805, -0.458585, 0.274372, -0.206594, -0.116077, -0.127902, -0.114281, -0.20029, -0.237576, 0.108315, 0.108315, 0.108315, 0.143379, 0.108821, 0.108821, 0.108821, 0.127181, 0.360493, 0.085197, 0.085197, 0.070886, 0.070886, 0.068183, 0.068183, 0.070886, 0.070886, 0.085197, 0.085197, 0.099699, 0.099699]"
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,"[-0.220564, -0.118213, 0.453946, -0.598804, 0.260175, -0.626349, -0.45881, 0.249125, -0.048248, -0.102832, -0.096632, -0.067224, -0.157577, 0.121205, -0.119487, -0.053314, -0.166201, 0.151655, -0.13054, -0.127215, -0.147073, 0.143032, 0.126329, 0.126329, 0.126329, 0.098871, 0.444526, 0.128882, 0.116567, 0.120629, 0.137484, 0.137793, 0.147569, 0.148638]"
Cc1c(-c2ccc(OCC(F)(F)F)cc2)nn(C)c1O,"[-0.313919, -0.133495, 0.099964, 0.024472, -0.101375, -0.225818, 0.270413, -0.240609, -0.16919, 0.772229, -0.25604, -0.25604, -0.25604, -0.225818, -0.101375, -0.521305, 0.108477, -0.246119, 0.286402, -0.510286, 0.112688, 0.112688, 0.112688, 0.10968, 0.139716, 0.151466, 0.151466, 0.139716, 0.10968, 0.131174, 0.131174, 0.131174, 0.462164]"
COC(=O)C(C)Sc1nnc2[nH]c(=O)cc(C(C)C)n12,"[-0.127892, -0.246, 0.621834, -0.582952, -0.083226, -0.347845, -0.076213, 0.200962, -0.301247, -0.41075, 0.460489, -0.403015, 0.619616, -0.660863, -0.371825, 0.270198, 0.042004, -0.35737, -0.35737, -0.132323, 0.116447, 0.116447, 0.116447, 0.13596, 0.132608, 0.132608, 0.132608, 0.414021, 0.183885, 0.052592, 0.118361, 0.118361, 0.118361, 0.118361, 0.118361, 0.118361]"
O=C1O[C@](/C=C/c2c(OC)cc(OC)cc2)(C)C=C1,"[-0.644535, 0.651814, -0.359107, 0.358265, -0.205991, -0.099382, -0.053213, 0.243375, -0.21316, -0.130255, -0.373102, 0.296587, -0.241354, -0.125609, -0.283144, -0.085775, -0.420784, -0.072468, -0.283087, 0.128229, 0.107249, 0.107484, 0.107484, 0.107484, 0.146003, 0.105751, 0.105751, 0.105751, 0.129136, 0.117013, 0.137566, 0.137566, 0.137566, 0.171746, 0.189151]"
O=C(OC)c1c2c(ccc1)[C@H](C)[C@H]([NH2+]CCC)CC2,"[-0.592385, 0.597097, -0.25227, -0.12922, -0.134164, 0.075406, 0.024724, -0.112087, -0.104706, -0.093662, -0.017758, -0.373633, 0.115067, -0.229514, -0.011013, -0.111668, -0.321989, -0.193011, -0.160839, 0.119193, 0.106684, 0.106927, 0.121584, 0.118617, 0.114219, 0.074294, 0.114842, 0.125226, 0.119258, 0.091281, 0.333846, 0.384826, 0.104752, 0.102472, 0.090868, 0.079651, 0.109226, 0.102872, 0.105699, 0.09536, 0.104862, 0.097082, 0.101987]"
CCOc1ccc2c(c1)OC1(C=C2)CCN(c2ncccn2)C1,"[-0.369956, 0.123496, -0.281276, 0.291009, -0.290403, -0.089288, -0.059282, 0.271585, -0.366918, -0.285383, 0.32377, -0.226338, -0.1144, -0.233157, 0.000567, -0.151921, 0.493081, -0.510068, 0.170677, -0.25487, 0.171907, -0.514724, -0.104547, 0.117386, 0.117386, 0.117386, 0.06478, 0.06478, 0.124169, 0.118142, 0.154031, 0.135368, 0.119532, 0.110645, 0.110645, 0.070426, 0.070426, 0.099228, 0.136735, 0.099228, 0.088075, 0.088075]"
FC(F)(F)c1ccc(C2OCCO2)c(Cl)c1,"[-0.254062, 0.764234, -0.254062, -0.254062, -0.113166, -0.086892, -0.099554, -0.051527, 0.348094, -0.366791, 0.043971, 0.043971, -0.366791, 0.131199, -0.086958, -0.153052, 0.133792, 0.133979, 0.038219, 0.073764, 0.073764, 0.073764, 0.073764, 0.154401]"
C[NH+]1C2CCC1CC(OC(=O)C(COCO)c1ccccc1)C2,"[-0.240261, -0.029235, 0.130257, -0.188134, -0.188134, 0.130257, -0.265558, 0.217367, -0.301882, 0.635365, -0.590349, -0.209963, 0.056806, -0.351521, 0.282965, -0.623741, 0.085963, -0.1489, -0.086614, -0.106106, -0.086614, -0.1489, -0.265558, 0.145462, 0.145462, 0.145462, 0.335404, 0.10021, 0.105223, 0.105223, 0.105223, 0.105223, 0.10021, 0.122334, 0.122334, 0.058599, 0.114452, 0.075592, 0.075592, 0.060051, 0.060051, 0.409166, 0.115383, 0.108611, 0.108563, 0.108611, 0.115383, 0.122334, 0.122334]"
CNC(=O)C([NH2+]C)c1cc(Br)cs1,"[-0.153873, -0.3279, 0.514347, -0.637027, -0.019459, -0.151225, -0.205735, -0.044604, -0.182599, 0.096208, -0.103058, -0.235049, 0.111144, 0.107363, 0.107363, 0.107363, 0.342679, 0.178278, 0.35084, 0.35084, 0.140798, 0.140798, 0.140798, 0.172398, 0.199311]"
CCNC(=O)C(CC)n1c2ccccc2c2cnn(C)c(=O)c12,"[-0.360837, 0.088914, -0.403866, 0.525647, -0.657461, -0.014229, -0.125997, -0.327707, -0.046755, 0.131967, -0.16735, -0.084576, -0.119566, -0.119485, -0.023691, -0.04949, 0.032383, -0.325988, 0.114401, -0.25017, 0.41094, -0.642794, -0.008733, 0.1099, 0.112366, 0.115313, 0.073391, 0.067769, 0.3475, 0.113515, 0.091651, 0.097865, 0.103376, 0.098738, 0.114199, 0.112895, 0.116161, 0.110111, 0.124035, 0.129326, 0.127968, 0.125559, 0.132802]"
Cc1nn(C)c2cnn(C(C)C(=O)NC(C)c3ccncc3)c12,"[-0.386297, 0.203133, -0.45984, 0.168538, -0.247127, 0.001417, -0.076308, -0.374291, 0.135862, 0.016925, -0.367063, 0.539989, -0.646332, -0.428397, 0.159212, -0.388994, 0.104925, -0.190873, 0.112746, -0.441031, 0.112746, -0.190873, -0.052273, 0.132251, 0.132251, 0.132251, 0.125203, 0.125203, 0.125203, 0.151375, 0.112101, 0.131547, 0.131547, 0.131547, 0.342368, 0.079343, 0.123102, 0.123102, 0.123102, 0.142164, 0.09419, 0.09419, 0.142164]"
N#CC1CCCN1S(=O)(=O)c1cccc(Cl)c1,"[-0.512758, 0.32569, 0.093881, -0.164182, -0.137056, -0.00854, -0.328708, 1.114967, -0.594964, -0.594964, -0.100066, -0.090039, -0.054913, -0.126112, 0.164383, -0.125998, -0.149364, 0.131812, 0.112026, 0.112026, 0.099479, 0.099479, 0.080555, 0.080555, 0.132387, 0.131973, 0.146742, 0.161709]"
C=Cc1cc(OC)c(OCc2ccn(C(C)C)n2)c(OC)c1,"[-0.324287, -0.073099, 0.147014, -0.310014, 0.186372, -0.208149, -0.124519, 0.005484, -0.281372, 0.021486, 0.167199, -0.289465, -0.070553, 0.161932, 0.188336, -0.392389, -0.39443, -0.484402, 0.187436, -0.215466, -0.128133, -0.315373, 0.137628, 0.137628, 0.108343, 0.1273, 0.10673, 0.10673, 0.10673, 0.083039, 0.083039, 0.151383, 0.15144, 0.068729, 0.121698, 0.121698, 0.121698, 0.121698, 0.121698, 0.121698, 0.10673, 0.10673, 0.10673, 0.1273]"
CCOC(=O)C(NC(C)=O)C(F)(F)c1ccccc1,"[-0.359182, 0.123004, -0.269841, 0.600249, -0.567729, -0.134169, -0.409677, 0.679844, -0.494441, -0.71551, 0.480133, -0.219819, -0.219819, -0.088885, -0.1077, -0.084977, -0.085726, -0.084977, -0.1077, 0.117768, 0.117768, 0.117768, 0.074404, 0.074404, 0.144104, 0.346083, 0.166755, 0.166755, 0.166755, 0.120005, 0.113037, 0.108273, 0.113037, 0.120005]"
Cc1cc(=O)n(C(=O)CSc2nnc(N)n2C)o1,"[-0.433556, 0.391998, -0.448599, 0.551979, -0.608709, -0.089974, 0.592947, -0.539362, -0.302258, -0.023196, 0.201109, -0.393334, -0.518166, 0.488978, -0.734433, -0.074526, -0.214708, -0.13001, 0.167209, 0.167209, 0.167209, 0.230718, 0.176972, 0.176972, 0.39633, 0.39633, 0.134956, 0.134956, 0.134956]"
COCC(c1ccccn1)N(C)c1ncnc2oc(C)nc12,"[-0.130711, -0.295169, 0.019295, 0.001691, 0.214208, -0.175988, -0.027918, -0.149479, 0.097883, -0.400551, -0.08006, -0.215172, 0.316526, -0.462039, 0.283018, -0.563386, 0.378514, -0.246706, 0.488459, -0.453784, -0.471397, -0.043105, 0.097121, 0.097121, 0.097121, 0.069131, 0.069131, 0.077811, 0.124674, 0.122205, 0.127529, 0.090431, 0.115115, 0.115115, 0.115115, 0.101113, 0.165712, 0.165712, 0.165712]"
O=C1c2c3c(ccc2[C@]2(C)c4c1occ4C(=O)C[C@H]2O)C(=O)CC3,"[-0.530661, 0.399177, -0.135095, 0.123676, -0.110925, -0.038661, -0.144889, 0.086456, 0.068046, -0.366252, -0.016887, 0.025161, -0.104988, 0.117102, -0.168622, 0.53848, -0.584599, -0.351507, 0.240618, -0.5819, 0.502073, -0.595742, -0.269479, -0.160579, 0.120382, 0.122362, 0.127355, 0.127355, 0.127355, 0.169015, 0.145593, 0.145593, 0.054652, 0.438197, 0.134285, 0.134285, 0.106785, 0.106785]"
O=C([O-])c1c[nH]c(SCc2ccccc2)nc1=O,"[-0.815617, 0.73784, -0.820352, -0.282554, 0.125335, -0.275677, 0.377642, -0.068839, -0.175631, 0.104258, -0.147106, -0.095499, -0.099629, -0.095499, -0.147106, -0.556324, 0.595119, -0.701047, 0.167075, 0.384142, 0.117571, 0.117571, 0.115376, 0.10891, 0.105756, 0.10891, 0.115376]"
Cc1ccc(S(=O)(=O)N2CC[NH+](C(C)(C)C#N)CC2)s1,"[-0.371547, 0.139831, -0.194968, -0.054753, -0.249952, 1.17173, -0.633771, -0.633771, -0.311195, -0.037374, -0.069788, -0.069375, 0.294532, -0.444522, -0.444522, 0.269347, -0.429876, -0.069788, -0.037374, 0.099506, 0.141831, 0.141831, 0.141831, 0.155793, 0.151842, 0.114221, 0.114221, 0.141083, 0.141083, 0.338005, 0.164213, 0.164213, 0.164213, 0.164213, 0.164213, 0.164213, 0.141083, 0.141083, 0.114221, 0.114221]"
COC(=O)C1=C(O)C(C(C)=O)C(=O)CC1c1ccccc1,"[-0.126083, -0.25213, 0.639745, -0.631634, -0.311192, 0.335674, -0.530118, -0.336145, 0.603073, -0.487036, -0.498708, 0.550528, -0.501254, -0.297729, 0.023054, 0.064239, -0.148605, -0.090942, -0.11172, -0.090942, -0.148605, 0.112695, 0.112695, 0.112695, 0.416395, 0.224771, 0.160543, 0.160543, 0.160543, 0.134049, 0.134049, 0.075539, 0.110534, 0.107179, 0.106586, 0.107179, 0.110534]"
Cc1ncn(Cc2cccc(Br)c2)c1C(=O)[O-],"[-0.378458, 0.251616, -0.596492, 0.109963, 0.022087, -0.059157, 0.089136, -0.146273, -0.06531, -0.145535, 0.121316, -0.148538, -0.192161, -0.13685, 0.674709, -0.806641, -0.8116, 0.12443, 0.127045, 0.125987, 0.123338, 0.105179, 0.101916, 0.123027, 0.117037, 0.132137, 0.138092]"
O=C([O-])C1Nc2ccccc2N=C1c1ccccc1,"[-0.818587, 0.683501, -0.806958, -0.033886, -0.404171, 0.179547, -0.222834, -0.083282, -0.150968, -0.155733, 0.110454, -0.444642, 0.234764, 0.015464, -0.126639, -0.089872, -0.09355, -0.089872, -0.126639, 0.074977, 0.344767, 0.128343, 0.107037, 0.106475, 0.113366, 0.108743, 0.110692, 0.11007, 0.110692, 0.108743]"
Cc1nn(C)c2nc(C(C)(C)C)c3c(c12)C[NH2+]CC3,"[-0.393602, 0.240746, -0.449742, 0.140955, -0.242121, 0.227813, -0.422471, 0.193944, 0.215145, -0.383495, -0.383495, -0.383495, -0.059724, 0.071245, -0.187482, -0.044611, -0.188391, -0.002917, -0.192041, 0.134939, 0.134939, 0.134939, 0.126596, 0.126596, 0.126596, 0.110847, 0.110847, 0.110847, 0.110847, 0.110847, 0.110847, 0.110847, 0.110847, 0.110847, 0.133648, 0.133648, 0.376833, 0.376833, 0.110398, 0.110398, 0.109878, 0.109878]"
COc1nnc(Cl)cc1I,"[-0.121369, -0.211941, 0.355045, -0.261021, -0.271984, 0.262326, -0.098091, -0.143525, -0.028529, -0.008297, 0.111868, 0.111868, 0.111868, 0.191783]"
O=C1CC(C2CC[NH2+]CC2)CC1c1cccs1,"[-0.573554, 0.544718, -0.316793, 0.014254, -0.010721, -0.197458, 0.001031, -0.198875, 0.001031, -0.197458, -0.187232, -0.124991, 0.013675, -0.184672, -0.122379, -0.200813, 0.034486, 0.140743, 0.140743, 0.064594, 0.060614, 0.098582, 0.098582, 0.101614, 0.101614, 0.370988, 0.370988, 0.101614, 0.101614, 0.098582, 0.098582, 0.089758, 0.089758, 0.146103, 0.13752, 0.130671, 0.162486]"
Cc1nc(C)c(-c2coc(N)c2C(=O)c2ccccn2)s1,"[-0.403004, 0.287331, -0.512009, 0.238321, -0.393426, -0.084523, 0.001844, -0.046944, -0.199215, 0.49697, -0.620749, -0.321366, 0.405058, -0.611967, 0.149625, -0.160459, -0.013808, -0.138559, 0.109603, -0.448911, 0.001953, 0.147064, 0.147064, 0.147064, 0.13151, 0.13151, 0.13151, 0.159291, 0.392377, 0.392377, 0.135318, 0.121787, 0.128166, 0.099194]"
O1C2(c3c(n(C)nc3)CC1)CC[NH+](CCC(C)C)CC2,"[-0.3657, 0.298598, -0.16659, 0.095881, 0.194696, -0.252616, -0.464026, -0.034958, -0.21878, 0.080364, -0.23766, -0.020931, -0.019472, -0.047031, -0.193036, 0.13634, -0.369811, -0.365953, -0.024849, -0.259008, 0.138569, 0.125492, 0.126562, 0.139994, 0.108124, 0.11605, 0.083376, 0.056973, 0.110646, 0.116698, 0.121778, 0.112905, 0.338677, 0.103217, 0.11782, 0.085828, 0.092456, 0.043665, 0.106711, 0.105889, 0.102707, 0.105281, 0.101405, 0.103698, 0.11853, 0.109824, 0.115224, 0.126438]"
O=C([O-])C1C[NH2+]Cc2ccc3c(c21)CCS3(=O)=O,"[-0.818977, 0.710124, -0.803338, -0.17995, -0.011055, -0.17673, -0.05083, 0.056691, -0.140753, -0.065871, -0.165336, 0.064541, 0.006257, -0.140187, -0.309435, 1.175509, -0.687761, -0.687761, 0.110225, 0.115982, 0.115982, 0.371633, 0.371633, 0.133739, 0.133739, 0.138421, 0.137058, 0.116234, 0.116234, 0.181992, 0.181992]"
NC(=O)C12[NH2+]C(Cc3ccccc31)c1ccccc12,"[-0.643411, 0.591064, -0.653688, 0.072332, -0.273365, 0.13358, -0.230973, 0.075945, -0.143087, -0.087152, -0.095043, -0.131298, -0.02825, 0.005187, -0.128043, -0.090929, -0.0867, -0.131298, -0.02825, 0.390933, 0.390933, 0.381649, 0.381649, 0.123766, 0.123164, 0.123164, 0.12403, 0.110767, 0.114267, 0.124299, 0.13064, 0.115553, 0.114267, 0.124299]"
Cl[C@@H]1[C@@H](Cl)Cc2c(=O)cc(O)c(=O)[nH]c2C1,"[-0.196161, 0.098924, 0.093164, -0.20911, -0.193202, -0.158211, 0.479993, -0.604491, -0.343877, 0.248691, -0.511971, 0.517384, -0.629069, -0.362661, 0.24393, -0.264246, 0.115914, 0.113023, 0.113814, 0.100494, 0.18692, 0.493571, 0.380996, 0.152729, 0.133451]"
Cc1ncsc1C(=O)N(C)C(c1ccccc1)C(F)(F)F,"[-0.397911, 0.280612, -0.423758, 0.034379, 0.108053, -0.225301, 0.520713, -0.634355, -0.109271, -0.225902, -0.107832, 0.059239, -0.137215, -0.090248, -0.094597, -0.090248, -0.137215, 0.73067, -0.246244, -0.246244, -0.246244, 0.14101, 0.14101, 0.14101, 0.176728, 0.121522, 0.121522, 0.121522, 0.141107, 0.118478, 0.112312, 0.111908, 0.112312, 0.118478]"
COc1ccc2oc(C)c(C(=O)Nc3nnc4ccccn34)c2c1,"[-0.12771, -0.251367, 0.252324, -0.230183, -0.163975, 0.16576, -0.204344, 0.33884, -0.430432, -0.282353, 0.625399, -0.621458, -0.483011, 0.385581, -0.376778, -0.409657, 0.295765, -0.180617, -0.049517, -0.140383, 0.020256, -0.050152, 0.022885, -0.256528, 0.105446, 0.105446, 0.105446, 0.134353, 0.147242, 0.157008, 0.157008, 0.157008, 0.364135, 0.160105, 0.137065, 0.14386, 0.143512, 0.134018]"
N#Cc1ccccc1-n1sc2ccccc2c1=O,"[-0.500431, 0.316749, -0.047342, -0.087588, -0.098085, -0.042927, -0.162514, 0.184205, -0.214037, 0.111703, 0.034641, -0.129938, -0.051705, -0.107459, -0.065214, -0.104728, 0.511955, -0.591831, 0.143943, 0.128883, 0.129156, 0.139072, 0.140212, 0.120928, 0.122013, 0.120337]"
O=C1NC(=O)C(CN2C(=O)CCC2)(CC=C)C(=O)N1,"[-0.654278, 0.751755, -0.496472, 0.590802, -0.551659, -0.127105, -0.045608, -0.143705, 0.550851, -0.673677, -0.265879, -0.123379, -0.035671, -0.160461, -0.01773, -0.360329, 0.590802, -0.551659, -0.496472, 0.410006, 0.111933, 0.111933, 0.126108, 0.126108, 0.087736, 0.087736, 0.080506, 0.080506, 0.114775, 0.114775, 0.081931, 0.137906, 0.137906, 0.410006]"
O=C([C@H]1[C@@H](C)[C@H](O[C@@H]2OC[C@@H](C(=O)C)[C@H]2C)OC1)C,"[-0.568421, 0.577323, -0.172337, -0.019686, -0.363857, 0.331673, -0.387431, 0.336385, -0.383603, 0.065563, -0.17035, 0.577377, -0.57207, -0.490094, -0.019547, -0.362521, -0.385203, 0.067462, -0.491404, 0.11196, 0.087148, 0.123255, 0.117756, 0.115684, 0.04407, 0.043873, 0.072524, 0.06319, 0.111876, 0.152585, 0.152521, 0.175846, 0.087693, 0.122319, 0.116588, 0.115901, 0.06362, 0.071518, 0.1533, 0.151514, 0.176003]"
Cc1c(C(C)C)c2ccccc2n1CC(=O)N1CC[NH+](C)CC1,"[-0.38573, 0.139294, -0.144512, 0.126322, -0.36166, -0.36166, -0.033242, -0.147241, -0.147521, -0.118217, -0.196406, 0.093577, -0.07313, -0.172286, 0.515349, -0.645115, -0.172163, -0.052116, -0.063504, 0.04382, -0.252548, -0.063504, -0.052116, 0.132132, 0.132132, 0.132132, 0.046672, 0.103267, 0.103267, 0.103267, 0.103267, 0.103267, 0.103267, 0.109244, 0.1048, 0.103452, 0.12327, 0.141038, 0.141038, 0.107554, 0.107554, 0.132456, 0.132456, 0.345819, 0.144313, 0.144313, 0.144313, 0.132456, 0.132456, 0.107554, 0.107554]"
N#Cc1nc2c(s1)c(-c1ccccc1)nn2-c1ccccc1,"[-0.407432, 0.283966, 0.123644, -0.322933, 0.223924, -0.165793, 0.147569, 0.138484, 0.039598, -0.128309, -0.091325, -0.097136, -0.091325, -0.128309, -0.304317, 0.097193, 0.150916, -0.173212, -0.077885, -0.107013, -0.077885, -0.173212, 0.113116, 0.112925, 0.110947, 0.112925, 0.113116, 0.117712, 0.117327, 0.107683, 0.117327, 0.117712]"
CC(C)CNC(=O)C(C)S(=O)c1cccs1,"[-0.362776, 0.095694, -0.362776, -0.018589, -0.39651, 0.561305, -0.682642, -0.170998, -0.32717, 0.572173, -0.648949, -0.15929, -0.108027, -0.10824, -0.164169, 0.11409, 0.105719, 0.105719, 0.105719, 0.053357, 0.105719, 0.105719, 0.105719, 0.073089, 0.073089, 0.35086, 0.132802, 0.127385, 0.127385, 0.127385, 0.1452, 0.142737, 0.179272]"
Cc1[nH+]cc2c(c1CNC(=O)c1ncc(F)cc1F)CC[NH2+]C2,"[-0.427874, 0.300872, -0.189541, 0.060797, -0.007137, 0.109276, -0.062333, -0.020737, -0.385357, 0.550457, -0.666665, -0.040328, -0.298549, -0.048019, 0.294443, -0.140072, -0.290539, 0.271205, -0.125119, -0.219809, -0.001529, -0.193312, -0.051051, 0.15761, 0.15761, 0.15761, 0.398952, 0.180247, 0.10544, 0.10544, 0.364974, 0.147267, 0.217788, 0.150403, 0.150403, 0.118818, 0.118818, 0.381522, 0.381522, 0.143248, 0.143248]"
SC[C@H]([NH3+])C(=O)Nc1cc(Oc2ccc(C(=O)OC)cc2)ccc1,"[-0.286177, -0.167668, 0.05384, -0.456177, 0.528934, -0.575271, -0.407981, 0.271594, -0.312245, 0.272943, -0.250974, 0.290676, -0.220975, -0.052351, -0.119588, 0.602201, -0.627503, -0.251012, -0.126293, -0.056413, -0.209188, -0.233331, -0.048188, -0.225274, 0.191506, 0.135051, 0.158283, 0.137677, 0.407493, 0.407102, 0.388769, 0.374879, 0.169698, 0.139286, 0.119729, 0.109231, 0.108611, 0.119762, 0.115664, 0.144716, 0.140043, 0.118538, 0.120381]"
COC(CC(C)N1CC23C=CC(O2)C(C(=O)[O-])C3C1=O)OC,"[-0.125931, -0.342415, 0.351332, -0.295548, 0.186001, -0.388442, -0.180361, -0.09884, 0.280918, -0.191494, -0.172813, 0.191274, -0.417244, -0.181837, 0.716035, -0.829719, -0.811062, -0.203542, 0.525135, -0.673361, -0.342415, -0.125931, 0.097117, 0.097117, 0.097117, 0.043936, 0.108058, 0.108058, 0.059967, 0.122817, 0.122817, 0.122817, 0.112002, 0.112002, 0.160117, 0.14328, 0.090144, 0.115148, 0.126394, 0.097117, 0.097117, 0.097117]"
Cc1ccc(C(C)n2ccnc2-c2coc(C)n2)cn1,"[-0.410868, 0.332155, -0.192043, -0.072852, -0.010883, 0.134232, -0.393438, -0.043059, -0.111944, -0.024348, -0.555738, 0.238696, 0.067677, -0.022279, -0.182191, 0.497876, -0.452301, -0.552226, 0.068873, -0.46952, 0.131359, 0.131359, 0.131359, 0.135949, 0.129213, 0.076457, 0.129396, 0.129396, 0.129396, 0.149944, 0.130905, 0.164145, 0.162607, 0.162607, 0.162607, 0.097482]"
NN=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS,"[-0.491604, -0.226632, 0.059067, -0.21398, 0.097381, -0.135891, -0.203633, 0.27705, -0.527297, -0.027478, -0.099061, -0.169775, 0.524572, -0.685863, -0.393185, 0.040104, -0.11656, -0.319595, 0.291475, 0.34742, 0.119351, 0.121222, 0.121937, 0.14083, 0.431578, 0.112576, 0.362716, 0.07908, 0.072281, 0.114121, 0.105029, 0.192764]"
O=C1OC2C(O)CC3=C(C(=O)CC(c4ccccc4)O3)C2C1,"[-0.622404, 0.686317, -0.33826, 0.09683, 0.232198, -0.659206, -0.293863, 0.328147, -0.26321, 0.498755, -0.59174, -0.33748, 0.180337, 0.032964, -0.14593, -0.092397, -0.104152, -0.093675, -0.140786, -0.255087, -0.001277, -0.331085, 0.08332, 0.058927, 0.461558, 0.142136, 0.144825, 0.141029, 0.141043, 0.074913, 0.117278, 0.106446, 0.108525, 0.109635, 0.115549, 0.093316, 0.15959, 0.156913]"
CC1=c2cc(C)cc(S(=O)(=O)N3CCOCC3)c2=NC(=O)C1,"[-0.419727, 0.321694, -0.091927, -0.127723, 0.146587, -0.37646, -0.037032, -0.197204, 1.141441, -0.641528, -0.641528, -0.293238, -0.064087, 0.045606, -0.342152, 0.045606, -0.064087, 0.323397, -0.579586, 0.651781, -0.686787, -0.384791, 0.15643, 0.15643, 0.15643, 0.137698, 0.130027, 0.130027, 0.130027, 0.132248, 0.098272, 0.098272, 0.081135, 0.081135, 0.081135, 0.081135, 0.098272, 0.098272, 0.212399, 0.212399]"
CC1CN(C(=O)Cn2nc(C(F)(F)F)n(C)c2=O)CC(C)O1,"[-0.412181, 0.234542, -0.096356, -0.134037, 0.507212, -0.62082, -0.182848, -0.006426, -0.31735, 0.059463, 0.740944, -0.232243, -0.232306, -0.22665, -0.09504, -0.218102, 0.556766, -0.622683, -0.103739, 0.241213, -0.401809, -0.384237, 0.121244, 0.126191, 0.121952, 0.046586, 0.09228, 0.108626, 0.150965, 0.161595, 0.138121, 0.131151, 0.136144, 0.096577, 0.098485, 0.041622, 0.123999, 0.128185, 0.122964]"
CCC1(CC)CC(NC(C)=O)c2cc(C(C)[NH3+])cc(C)c2O1,"[-0.319724, -0.158146, 0.28913, -0.166486, -0.315539, -0.298091, 0.154176, -0.433368, 0.66799, -0.488514, -0.751717, -0.078826, -0.174355, -0.002762, 0.212746, -0.403053, -0.489912, -0.19992, 0.064079, -0.354778, 0.166056, -0.267171, 0.103948, 0.103682, 0.100421, 0.086283, 0.082793, 0.084276, 0.089886, 0.107018, 0.109385, 0.099545, 0.10852, 0.114895, 0.068802, 0.346203, 0.166458, 0.156301, 0.158235, 0.118549, 0.082636, 0.124521, 0.128599, 0.130425, 0.393016, 0.409246, 0.398811, 0.119748, 0.117997, 0.119134, 0.118852]"
CS(=O)(=O)c1cccc2sc(N3CCCCC3C(=O)[O-])nc12,"[-0.537206, 1.236258, -0.715009, -0.715009, -0.208875, -0.076983, -0.116366, -0.089848, -0.021234, -0.024543, 0.29356, -0.106399, -0.008343, -0.143834, -0.108948, -0.15657, -0.018349, 0.668381, -0.824269, -0.797252, -0.491359, 0.208085, 0.20358, 0.20358, 0.20358, 0.122421, 0.12497, 0.136389, 0.086885, 0.086885, 0.081592, 0.081592, 0.074966, 0.074966, 0.09707, 0.09707, 0.078567]"
Cc1nn(C)c(C(=O)NC2CCCCC2C)c1Br,"[-0.381946, 0.221078, -0.439944, 0.233544, -0.253198, -0.067712, 0.547611, -0.657909, -0.42384, 0.147304, -0.176018, -0.117703, -0.121015, -0.155628, 0.030144, -0.358972, -0.103936, -0.046597, 0.134374, 0.134374, 0.134374, 0.131959, 0.131959, 0.131959, 0.330088, 0.058048, 0.085334, 0.085334, 0.067781, 0.067781, 0.064331, 0.064331, 0.070131, 0.070131, 0.046971, 0.105158, 0.105158, 0.105158]"
O=C(COC(F)(F)F)c1ccc(Br)cc1,"[-0.525567, 0.468035, -0.067435, -0.410841, 0.964233, -0.267276, -0.261877, -0.267775, -0.059541, -0.070957, -0.141559, 0.135861, -0.123582, -0.142517, -0.059414, 0.14374, 0.147619, 0.13861, 0.140429, 0.141145, 0.11867]"
CCOC(=O)C(CC(C)(C)C)C(O)C(F)(F)F,"[-0.362074, 0.122292, -0.294931, 0.620447, -0.611416, -0.162167, -0.20344, 0.269249, -0.386909, -0.386909, -0.386909, 0.04978, -0.573586, 0.719721, -0.250674, -0.250674, -0.250674, 0.119891, 0.119891, 0.119891, 0.072379, 0.072379, 0.105353, 0.087366, 0.087366, 0.108528, 0.108528, 0.108528, 0.108528, 0.108528, 0.108528, 0.108528, 0.108528, 0.108528, 0.126128, 0.451475]"
C[NH+](C)CC=C[C@@H]1[NH2+]CCc2c1ccc(F)c2O,"[-0.253319, 0.086272, -0.253319, -0.054762, -0.108758, -0.146336, 0.115971, -0.20969, 0.004554, -0.170246, -0.041954, -0.012365, -0.144454, -0.212294, 0.154898, -0.145347, 0.159374, -0.511364, 0.146227, 0.146227, 0.146227, 0.331646, 0.146227, 0.146227, 0.146227, 0.128729, 0.128729, 0.128024, 0.13187, 0.116382, 0.364762, 0.364762, 0.111644, 0.111644, 0.107633, 0.107633, 0.114241, 0.15232, 0.465759]"
O=C1NC2(CCc3ccccc32)C(=O)N1CCOc1ccccc1,"[-0.673664, 0.668017, -0.488777, 0.139629, -0.177293, -0.162207, 0.081969, -0.154993, -0.094004, -0.107223, -0.126533, -0.027748, 0.481896, -0.555612, -0.24029, -0.035437, 0.03786, -0.270471, 0.266015, -0.236974, -0.071559, -0.144565, -0.071559, -0.236974, 0.394806, 0.104589, 0.104589, 0.09451, 0.09451, 0.118064, 0.108734, 0.110151, 0.117511, 0.107011, 0.107011, 0.079832, 0.079832, 0.12971, 0.107602, 0.104724, 0.107602, 0.12971]"
[NH3+]C(c1noc(C2CC2)n1)c1csc2ccccc12,"[-0.462126, 0.125531, 0.294652, -0.297339, -0.082555, 0.434636, -0.120078, -0.199537, -0.211235, -0.529943, -0.038087, -0.201318, 0.064961, 0.006034, -0.135911, -0.096277, -0.100625, -0.14242, 0.015938, 0.392759, 0.408314, 0.405058, 0.14779, 0.141468, 0.126615, 0.129703, 0.126298, 0.129859, 0.180159, 0.128409, 0.114249, 0.110267, 0.134751]"
C=C(C)c1nc(N)nc(-c2cccc(-c3nc(N)nc(C(=C)C)n3)c2)n1,"[-0.333506, 0.101291, -0.362071, 0.435032, -0.606557, 0.646243, -0.658563, -0.578618, 0.438235, -0.008968, -0.082153, -0.091878, -0.082153, -0.008968, 0.438235, -0.578618, 0.646243, -0.658563, -0.606557, 0.435032, 0.101291, -0.333506, -0.362071, -0.531074, -0.107962, -0.531074, 0.14123, 0.14123, 0.120683, 0.120683, 0.120683, 0.391968, 0.391968, 0.107628, 0.120929, 0.107628, 0.391968, 0.391968, 0.14123, 0.14123, 0.120683, 0.120683, 0.120683, 0.088184]"
COc1ccccc1C1=[O+]C(C)(C)c2ccccc21,"[-0.136737, -0.181587, 0.283265, -0.238191, 0.001107, -0.133007, -0.060448, -0.145605, 0.360969, -0.202281, 0.36521, -0.429366, -0.429366, 0.01708, -0.124867, -0.024469, -0.100449, -0.04764, -0.073661, 0.117015, 0.117015, 0.117015, 0.147408, 0.128842, 0.125797, 0.132397, 0.147233, 0.147233, 0.147233, 0.147233, 0.147233, 0.147233, 0.142013, 0.129439, 0.129653, 0.130048]"
Cc1ccncc1COCC12CCCC1C[NH+](Cc1ccccn1)C2,"[-0.381193, 0.165657, -0.208662, 0.103329, -0.45242, 0.071939, -0.030221, 0.031453, -0.285122, -0.005329, 0.08746, -0.178632, -0.119899, -0.143962, -0.023407, -0.070821, 0.01295, -0.125911, 0.235352, -0.18811, -0.024429, -0.152074, 0.103938, -0.410814, -0.083356, 0.130194, 0.130194, 0.130194, 0.129904, 0.089986, 0.087208, 0.071332, 0.071332, 0.068466, 0.068466, 0.084185, 0.084185, 0.071025, 0.071025, 0.075037, 0.075037, 0.073109, 0.113393, 0.113393, 0.325662, 0.141014, 0.141014, 0.141986, 0.123475, 0.130518, 0.096419, 0.117268, 0.117268]"
O=C([O-])c1noc2c1C(CO)Cc1nnsc1-2,"[-0.785154, 0.701955, -0.767123, 0.045555, -0.291774, -0.055373, 0.181769, -0.075403, 0.003021, 0.103833, -0.616391, -0.208368, 0.182506, -0.171752, -0.232397, 0.227178, -0.109905, 0.086608, 0.056106, 0.056106, 0.439735, 0.114633, 0.114633]"
Cc1n[nH]c2nc(C(F)(F)F)nc(C(F)(F)F)c12,"[-0.403454, 0.251759, -0.298767, -0.156583, 0.357681, -0.39966, 0.21862, 0.714221, -0.236696, -0.236696, -0.236696, -0.367788, 0.11153, 0.734834, -0.236121, -0.236121, -0.236121, -0.161857, 0.142573, 0.142573, 0.142573, 0.390194]"
Cc1noc(N)c1Sc1ccc(Br)cc1,"[-0.38724, 0.288337, -0.440158, -0.129683, 0.455464, -0.644627, -0.307796, -0.057822, 0.057403, -0.125231, -0.132236, 0.10112, -0.158556, -0.132236, -0.125231, 0.142463, 0.142463, 0.142463, 0.398776, 0.398776, 0.12342, 0.133355, 0.133355, 0.12342]"
O=C([O-])CCc1[nH+]c(COc2ccccc2)n2ccccc12,"[-0.818896, 0.749358, -0.865965, -0.27368, -0.161318, 0.143932, -0.260108, 0.236729, -0.047902, -0.261516, 0.265435, -0.236015, -0.070916, -0.146104, -0.070916, -0.236015, 0.025689, -0.006932, -0.124173, -0.070872, -0.133302, 0.056671, 0.116451, 0.116451, 0.111729, 0.111729, 0.406016, 0.133941, 0.133941, 0.134458, 0.108075, 0.106762, 0.108075, 0.134458, 0.148408, 0.150714, 0.133774, 0.151831]"
CCOC(=O)c1nc(C)n(CCc2nccs2)c1N,"[-0.365043, 0.127811, -0.315951, 0.58303, -0.657674, -0.171607, -0.57582, 0.370821, -0.425234, -0.125977, -0.009943, -0.224116, 0.216864, -0.429675, 0.036608, -0.222117, 0.05463, 0.348735, -0.646676, 0.117894, 0.117894, 0.117894, 0.068448, 0.068448, 0.148871, 0.148871, 0.148871, 0.106918, 0.106918, 0.122602, 0.122602, 0.123037, 0.180534, 0.365765, 0.365765]"
CCC1(CC)C(NC(=O)NC2C=CC(CO)C2)C(C)C1OC,"[-0.323533, -0.121483, 0.027877, -0.121483, -0.323533, 0.093948, -0.470949, 0.695952, -0.742333, -0.525465, 0.193372, -0.186183, -0.137462, 0.001622, 0.103905, -0.645808, -0.214327, -0.046932, -0.346502, 0.112941, -0.251041, -0.140861, 0.097582, 0.097582, 0.097582, 0.072893, 0.072893, 0.072893, 0.072893, 0.097582, 0.097582, 0.097582, 0.061216, 0.337553, 0.339979, 0.053141, 0.12116, 0.109378, 0.067006, 0.052061, 0.052061, 0.433927, 0.08963, 0.08963, 0.066671, 0.103556, 0.103556, 0.103556, 0.038259, 0.089626, 0.089626, 0.089626]"
NC(=O)n1c(O)c(C(=O)c2cccs2)c2sc(Cl)cc12,"[-0.693231, 0.765636, -0.698179, -0.230652, 0.437842, -0.477327, -0.289796, 0.471766, -0.574003, -0.115996, -0.114735, -0.118428, -0.165919, 0.095589, -0.080224, 0.055249, 0.048774, -0.069019, -0.269265, 0.121154, 0.401649, 0.401649, 0.459628, 0.141367, 0.138008, 0.172086, 0.186376]"
CC1=NC(=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C1C#N,"[-0.452074, 0.462147, -0.502561, 0.55795, -0.467307, -0.029966, -0.442509, 0.54409, -0.577803, 0.153985, -0.382106, -0.382106, -0.382106, 0.707842, -0.228178, -0.228178, -0.228178, -0.173053, 0.330199, -0.452215, 0.178945, 0.178945, 0.178945, 0.342961, 0.119143, 0.119143, 0.119143, 0.119143, 0.119143, 0.119143, 0.119143, 0.119143, 0.119143, 0.220043]"
Cn1cccc1C(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1,"[-0.234417, 0.092737, -0.10328, -0.223125, -0.225559, -0.048586, 0.47609, -0.699513, -0.126079, -0.015883, -0.240302, 0.261488, -0.202167, -0.134827, 0.014369, -0.375495, 1.274218, -0.56482, -0.67564, -0.67564, -0.240302, -0.015883, 0.121632, 0.121632, 0.121632, 0.132782, 0.134378, 0.143918, 0.081386, 0.081386, 0.106775, 0.106775, 0.098938, 0.098938, 0.089677, 0.089677, 0.064338, 0.064338, 0.216028, 0.216028, 0.216028, 0.106775, 0.106775, 0.081386, 0.081386]"
COC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F,"[-0.131076, -0.214825, 0.542458, -0.523378, 0.073116, -0.549415, -0.34384, 0.505651, -0.523414, -0.060557, -0.103579, -0.097253, -0.073864, -0.093573, -0.094502, 0.701574, -0.236686, -0.248191, -0.23535, 0.118111, 0.128837, 0.117916, 0.438224, 0.153496, 0.16534, 0.130169, 0.115504, 0.114713, 0.113204, 0.111191]"
O=c1cnn(-c2ccc(Br)cc2)c(O)c1,"[-0.696633, 0.453671, -0.060443, -0.204044, 0.041545, 0.139984, -0.145144, -0.127631, 0.11274, -0.141786, -0.127631, -0.145144, 0.439963, -0.482011, -0.438442, 0.135806, 0.141248, 0.139863, 0.139863, 0.141248, 0.487811, 0.195168]"
COc1ccc(Cc2nc(CNC(C)=O)n(C(C)(C)C)n2)cc1,"[-0.128325, -0.256345, 0.255546, -0.227975, -0.128472, 0.081769, -0.241327, 0.343808, -0.569028, 0.278846, -0.058087, -0.394353, 0.672517, -0.489806, -0.744749, 0.047344, 0.347533, -0.417424, -0.417424, -0.417424, -0.385761, -0.128472, -0.227975, 0.105277, 0.105277, 0.105277, 0.128611, 0.112531, 0.118455, 0.118455, 0.108691, 0.108691, 0.318923, 0.1633, 0.1633, 0.1633, 0.127151, 0.127151, 0.127151, 0.127151, 0.127151, 0.127151, 0.127151, 0.127151, 0.127151, 0.112531, 0.128611]"
O=C(OCc1ccccc1)[C@H]1[C@H]2[C@@H](N(C(=O)CO)C(=O)[C@H]2C)CC1,"[-0.602263, 0.631006, -0.288854, 0.026826, 0.065244, -0.151242, -0.093835, -0.11076, -0.093835, -0.151242, -0.148285, -0.065855, 0.088266, -0.253286, 0.554961, -0.592285, -0.028859, -0.589373, 0.56864, -0.574057, -0.082274, -0.340342, -0.18855, -0.120944, 0.091506, 0.091506, 0.113781, 0.109074, 0.109019, 0.109074, 0.113781, 0.110951, 0.083982, 0.079931, 0.11703, 0.11703, 0.432254, 0.110119, 0.121831, 0.121831, 0.121831, 0.09771, 0.09771, 0.095624, 0.095624]"
S1(=O)(=O)NC(NCCSCc2nc[nH]c2C)=NCC1,"[1.316657, -0.674269, -0.66712, -0.601066, 0.553717, -0.457153, 0.050852, -0.159716, -0.194903, -0.177966, 0.094785, -0.603135, 0.152344, -0.276849, 0.166909, -0.38322, -0.651927, 0.084811, -0.375403, 0.420619, 0.339772, 0.062207, 0.056215, 0.116012, 0.11035, 0.120422, 0.122759, 0.124444, 0.373112, 0.125447, 0.133693, 0.132057, 0.070084, 0.096913, 0.185766, 0.212782]"
S1[C@]2(c3ncccc3)N(C(=O)c3c2nccc3)CC1,"[-0.143716, 0.095204, 0.195495, -0.399442, 0.101503, -0.147181, -0.023936, -0.171662, -0.233396, 0.528995, -0.60641, -0.129417, 0.181704, -0.361689, 0.12625, -0.142998, -0.00744, 0.011502, -0.148857, 0.091218, 0.128767, 0.125749, 0.11546, 0.104302, 0.14061, 0.136778, 0.094851, 0.094851, 0.121453, 0.121453]"
CC(=O)Nc1c(Br)cc(C(N)=O)cc1Br,"[-0.496625, 0.670819, -0.710081, -0.452591, 0.145243, 0.050363, -0.072183, -0.147618, -0.010661, 0.632037, -0.679094, -0.719197, -0.147618, 0.050363, -0.072183, 0.162355, 0.162355, 0.162355, 0.376789, 0.149669, 0.397915, 0.397915, 0.149669]"
Cc1ccc2occ(C3NC(N)=Nc4nc5ccccc5n43)c(=O)c2c1,"[-0.375485, 0.156611, -0.111096, -0.19287, 0.229934, -0.131527, 0.147368, -0.235588, 0.310346, -0.482806, 0.653676, -0.681099, -0.750883, 0.504789, -0.695692, 0.173269, -0.179715, -0.126114, -0.114646, -0.187433, 0.099967, -0.207052, 0.425761, -0.59202, -0.128016, -0.139733, 0.124055, 0.124055, 0.124055, 0.127415, 0.154151, 0.146543, 0.063963, 0.385347, 0.40106, 0.40106, 0.12628, 0.107307, 0.108261, 0.117597, 0.118906]"
N#Cc1ccc(NC(=O)NCS(=O)(=O)[O-])cc1,"[-0.563595, 0.333901, -0.008045, -0.088148, -0.204444, 0.28595, -0.462801, 0.710668, -0.664496, -0.437103, -0.162002, 1.316108, -0.76932, -0.76932, -0.773005, -0.204444, -0.088148, 0.137341, 0.141884, 0.382755, 0.336014, 0.135513, 0.135513, 0.141884, 0.137341]"
CC1=Cc2ccccc2C(C#N)N1S(=O)(=O)c1ccccc1,"[-0.401146, 0.236994, -0.260834, 0.081314, -0.137328, -0.091319, -0.093789, -0.12795, -0.012295, 0.056784, 0.326918, -0.493697, -0.339654, 1.120731, -0.577336, -0.577336, -0.12211, -0.078543, -0.08168, -0.059011, -0.08168, -0.078543, 0.133411, 0.133411, 0.133411, 0.146905, 0.120426, 0.111262, 0.110456, 0.124663, 0.155833, 0.126798, 0.124045, 0.120045, 0.124045, 0.126798]"
Clc1nccnc1Sc1ncnc2[nH]cnc12,"[-0.071451, 0.222713, -0.338623, 0.086984, 0.066889, -0.306687, 0.113721, -0.029884, 0.186195, -0.423962, 0.272162, -0.492997, 0.342268, -0.30635, 0.233607, -0.496025, 0.030031, 0.133723, 0.124975, 0.102192, 0.397956, 0.152564]"
O=c1n(COCC)c(Cc2cc(N=[N+]=[N-])ccc2)c(CC)c(=O)[nH]1,"[-0.674585, 0.680523, -0.22464, 0.159626, -0.337825, 0.121545, -0.380279, 0.230928, -0.249865, 0.139481, -0.231828, 0.212189, -0.308111, 0.409866, -0.227668, -0.204376, -0.053948, -0.177072, -0.193204, -0.079813, -0.32113, 0.580709, -0.651491, -0.468605, 0.091815, 0.064869, 0.070681, 0.05521, 0.123773, 0.119817, 0.115417, 0.116537, 0.134664, 0.136472, 0.129614, 0.113577, 0.109583, 0.080542, 0.085664, 0.107273, 0.091836, 0.103238, 0.398991]"
CCCc1nc(C)c2c(Cl)nc3ccc(OC)nc3n12,"[-0.324273, -0.056185, -0.216226, 0.347048, -0.539496, 0.249715, -0.392823, -0.0738, 0.283858, -0.082886, -0.455979, 0.106233, -0.063315, -0.264825, 0.41723, -0.241863, -0.133992, -0.470675, 0.283345, -0.065959, 0.101539, 0.101539, 0.101539, 0.064612, 0.064612, 0.108136, 0.108136, 0.1331, 0.1331, 0.1331, 0.144892, 0.155092, 0.115157, 0.115157, 0.115157]"
O=C1N(C2=NN3C(=[NH+]C(C)=CC3c3ccccc3)N2)C(=O)CC1,"[-0.538284, 0.608038, -0.284958, 0.462284, -0.381748, 0.011401, 0.476456, -0.377694, 0.285139, -0.404902, -0.321687, 0.108133, 0.031022, -0.135714, -0.087491, -0.094331, -0.0911, -0.141699, -0.389048, 0.590797, -0.505812, -0.270409, -0.272146, 0.400839, 0.139282, 0.142445, 0.143822, 0.164455, 0.107751, 0.107137, 0.110147, 0.110349, 0.111517, 0.117325, 0.408928, 0.166159, 0.164001, 0.163774, 0.16582]"
COC(=O)c1sc(C(=O)[O-])cc1-c1ccccc1,"[-0.128976, -0.229377, 0.618911, -0.618949, -0.204316, 0.109128, -0.098944, 0.706604, -0.809086, -0.798031, -0.160079, 0.077299, 0.067293, -0.135277, -0.094074, -0.105522, -0.094001, -0.142067, 0.114439, 0.114439, 0.114439, 0.144708, 0.114355, 0.108181, 0.106364, 0.108181, 0.114355]"
CC(C)(C)OC(=O)C[NH2+]C1(C[NH+]2CCCC2)CCC(O)CC1,"[-0.440351, 0.455549, -0.440934, -0.429097, -0.330671, 0.625306, -0.541964, -0.201656, -0.220228, 0.237585, -0.174887, 0.055403, -0.041279, -0.14059, -0.13435, -0.051861, -0.22444, -0.210469, 0.275216, -0.674738, -0.203263, -0.223208, 0.130098, 0.136143, 0.122921, 0.126016, 0.139319, 0.128399, 0.130877, 0.12663, 0.126407, 0.179488, 0.187204, 0.372748, 0.350463, 0.163573, 0.135042, 0.302543, 0.123248, 0.119922, 0.094641, 0.085436, 0.094618, 0.085852, 0.110433, 0.124391, 0.107399, 0.126167, 0.095288, 0.101014, 0.043755, 0.434538, 0.085965, 0.1004, 0.113363, 0.130628]"
CC(=O)N=c1sc(C(C)=O)nn1-c1cccc(C)c1,"[-0.489079, 0.704873, -0.631984, -0.556517, 0.306969, 0.049065, 0.031735, 0.565847, -0.487723, -0.502502, -0.234866, 0.075385, 0.151749, -0.181892, -0.072243, -0.16157, 0.178811, -0.374903, -0.234707, 0.159013, 0.159013, 0.159013, 0.172691, 0.172691, 0.172691, 0.130015, 0.117105, 0.117006, 0.122686, 0.122686, 0.122686, 0.136255]"
[NH3+]C(c1ccc(Br)c(Br)c1)C(F)(F)F,"[-0.434998, -0.050883, 0.058281, -0.11149, -0.114249, 0.069491, -0.092989, 0.074129, -0.092752, -0.172089, 0.727346, -0.237871, -0.237871, -0.237871, 0.405949, 0.405949, 0.405949, 0.187248, 0.150329, 0.146802, 0.151589]"
[O-]C(=O)c1cc(-c2nc3c(cc2)C(=O)C=C(N)C3=O)c(N)cc1,"[-0.843221, 0.691011, -0.841283, -0.126515, -0.10882, -0.131593, 0.262756, -0.415039, 0.121196, -0.069577, -0.025742, -0.140787, 0.452623, -0.622963, -0.409408, 0.259933, -0.558627, 0.366192, -0.444532, 0.289604, -0.670765, -0.232673, -0.075584, 0.109969, 0.12806, 0.145586, 0.16285, 0.405494, 0.372784, 0.371432, 0.34258, 0.130655, 0.104404]"
COc1cc(C)c(C(F)(F)CCC(=O)[O-])cc1OC,"[-0.131692, -0.191745, 0.162605, -0.287533, 0.158786, -0.37287, -0.145756, 0.535192, -0.24116, -0.24116, -0.26607, -0.265062, 0.753949, -0.817017, -0.873741, -0.216962, 0.135911, -0.261902, -0.131692, 0.102779, 0.102779, 0.102779, 0.132783, 0.119985, 0.119985, 0.119985, 0.113939, 0.113939, 0.113826, 0.113826, 0.132975, 0.102779, 0.102779, 0.102779]"
O=C(OCc1nccs1)c1ccc2c(c1)S(=O)(=O)N=C2O,"[-0.557161, 0.601864, -0.295743, 0.018098, 0.133118, -0.360244, 0.034237, -0.216986, 0.075816, -0.048975, -0.045284, -0.072789, -0.021208, -0.132134, -0.048754, 1.217777, -0.591013, -0.606143, -0.646171, 0.53486, -0.456267, 0.104759, 0.127235, 0.127105, 0.183899, 0.142521, 0.152037, 0.152018, 0.49353]"
Cc1nc(Br)c(Oc2ccccc2)n1C,"[-0.422989, 0.36095, -0.58666, 0.024795, -0.080143, 0.200748, -0.232168, 0.253891, -0.216754, -0.070051, -0.124051, -0.070051, -0.216754, -0.051623, -0.210715, 0.14682, 0.14682, 0.14682, 0.140875, 0.113063, 0.108811, 0.113063, 0.140875, 0.128144, 0.128144, 0.128144]"
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,"[-0.585653, 0.574631, -0.166607, 0.150893, -0.389097, -0.034241, -0.078342, 0.056375, -0.407715, 0.204571, 0.082636, -0.368507, -0.047494, -0.146665, -0.191406, -0.16314, -0.202663, 0.287355, -0.678708, -0.272781, -0.158373, -0.13852, -0.483986, 0.097225, 0.117536, 0.117536, 0.117536, 0.063425, 0.071866, 0.097306, 0.110384, 0.110384, 0.110384, 0.057306, 0.079001, 0.079001, 0.077697, 0.077697, 0.081326, 0.081326, 0.085735, 0.085735, 0.023907, 0.437752, 0.107884, 0.107884, 0.076593, 0.076593, 0.072953, 0.072953, 0.154171, 0.154171, 0.154171]"
CCC(C)(C)[NH+](C)Cc1nnc2n(C)c(=O)c3cc(C)ccc3n12,"[-0.313636, -0.167983, 0.313463, -0.434186, -0.434186, -0.022168, -0.249928, -0.141572, 0.270015, -0.318378, -0.419913, 0.364466, -0.104622, -0.209825, 0.506213, -0.601307, -0.132468, -0.128829, 0.160814, -0.379284, -0.104403, -0.165873, 0.180307, -0.111423, 0.107126, 0.107126, 0.107126, 0.097351, 0.097351, 0.142913, 0.142913, 0.142913, 0.142913, 0.142913, 0.142913, 0.301953, 0.15102, 0.15102, 0.15102, 0.16123, 0.16123, 0.132296, 0.132296, 0.132296, 0.128697, 0.127656, 0.127656, 0.127656, 0.132725, 0.15239]"
CC(NS(=O)(=O)N1CCOCC1)C(C)(C)c1ccccc1,"[-0.391527, 0.183532, -0.560709, 1.263711, -0.657444, -0.632063, -0.304945, -0.056236, 0.044283, -0.347942, 0.04822, -0.058366, 0.132261, -0.39148, -0.375636, 0.061941, -0.147112, -0.09701, -0.118453, -0.097834, -0.15289, 0.118561, 0.118561, 0.118561, 0.055496, 0.365962, 0.09193, 0.09193, 0.080002, 0.080002, 0.080002, 0.080002, 0.09193, 0.09193, 0.110338, 0.110338, 0.110338, 0.110338, 0.110338, 0.110338, 0.108255, 0.103679, 0.104931, 0.103679, 0.108255]"
CCC(CO)Nc1ncc(Br)c2c(F)ccc(N)c12,"[-0.323117, -0.129563, 0.118279, 0.060248, -0.581348, -0.389922, 0.38927, -0.494172, 0.041643, -0.017586, -0.154696, -0.039195, 0.204626, -0.167449, -0.197871, -0.22552, 0.287834, -0.659686, -0.164899, 0.102081, 0.102081, 0.102081, 0.077821, 0.077821, 0.056718, 0.069296, 0.069296, 0.431144, 0.306725, 0.100401, 0.149041, 0.135687, 0.331464, 0.331464]"
O=C(OC=C)N1c2c(c(C)ccc2)C(=O)C[C@@H]1C=C,"[-0.649692, 0.692688, -0.254288, 0.131404, -0.409855, -0.245155, 0.189387, -0.197523, 0.194552, -0.378634, -0.183491, -0.031622, -0.195384, 0.504465, -0.548942, -0.325919, 0.141858, -0.0924, -0.311526, 0.115674, 0.165731, 0.165731, 0.123752, 0.123752, 0.123752, 0.121491, 0.121318, 0.140123, 0.144226, 0.144226, 0.091395, 0.105325, 0.141791, 0.141791]"
CC(C(=O)C1=c2ccccc2=NC1)[NH+]1CCCC(C(F)(F)F)C1,"[-0.39741, 0.03479, 0.422312, -0.477138, -0.069819, 0.028784, -0.128397, -0.068265, -0.052425, -0.172443, 0.24808, -0.467049, -0.064359, -0.027492, -0.051126, -0.133872, -0.144735, -0.201565, 0.764318, -0.257838, -0.257838, -0.257838, -0.060122, 0.144272, 0.144272, 0.144272, 0.15154, 0.122329, 0.123206, 0.126206, 0.132648, 0.157684, 0.157684, 0.327935, 0.122301, 0.122301, 0.095385, 0.095385, 0.097177, 0.097177, 0.153347, 0.138161, 0.138161]"
O=C(OC)c1c(C#Cc2c(C(O)=C)cccc2)cccc1,"[-0.609007, 0.620215, -0.246104, -0.129301, -0.11254, 0.123852, -0.138622, -0.108354, 0.097562, -0.017679, 0.342589, -0.56754, -0.546762, -0.124422, -0.082172, -0.09219, -0.124101, -0.122666, -0.077594, -0.080933, -0.099034, 0.116556, 0.116556, 0.116556, 0.462252, 0.166411, 0.166411, 0.116016, 0.113081, 0.119041, 0.114034, 0.124077, 0.119041, 0.115956, 0.128818]"
O=C(NN1CC[NH+](C)CC1)/C=C/c1ccc(C(C)(C)C)cc1,"[-0.709247, 0.572474, -0.342624, -0.086009, -0.088048, -0.059223, 0.035, -0.241132, -0.058368, -0.091765, -0.286493, -0.040727, 0.069957, -0.131761, -0.149035, 0.065748, 0.227065, -0.385539, -0.382523, -0.379908, -0.138234, -0.129106, 0.352646, 0.096677, 0.11172, 0.133495, 0.115839, 0.342218, 0.147909, 0.141922, 0.140701, 0.115164, 0.131504, 0.099039, 0.113014, 0.151484, 0.107515, 0.113287, 0.111051, 0.1134, 0.108737, 0.108442, 0.107501, 0.111043, 0.109291, 0.111556, 0.105588, 0.107665, 0.107301, 0.11379]"
COc1c(Br)cccc1C1([NH3+])CCC1,"[-0.134662, -0.233011, 0.170858, -0.000885, -0.092101, -0.129486, -0.085753, -0.138794, -0.075698, 0.286602, -0.50679, -0.222361, -0.12908, -0.227918, 0.102568, 0.102568, 0.102568, 0.133788, 0.118023, 0.138985, 0.403557, 0.403557, 0.403557, 0.109186, 0.109186, 0.086582, 0.086582, 0.109186, 0.109186]"
O=c1n(CC(C)C)c(C[NH3+])c(-c2ccccc2)c2c1cccc2,"[-0.654748, 0.477749, -0.108784, -0.082922, 0.104226, -0.36345, -0.363688, 0.093178, -0.029305, -0.419119, -0.105149, 0.063554, -0.153835, -0.083751, -0.105465, -0.083501, -0.141037, 0.07461, -0.096402, -0.086468, -0.095297, -0.061359, -0.132334, 0.101793, 0.100101, 0.051494, 0.110413, 0.111507, 0.106244, 0.108289, 0.111272, 0.10354, 0.129634, 0.125558, 0.408704, 0.393145, 0.367153, 0.122841, 0.11062, 0.110225, 0.109959, 0.118001, 0.111977, 0.118053, 0.114445, 0.10833]"
P(=O)(Oc1occc1C(O)Cc1ccccc1)(N(C)C)N(C)C,"[1.226234, -0.704144, -0.421929, 0.365353, -0.18015, 0.02301, -0.231739, -0.180267, 0.269296, -0.52627, -0.255751, 0.117716, -0.159998, -0.083978, -0.102897, -0.075551, -0.139286, -0.338738, -0.173954, -0.18718, -0.342964, -0.188467, -0.183305, 0.105701, 0.13163, 0.050657, 0.340125, 0.098607, 0.081425, 0.092939, 0.091351, 0.092745, 0.091777, 0.09241, 0.092753, 0.122694, 0.091448, 0.092269, 0.093036, 0.10816, 0.096136, 0.106189, 0.096832, 0.108066, 0.100944, 0.097065]"
NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1,"[-0.645946, 0.591312, -0.709399, 0.189155, -0.484437, 0.283049, -0.093023, -0.125172, -0.110471, -0.17126, 0.101921, 0.109022, 0.143355, -0.161594, -0.075091, -0.096337, -0.075091, -0.161594, -0.348397, 0.391074, 0.391074, 0.149783, 0.137417, 0.173239, 0.124549, 0.117455, 0.113404, 0.117455, 0.124549]"
COC(=O)C1=C(C(=O)NC2CCCCC2)CCC1,"[-0.126476, -0.248276, 0.612101, -0.613426, -0.071298, -0.043685, 0.545774, -0.682101, -0.42492, 0.17645, -0.181762, -0.120716, -0.127974, -0.120716, -0.181762, -0.155153, -0.102929, -0.144534, 0.115293, 0.115293, 0.115293, 0.336783, 0.053129, 0.08104, 0.08104, 0.069319, 0.069319, 0.067536, 0.067536, 0.069319, 0.069319, 0.08104, 0.08104, 0.097736, 0.097736, 0.078264, 0.078264, 0.093553, 0.093553]"
O=C1OCC/C1=C\C[C@@H]1C(=O)CC[C@@H]2[C@@](CO)(C)[C@H](O)CC[C@@]12C,"[-0.652724, 0.602923, -0.313004, 0.082416, -0.188194, -0.091516, -0.025601, -0.150928, -0.156782, 0.518881, -0.540787, -0.263209, -0.141354, -0.073824, 0.054452, 0.075401, -0.557961, -0.383227, 0.217687, -0.667092, -0.204698, -0.180101, 0.147463, -0.391309, 0.084776, 0.084776, 0.109921, 0.109921, 0.113057, 0.098318, 0.098318, 0.104259, 0.118962, 0.118962, 0.085071, 0.085071, 0.063303, 0.061601, 0.061601, 0.438959, 0.110468, 0.110468, 0.110468, 0.041815, 0.365957, 0.088924, 0.088924, 0.084709, 0.084709, 0.119924, 0.119924, 0.119924]"
CC1(C(=O)[O-])C[NH+](Cc2ccccc2)CC1C(=O)[O-],"[-0.370637, 0.044087, 0.687352, -0.818496, -0.801807, -0.079572, 0.042292, -0.102965, 0.064221, -0.139876, -0.095976, -0.096105, -0.095976, -0.139876, -0.038713, -0.174992, 0.697514, -0.842581, -0.758374, 0.120746, 0.120746, 0.120746, 0.115907, 0.115907, 0.325602, 0.113638, 0.113638, 0.11425, 0.108682, 0.10889, 0.108682, 0.11425, 0.108536, 0.108536, 0.101724]"
O=C([O-])COC1(c2ccc(Br)cc2F)CCC1,"[-0.833244, 0.718144, -0.825163, -0.069121, -0.337006, 0.292882, -0.106804, -0.08213, -0.166524, 0.14165, -0.137616, -0.278164, 0.277498, -0.142361, -0.239611, -0.117816, -0.239611, 0.080229, 0.080229, 0.126573, 0.132345, 0.169265, 0.099968, 0.099968, 0.078242, 0.078242, 0.099968, 0.099968]"
CS(=O)(=O)N1CC(F)C(OCc2nc3ccccc3o2)C1,"[-0.561037, 1.239026, -0.661407, -0.661407, -0.308443, -0.105237, 0.189737, -0.217287, 0.101771, -0.297187, -0.054328, 0.393631, -0.511217, 0.137449, -0.151248, -0.109142, -0.086795, -0.192694, 0.176764, -0.222476, -0.094336, 0.217762, 0.217762, 0.217762, 0.113401, 0.113401, 0.065201, 0.084174, 0.121395, 0.121395, 0.133642, 0.115035, 0.116428, 0.149895, 0.104306, 0.104306]"
O=S1(=O)NC(CC2=Cc3ccccc3OC2)C(O)c2ccccc21,"[-0.659336, 1.218448, -0.659336, -0.576266, 0.117316, -0.207691, 0.069007, -0.203523, -0.012187, -0.126661, -0.143537, -0.077258, -0.228132, 0.226756, -0.280236, 0.038105, 0.153299, -0.590358, 0.057498, -0.115498, -0.060896, -0.090688, -0.081657, -0.166427, 0.376874, 0.073474, 0.112272, 0.112272, 0.12872, 0.116243, 0.10633, 0.10572, 0.12966, 0.080694, 0.080694, 0.073161, 0.401565, 0.11861, 0.121315, 0.1267, 0.134953]"
NC(=[NH2+])C1(c2cc(Br)ccc2F)CCC1,"[-0.614619, 0.536093, -0.621834, 0.017178, -0.053496, -0.169179, 0.100463, -0.139221, -0.111152, -0.199245, 0.243837, -0.147872, -0.168653, -0.120702, -0.189256, 0.404436, 0.404436, 0.400707, 0.400707, 0.1484, 0.139108, 0.15804, 0.103346, 0.103346, 0.08422, 0.08422, 0.103346, 0.103346]"
[NH3+]C1CCCCC1n1ncc2c1C(C(=O)[O-])CCC2,"[-0.465751, 0.153929, -0.189159, -0.118401, -0.121835, -0.169974, 0.049393, 0.070574, -0.380185, -0.069731, -0.050013, 0.067337, -0.157398, 0.701866, -0.79723, -0.828253, -0.120232, -0.125546, -0.133579, 0.390434, 0.390434, 0.390434, 0.095009, 0.085209, 0.085209, 0.073918, 0.073918, 0.076884, 0.076884, 0.085762, 0.085762, 0.080652, 0.132278, 0.094007, 0.081339, 0.081339, 0.071422, 0.071422, 0.080935, 0.080935]"
CCC1CCCN(C(=O)C2CCCCCC2[NH3+])C1,"[-0.325505, -0.106385, 0.010566, -0.158868, -0.139446, -0.034752, -0.140649, 0.494029, -0.671779, -0.173725, -0.141566, -0.122094, -0.127148, -0.125956, -0.189846, 0.182559, -0.485097, -0.055816, 0.100045, 0.100045, 0.100045, 0.0685, 0.0685, 0.058234, 0.076003, 0.076003, 0.084466, 0.084466, 0.082806, 0.082806, 0.122913, 0.086367, 0.086367, 0.071568, 0.071568, 0.06763, 0.06763, 0.073051, 0.073051, 0.092087, 0.092087, 0.075529, 0.399158, 0.399158, 0.399158, 0.07612, 0.07612]"
CS(=O)(=O)N1CCCC(c2nccnc2Cl)C1,"[-0.564093, 1.253461, -0.66668, -0.675836, -0.32525, -0.015621, -0.133767, -0.160856, -0.034815, 0.157901, -0.344923, 0.062991, 0.077828, -0.358672, 0.214446, -0.079094, -0.051756, 0.220125, 0.218901, 0.213673, 0.086253, 0.073747, 0.085754, 0.096986, 0.073322, 0.094434, 0.081952, 0.116737, 0.123419, 0.098658, 0.060773]"
COc1ccc(-n2cc(-c3ccccc3)c(C#N)c2N)c(OC)c1,"[-0.125625, -0.237051, 0.295418, -0.251663, -0.123518, 0.02281, -0.067194, -0.14883, -0.028667, 0.078738, -0.145648, -0.09541, -0.110734, -0.09541, -0.145648, -0.248372, 0.386064, -0.646825, 0.353691, -0.686465, 0.229957, -0.203927, -0.129608, -0.374043, 0.108965, 0.108965, 0.108965, 0.133431, 0.134113, 0.145704, 0.10793, 0.107184, 0.103179, 0.107184, 0.10793, 0.371404, 0.371404, 0.111048, 0.111048, 0.111048, 0.148459]"
Brc1sc2c(c1)C[NH2+]C(C(F)(F)F)C2,"[-0.056951, 0.002789, 0.057806, -0.00805, 0.017468, -0.212608, -0.024228, -0.183397, -0.05479, 0.730313, -0.241913, -0.244937, -0.232651, -0.19201, 0.164695, 0.15006, 0.138513, 0.367801, 0.36432, 0.183336, 0.148208, 0.126227]"
COc1cc(C2CC(C(=O)[O-])C2)ccc1Br,"[-0.122204, -0.232277, 0.226515, -0.288043, 0.108498, 0.009113, -0.180448, -0.112005, 0.709935, -0.856012, -0.825939, -0.180448, -0.162123, -0.11887, -0.015014, -0.140733, 0.107717, 0.107717, 0.107717, 0.132409, 0.066896, 0.082086, 0.082086, 0.092778, 0.082086, 0.082086, 0.109059, 0.127418]"
S(=O)(=O)(/C=C/CNC(=O)[C@@H](NC(=O)C)Cc1ccccc1)C,"[1.273095, -0.724104, -0.724104, -0.35737, 0.024841, 0.03174, -0.394472, 0.53707, -0.660811, 0.048666, -0.429277, 0.667369, -0.733987, -0.489117, -0.226517, 0.105905, -0.157185, -0.091921, -0.111931, -0.091921, -0.157185, -0.555863, 0.204093, 0.133443, 0.105676, 0.105676, 0.358806, 0.110157, 0.326066, 0.155303, 0.155303, 0.155303, 0.105718, 0.105718, 0.116058, 0.106254, 0.106838, 0.106254, 0.116058, 0.214785, 0.214785, 0.214785]"
CCCCc1cc(N)c2c(c1)N(C)C(=O)CC(C)O2,"[-0.326243, -0.074867, -0.119571, -0.17158, 0.134628, -0.29697, 0.225476, -0.674123, 0.039175, 0.085219, -0.29196, -0.102687, -0.213264, 0.557735, -0.684086, -0.351001, 0.282314, -0.411749, -0.323129, 0.095589, 0.095589, 0.095589, 0.063172, 0.063172, 0.069293, 0.069293, 0.082908, 0.082908, 0.129873, 0.34195, 0.34195, 0.127224, 0.118257, 0.118257, 0.118257, 0.139268, 0.139268, 0.051884, 0.124327, 0.124327, 0.124327]"
Cc1ccc2cc(C3[NH+]4CC5(C)C[NH+]3CC(C)(C4)C5)c(=O)[nH]c2c1,"[-0.380785, 0.203715, -0.176021, -0.109443, -0.008804, -0.071239, -0.164376, 0.163572, -0.051783, -0.119285, 0.165426, -0.379859, -0.121079, -0.032323, -0.110003, 0.163336, -0.382073, -0.107745, -0.266902, 0.529376, -0.63129, -0.358821, 0.227515, -0.274752, 0.124856, 0.127866, 0.12941, 0.12017, 0.129459, 0.159181, 0.165964, 0.328434, 0.131083, 0.148026, 0.126582, 0.125625, 0.128163, 0.130802, 0.151323, 0.353467, 0.14894, 0.1405, 0.122937, 0.125839, 0.127868, 0.145818, 0.134599, 0.107714, 0.109905, 0.396873, 0.152238]"
CC(C)C1Oc2ccc(N)nc2N(CC(C)(C)[NH3+])C1=O,"[-0.357452, 0.084302, -0.366659, 0.047415, -0.252687, 0.077593, -0.10992, -0.269242, 0.448974, -0.721153, -0.468622, 0.219484, -0.156029, -0.119301, 0.369262, -0.430861, -0.430118, -0.50147, 0.47363, -0.545649, 0.101257, 0.110858, 0.108745, 0.059891, 0.109671, 0.107087, 0.100921, 0.092121, 0.146207, 0.142533, 0.372336, 0.362871, 0.131038, 0.114479, 0.142508, 0.130421, 0.139138, 0.138019, 0.135812, 0.137328, 0.316433, 0.41628, 0.392552]"
O(c1cc2c(cc1)C=C[C@@H]1[C@@]2(CC[NH2+]C)CCCC1)C,"[-0.253426, 0.264735, -0.270279, 0.052375, 0.0336, -0.117386, -0.253198, -0.180604, -0.129679, -0.014621, 0.094072, -0.216691, -0.002108, -0.134587, -0.204537, -0.181082, -0.11843, -0.120514, -0.142031, -0.126121, 0.126954, 0.112811, 0.127187, 0.108879, 0.097245, 0.066248, 0.095645, 0.092606, 0.096872, 0.097517, 0.360259, 0.359056, 0.133139, 0.129658, 0.132261, 0.08163, 0.079732, 0.062904, 0.069114, 0.070036, 0.06428, 0.072583, 0.070349, 0.100989, 0.111513, 0.101044]"
COc1cccc2c1c(N1CC[NH2+]CC1)c(C)n2C,"[-0.136753, -0.183243, 0.235258, -0.296304, -0.091846, -0.239995, 0.116935, -0.183916, -0.02031, -0.1954, -0.068388, -0.028677, -0.183642, -0.028677, -0.068388, 0.115381, -0.375562, -0.024407, -0.215033, 0.10373, 0.10373, 0.10373, 0.120447, 0.104965, 0.117935, 0.082399, 0.082399, 0.106719, 0.106719, 0.367275, 0.367275, 0.106719, 0.106719, 0.082399, 0.082399, 0.125955, 0.125955, 0.125955, 0.116513, 0.116513, 0.116513]"
CC(=O)NCc1ccc(C2C[NH2+]CC2C(N)=O)cc1,"[-0.485417, 0.652946, -0.725652, -0.412092, -0.003344, 0.067007, -0.140427, -0.14654, 0.059612, -0.04602, -0.032367, -0.180716, -0.021804, -0.152852, 0.639934, -0.688281, -0.704913, -0.14654, -0.140427, 0.15358, 0.15358, 0.15358, 0.350124, 0.084516, 0.084516, 0.108408, 0.11685, 0.082395, 0.114083, 0.114083, 0.364831, 0.364831, 0.119737, 0.119737, 0.120587, 0.388597, 0.388597, 0.11685, 0.108408]"
CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C,"[-0.477826, 0.571163, -0.561181, -0.053448, -0.361848, -0.076939, 0.246449, -0.509399, 0.284544, -0.16767, 0.557029, -0.630036, -0.484546, 0.658791, -0.684401, -0.118291, -0.201944, 0.015883, -0.070939, 0.102228, -0.363088, -0.363088, 0.165258, 0.165258, 0.165258, 0.120378, 0.127343, 0.127343, 0.127343, 0.411242, 0.127792, 0.127792, 0.127792, 0.100405, 0.100405, 0.051462, 0.107247, 0.107247, 0.107247, 0.107247, 0.107247, 0.107247]"
CCCN(C(=O)c1ccccc1)n1nnc2ccccc12,"[-0.316991, -0.100629, -0.055822, -0.122354, 0.509167, -0.575512, -0.050895, -0.112109, -0.085243, -0.087629, -0.085243, -0.112109, 0.146885, -0.130027, -0.311309, 0.121707, -0.133532, -0.10249, -0.064831, -0.160687, 0.058551, 0.105756, 0.105756, 0.105756, 0.071122, 0.071122, 0.097658, 0.097658, 0.126716, 0.117089, 0.112189, 0.117089, 0.126716, 0.137091, 0.119678, 0.118151, 0.141552]"
COC(=O)c1c[nH]nc1I,"[-0.128597, -0.253292, 0.631435, -0.621501, -0.225124, 0.024225, -0.04819, -0.360062, 0.12925, -0.027157, 0.1126, 0.1126, 0.1126, 0.165053, 0.37616]"
CCN1C(C(=O)OC)=C(c2ccccc2)c2ccccc2S1(=O)=O,"[-0.355523, 0.035761, -0.239138, 0.018655, 0.578518, -0.55826, -0.219585, -0.136437, -0.120369, 0.063681, -0.137009, -0.088955, -0.100086, -0.088955, -0.137009, 0.096979, -0.122649, -0.056001, -0.097924, -0.075378, -0.170874, 1.174416, -0.620131, -0.620131, 0.116936, 0.116936, 0.116936, 0.100792, 0.100792, 0.12132, 0.12132, 0.12132, 0.116493, 0.107501, 0.104844, 0.107501, 0.116493, 0.116222, 0.124386, 0.1275, 0.139107]"
OC(CC[NH2+]CCC1=c2ccccc2=NC1)C(F)(F)Cl,"[-0.581777, 0.105724, -0.222024, 0.007893, -0.189518, -0.002793, -0.205404, 0.110665, -0.055854, -0.104642, -0.107703, -0.044496, -0.186539, 0.255322, -0.567425, -0.072787, 0.556322, -0.210673, -0.210673, -0.221818, 0.453126, 0.12513, 0.109507, 0.109507, 0.106078, 0.106078, 0.365329, 0.365329, 0.110686, 0.110686, 0.118198, 0.118198, 0.11435, 0.113112, 0.119486, 0.124342, 0.139526, 0.139526]"
O=C(NC12CC3CC(C1)CC(C2)C3)C1=COCCO1,"[-0.734593, 0.558737, -0.435526, 0.282873, -0.243289, 0.050839, -0.193839, 0.050581, -0.235119, -0.196587, 0.050437, -0.25136, -0.193237, -0.002325, -0.054914, -0.220973, 0.017697, 0.020348, -0.230927, 0.353835, 0.065348, 0.089515, 0.051365, 0.072801, 0.073185, 0.048983, 0.088553, 0.091617, 0.072936, 0.072859, 0.049785, 0.084454, 0.087751, 0.074266, 0.070224, 0.13972, 0.085192, 0.104734, 0.105565, 0.078491]"
CC(C)(C)CCNS(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2,"[-0.38847, 0.269202, -0.38847, -0.38847, -0.20443, 0.054538, -0.527874, 1.238363, -0.652213, -0.652213, -0.259802, 0.114194, -0.02082, 0.025641, -0.070973, 0.710632, -0.790341, -0.786941, -0.177113, -0.002172, -0.189604, -0.033924, 0.106955, 0.106955, 0.106955, 0.106955, 0.106955, 0.106955, 0.106955, 0.106955, 0.106955, 0.087119, 0.087119, 0.061331, 0.061331, 0.362484, 0.115588, 0.115588, 0.113745, 0.113745, 0.378437, 0.378437, 0.141872, 0.141872]"
Fc1nccc(I)c1OC1CC1,"[-0.139531, 0.369564, -0.467235, 0.138759, -0.180111, 0.022704, -0.020384, 0.067901, -0.268916, 0.158608, -0.269691, -0.269691, 0.111419, 0.15136, 0.085634, 0.127402, 0.127402, 0.127402, 0.127402]"
COc1cc(Cl)c(C(C(=O)[O-])C2CC2)cc1Cl,"[-0.124256, -0.278463, 0.203532, -0.254253, 0.10961, -0.086791, 0.051017, -0.161651, 0.705723, -0.8456, -0.81579, -0.012549, -0.242532, -0.242532, -0.190965, 0.051355, -0.115089, 0.104415, 0.104415, 0.104415, 0.165344, 0.113597, 0.070546, 0.110777, 0.110777, 0.110777, 0.110777, 0.143393]"
COC(OC)C1OC(CO)C(n2cnc3c(N)ncnc23)C1O,"[-0.12494, -0.358762, 0.278756, -0.319486, -0.129451, 0.054456, -0.369037, 0.118527, 0.082179, -0.635591, -0.002305, -0.079764, 0.136876, -0.456797, -0.042163, 0.443513, -0.631454, -0.58746, 0.281413, -0.521712, 0.266751, 0.174769, -0.625382, 0.115116, 0.093325, 0.102946, 0.069742, 0.117085, 0.101921, 0.097621, 0.089601, 0.056709, 0.076331, 0.080158, 0.441506, 0.100681, 0.12677, 0.388685, 0.395212, 0.091635, 0.067699, 0.434321]"
CC(C)(C)Cn1cc(-c2nccc(Cl)n2)cn1,"[-0.389376, 0.252403, -0.389376, -0.389376, -0.128754, 0.208489, -0.073999, -0.132867, 0.424987, -0.455334, 0.186208, -0.26806, 0.358686, -0.117407, -0.47667, -0.003747, -0.38546, 0.110768, 0.110768, 0.110768, 0.110768, 0.110768, 0.110768, 0.110768, 0.110768, 0.110768, 0.106652, 0.106652, 0.150196, 0.11299, 0.171709, 0.134539]"
COc1ccc(-c2cc(=O)c3ccccc3o2)c(N)c1,"[-0.128814, -0.247691, 0.294846, -0.297386, -0.065385, -0.185302, 0.329234, -0.388145, 0.474816, -0.650465, -0.141895, -0.07537, -0.112627, -0.049351, -0.202429, 0.25539, -0.192581, 0.320197, -0.666632, -0.379664, 0.106884, 0.106884, 0.106884, 0.125554, 0.118624, 0.173025, 0.114911, 0.12007, 0.121251, 0.147544, 0.358209, 0.358209, 0.151205]"
CC(C)c1cccc(OC2CC2)c1NS(C)(=O)=O,"[-0.361143, 0.098206, -0.361143, 0.039398, -0.181143, -0.060974, -0.244786, 0.188072, -0.246074, 0.16237, -0.266417, -0.266417, 0.056024, -0.547715, 1.308314, -0.559165, -0.673483, -0.673483, 0.104903, 0.104903, 0.104903, 0.045122, 0.104903, 0.104903, 0.104903, 0.105795, 0.110748, 0.129953, 0.07604, 0.127333, 0.127333, 0.127333, 0.127333, 0.366881, 0.205425, 0.205425, 0.205425]"
CC(O)C(=O)Nc1cc(F)c(OC(C)(C)C)c(F)c1,"[-0.403777, 0.17522, -0.628984, 0.518871, -0.59537, -0.411127, 0.301341, -0.34934, 0.234786, -0.130632, 0.004715, -0.327829, 0.439706, -0.432865, -0.432865, -0.432865, 0.234786, -0.130632, -0.34934, 0.128557, 0.128557, 0.128557, 0.084878, 0.426939, 0.36846, 0.165782, 0.124299, 0.124299, 0.124299, 0.124299, 0.124299, 0.124299, 0.124299, 0.124299, 0.124299, 0.165782]"
COc1cc(C2[NH2+]C3(CCCC3)C(=O)N2C)cc(Cl)c1O,"[-0.1248, -0.220031, 0.170429, -0.24168, 0.003156, 0.201129, -0.27833, 0.156221, -0.198512, -0.109545, -0.109545, -0.198512, 0.451616, -0.614207, -0.141321, -0.201491, -0.2109, 0.036989, -0.092798, 0.154903, -0.466512, 0.101881, 0.101881, 0.101881, 0.151514, 0.132606, 0.372248, 0.372248, 0.110792, 0.110792, 0.076148, 0.076148, 0.076148, 0.076148, 0.110792, 0.110792, 0.125755, 0.125755, 0.125755, 0.134838, 0.439621]"
COC(=O)c1nc2n(n1)CCCN2C(=O)c1ccnc(Cl)c1,"[-0.125533, -0.242807, 0.57804, -0.573592, 0.174046, -0.531358, 0.396017, 0.110094, -0.348263, -0.049139, -0.1762, -0.025564, -0.200588, 0.541033, -0.576712, 0.028826, -0.172886, 0.141654, -0.422297, 0.320387, -0.129381, -0.215324, 0.118877, 0.118877, 0.118877, 0.117001, 0.117001, 0.118405, 0.118405, 0.108677, 0.108677, 0.160507, 0.112285, 0.181958]"
Cc1ccc(C)c2c(C)c(C(=O)N3CCC(O)C(C)C3)[nH]c12,"[-0.356228, 0.057506, -0.183623, -0.220337, 0.120609, -0.36, -0.114354, 0.011147, -0.347655, -0.020439, 0.49484, -0.6929, -0.143659, -0.011185, -0.228515, 0.237709, -0.663899, -0.018491, -0.356821, -0.056522, -0.303226, 0.107406, 0.117461, 0.117461, 0.117461, 0.107448, 0.107286, 0.115782, 0.115782, 0.115782, 0.1169, 0.1169, 0.1169, 0.085979, 0.085979, 0.101311, 0.101311, 0.050458, 0.43036, 0.079982, 0.109958, 0.109958, 0.109958, 0.081698, 0.081698, 0.354826]"
N#CC([NH2+]C1CC1)c1ccccc1Br,"[-0.42889, 0.28505, 0.081803, -0.240563, 0.099751, -0.249823, -0.249823, -0.02853, -0.110426, -0.083992, -0.056827, -0.131219, 0.063662, -0.069601, 0.180829, 0.349368, 0.349368, 0.11769, 0.143992, 0.143992, 0.143992, 0.143992, 0.148119, 0.125497, 0.129301, 0.143287]"
Cc1cc(C)c(C)c(CC(CC(=O)[O-])[NH+](C)C)c1C,"[-0.36288, 0.092313, -0.243731, 0.092313, -0.36288, 0.032449, -0.362095, -0.012085, -0.228788, 0.137631, -0.357209, 0.739017, -0.821179, -0.737832, 0.02177, -0.242311, -0.242311, 0.032449, -0.362095, 0.114941, 0.114941, 0.114941, 0.106699, 0.114941, 0.114941, 0.114941, 0.116125, 0.116125, 0.116125, 0.103415, 0.103415, 0.081906, 0.136333, 0.136333, 0.289204, 0.140625, 0.140625, 0.140625, 0.140625, 0.140625, 0.140625, 0.116125, 0.116125, 0.116125]"
Cc1ccc(NC(=O)c2cc3c(s2)CCN3S(C)(=O)=O)cn1,"[-0.408671, 0.313083, -0.188285, -0.134717, 0.196943, -0.389014, 0.55047, -0.627753, -0.143177, -0.200635, 0.129489, -0.03357, 0.09345, -0.154153, 0.014519, -0.318918, 1.283694, -0.570956, -0.655168, -0.669612, 0.007779, -0.462139, 0.129041, 0.129041, 0.129041, 0.134634, 0.150684, 0.342247, 0.172778, 0.114732, 0.114732, 0.090356, 0.090356, 0.223596, 0.223596, 0.223596, 0.098912]"
NC1=Nc2nc3ccccc3n2[C@H](C=Cc2ccco2)N1,"[-0.680712, 0.651135, -0.750436, 0.500774, -0.698105, 0.169727, -0.179604, -0.124289, -0.120014, -0.185876, 0.106382, -0.204761, 0.292869, -0.190799, -0.165284, 0.207328, -0.233959, -0.206905, 0.030722, -0.166754, -0.478305, 0.400031, 0.400031, 0.12392, 0.105907, 0.108357, 0.122616, 0.08539, 0.128282, 0.140244, 0.159319, 0.150228, 0.128699, 0.373841]"
O=C([O-])C[N+]1=C(c2ccccc2)CC(c2ccccc2)n2nnnc21,"[-0.751662, 0.705223, -0.795569, -0.217802, 0.021188, 0.351822, -0.02275, -0.112597, -0.084141, -0.080282, -0.084141, -0.112597, -0.323711, 0.10706, 0.030573, -0.140862, -0.090511, -0.094526, -0.090511, -0.140862, 0.047607, -0.118608, -0.094782, -0.314422, 0.311902, 0.160731, 0.160731, 0.13674, 0.122095, 0.118804, 0.122095, 0.13674, 0.209025, 0.209025, 0.136789, 0.12399, 0.111993, 0.110221, 0.111993, 0.12399]"
Cc1ncsc1C(=O)Nc1nc(-c2ccco2)n[nH]1,"[-0.399744, 0.331918, -0.423615, 0.05198, 0.118108, -0.260033, 0.604486, -0.586759, -0.450751, 0.514234, -0.604733, 0.270871, 0.124577, -0.202567, -0.197078, 0.038298, -0.16207, -0.371795, -0.192957, 0.140141, 0.140141, 0.140141, 0.183237, 0.358863, 0.155527, 0.157083, 0.134336, 0.388162]"
Cc1ccc(N)c2c(Br)cnc(N3CC[NH2+]CC3)c12,"[-0.374939, 0.112402, -0.141922, -0.204708, 0.256886, -0.702202, -0.037642, 0.037381, -0.1272, 0.011672, -0.419181, 0.315294, -0.223673, -0.057102, -0.029051, -0.194909, -0.028759, -0.061329, -0.081388, 0.110541, 0.111206, 0.111687, 0.117112, 0.134656, 0.342479, 0.349815, 0.108533, 0.077403, 0.105527, 0.115883, 0.10927, 0.388488, 0.370157, 0.112771, 0.114861, 0.059069, 0.110912]"
CC[NH2+]C(C)C(=O)c1ccc(Br)s1,"[-0.35979, 0.045616, -0.207691, 0.064985, -0.384506, 0.418155, -0.497617, -0.135089, -0.054754, -0.158025, 0.03037, -0.0188, 0.112762, 0.123129, 0.123129, 0.123129, 0.106122, 0.106122, 0.352376, 0.352376, 0.131277, 0.137268, 0.137268, 0.137268, 0.148064, 0.166856]"
CN(C)C(=O)c1c(OC2CC2)cncc1C(C)(C)C,"[-0.225806, -0.052281, -0.225806, 0.501883, -0.66427, -0.154716, 0.200754, -0.227444, 0.156342, -0.265, -0.265, -0.042754, -0.390487, 0.041729, 0.022567, 0.236204, -0.387397, -0.387397, -0.387397, 0.11629, 0.11629, 0.11629, 0.11629, 0.11629, 0.11629, 0.082389, 0.128913, 0.128913, 0.128913, 0.128913, 0.109777, 0.090981, 0.113304, 0.113304, 0.113304, 0.113304, 0.113304, 0.113304, 0.113304, 0.113304, 0.113304]"
CC1CC([NH2+]C2CC2)c2cccc(Br)c2S1(=O)=O,"[-0.343482, -0.071131, -0.225108, 0.088991, -0.237959, 0.094601, -0.256503, -0.256503, 0.06653, -0.146611, -0.024156, -0.1365, 0.119787, -0.088186, -0.183448, 1.118049, -0.662694, -0.662694, 0.132006, 0.132006, 0.132006, 0.157641, 0.129506, 0.129506, 0.147573, 0.371727, 0.371727, 0.114741, 0.139053, 0.139053, 0.139053, 0.139053, 0.15125, 0.131135, 0.14998]"
Cc1ccc(S(=O)(=O)c2ncccc2C[NH+](C)C)cc1,"[-0.38772, 0.205324, -0.1582, -0.064349, -0.128575, 1.062985, -0.621535, -0.650794, 0.012188, -0.327848, 0.105756, -0.09921, -0.100222, 0.070452, -0.09873, 0.08093, -0.256047, -0.244335, -0.069901, -0.149712, 0.129572, 0.129572, 0.129572, 0.132003, 0.125054, 0.107169, 0.145172, 0.159757, 0.141684, 0.141684, 0.324791, 0.14941, 0.14941, 0.14941, 0.14941, 0.14941, 0.14941, 0.125054, 0.132003]"
NC(=[NH2+])c1cc(Cl)ccc1Sc1cc(F)ccc1F,"[-0.625117, 0.554638, -0.601725, -0.051817, -0.168697, 0.161326, -0.123249, -0.129274, -0.098711, 0.035574, -0.073758, -0.030648, -0.249197, 0.291122, -0.164266, -0.191204, -0.185944, 0.239109, -0.157287, 0.408518, 0.408518, 0.407245, 0.407245, 0.163551, 0.14961, 0.13773, 0.169693, 0.154445, 0.162573]"
NC(=[NH2+])C1(c2cccc(C(F)(F)F)c2)CCCC1,"[-0.630199, 0.527165, -0.616139, -0.002197, 0.070632, -0.133286, -0.074437, -0.094101, -0.13128, 0.765331, -0.256929, -0.256929, -0.256929, -0.132357, -0.174117, -0.115307, -0.115307, -0.174117, 0.413357, 0.413357, 0.401768, 0.401768, 0.118254, 0.122246, 0.12723, 0.125169, 0.094352, 0.094352, 0.074985, 0.074985, 0.074985, 0.074985, 0.094352, 0.094352]"
COc1ccc(OC)c2c1C1C=CC2(OC)C(O)C1,"[-0.127149, -0.241968, 0.187937, -0.218298, -0.224566, 0.203008, -0.204527, -0.140476, -0.139028, -0.057656, 0.021627, -0.119977, -0.221695, 0.225024, -0.31595, -0.116687, 0.190945, -0.642705, -0.206947, 0.102719, 0.102719, 0.102719, 0.127232, 0.128167, 0.102719, 0.102719, 0.102719, 0.081268, 0.122135, 0.132809, 0.094962, 0.094962, 0.094962, 0.044652, 0.41838, 0.096623, 0.096623]"
CCOC(=O)NC(Oc1cc(C)ncn1)C(Cl)(Cl)Cl,"[-0.365171, 0.133399, -0.32097, 0.754981, -0.682945, -0.516299, 0.24633, -0.268463, 0.473031, -0.356514, 0.403031, -0.415099, -0.525943, 0.301448, -0.476728, 0.223948, -0.097555, -0.097555, -0.097555, 0.119011, 0.119011, 0.119011, 0.069535, 0.069535, 0.38516, 0.096563, 0.184783, 0.140213, 0.140213, 0.140213, 0.101382]"
Cc1ccc(C=CS(=O)(=O)N(C)CCc2ccccn2)cc1,"[-0.379391, 0.177108, -0.160411, -0.117195, 0.067267, -0.003458, -0.358558, 1.205238, -0.652335, -0.652335, -0.267874, -0.214424, -0.00029, -0.234778, 0.282977, -0.180824, -0.023955, -0.156454, 0.105756, -0.471277, -0.117195, -0.160411, 0.123044, 0.123044, 0.123044, 0.117669, 0.118349, 0.1316, 0.195569, 0.113398, 0.113398, 0.113398, 0.088098, 0.088098, 0.104069, 0.104069, 0.093631, 0.113125, 0.125303, 0.087894, 0.118349, 0.117669]"
O=S(=O)(N1CCOCC1)n1cnc2ccccc12,"[-0.542409, 1.198997, -0.542409, -0.314713, -0.058107, 0.049732, -0.339136, 0.049732, -0.058107, -0.248328, 0.197099, -0.488351, 0.155889, -0.157116, -0.106085, -0.091271, -0.179244, 0.115874, 0.094197, 0.094197, 0.083082, 0.083082, 0.083082, 0.083082, 0.094197, 0.094197, 0.157334, 0.130794, 0.113173, 0.1157, 0.131835]"
CC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3c1ccco1)C2O,"[-0.372719, 0.096007, -0.372719, 0.013509, -0.110012, -0.024046, -0.110012, 0.013509, 0.096007, -0.372719, -0.372719, -0.110012, -0.024046, -0.110012, 0.109294, 0.100408, -0.190183, -0.200629, 0.050526, -0.137198, 0.138466, -0.548404, 0.111794, 0.111794, 0.111794, 0.054752, 0.111794, 0.111794, 0.111794, 0.136008, 0.136008, 0.36906, 0.136008, 0.136008, 0.054752, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.136008, 0.136008, 0.36906, 0.136008, 0.136008, 0.175941, 0.177835, 0.159589, 0.144775, 0.077373, 0.424981]"
Cc1nnc(C(C)Sc2nnc(SCc3ccccc3)n2N)o1,"[-0.456384, 0.487282, -0.393953, -0.340776, 0.370246, -0.012234, -0.355039, -0.078438, 0.196104, -0.375277, -0.384276, 0.188457, -0.054446, -0.174932, 0.105739, -0.149418, -0.091421, -0.104897, -0.091421, -0.149418, 0.116958, -0.572258, -0.226561, 0.171575, 0.171575, 0.171575, 0.136525, 0.130527, 0.130527, 0.130527, 0.122982, 0.122982, 0.115496, 0.110313, 0.110056, 0.110313, 0.115496, 0.347947, 0.347947]"
O=C(OC)CN1C(=O)c2c3c(cc(N=[N+]=[N-])c2)cccc3C1=O,"[-0.582553, 0.624271, -0.251572, -0.127582, -0.188842, -0.182833, 0.512997, -0.570581, -0.079119, 0.036077, 0.07894, -0.179425, 0.199577, -0.303026, 0.408462, -0.22563, -0.130941, -0.089533, -0.094817, -0.043986, -0.109936, 0.518682, -0.581193, 0.111499, 0.122828, 0.110463, 0.15578, 0.162236, 0.159045, 0.149118, 0.135285, 0.130414, 0.125896]"
CCC([NH3+])c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.340422, -0.134505, 0.147595, -0.47545, 0.122171, -0.422437, 0.192781, 0.031262, -0.118058, -0.226449, 0.219525, -0.550161, 0.177131, -0.145989, -0.256663, -0.267944, 0.091999, 0.110286, 0.110286, 0.110286, 0.100031, 0.100031, 0.119209, 0.401991, 0.401991, 0.401991, 0.105794, 0.152164, 0.485142, 0.162056, 0.194354]"
O(c1c(C(C#Cc2c(N)nc(N)nc2C)C)cc(OC)cc1)C,"[-0.227376, 0.17625, -0.003073, 0.095122, -0.13505, -0.140835, -0.180195, 0.483204, -0.637161, -0.679738, 0.632897, -0.717676, -0.663198, 0.365881, -0.402927, -0.350912, -0.256305, 0.241519, -0.253836, -0.12669, -0.222485, -0.211566, -0.131422, 0.08596, 0.383789, 0.357788, 0.386712, 0.391097, 0.136646, 0.128785, 0.139453, 0.115684, 0.11215, 0.114854, 0.122447, 0.098555, 0.10979, 0.098067, 0.125509, 0.128968, 0.099704, 0.099444, 0.110171]"
n1[nH]ccc1Nc1ncc(CC)c2n1c(CCC)nc2C,"[-0.4729, -0.081139, -0.003212, -0.35594, 0.328212, -0.442626, 0.493988, -0.49761, -0.000714, 0.007785, -0.09995, -0.323868, 0.00928, -0.137921, 0.315702, -0.221173, -0.054742, -0.325569, -0.556153, 0.176515, -0.377187, 0.360115, 0.140169, 0.164492, 0.346713, 0.09673, 0.086839, 0.086839, 0.104599, 0.104599, 0.104599, 0.111555, 0.111555, 0.063122, 0.063122, 0.100775, 0.100775, 0.100775, 0.123949, 0.123949, 0.123949]"
S=C1N=C(O)/C(=C\NCC2OCCC2)C(=O)N1C1CC1,"[-0.745934, 0.463179, -0.613121, 0.555893, -0.473955, -0.339055, 0.189249, -0.186332, -0.086608, 0.191361, -0.382641, 0.076733, -0.150649, -0.196743, 0.536212, -0.611243, -0.176718, 0.10783, -0.240678, -0.247657, 0.491292, 0.140468, 0.34331, 0.10622, 0.12211, 0.056221, 0.050619, 0.063974, 0.083797, 0.089187, 0.094405, 0.092704, 0.084143, 0.12643, 0.129945, 0.131976, 0.124075]"
CNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,"[-0.17277, -0.323202, 0.521561, -0.655015, 0.037027, -0.091787, -0.179883, 0.274974, -0.15065, 0.646101, -0.669681, -0.065022, -0.075287, -0.15069, 0.171174, -0.134716, -0.15069, -0.075287, 0.105276, 0.105276, 0.105276, 0.362009, 0.129313, 0.153691, 0.153691, 0.129313]"
S=C(NN(c1nc(C)nc(C)c1)C)Nc1ccccc1,"[-0.753021, 0.460204, -0.292858, -0.0158, 0.355636, -0.542431, 0.514726, -0.444612, -0.575835, 0.406409, -0.41129, -0.35237, -0.245346, -0.372389, 0.228396, -0.186754, -0.085616, -0.104271, -0.085616, -0.186754, 0.356772, 0.143463, 0.143463, 0.143463, 0.138114, 0.138114, 0.138114, 0.151242, 0.121333, 0.121333, 0.121333, 0.374413, 0.13224, 0.111934, 0.110088, 0.111934, 0.13224]"
O=C([O-])CNc1c(C(=O)[O-])ccc(Cl)c1Cl,"[-0.845545, 0.721109, -0.809415, -0.140033, -0.429338, 0.179879, -0.152066, 0.706619, -0.820586, -0.775493, -0.069008, -0.174126, 0.107783, -0.119527, -0.008519, -0.081432, 0.095924, 0.095924, 0.257097, 0.120973, 0.139778]"
COC(=O)[C@H](NS(=O)(=O)C[C@@]12CC[C@@H](CC1)C2(C)C)C(C)(C)C,"[-0.1341, -0.22288, 0.58139, -0.610418, -0.021458, -0.566364, 1.277433, -0.660522, -0.660522, -0.382325, 0.118114, -0.190726, -0.153939, -0.032989, -0.153939, -0.190726, 0.158384, -0.383902, -0.383902, 0.242824, -0.391473, -0.391473, -0.391473, 0.116551, 0.116551, 0.116551, 0.099373, 0.350328, 0.174583, 0.174583, 0.078833, 0.078833, 0.074721, 0.074721, 0.066911, 0.074721, 0.074721, 0.078833, 0.078833, 0.112688, 0.112688, 0.112688, 0.112688, 0.112688, 0.112688, 0.115468, 0.115468, 0.115468, 0.115468, 0.115468, 0.115468, 0.115468, 0.115468, 0.115468]"
s1c2c(=O)[nH]c(CS/C(=N/C)NC)nc2cc1,"[0.124243, -0.242901, 0.582014, -0.680423, -0.387642, 0.457745, -0.244886, -0.147724, 0.345025, -0.47295, -0.152029, -0.376727, -0.155775, -0.512655, 0.263737, -0.190198, -0.130242, 0.387457, 0.138181, 0.138181, 0.092737, 0.092737, 0.092737, 0.334477, 0.101043, 0.101043, 0.101043, 0.156531, 0.185222]"
CC(C)([NH3+])Cn1nc(-c2cccs2)c2ccccc2c1=O,"[-0.433566, 0.375232, -0.433566, -0.533103, -0.156788, 0.066485, -0.287082, 0.152101, -0.053137, -0.146251, -0.112394, -0.188177, 0.072507, 0.027578, -0.109359, -0.062252, -0.073314, -0.085898, -0.06659, 0.44725, -0.624022, 0.134414, 0.134414, 0.134414, 0.134414, 0.134414, 0.134414, 0.414948, 0.414948, 0.414948, 0.12729, 0.12729, 0.140083, 0.130396, 0.165624, 0.116086, 0.125187, 0.121393, 0.119669]"
CCc1nc(C)cn1C(=O)Nc1ccc(Cl)cc1,"[-0.308252, -0.165829, 0.35715, -0.564056, 0.241646, -0.385408, -0.207153, -0.160479, 0.66158, -0.602727, -0.429475, 0.248545, -0.175669, -0.144771, 0.13393, -0.155938, -0.144771, -0.175669, 0.103021, 0.103021, 0.103021, 0.105667, 0.105667, 0.128782, 0.128782, 0.128782, 0.177718, 0.346147, 0.135507, 0.137861, 0.137861, 0.135507]"
[O-]C(=O)c1c(-c2ccc(CN3C(=O)C4(N=C3)CCCC4)cc2)cccc1,"[-0.82552, 0.709639, -0.815659, -0.096174, 0.039153, 0.060271, -0.130447, -0.139738, 0.061093, -0.057862, -0.137598, 0.466776, -0.587072, 0.169853, -0.54775, 0.210159, -0.164145, -0.112387, -0.116203, -0.170391, -0.138516, -0.131339, -0.139861, -0.104232, -0.100869, -0.12353, 0.115632, 0.116092, 0.104479, 0.100666, 0.145266, 0.095289, 0.087945, 0.073163, 0.071787, 0.077342, 0.066777, 0.096355, 0.091773, 0.118915, 0.114276, 0.112931, 0.108919, 0.109459, 0.115282]"
O=c1cc(C=Cc2ccccc2)ccn1C1CC[NH2+]CC1,"[-0.721897, 0.511142, -0.336015, 0.191086, -0.14406, -0.119252, 0.092429, -0.145088, -0.097283, -0.105116, -0.097283, -0.145088, -0.245611, 0.042826, -0.084173, 0.114736, -0.226132, 0.006615, -0.20212, 0.006615, -0.226132, 0.149251, 0.121804, 0.119023, 0.112089, 0.10955, 0.107871, 0.10955, 0.112089, 0.133223, 0.138045, 0.075192, 0.11491, 0.11491, 0.107266, 0.107266, 0.376704, 0.376704, 0.107266, 0.107266, 0.11491, 0.11491]"
O=C1N(CCC#N)N=C(c2ccc(OCc3ccc(C)cc3)cc2)OC1,"[-0.608459, 0.488391, 0.005919, -0.03275, -0.216452, 0.401804, -0.556072, -0.440362, 0.364368, -0.065928, -0.072475, -0.240756, 0.281006, -0.258152, 0.028172, 0.044371, -0.147872, -0.15908, 0.15683, -0.374309, -0.166032, -0.134826, -0.211304, -0.081295, -0.225214, -0.068294, 0.102621, 0.110839, 0.165942, 0.163285, 0.119582, 0.138171, 0.082981, 0.082869, 0.112403, 0.112835, 0.118755, 0.117873, 0.117271, 0.11162, 0.110498, 0.140037, 0.111479, 0.131042, 0.138668]"
Nc1cc(I)c2[nH]ncc2c1,"[-0.726004, 0.296149, -0.229468, -0.01515, -0.07981, 0.092347, -0.149994, -0.337339, -0.063462, 0.007873, -0.269745, 0.351099, 0.351099, 0.144269, 0.348973, 0.138236, 0.140926]"
O=C1CC(C(=O)N2CCc3ccccc3C2)=c2ccccc2=N1,"[-0.664549, 0.657478, -0.341508, 0.074586, 0.470073, -0.619658, -0.132559, -0.035492, -0.193901, 0.058353, -0.153568, -0.1061, -0.105357, -0.14746, 0.025272, -0.060383, -0.036936, -0.097016, -0.100166, 0.002206, -0.197702, 0.343526, -0.610747, 0.20237, 0.20237, 0.096798, 0.096798, 0.105955, 0.105955, 0.113617, 0.107683, 0.107944, 0.113332, 0.102735, 0.102735, 0.122235, 0.126345, 0.132548, 0.132188]"
CCC(C)n1nccc1NC(=O)C(C)[NH+]1CC(n2cccn2)C1,"[-0.320193, -0.13144, 0.146814, -0.380037, 0.061532, -0.405223, 0.005744, -0.329049, 0.257329, -0.420579, 0.547471, -0.580044, 0.03507, -0.383687, -0.030868, -0.101574, 0.071618, 0.145887, -0.082639, -0.230367, 0.010592, -0.430773, -0.090297, 0.106863, 0.10246, 0.102444, 0.08056, 0.077441, 0.082623, 0.121511, 0.11068, 0.125632, 0.133025, 0.162722, 0.367405, 0.127132, 0.141342, 0.137575, 0.148841, 0.339802, 0.155604, 0.153363, 0.116025, 0.161593, 0.150212, 0.130794, 0.147009, 0.152056]"
CCOC(=O)c1cccc(Br)c1C(=O)OCC,"[-0.363965, 0.12114, -0.282347, 0.595344, -0.57437, -0.054284, -0.098278, -0.053497, -0.115483, 0.095432, -0.089913, -0.110149, 0.604853, -0.584657, -0.298221, 0.129213, -0.363965, 0.120842, 0.120842, 0.120842, 0.07575, 0.07575, 0.137511, 0.133066, 0.144518, 0.07575, 0.07575, 0.120842, 0.120842, 0.120842]"
CCOc1cccc2c1N(C)CC([NH3+])(C(=O)[O-])C2,"[-0.371256, 0.113503, -0.252421, 0.183375, -0.24476, -0.10425, -0.187876, 0.034336, 0.008967, -0.136202, -0.225873, -0.102693, 0.147156, -0.460606, 0.653648, -0.775241, -0.783125, -0.230436, 0.116729, 0.116729, 0.116729, 0.06693, 0.06693, 0.129393, 0.105504, 0.112817, 0.100152, 0.100152, 0.100152, 0.098099, 0.098099, 0.389942, 0.389942, 0.389942, 0.117758, 0.117758]"
O=S(=O)(C1=Cc2ccccc2CC1)N1CCOCC1C1CC1,"[-0.642787, 1.147971, -0.642787, -0.119998, -0.081805, 0.041751, -0.123527, -0.112138, -0.076396, -0.159939, 0.083321, -0.157442, -0.138286, -0.345615, -0.048706, 0.063104, -0.34215, 0.020012, 0.092947, -0.053664, -0.240668, -0.240668, 0.13278, 0.117923, 0.113039, 0.112209, 0.117199, 0.099667, 0.099667, 0.100216, 0.100216, 0.087313, 0.087313, 0.073629, 0.073629, 0.075886, 0.075886, 0.074723, 0.084326, 0.112962, 0.112962, 0.112962, 0.112962]"
O=S(=O)(Nc1nc(C2CC2)cs1)c1c(F)cccc1F,"[-0.605775, 1.25458, -0.605775, -0.564186, 0.336679, -0.50022, 0.231987, -0.055586, -0.224729, -0.224729, -0.295826, 0.062158, -0.36338, 0.344674, -0.136747, -0.247935, 0.023424, -0.247935, 0.344674, -0.136747, 0.399307, 0.095921, 0.116358, 0.116358, 0.116358, 0.116358, 0.177246, 0.171131, 0.131229, 0.171131]"
CCC1N=C(C(=O)NCCc2cnn(C)c2)C(C)=C1C(=O)OC,"[-0.31997, -0.108176, 0.113622, -0.369331, 0.096559, 0.52374, -0.63661, -0.377367, 0.038036, -0.164934, 0.000249, -0.066715, -0.462195, 0.243643, -0.26259, -0.160321, 0.155696, -0.372541, -0.191304, 0.613123, -0.607627, -0.238508, -0.129026, 0.102716, 0.102716, 0.102716, 0.08438, 0.08438, 0.107339, 0.327734, 0.073099, 0.073099, 0.098726, 0.098726, 0.136006, 0.1306, 0.1306, 0.1306, 0.162762, 0.132203, 0.132203, 0.132203, 0.113247, 0.113247, 0.113247]"
S1C(C)(C)[C@@H](C(=O)NC2CC2)N2C(=O)c3c(cccc3)[C@H]12,"[-0.216235, 0.227628, -0.399819, -0.399819, -0.062602, 0.53834, -0.649878, -0.405788, 0.149407, -0.260638, -0.260638, -0.21868, 0.514912, -0.603824, -0.104358, 0.044556, -0.127368, -0.064413, -0.100455, -0.072907, 0.072972, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.12936, 0.351006, 0.079494, 0.122808, 0.122808, 0.122808, 0.122808, 0.130888, 0.118713, 0.118568, 0.121995, 0.10027]"
O=C(C1C2CC1N(C(=O)c1ccc[nH]1)C2)N1CCOCC1,"[-0.676717, 0.520177, -0.193097, -0.010871, -0.234348, 0.11337, -0.210339, 0.471399, -0.687859, -0.003328, -0.199044, -0.22834, 0.001527, -0.234668, -0.055893, -0.141986, -0.069436, 0.049178, -0.357768, 0.049178, -0.069436, 0.115676, 0.102587, 0.112329, 0.112329, 0.083958, 0.136254, 0.13857, 0.124412, 0.366347, 0.09331, 0.09331, 0.096651, 0.096651, 0.075654, 0.075654, 0.075654, 0.075654, 0.096651, 0.096651]"
Fc1ccc(COc2cn(-c3ccccc3)nn2)cc1,"[-0.171482, 0.296474, -0.230099, -0.109356, 0.037436, 0.035772, -0.252212, 0.322809, -0.233029, 0.163593, 0.142577, -0.1742, -0.07461, -0.10637, -0.07461, -0.1742, -0.177624, -0.402802, -0.109356, -0.230099, 0.149228, 0.122924, 0.084156, 0.084156, 0.201244, 0.130051, 0.11729, 0.112844, 0.11729, 0.130051, 0.122924, 0.149228]"
BrN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2,"[-0.189902, -0.109381, -0.068516, -0.048827, 0.189637, -0.081861, 0.5098, -0.727819, -0.300274, 0.017137, -0.266335, -0.064653, -0.003286, -0.08002, -0.188769, 0.105917, 0.105917, 0.103795, 0.145454, 0.121948, 0.140884, 0.097815, 0.097815, 0.086362, 0.108106, 0.108106, 0.095475, 0.095475]"
Cc1nc(-c2ccccc2F)nc(SCC(=O)[O-])c1C,"[-0.407768, 0.326924, -0.464151, 0.395973, -0.129721, -0.080615, -0.124425, -0.046035, -0.237901, 0.289285, -0.167825, -0.44426, 0.201507, -0.121808, -0.283558, 0.734673, -0.794088, -0.854494, 0.003888, -0.350893, 0.139072, 0.139072, 0.139072, 0.109629, 0.115265, 0.113965, 0.15092, 0.140842, 0.140842, 0.122203, 0.122203, 0.122203]"
Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2cc(F)ccc2F)c1=O,"[-0.210931, -0.07285, 0.192984, -0.379905, 0.458303, -0.551113, 0.166064, -0.377936, -0.377936, -0.377936, 0.010103, -0.116252, -0.061473, 0.012366, -0.253614, 0.286281, -0.166532, -0.201516, -0.192383, 0.227067, -0.155802, 0.5123, -0.581941, 0.133231, 0.133231, 0.133231, 0.154227, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.146151, 0.163633, 0.15676, 0.158934]"
O=C1Oc2c(c(OC)c(OC)c(OC)c2)[C@@H](c2c(OC)cccc2)C1,"[-0.625622, 0.693, -0.275674, 0.244689, -0.17812, 0.154152, -0.158975, -0.120106, -0.004466, -0.240094, -0.136932, 0.196925, -0.198559, -0.132873, -0.37325, 0.028781, -0.028055, 0.21085, -0.229285, -0.131241, -0.234841, -0.087179, -0.139533, -0.124442, -0.331112, 0.096177, 0.098579, 0.097161, 0.109054, 0.093496, 0.094222, 0.107199, 0.108256, 0.115298, 0.158811, 0.078539, 0.101004, 0.10109, 0.111712, 0.120682, 0.107104, 0.104014, 0.10692, 0.150519, 0.162125]"
FC[C@H](n1c2ncnc(N)c2nc1)CCCCCC,"[-0.200172, 0.053254, 0.07381, -0.084081, 0.278274, -0.552124, 0.291323, -0.589077, 0.452901, -0.628668, -0.043266, -0.479625, 0.134888, -0.183781, -0.124946, -0.124793, -0.128544, -0.0755, -0.327392, 0.080532, 0.078773, 0.082322, 0.086234, 0.38743, 0.380298, 0.150931, 0.093459, 0.091941, 0.071089, 0.078012, 0.069063, 0.068313, 0.06593, 0.066626, 0.060916, 0.060913, 0.095591, 0.096154, 0.092993]"
O=S(=O)(N=[S@@](=O)(c1ccccc1)C(F)F)c1ccccc1,"[-0.663766, 1.257564, -0.663766, -0.762603, 0.937277, -0.561565, -0.088565, -0.073758, -0.080849, -0.044732, -0.080849, -0.073758, 0.272558, -0.170553, -0.170553, -0.114351, -0.074585, -0.083743, -0.05251, -0.083743, -0.074585, 0.137827, 0.132967, 0.12368, 0.132967, 0.137827, 0.145752, 0.132214, 0.126154, 0.12368, 0.126154, 0.132214]"
O=C(Cc1noc(C2(O)CCCC2)n1)NC1CCCC1,"[-0.716728, 0.621074, -0.356218, 0.405517, -0.338903, -0.069127, 0.355874, 0.288007, -0.638171, -0.21619, -0.108207, -0.108207, -0.21619, -0.523545, -0.444332, 0.188809, -0.185874, -0.11163, -0.11163, -0.185874, 0.175629, 0.175629, 0.444814, 0.098893, 0.098893, 0.072254, 0.072254, 0.072254, 0.072254, 0.098893, 0.098893, 0.346593, 0.056681, 0.082382, 0.082382, 0.06452, 0.06452, 0.06452, 0.06452, 0.082382, 0.082382]"
Cc1cc(C)c(N(C)CC(O)CC[NH3+])c(Cl)c1,"[-0.373257, 0.18179, -0.229703, 0.112335, -0.368572, 0.030022, -0.151637, -0.225413, -0.116508, 0.239483, -0.61645, -0.236454, 0.065656, -0.451679, 0.089828, -0.12749, -0.241715, 0.121586, 0.121586, 0.121586, 0.117075, 0.122601, 0.122601, 0.122601, 0.102595, 0.102595, 0.102595, 0.08547, 0.08547, 0.034497, 0.334851, 0.106082, 0.106082, 0.089066, 0.089066, 0.39959, 0.39959, 0.39959, 0.132988]"
C=C[C@H]1[NH2+]CCc2cc(OCC)c(O)c(Cl)c21,"[-0.291778, -0.104623, 0.11937, -0.218397, 0.003802, -0.186314, 0.07374, -0.285051, 0.153303, -0.243695, 0.123906, -0.365634, 0.152584, -0.5125, -0.000482, -0.087741, -0.088113, 0.141932, 0.141932, 0.117718, 0.109141, 0.373331, 0.373331, 0.107306, 0.107306, 0.110665, 0.110665, 0.134483, 0.068344, 0.068344, 0.117452, 0.117452, 0.117452, 0.44077]"
O=C([O-])C1(c2ccc(C3CCC[NH2+]C3)cc2)CCC1,"[-0.835003, 0.696759, -0.824581, -0.012011, 0.065289, -0.137751, -0.154175, 0.069293, -0.038504, -0.158729, -0.150793, -0.002911, -0.19842, -0.027349, -0.155192, -0.145525, -0.167741, -0.129127, -0.164326, 0.105682, 0.112127, 0.075399, 0.082063, 0.082063, 0.09177, 0.09177, 0.100457, 0.100457, 0.372165, 0.372165, 0.102066, 0.102066, 0.112127, 0.105682, 0.078574, 0.078574, 0.07422, 0.07422, 0.078574, 0.078574]"
S(CC1(C)Oc2c(c(C)c(N)c(C)c2C)C1)CCC([O-])=O,"[-0.185427, -0.235976, 0.361386, -0.426796, -0.322872, 0.118029, -0.07565, 0.003811, -0.345434, 0.122901, -0.713671, -0.022051, -0.342836, -0.015317, -0.339314, -0.233871, -0.110232, -0.27609, 0.75085, -0.860703, -0.819394, 0.126164, 0.130955, 0.121854, 0.128981, 0.13168, 0.12285, 0.115712, 0.113548, 0.332324, 0.324446, 0.119091, 0.110817, 0.115161, 0.111948, 0.114073, 0.113774, 0.10865, 0.106516, 0.096869, 0.092219, 0.118857, 0.112168]"
SC/C(=C/OP([O-])(=O)OP([O-])([O-])=O)C,"[-0.326727, -0.103023, -0.018815, 0.106585, -0.364776, 1.489475, -0.935732, -0.941399, -0.629408, 1.59301, -0.976215, -0.978473, -0.984178, -0.304193, -0.015287, 0.024685, 0.057131, 0.068413, 0.139211, 0.059344, 0.040372]"
CN(Cc1nnc2ccccn12)c1ncc(S(N)(=O)=O)s1,"[-0.233572, -0.029509, -0.101232, 0.236566, -0.310285, -0.441846, 0.290901, -0.183614, -0.048089, -0.148863, 0.008692, -0.019495, 0.28545, -0.453632, 0.112557, -0.321722, 1.300528, -0.826169, -0.676076, -0.676076, 0.053249, 0.126232, 0.126232, 0.126232, 0.134402, 0.134402, 0.15818, 0.133195, 0.145607, 0.152724, 0.141501, 0.401766, 0.401766]"
COC(=O)C1OCOC2C(C(=O)OC)OCOC12,"[-0.126507, -0.241197, 0.598216, -0.565159, -0.000311, -0.32614, 0.216149, -0.336452, 0.076429, -0.000311, 0.598216, -0.565159, -0.241197, -0.126507, -0.32614, 0.216149, -0.336452, 0.076429, 0.116986, 0.116986, 0.116986, 0.1109, 0.085136, 0.085136, 0.072841, 0.1109, 0.116986, 0.116986, 0.116986, 0.085136, 0.085136, 0.072841]"
O1C(c2c3c(n(C)c2)cccc3)=NCC12C1CC[N+](O)(C2)CC1,"[-0.312577, 0.438545, -0.190041, 0.000758, 0.093517, 0.057628, -0.232031, -0.046296, -0.186484, -0.107157, -0.120416, -0.129326, -0.568824, -0.061273, 0.24963, -0.067987, -0.161045, -0.099822, 0.328605, -0.475259, -0.173121, -0.097563, -0.15721, 0.121047, 0.138721, 0.118511, 0.15446, 0.126288, 0.10965, 0.107531, 0.094026, 0.097435, 0.103478, 0.100802, 0.105873, 0.099349, 0.146464, 0.136081, 0.466431, 0.157183, 0.158408, 0.147347, 0.130453, 0.101422, 0.096791]"
COc1ccc(Br)cc1C([NH3+])C1(C)CC1,"[-0.133886, -0.201433, 0.22043, -0.212841, -0.115648, 0.089618, -0.153089, -0.180763, -0.051048, 0.108734, -0.467725, 0.138545, -0.384297, -0.262222, -0.262222, 0.108766, 0.108766, 0.108766, 0.137364, 0.133635, 0.144752, 0.097274, 0.397242, 0.397242, 0.397242, 0.119024, 0.119024, 0.119024, 0.119932, 0.119932, 0.119932, 0.119932]"
CC(OCC1CC1)C(=O)Nc1sccc1C(=O)C(C)(C)C,"[-0.396562, 0.104991, -0.343685, 0.055263, -0.037985, -0.240862, -0.240862, 0.560347, -0.614214, -0.374283, 0.175593, 0.079453, -0.196475, -0.122859, -0.165856, 0.420159, -0.513137, 0.170127, -0.378745, -0.378745, -0.378745, 0.131655, 0.131655, 0.131655, 0.080183, 0.065482, 0.065482, 0.086768, 0.113499, 0.113499, 0.113499, 0.113499, 0.329738, 0.175917, 0.134235, 0.11448, 0.11448, 0.11448, 0.11448, 0.11448, 0.11448, 0.11448, 0.11448, 0.11448]"
COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1OC,"[-0.1353, -0.19994, 0.172202, -0.220494, -0.094877, -0.069872, 0.557806, -0.672057, -0.399122, 0.04466, 0.252463, -0.52389, -0.226641, -0.121576, 0.047558, -0.139647, -0.119552, -0.094782, -0.1407, -0.00095, -0.198583, 0.146783, -0.278876, -0.128995, 0.116832, 0.107606, 0.108016, 0.139573, 0.128254, 0.342817, 0.459992, 0.147996, 0.119058, 0.112676, 0.108044, 0.110275, 0.103284, 0.137544, 0.097508, 0.093444, 0.111463]"
COc1nc(OC)nc(-c2c(Cl)cccc2OC)n1,"[-0.130679, -0.22077, 0.640308, -0.573231, 0.641095, -0.220844, -0.128098, -0.623433, 0.4978, -0.203701, 0.148399, -0.106054, -0.202181, -0.03045, -0.246035, 0.261769, -0.205266, -0.131167, -0.624162, 0.120454, 0.120454, 0.120454, 0.120454, 0.120454, 0.120454, 0.137502, 0.124854, 0.139125, 0.110833, 0.110833, 0.110833]"
CN(c1ccccc1C(F)(F)F)S(=O)(=O)CCC[NH3+],"[-0.209406, -0.29124, 0.186063, -0.172391, -0.053998, -0.092046, -0.077341, -0.209771, 0.782552, -0.257423, -0.257423, -0.257423, 1.182339, -0.618515, -0.618515, -0.332258, -0.134282, 0.049679, -0.432114, 0.121725, 0.121725, 0.121725, 0.142505, 0.120532, 0.122885, 0.126953, 0.182569, 0.182569, 0.088436, 0.088436, 0.104868, 0.104868, 0.394573, 0.394573, 0.394573]"
S(=O)(=O)(ON1C(=O)c2c(ccc(N)c2)C1=O)CC,"[1.226175, -0.604795, -0.574668, -0.255037, -0.109616, 0.501587, -0.516912, -0.047919, -0.162772, -0.03553, -0.231172, 0.348387, -0.630995, -0.196422, 0.484776, -0.527321, -0.277799, -0.295562, 0.124781, 0.141683, 0.381745, 0.377942, 0.152518, 0.187088, 0.164959, 0.139546, 0.117366, 0.117969]"
CN(C)c1nccc2cccc(N3CCCC3C(=O)[O-])c12,"[-0.223013, -0.030531, -0.223013, 0.3252, -0.551618, 0.082464, -0.292697, 0.132273, -0.230246, -0.068042, -0.258021, 0.188575, -0.145634, -0.023051, -0.13459, -0.149056, -0.021231, 0.682258, -0.78938, -0.853945, -0.163882, 0.109549, 0.109549, 0.109549, 0.109549, 0.109549, 0.109549, 0.08271, 0.123732, 0.11387, 0.11018, 0.111881, 0.063784, 0.063784, 0.082289, 0.082289, 0.088009, 0.088009, 0.079348]"
S=C1S/C(=C(\c2cc(OC)ccc2)C)C(=O)N1,"[-0.486484, 0.268282, 0.028412, -0.197981, 0.207375, 0.066868, -0.260314, 0.274799, -0.248592, -0.127983, -0.24469, -0.047049, -0.182878, -0.384421, 0.583727, -0.54659, -0.358313, 0.143091, 0.106845, 0.106845, 0.106845, 0.133574, 0.112049, 0.120897, 0.140904, 0.140904, 0.140904, 0.402971]"
O=C(NCC1CCCO1)c1nnc2n(c1=O)CCN2c1ccccc1,"[-0.668396, 0.549151, -0.377417, -0.045543, 0.192463, -0.18974, -0.150053, 0.073304, -0.380358, -0.100447, -0.1501, -0.379129, 0.419659, -0.143843, 0.494262, -0.608012, -0.029076, -0.038156, -0.119086, 0.175596, -0.184485, -0.077906, -0.106672, -0.077906, -0.184485, 0.349314, 0.09376, 0.09376, 0.048712, 0.092036, 0.092036, 0.082902, 0.082902, 0.054052, 0.054052, 0.12036, 0.12036, 0.113757, 0.113757, 0.126623, 0.115513, 0.110344, 0.115513, 0.126623]"
CC1(C)OC(=O)CC1C(=O)N1CCc2nc(C3CC[NH2+]C3)ncc2C1,"[-0.428987, 0.395095, -0.428987, -0.343686, 0.68823, -0.650957, -0.321837, -0.180332, 0.518234, -0.581535, -0.182543, -0.030341, -0.233984, 0.289319, -0.508805, 0.390374, -0.08849, -0.166046, 0.005643, -0.189776, -0.023477, -0.399246, 0.108411, -0.058916, -0.054614, 0.130905, 0.130905, 0.130905, 0.130905, 0.130905, 0.130905, 0.167023, 0.167023, 0.131912, 0.099996, 0.099996, 0.123869, 0.123869, 0.103265, 0.101228, 0.101228, 0.103455, 0.103455, 0.35578, 0.35578, 0.115224, 0.115224, 0.117766, 0.102868, 0.102868]"
CCN(c1cccc(CO)c1)S(=O)(=O)c1cn(C(C)C)cn1,"[-0.353128, 0.027669, -0.304473, 0.216269, -0.202921, -0.075366, -0.179113, 0.087271, 0.095867, -0.626817, -0.256421, 1.141372, -0.618984, -0.618984, -0.076903, -0.063968, 0.009523, 0.216557, -0.398406, -0.398406, 0.121599, -0.419516, 0.110407, 0.110407, 0.110407, 0.09177, 0.09177, 0.126877, 0.112574, 0.100823, 0.062238, 0.062238, 0.440422, 0.100032, 0.179294, 0.077516, 0.124486, 0.124486, 0.124486, 0.124486, 0.124486, 0.124486, 0.153585]"
Cn1cccc1C(C1CCOCC1)[NH+]1CC[NH2+]CC1,"[-0.241145, 0.063005, -0.117405, -0.227891, -0.227616, 0.036953, 0.024943, -0.01515, -0.210199, 0.074192, -0.366506, 0.074192, -0.210199, -0.043116, -0.079324, -0.037133, -0.197426, -0.037133, -0.079324, 0.127359, 0.127359, 0.127359, 0.125355, 0.131275, 0.147594, 0.100286, 0.087922, 0.094391, 0.094391, 0.063472, 0.063472, 0.063472, 0.063472, 0.094391, 0.094391, 0.338209, 0.139727, 0.139727, 0.138342, 0.138342, 0.379918, 0.379918, 0.138342, 0.138342, 0.139727, 0.139727]"
O1C2(OCC1)CCC([NH+](C)C)(c1c(C)cccc1)CC2,"[-0.387296, 0.467039, -0.3881, 0.044764, 0.046692, -0.261615, -0.206221, 0.191519, 0.014417, -0.247479, -0.240139, -0.061937, 0.131777, -0.381162, -0.157234, -0.08115, -0.107612, -0.125567, -0.214737, -0.251933, 0.084041, 0.065374, 0.065027, 0.084092, 0.120762, 0.11034, 0.103759, 0.122003, 0.327227, 0.138119, 0.152653, 0.144701, 0.142024, 0.151591, 0.145186, 0.123944, 0.130977, 0.123347, 0.108377, 0.110874, 0.111729, 0.114522, 0.10095, 0.111154, 0.119777, 0.10342]"
S(/C(C(=O)c1ccccc1)=C\[CH][C](N(C)C)C(=O)OCC)C,"[-0.110569, -0.156813, 0.421982, -0.627294, -0.019581, -0.134612, -0.091727, -0.10734, -0.091727, -0.134612, 0.014168, -0.275588, 0.081066, 0.101303, -0.251729, -0.251729, 0.573849, -0.556027, -0.279903, 0.127678, -0.3755, -0.342654, 0.115438, 0.11046, 0.107495, 0.11046, 0.115438, 0.097134, 0.106562, 0.131056, 0.131056, 0.131056, 0.131056, 0.131056, 0.131056, 0.080776, 0.080776, 0.124106, 0.124106, 0.124106, 0.134722, 0.134722, 0.134722]"
CCOC(OCC)c1ncc(Br)cc1C,"[-0.363772, 0.120419, -0.376839, 0.276793, -0.376839, 0.120419, -0.363772, 0.110029, -0.375791, 0.038923, 0.073675, -0.117847, -0.146804, 0.12036, -0.37201, 0.117172, 0.117172, 0.117172, 0.054551, 0.054551, 0.055565, 0.054551, 0.054551, 0.117172, 0.117172, 0.117172, 0.113837, 0.146208, 0.132068, 0.132068, 0.132068]"
CCN(C(=O)CC(C)(C#N)c1ccccc1)c1ccccc1,"[-0.351082, 0.022686, -0.210772, 0.552446, -0.630055, -0.326682, 0.145868, -0.392838, 0.345655, -0.56447, 0.044083, -0.145429, -0.090421, -0.102592, -0.090421, -0.145429, 0.174425, -0.176552, -0.084387, -0.107095, -0.084387, -0.176552, 0.114137, 0.114137, 0.114137, 0.089993, 0.089993, 0.149788, 0.149788, 0.13707, 0.13707, 0.13707, 0.119237, 0.111119, 0.109689, 0.111119, 0.119237, 0.128474, 0.111638, 0.110184, 0.111638, 0.128474]"
Nc1cccc(Br)c1COCCc1ccccn1,"[-0.696585, 0.2756, -0.236384, -0.059759, -0.20888, 0.088492, -0.139689, -0.114661, 0.040681, -0.332505, 0.07597, -0.233303, 0.285092, -0.195709, -0.028416, -0.161155, 0.093771, -0.432193, 0.351363, 0.351363, 0.127326, 0.115052, 0.121332, 0.073433, 0.073433, 0.047189, 0.047189, 0.10845, 0.10845, 0.129096, 0.114104, 0.124667, 0.087188]"
ClC1=C(Cl)C(=O)c2c(c(OC)ccc2OC)C1=O,"[-0.029663, -0.003382, -0.003382, -0.029663, 0.439249, -0.463048, -0.138024, -0.138024, 0.261835, -0.267497, -0.125956, -0.150527, -0.150527, 0.261835, -0.267497, -0.125956, 0.439249, -0.463048, 0.105138, 0.105138, 0.105138, 0.161599, 0.161599, 0.105138, 0.105138, 0.105138]"
Cc1nc(Cl)c(C#N)c(C(F)(F)F)c1Br,"[-0.421584, 0.349043, -0.383067, 0.290947, -0.062232, -0.036097, 0.299824, -0.433886, -0.101205, 0.764591, -0.234739, -0.234739, -0.234739, -0.001555, -0.018623, 0.152688, 0.152688, 0.152688]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2[NH3+],"[-0.429886, 0.452568, -0.429886, -0.429886, -0.355668, 0.691886, -0.687973, -0.220697, -0.012141, -0.216248, 0.107625, -0.216248, -0.012141, -0.350728, 0.609845, -0.746191, -0.403128, -0.041661, 0.098685, -0.472458, 0.12494, 0.12494, 0.12494, 0.12494, 0.12494, 0.12494, 0.12494, 0.12494, 0.12494, 0.084395, 0.084395, 0.103416, 0.103416, 0.103416, 0.103416, 0.084395, 0.084395, 0.144918, 0.144918, 0.37763, 0.10369, 0.10369, 0.112818, 0.400319, 0.400319, 0.400319]"
Clc1c(NO)nc(=O)n([C@@H]2O[C@@H](CCO)[C@@H](O)C2)c1,"[-0.098814, -0.053936, 0.375587, -0.17984, -0.463289, -0.629316, 0.658297, -0.703006, -0.148932, 0.312739, -0.345757, 0.150033, -0.260342, 0.138707, -0.639075, 0.213444, -0.617858, -0.286035, 0.049665, 0.336787, 0.439831, 0.059975, 0.059738, 0.10124, 0.111395, 0.051861, 0.06394, 0.435701, 0.046979, 0.408218, 0.126138, 0.126426, 0.159497]"
O=C(N/N=C1/c2c(ccc(O)c2)OC2(C1)CCCCC2)N,"[-0.76113, 0.743353, -0.311913, -0.26321, 0.213241, -0.085439, 0.211375, -0.186977, -0.218986, 0.31048, -0.592567, -0.245188, -0.304179, 0.311725, -0.31145, -0.219148, -0.113101, -0.125978, -0.113101, -0.219148, -0.76415, 0.342188, 0.137297, 0.140435, 0.476056, 0.116547, 0.132272, 0.132272, 0.090942, 0.090942, 0.069574, 0.069574, 0.067147, 0.067147, 0.069574, 0.069574, 0.090942, 0.090942, 0.396031, 0.396031]"
OC1(c2c(F)c(F)c(F)c(F)c2F)CC[NH2+]CC1,"[-0.635688, 0.370156, -0.195743, 0.173028, -0.108237, 0.064144, -0.099603, 0.109463, -0.094683, 0.064144, -0.099603, 0.173028, -0.108237, -0.267997, 0.007178, -0.196613, 0.007178, -0.267997, 0.436915, 0.120761, 0.120761, 0.109933, 0.109933, 0.373194, 0.373194, 0.109933, 0.109933, 0.120761, 0.120761]"
O=C(OCC)[C](C#N)/C=C1/[C](N2CCCC2)CC(C)(C)OC1,"[-0.660633, 0.592797, -0.303488, 0.131223, -0.365358, -0.256765, 0.36464, -0.653918, -0.055583, -0.122801, 0.254256, 0.007835, -0.042068, -0.138205, -0.136167, -0.041155, -0.324949, 0.403281, -0.439085, -0.426749, -0.376673, 0.055625, 0.062668, 0.06603, 0.120351, 0.115459, 0.11619, 0.110364, 0.101974, 0.095711, 0.085215, 0.094638, 0.093022, 0.083926, 0.09755, 0.097426, 0.125739, 0.150855, 0.136311, 0.130483, 0.120621, 0.125556, 0.131165, 0.123347, 0.061604, 0.087736]"
CCc1noc(C)c1C(=O)N(c1ccccc1)c1nc(C)cs1,"[-0.309603, -0.130886, 0.230195, -0.33673, -0.079235, 0.323945, -0.422004, -0.307868, 0.561039, -0.549899, -0.209207, 0.164628, -0.16864, -0.07297, -0.094692, -0.07297, -0.16864, 0.289486, -0.501783, 0.297677, -0.392012, -0.313792, 0.059274, 0.106951, 0.106951, 0.106951, 0.10992, 0.10992, 0.157332, 0.157332, 0.157332, 0.136381, 0.114903, 0.114668, 0.114903, 0.136381, 0.131029, 0.131029, 0.131029, 0.181676]"
N#Cc1cccc(Br)c1Br,"[-0.481487, 0.314798, 0.008357, -0.089499, -0.065764, -0.093089, 0.065303, -0.08568, 0.038043, -0.05673, 0.155378, 0.137726, 0.152645]"
COC(=O)NC(Sc1ccc(Cl)cc1)C(=O)c1ccco1,"[-0.125975, -0.260381, 0.75021, -0.702387, -0.464184, 0.043291, -0.143233, 0.049221, -0.103288, -0.151458, 0.161275, -0.144882, -0.151458, -0.103288, 0.363104, -0.545302, 0.057933, -0.134083, -0.193329, 0.084447, -0.134755, 0.1141, 0.1141, 0.1141, 0.363902, 0.10293, 0.133898, 0.143078, 0.143078, 0.133898, 0.167614, 0.162736, 0.155086]"
CC(=CCOc1c2occc2cc2ccc(=O)oc12)CO,"[-0.362346, 0.102179, -0.252548, 0.09172, -0.227224, 0.071666, 0.098879, -0.159537, 0.059209, -0.24987, 0.026469, -0.17849, -0.024384, 0.013162, -0.296391, 0.641123, -0.663008, -0.245919, 0.138718, 0.091819, -0.626242, 0.119478, 0.119478, 0.119478, 0.116223, 0.078163, 0.078163, 0.144241, 0.168106, 0.142748, 0.145721, 0.166966, 0.060851, 0.060851, 0.430548]"
N#Cc1ccccc1N1C(C(=O)[O-])CC2CCCCC12,"[-0.560538, 0.352785, -0.047939, -0.098406, -0.110731, -0.042256, -0.176318, 0.17422, -0.269533, -0.008537, 0.692045, -0.859975, -0.795606, -0.197947, -0.007806, -0.152994, -0.122666, -0.113228, -0.17951, 0.107213, 0.135438, 0.122045, 0.117142, 0.133392, 0.071628, 0.085989, 0.085989, 0.056355, 0.070813, 0.070813, 0.066079, 0.066079, 0.069523, 0.069523, 0.074786, 0.074786, 0.047347]"
Nc1cc(Br)c(N2CCCC2=O)c(Br)c1,"[-0.677007, 0.353459, -0.280978, 0.07472, -0.098706, 0.029603, -0.201119, -0.018902, -0.119865, -0.267756, 0.560407, -0.690078, 0.068678, -0.084821, -0.281074, 0.367478, 0.369567, 0.1531, 0.08044, 0.069811, 0.087106, 0.091351, 0.131976, 0.127953, 0.154657]"
Cc1nn(C)c(Oc2cccc(F)c2)c1NCc1cnn(C)c1,"[-0.371044, 0.187312, -0.515304, 0.144035, -0.23755, 0.178423, -0.218209, 0.290271, -0.238801, -0.030067, -0.270836, 0.337345, -0.164209, -0.364008, -0.052148, -0.432298, 0.002086, -0.037685, -0.053113, -0.458617, 0.240523, -0.26174, -0.132089, 0.128021, 0.134803, 0.125097, 0.127402, 0.121442, 0.137694, 0.135987, 0.120448, 0.148375, 0.174273, 0.252805, 0.079405, 0.088255, 0.135287, 0.13291, 0.123354, 0.134439, 0.157726]"
Fc1cnccc1C1[NH2+]CCc2ccc(Cl)c(F)c21,"[-0.132025, 0.209757, -0.014675, -0.36587, 0.086766, -0.149162, -0.044383, 0.095051, -0.21591, 0.002616, -0.189646, 0.087375, -0.14648, -0.127541, 0.026509, -0.09975, 0.191097, -0.130698, -0.115879, 0.135741, 0.101326, 0.160868, 0.150418, 0.383808, 0.374733, 0.11805, 0.102376, 0.122116, 0.112102, 0.129825, 0.141484]"
Cc1noc(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,"[-0.385351, 0.294038, -0.441032, -0.118593, 0.443942, -0.66221, -0.346807, 0.245268, -0.593519, 0.500452, -0.565495, -0.387232, 0.128787, 0.07224, -0.092188, -0.212338, 0.15126, -0.134517, -0.169138, -0.040615, 0.140631, 0.140631, 0.140631, 0.388035, 0.388035, 0.42547, 0.375068, 0.162959, 0.151588]"
[O-][N+](=O)c1c(Cn2cncc2)c2oc3c(cccc3)c(=O)c2cc1,"[-0.372835, 0.592641, -0.39241, 0.046193, -0.032253, -0.079449, 0.044426, 0.098587, -0.540928, -0.03969, -0.122772, 0.218746, -0.175825, 0.257669, -0.146051, -0.065961, -0.112593, -0.032145, -0.211044, 0.440046, -0.569164, -0.114099, -0.041736, -0.141424, 0.122372, 0.137858, 0.124887, 0.126933, 0.151761, 0.12057, 0.123359, 0.125106, 0.163462, 0.138048, 0.157714]"
CCC(C)NC(=O)c1snc(S(=O)(=O)C(C)C)c1N,"[-0.323165, -0.132894, 0.222379, -0.394598, -0.43171, 0.564777, -0.65057, -0.29206, 0.261715, -0.347951, -0.038259, 1.079432, -0.628441, -0.628441, -0.032533, -0.354889, -0.354889, 0.283735, -0.598978, 0.10069, 0.10069, 0.10069, 0.076054, 0.076054, 0.050826, 0.11698, 0.11698, 0.11698, 0.331555, 0.133287, 0.128926, 0.128926, 0.128926, 0.128926, 0.128926, 0.128926, 0.351498, 0.351498]"
S=C(NN=C1c2c(F)c(F)c(F)c(F)c2-c2c1cccc2)N,"[-0.786529, 0.519135, -0.217243, -0.209074, 0.173493, -0.114517, 0.178862, -0.118516, 0.080382, -0.098082, 0.08746, -0.098269, 0.161041, -0.110334, -0.074823, 0.058344, -0.026569, -0.109291, -0.096218, -0.076365, -0.132062, -0.606029, 0.330435, 0.127145, 0.115962, 0.117133, 0.123877, 0.397368, 0.403286]"
O=c1oc(-c2c(F)cccc2F)nn1-c1cc(C(F)(F)F)ccn1,"[-0.540063, 0.659775, -0.278401, 0.407515, -0.260279, 0.321647, -0.139147, -0.254393, 0.003907, -0.254393, 0.321647, -0.139147, -0.355643, -0.059572, 0.351, -0.210523, -0.050258, 0.765716, -0.249033, -0.249033, -0.249033, -0.154281, 0.132557, -0.415094, 0.165168, 0.135685, 0.165168, 0.152124, 0.157507, 0.11888]"
O=c1[nH]c(=O)c(C#CC(=O)c2ccc(OC)cc2)c[nH]1,"[-0.681751, 0.721273, -0.484428, 0.587515, -0.634361, -0.157119, 0.020283, -0.224606, 0.500135, -0.590094, -0.088975, -0.043095, -0.23712, 0.296516, -0.220428, -0.133973, -0.218787, -0.061818, 0.150639, -0.358217, 0.421416, 0.116547, 0.142835, 0.108449, 0.108727, 0.116996, 0.140935, 0.110967, 0.175952, 0.415586]"
O=c1nc[nH]c(O)c1-c1ccc(Br)cc1,"[-0.708037, 0.574056, -0.596304, 0.312286, -0.34927, 0.49056, -0.496364, -0.309024, 0.106615, -0.118458, -0.142638, 0.113841, -0.154182, -0.142638, -0.118458, 0.146129, 0.393833, 0.485925, 0.123512, 0.13255, 0.13255, 0.123512]"
O=C(NCCCn1ccnc1)C12C3CCC(O3)C1C1CCC2O1,"[-0.67751, 0.540684, -0.416621, 0.04804, -0.179826, -0.038789, 0.045795, -0.13224, -0.046381, -0.554137, 0.094898, -0.116292, 0.168999, -0.196058, -0.200589, 0.187133, -0.412318, -0.12821, 0.187133, -0.200589, -0.196058, 0.168999, -0.412318, 0.350953, 0.070426, 0.070426, 0.096512, 0.096512, 0.100698, 0.100698, 0.152192, 0.12609, 0.138362, 0.082361, 0.097423, 0.097423, 0.095513, 0.095513, 0.07439, 0.078139, 0.07439, 0.095513, 0.095513, 0.097423, 0.097423, 0.082361]"
CCNc1cc(N(C)CCO)c2noc3c2c1C(=O)c1ccccc1-3,"[-0.353992, 0.075615, -0.308103, 0.295817, -0.357335, 0.187181, -0.028604, -0.233677, -0.074557, 0.104317, -0.630694, 0.101445, -0.268762, -0.05703, 0.128969, -0.092018, -0.208899, 0.373886, -0.653345, -0.057758, -0.098131, -0.098481, -0.078788, -0.131464, 0.015445, 0.116566, 0.116566, 0.116566, 0.068932, 0.068932, 0.290094, 0.124565, 0.122854, 0.122854, 0.122854, 0.086939, 0.086939, 0.055461, 0.055461, 0.443399, 0.102225, 0.1129, 0.114107, 0.120746]"
Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,"[-0.405904, 0.302412, -0.359998, -0.365503, 0.365888, -0.275984, 0.301052, -0.403849, -0.403849, 0.067156, -0.403818, 0.138742, 0.008511, -0.133781, -0.103457, -0.049485, -0.218608, 0.23978, -0.142022, 0.206564, -0.403225, -0.158473, 0.137609, 0.137609, 0.137609, 0.04082, 0.123214, 0.123214, 0.123214, 0.123214, 0.123214, 0.123214, 0.15132, 0.122314, 0.123687, 0.162171, 0.148476, 0.148476, 0.148476]"
Cc1nc2cccc(S(C)(=O)=O)c2n1-c1ccccc1,"[-0.433948, 0.420989, -0.584524, 0.163757, -0.122156, -0.105891, -0.089181, -0.191648, 1.197767, -0.539422, -0.672022, -0.672022, 0.103669, -0.141257, 0.153438, -0.145651, -0.086633, -0.091784, -0.086633, -0.145651, 0.155326, 0.155326, 0.155326, 0.13678, 0.125607, 0.1281, 0.199764, 0.199764, 0.199764, 0.134976, 0.114843, 0.113409, 0.114843, 0.134976]"
COc1ccc(F)c(CCC[NH3+])c1Br,"[-0.126761, -0.229506, 0.2029, -0.200133, -0.20165, 0.21736, -0.152629, -0.02727, -0.134039, -0.167255, 0.049303, -0.452253, -0.043333, -0.104599, 0.108309, 0.108309, 0.108309, 0.14417, 0.150571, 0.08955, 0.08955, 0.092144, 0.092144, 0.092006, 0.092006, 0.400932, 0.400932, 0.400932]"
O=C(OCc1ccccc1)[C@H]1[C@H]2[C@@H](N(C(=O)CO)C(=O)C2)CC1,"[-0.600567, 0.629781, -0.289781, 0.028869, 0.057175, -0.144273, -0.091887, -0.102218, -0.091887, -0.144273, -0.152422, -0.019809, 0.088065, -0.259784, 0.555859, -0.594987, -0.029498, -0.591686, 0.613837, -0.586221, -0.320035, -0.189192, -0.127802, 0.086048, 0.086048, 0.113979, 0.106609, 0.108214, 0.106609, 0.113979, 0.118729, 0.084024, 0.083908, 0.116748, 0.116748, 0.433714, 0.151729, 0.151729, 0.097015, 0.097015, 0.094947, 0.094947]"
CC(C)NC(=O)C1Cn2ccnc2C2(CC[NH+](C3CCOC3)CC2)O1,"[-0.394178, 0.272164, -0.394178, -0.422908, 0.533393, -0.671066, 0.057873, -0.099242, 0.022669, -0.131383, -0.061012, -0.474697, 0.189064, 0.234234, -0.231987, -0.024941, -0.045158, 0.08985, -0.225848, 0.080186, -0.347858, -0.004862, -0.024941, -0.231987, -0.35004, 0.116216, 0.116216, 0.116216, 0.048121, 0.116216, 0.116216, 0.116216, 0.347159, 0.104524, 0.120761, 0.120761, 0.154449, 0.125499, 0.125224, 0.125224, 0.110202, 0.110202, 0.331759, 0.112783, 0.118912, 0.118912, 0.062062, 0.062062, 0.095043, 0.095043, 0.110202, 0.110202, 0.125224, 0.125224]"
Cc1ccc(C)c(-c2cc(C(C)(C)[NH3+])c([O-])nn2)c1,"[-0.36862, 0.155194, -0.167396, -0.159187, 0.110621, -0.367108, -0.036015, 0.169002, -0.147235, -0.102552, 0.367292, -0.432199, -0.420698, -0.507371, 0.479102, -0.749836, -0.485341, -0.299693, -0.207683, 0.116601, 0.115748, 0.116642, 0.110282, 0.109036, 0.120702, 0.118216, 0.115042, 0.141012, 0.138274, 0.138541, 0.133315, 0.137056, 0.134575, 0.128335, 0.366554, 0.408472, 0.40323, 0.118091]"
O=C(OC)C#CC(O/C=C/C(=O)OC)C1CCCCC1,"[-0.596511, 0.690683, -0.249506, -0.130216, -0.25531, 0.032746, 0.152094, -0.205436, 0.190729, -0.424421, 0.649425, -0.664949, -0.265691, -0.124336, -0.018061, -0.155128, -0.115987, -0.125358, -0.117085, -0.153828, 0.115069, 0.114505, 0.124892, 0.135823, 0.132691, 0.166833, 0.104924, 0.11693, 0.102869, 0.077198, 0.076289, 0.071252, 0.068307, 0.068378, 0.066712, 0.065619, 0.064571, 0.067212, 0.070566, 0.075506]"
O=C1[NH+]=CN=C2c3c(nc(N4CCOCC4)c4c3CCCC4)SC12,"[-0.538356, 0.622249, -0.365153, 0.322291, -0.419845, 0.307029, -0.14414, 0.233143, -0.434547, 0.3315, -0.020716, -0.088498, 0.035201, -0.337424, 0.035201, -0.088498, -0.074734, 0.135578, -0.168223, -0.112996, -0.120544, -0.15851, 0.013266, -0.245949, 0.399645, 0.151656, 0.112227, 0.112227, 0.086765, 0.086765, 0.086765, 0.086765, 0.112227, 0.112227, 0.095724, 0.095724, 0.076128, 0.076128, 0.075591, 0.075591, 0.095045, 0.095045, 0.250434]"
O=C(NC)CCC(=O)C1=C(NC)CC(C)(C)CC1=O,"[-0.702705, 0.592853, -0.377634, -0.152766, -0.258735, -0.224984, 0.501289, -0.575276, -0.383449, 0.330669, -0.22613, -0.19033, -0.279079, 0.255358, -0.388145, -0.388145, -0.316986, 0.489343, -0.634943, 0.35824, 0.097695, 0.097695, 0.097695, 0.114187, 0.114187, 0.109463, 0.109463, 0.317213, 0.11797, 0.11797, 0.11797, 0.123442, 0.123442, 0.113033, 0.113033, 0.113033, 0.113033, 0.113033, 0.113033, 0.117479, 0.117479]"
O=C(C[NH+]1CCC(C(=O)NCc2ccco2)CC1)NC1CCCC1,"[-0.662562, 0.570361, -0.202001, 0.009749, -0.047998, -0.164518, -0.111416, 0.562104, -0.677522, -0.409013, -0.03781, 0.188479, -0.261873, -0.206981, 0.0122, -0.181512, -0.168456, -0.042035, -0.427046, 0.190396, -0.183023, -0.112732, -0.110559, -0.189631, 0.169077, 0.171741, 0.320449, 0.128983, 0.114088, 0.110747, 0.095114, 0.101817, 0.362777, 0.102709, 0.104749, 0.160266, 0.14719, 0.126253, 0.109405, 0.098845, 0.126092, 0.122958, 0.353177, 0.051885, 0.084465, 0.078218, 0.06448, 0.065234, 0.066578, 0.063625, 0.078701, 0.083777]"
C=C(C)Cn1c[nH+]c2c(=O)[nH]c(Nc3ccc(Cl)cc3)nc(=O)c12,"[-0.380761, 0.17218, -0.387104, -0.088393, 0.069433, 0.165025, -0.18134, 0.018473, 0.568344, -0.565827, -0.454673, 0.59418, -0.382789, 0.224879, -0.162682, -0.147281, 0.145171, -0.149155, -0.147281, -0.162682, -0.573003, 0.574492, -0.596197, -0.022245, 0.149542, 0.149542, 0.127399, 0.127399, 0.127399, 0.127491, 0.127491, 0.190273, 0.407174, 0.399905, 0.376631, 0.140744, 0.138751, 0.138751, 0.140744]"
[O-]C(=O)C1=CN(C)C2=C(N=Nc3ccccc3)CC[C@H](C)N2C1=O,"[-0.815619, 0.743463, -0.812969, -0.302709, 0.057023, 0.031069, -0.235586, 0.209159, -0.009126, -0.108774, -0.324803, 0.177537, -0.170378, -0.090299, -0.11979, -0.086236, -0.180386, -0.16571, -0.178774, 0.17605, -0.388234, -0.17408, 0.523361, -0.636059, 0.169628, 0.129979, 0.117153, 0.116461, 0.117217, 0.107858, 0.105215, 0.105363, 0.112519, 0.084354, 0.081587, 0.092262, 0.102426, 0.070586, 0.129398, 0.1227, 0.117167]"
C[NH+](Cc1ccc(C#N)o1)C(C)(C)c1ccc2c(c1)OCO2,"[-0.243149, -0.023726, -0.139603, 0.228626, -0.222449, -0.156936, 0.143745, 0.277544, -0.456833, -0.180289, 0.280122, -0.43139, -0.43139, -0.010488, -0.132884, -0.195747, 0.162135, 0.168771, -0.246822, -0.273983, 0.224469, -0.273078, 0.144682, 0.144682, 0.144682, 0.307645, 0.170887, 0.170887, 0.193509, 0.1853, 0.144056, 0.144056, 0.144056, 0.144056, 0.144056, 0.144056, 0.11529, 0.146861, 0.160724, 0.091933, 0.091933]"
Cc1ncc(CNc2ccc(C3N=c4ccccc4=N3)cc2)cn1,"[-0.447128, 0.497647, -0.48012, 0.1202, -0.009995, -0.008443, -0.426156, 0.238425, -0.218201, -0.118219, 0.007654, 0.22136, -0.464274, 0.229481, -0.164372, -0.047783, -0.054068, -0.160096, 0.22594, -0.47047, -0.114983, -0.21392, 0.113192, -0.480051, 0.141762, 0.152611, 0.141207, 0.11666, 0.079837, 0.072126, 0.308084, 0.120204, 0.108293, 0.116684, 0.133539, 0.128289, 0.12824, 0.13299, 0.10148, 0.129655, 0.11272]"
Brc1cc(C2=NN(C(=S)NCC)CC2)ccc1,"[-0.138329, 0.117914, -0.173229, 0.038891, 0.221106, -0.298332, 0.048774, 0.394375, -0.858821, -0.323629, 0.062574, -0.350729, -0.045981, -0.214882, -0.114062, -0.067015, -0.130516, 0.137612, 0.341967, 0.074134, 0.0752, 0.117408, 0.117869, 0.121084, 0.10286, 0.116814, 0.130116, 0.130461, 0.109293, 0.122646, 0.13443]"
CCC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1,"[-0.310572, -0.217219, 0.523265, -0.51001, -0.108775, -0.545668, 1.205397, -0.636871, -0.636871, -0.09698, -0.079982, -0.078037, -0.029407, 0.551112, -0.483868, -0.567365, -0.078037, -0.079982, 0.104471, 0.104471, 0.104471, 0.125313, 0.125313, 0.117363, 0.117363, 0.35627, 0.138352, 0.132999, 0.160711, 0.160711, 0.160711, 0.132999, 0.138352]"
O=C(Nc1ncccc1O)c1nc(Br)cs1,"[-0.605891, 0.56218, -0.399352, 0.296681, -0.433489, 0.060556, -0.13002, -0.189188, 0.210699, -0.504024, 0.021675, -0.372868, 0.224282, -0.076889, -0.232729, 0.189409, 0.298086, 0.091351, 0.129403, 0.161998, 0.472124, 0.226005]"
CCOc1ccc2c(ccc(=O)n2CC(C)(C)[NH3+])c1,"[-0.371092, 0.119299, -0.304752, 0.258589, -0.169531, -0.171176, 0.129651, 0.027587, -0.042697, -0.264419, 0.498159, -0.656709, -0.103886, -0.141377, 0.37298, -0.431791, -0.431791, -0.520438, -0.267811, 0.117132, 0.117132, 0.117132, 0.069679, 0.069679, 0.140718, 0.141142, 0.143997, 0.154235, 0.131033, 0.131033, 0.136291, 0.136291, 0.136291, 0.136291, 0.136291, 0.136291, 0.391793, 0.391793, 0.391793, 0.14517]"
O=C(NCCCC)/C(NC(=O)C)=C/c1ccccc1,"[-0.671572, 0.521989, -0.388306, 0.041343, -0.15725, -0.073181, -0.327468, 0.079597, -0.433268, 0.675963, -0.724001, -0.481942, -0.191792, 0.108175, -0.145979, -0.091958, -0.102745, -0.090397, -0.150032, 0.348427, 0.073908, 0.065871, 0.076249, 0.075497, 0.064547, 0.063617, 0.098156, 0.099564, 0.099154, 0.374991, 0.157237, 0.14918, 0.151393, 0.145889, 0.120757, 0.106794, 0.107235, 0.106332, 0.118022]"
COC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,"[-0.12439, -0.253093, 0.675543, -0.635334, -0.277082, 0.134296, -0.156019, -0.13366, -0.008747, -0.203749, -0.150863, 0.731298, -0.233069, -0.233069, -0.233069, 0.731298, -0.233069, -0.233069, -0.233069, 0.114746, 0.114746, 0.114746, 0.100134, 0.138976, 0.140367, 0.122628, 0.111287, 0.111287]"
Cc1cc(CC(=O)[O-])c2oc(-c3ccoc3)cc(=O)c2c1,"[-0.370282, 0.159002, -0.17983, 0.053055, -0.30588, 0.745457, -0.84945, -0.806867, 0.18437, -0.166513, 0.315401, -0.09174, -0.227564, 0.026814, -0.12564, 0.040179, -0.385112, 0.475769, -0.653468, -0.131478, -0.157082, 0.121492, 0.121492, 0.121492, 0.12324, 0.120749, 0.120749, 0.166036, 0.141933, 0.123918, 0.175335, 0.114425]"
CC(C)(C)OC(=O)c1ncnc([O-])c1OCc1ccccc1,"[-0.434643, 0.454718, -0.434643, -0.434643, -0.335761, 0.624728, -0.576016, 0.024728, -0.525453, 0.292571, -0.644785, 0.501649, -0.741514, 0.031247, -0.226782, 0.035618, 0.070226, -0.153248, -0.096917, -0.114021, -0.096917, -0.153248, 0.129546, 0.129546, 0.129546, 0.129546, 0.129546, 0.129546, 0.129546, 0.129546, 0.129546, 0.080138, 0.082295, 0.082295, 0.102593, 0.106035, 0.105214, 0.106035, 0.102593]"
CCOC(=O)c1cn(N)c(C(=O)OCC)c1C(C)C,"[-0.36195, 0.122916, -0.293728, 0.616375, -0.630327, -0.241334, -0.079885, 0.246757, -0.610863, -0.160763, 0.582744, -0.614384, -0.256418, 0.121126, -0.360646, 0.048182, 0.102524, -0.364028, -0.364028, 0.118296, 0.118296, 0.118296, 0.065933, 0.065933, 0.16125, 0.338387, 0.338387, 0.07152, 0.07152, 0.118296, 0.118296, 0.118296, 0.057796, 0.102871, 0.102871, 0.102871, 0.102871, 0.102871, 0.102871]"
NC(=O)c1ccc(Br)cc1Br,"[-0.669297, 0.634275, -0.715734, -0.097429, -0.075909, -0.139026, 0.134766, -0.120725, -0.188062, 0.107416, -0.102354, 0.392865, 0.392865, 0.14486, 0.14184, 0.159649]"
CC(C)c1cnc(S(=O)(=O)Cc2cn3ccccc3n2)n1C,"[-0.359774, 0.078527, -0.359774, 0.097012, -0.069522, -0.441398, 0.027996, 1.127068, -0.654931, -0.654931, -0.367144, 0.226074, -0.189711, 0.068656, -0.006636, -0.160686, -0.064131, -0.200637, 0.301351, -0.609203, 0.059321, -0.244102, 0.111278, 0.111278, 0.111278, 0.067882, 0.111278, 0.111278, 0.111278, 0.139634, 0.191844, 0.191844, 0.176486, 0.145663, 0.133922, 0.126667, 0.148828, 0.135378, 0.135378, 0.135378]"
O=C1CC2C(=O)c3ccccc3C2(c2ccccc2)O1,"[-0.619002, 0.68161, -0.303334, -0.165186, 0.465661, -0.537743, -0.093004, -0.065552, -0.093303, -0.04695, -0.116344, 0.010728, 0.2079, 0.013015, -0.136255, -0.089893, -0.100476, -0.089893, -0.136255, -0.313369, 0.170416, 0.170416, 0.145126, 0.11961, 0.121732, 0.122256, 0.126262, 0.113406, 0.109812, 0.105393, 0.109812, 0.113406]"
O=C([O-])Cc1c(Br)ccc(Cl)c1Cl,"[-0.84882, 0.742885, -0.805305, -0.327631, 0.058906, 0.057476, -0.104687, -0.124713, -0.132261, 0.091592, -0.114069, 0.038958, -0.075682, 0.12743, 0.12743, 0.138946, 0.149546]"
Cn1cnc(CNC(=O)c2cccnc2S(=O)(=O)C(F)(F)F)n1,"[-0.263307, 0.221426, 0.098624, -0.533249, 0.327164, -0.039245, -0.368394, 0.548583, -0.64073, -0.043579, -0.043354, -0.088941, 0.121309, -0.322283, 0.044197, 0.891776, -0.507057, -0.507057, 0.590721, -0.204723, -0.204723, -0.204723, -0.463769, 0.137622, 0.137622, 0.137622, 0.167156, 0.116482, 0.116482, 0.352708, 0.156283, 0.146695, 0.122664]"
CC(NC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccncc1,"[-0.382356, 0.181665, -0.42772, 0.568147, -0.676229, -0.022433, -0.123459, -0.105886, -0.019178, 0.203056, -0.198974, -0.436521, 0.619952, -0.698629, -0.261667, -0.107708, -0.146765, 0.097956, -0.198057, 0.111691, -0.448322, 0.115301, -0.191078, 0.126334, 0.126334, 0.126334, 0.068291, 0.351887, 0.13216, 0.125697, 0.15568, 0.376902, 0.132793, 0.132793, 0.116401, 0.116401, 0.136792, 0.092814, 0.092814, 0.136792]"
CC1CCCN(C(=O)c2cc(CCC(=O)N3CCCC3)cn2C)C1,"[-0.359774, 0.061424, -0.161909, -0.142441, -0.032115, -0.12793, 0.485607, -0.702254, -0.048272, -0.29579, 0.028602, -0.120579, -0.262575, 0.535101, -0.705445, -0.147213, -0.012167, -0.132332, -0.132332, -0.012167, -0.182753, 0.090465, -0.231767, -0.054089, 0.106629, 0.106629, 0.106629, 0.054787, 0.075624, 0.075624, 0.085209, 0.085209, 0.076482, 0.076482, 0.147791, 0.084115, 0.084115, 0.115917, 0.115917, 0.068565, 0.068565, 0.081154, 0.081154, 0.081154, 0.081154, 0.068565, 0.068565, 0.140637, 0.120511, 0.120511, 0.120511, 0.08225, 0.08225]"
CCc1nc2c(s1)C[NH+](C(CC)C(=O)[O-])CC2,"[-0.320122, -0.137277, 0.226187, -0.487658, 0.188461, -0.085194, 0.031028, -0.050944, -0.020997, -0.046089, -0.108371, -0.331923, 0.669934, -0.800151, -0.768269, -0.026851, -0.188353, 0.110008, 0.110008, 0.110008, 0.106534, 0.106534, 0.137615, 0.137615, 0.32502, 0.121823, 0.094607, 0.094607, 0.110275, 0.110275, 0.110275, 0.117119, 0.117119, 0.118572, 0.118572]"
Clc1nccn2c(C3CCC3)nc(I)c12,"[-0.085157, 0.283682, -0.410747, 0.027935, -0.049976, 0.02325, 0.27705, -0.043631, -0.159485, -0.123357, -0.14187, -0.466359, 0.08438, -0.044385, -0.023243, 0.129073, 0.152523, 0.090661, 0.083606, 0.085238, 0.076557, 0.076143, 0.072895, 0.085212]"
Cc1nc2c(s1)CCCC2N1CC2(CC[NH2+]CC2)CCC1=O,"[-0.397243, 0.272591, -0.455531, 0.100909, -0.02563, -0.031934, -0.143368, -0.112504, -0.179412, 0.092648, -0.180225, -0.093078, 0.122727, -0.219433, 0.002459, -0.211711, 0.002459, -0.219433, -0.170574, -0.259387, 0.548032, -0.672255, 0.144801, 0.144801, 0.144801, 0.094242, 0.094242, 0.081288, 0.081288, 0.088558, 0.088558, 0.084024, 0.086709, 0.086709, 0.102153, 0.102153, 0.103241, 0.103241, 0.380497, 0.380497, 0.103241, 0.103241, 0.102153, 0.102153, 0.091499, 0.091499, 0.122151, 0.122151]"
CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC1=O,"[-0.373137, 0.124706, -0.277331, 0.601547, -0.58116, -0.073336, -0.357116, -0.061681, -0.228262, 0.69313, -0.643894, -0.356304, 0.459812, -0.434229, -0.434229, -0.434229, -0.174164, 0.488445, -0.49826, 0.122183, 0.122183, 0.122183, 0.077356, 0.077356, 0.13196, 0.13196, 0.13196, 0.101554, 0.101554, 0.127538, 0.127538, 0.127538, 0.127538, 0.127538, 0.127538, 0.127538, 0.127538, 0.127538, 0.1458, 0.1458]"
s1c(-c2cc(N3NC(=O)NC(C)C3)ccc2)ccc1,"[0.045914, -0.009225, 0.088123, -0.227318, 0.159593, -0.104182, -0.406897, 0.683243, -0.790379, -0.472432, 0.217381, -0.391308, -0.125274, -0.175442, -0.072355, -0.15287, -0.170622, -0.116747, -0.198242, 0.121967, 0.35456, 0.362445, 0.041746, 0.127265, 0.125642, 0.119094, 0.114329, 0.085901, 0.117292, 0.114283, 0.114169, 0.132237, 0.127588, 0.160522]"
C[NH+]1CCC2(CCCN2c2snc(Cl)c2C#N)CC1,"[-0.245234, 0.035089, -0.028299, -0.24623, 0.232741, -0.212115, -0.132847, -0.014337, -0.099009, 0.149332, 0.1767, -0.470639, 0.302204, -0.057732, -0.227438, 0.344403, -0.557454, -0.24623, -0.028299, 0.143799, 0.143799, 0.143799, 0.336146, 0.122417, 0.122417, 0.115891, 0.115891, 0.109229, 0.109229, 0.0958, 0.0958, 0.097281, 0.097281, 0.115891, 0.115891, 0.122417, 0.122417]"
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,"[-0.363251, 0.129827, -0.332734, 0.750456, -0.656486, -0.477198, 0.443132, -0.432837, 0.252953, -0.078471, 0.417066, -0.671008, -0.670474, -0.390471, 0.180075, 0.017911, -0.133439, -0.093688, -0.100276, -0.093688, -0.133439, 0.156525, -0.39252, -0.368064, 0.118269, 0.118269, 0.118269, 0.067705, 0.067705, 0.371658, 0.145631, 0.35903, 0.35903, 0.112816, 0.108567, 0.107573, 0.108567, 0.112816, 0.061216, 0.120528, 0.120528, 0.120528, 0.341392]"
CCOC(=O)c1sc(NC(=O)C=C(C)C)cc1C,"[-0.362836, 0.119293, -0.258418, 0.607826, -0.671681, -0.268119, 0.025837, 0.21975, -0.386452, 0.611824, -0.599938, -0.397658, 0.300676, -0.396031, -0.396031, -0.317447, 0.208046, -0.369584, 0.117457, 0.117457, 0.117457, 0.068841, 0.068841, 0.376689, 0.153635, 0.12839, 0.12839, 0.12839, 0.12839, 0.12839, 0.12839, 0.165525, 0.1249, 0.1249, 0.1249]"
CCC(O)Cn1ncnc1-c1cccnc1SC,"[-0.315951, -0.163346, 0.249777, -0.635504, -0.132389, 0.133092, -0.396801, 0.176373, -0.536204, 0.252019, -0.082726, -0.045851, -0.153232, 0.115142, -0.383895, 0.181081, -0.054276, -0.346543, 0.100475, 0.100475, 0.100475, 0.082057, 0.082057, 0.042654, 0.43344, 0.115808, 0.115808, 0.146438, 0.142956, 0.134507, 0.104528, 0.145852, 0.145852, 0.145852]"
Clc1c2c3n(cc(C([O-])=O)c(=O)c3cc1F)CCS2,"[-0.062392, 0.00095, -0.056239, 0.117735, 0.005762, 0.037253, -0.266572, 0.735131, -0.821725, -0.825684, 0.414829, -0.650105, -0.071686, -0.224809, 0.245102, -0.138406, -0.040958, -0.172255, -0.056475, 0.156503, 0.154758, 0.100142, 0.132337, 0.124365, 0.16244]"
COC(=O)C(Cc1ccccc1C(N)=O)(OC)OC,"[-0.128319, -0.224561, 0.506426, -0.540425, 0.312979, -0.283394, 0.110237, -0.149306, -0.094005, -0.098661, -0.116386, -0.109133, 0.64239, -0.671548, -0.725986, -0.303442, -0.128156, -0.303442, -0.128156, 0.118509, 0.118509, 0.118509, 0.116785, 0.116785, 0.1146, 0.110698, 0.109074, 0.11544, 0.390535, 0.390535, 0.102152, 0.102152, 0.102152, 0.102152, 0.102152, 0.102152]"
O[C@@]1(C=Cc2ccccc2)CCOC[C@H]1[NH2+]Cc1ccccc1,"[-0.596824, 0.309291, -0.216941, -0.120189, 0.096971, -0.147715, -0.097834, -0.108055, -0.097834, -0.147715, -0.260352, 0.073995, -0.343776, 0.006357, 0.0433, -0.1854, -0.062587, 0.064406, -0.146102, -0.093337, -0.097545, -0.093337, -0.146102, 0.440455, 0.129735, 0.111131, 0.111652, 0.107579, 0.106545, 0.107579, 0.111652, 0.11461, 0.11461, 0.066787, 0.066787, 0.083444, 0.083444, 0.11576, 0.347512, 0.347512, 0.118614, 0.118614, 0.118253, 0.108803, 0.10919, 0.108803, 0.118253]"
o1nc(C)cc1C1C2[NH+](C)C(CC1c1ccc(C)cc1)CC2,"[-0.084991, -0.388902, 0.312286, -0.387784, -0.344905, 0.243366, -0.149007, 0.106488, -0.02688, -0.234452, 0.123166, -0.223832, -0.023109, 0.059364, -0.146807, -0.164979, 0.15183, -0.374506, -0.163195, -0.145265, -0.183418, -0.188732, 0.144605, 0.143697, 0.137403, 0.19021, 0.127826, 0.106891, 0.33515, 0.142623, 0.144677, 0.147768, 0.09592, 0.107278, 0.113569, 0.078936, 0.109003, 0.109285, 0.117334, 0.116805, 0.117703, 0.11285, 0.115972, 0.096059, 0.114324, 0.10208, 0.106298]"
COC(=O)CC1=NC(Cc2ccccc2)COC1=O,"[-0.131248, -0.256256, 0.666446, -0.602604, -0.372426, 0.18275, -0.339164, 0.10461, -0.221211, 0.10417, -0.15793, -0.095875, -0.113685, -0.095875, -0.15793, 0.006439, -0.269728, 0.556378, -0.553318, 0.114946, 0.114946, 0.114946, 0.17848, 0.17848, 0.095209, 0.101342, 0.101342, 0.113836, 0.106103, 0.106209, 0.106103, 0.113836, 0.10034, 0.10034]"
Cn1c2ccccc2n2c(-c3ccccc3)cc(=O)c(C#N)c12,"[-0.222776, -0.013689, 0.088994, -0.173966, -0.08673, -0.094939, -0.155164, 0.09461, -0.085679, 0.216871, 0.021962, -0.125481, -0.08933, -0.088122, -0.08933, -0.125481, -0.335637, 0.467125, -0.682417, -0.26477, 0.359815, -0.561332, 0.267533, 0.139768, 0.139768, 0.139768, 0.145626, 0.119745, 0.117135, 0.114554, 0.123746, 0.116517, 0.112724, 0.116517, 0.123746, 0.168315]"
S(=O)(=O)(OC1=NN(C(=O)Nc2ccccc2)C(C)(C)C1)C,"[1.368338, -0.616179, -0.616179, -0.378453, 0.462967, -0.452716, -0.200685, 0.649111, -0.642858, -0.456282, 0.24764, -0.200062, -0.08389, -0.126222, -0.08389, -0.200062, 0.335791, -0.426263, -0.426263, -0.313506, -0.587329, 0.347726, 0.130629, 0.110011, 0.107362, 0.110011, 0.130629, 0.129961, 0.129961, 0.129961, 0.129961, 0.129961, 0.129961, 0.148912, 0.148912, 0.244346, 0.244346, 0.244346]"
Cc1nonc1OCCNC(=O)C1CC2(CC[NH2+]CC2)C[NH+]1C,"[-0.379546, 0.188572, -0.288826, 0.0625, -0.373312, 0.289221, -0.197171, 0.034459, 0.005207, -0.385811, 0.532799, -0.640208, 0.00214, -0.252854, 0.144236, -0.223716, -0.007175, -0.193371, -0.003616, -0.221263, -0.118593, 0.032676, -0.248995, 0.153082, 0.149721, 0.151805, 0.091376, 0.093518, 0.087919, 0.101903, 0.353596, 0.155572, 0.11068, 0.13447, 0.111328, 0.105395, 0.104685, 0.11602, 0.354001, 0.386056, 0.10302, 0.11285, 0.116387, 0.101896, 0.138967, 0.13021, 0.347221, 0.143062, 0.134548, 0.15336]"
Cn1nc(C2CC2)c(I)c1N,"[-0.238106, 0.136895, -0.530929, 0.176216, -0.043228, -0.222905, -0.219735, -0.26494, -0.037532, 0.29768, -0.696453, 0.121251, 0.125393, 0.137232, 0.093191, 0.116474, 0.104807, 0.116312, 0.103673, 0.364073, 0.360631]"
Cc1ccc(NC(=O)c2nnc(CN(C)c3cnn(C)c3)s2)cc1,"[-0.375169, 0.148033, -0.151665, -0.191141, 0.231568, -0.37923, 0.539064, -0.614203, 0.014945, -0.221253, -0.302171, 0.195441, -0.095157, -0.136074, -0.229842, 0.065407, -0.091683, -0.442905, 0.25114, -0.258249, -0.176108, 0.092733, -0.191141, -0.151665, 0.11808, 0.11808, 0.11808, 0.115829, 0.130021, 0.348685, 0.128688, 0.128688, 0.104157, 0.104157, 0.104157, 0.1396, 0.130192, 0.130192, 0.130192, 0.174682, 0.130021, 0.115829]"
CCC(C)(NC(=O)NC(C)c1c(C)nn(C)c1C)c1ccccc1,"[-0.316662, -0.157755, 0.295886, -0.414557, -0.520461, 0.711751, -0.697637, -0.545939, 0.235385, -0.395962, -0.211504, 0.212472, -0.381054, -0.538306, 0.175425, -0.246599, 0.146215, -0.389349, 0.030905, -0.135929, -0.098118, -0.110929, -0.098118, -0.135929, 0.098389, 0.098389, 0.098389, 0.079173, 0.079173, 0.118232, 0.118232, 0.118232, 0.341731, 0.321855, 0.050467, 0.115324, 0.115324, 0.115324, 0.130329, 0.130329, 0.130329, 0.126106, 0.126106, 0.126106, 0.138516, 0.138516, 0.138516, 0.108519, 0.105166, 0.106309, 0.105166, 0.108519]"
CCN(C(=O)c1ccn(-c2ccc3ccccn23)n1)C(C)C,"[-0.353773, 0.030604, -0.180442, 0.501663, -0.682786, 0.075603, -0.245235, -0.046574, 0.140865, 0.093989, -0.224625, -0.280679, 0.158669, -0.168469, -0.096747, -0.156753, -0.008164, -0.007025, -0.401762, 0.221151, -0.394178, -0.392927, 0.111267, 0.111267, 0.111267, 0.077319, 0.077319, 0.166874, 0.165095, 0.16392, 0.149287, 0.138531, 0.117431, 0.132872, 0.119414, 0.058611, 0.11952, 0.11952, 0.11952, 0.11952, 0.11952, 0.11952]"
O=c1n(-c2ccc(Cl)cc2)c(=O)n2n1C1C=CC2C1,"[-0.548924, 0.590545, -0.266524, 0.214089, -0.161239, -0.144165, 0.146012, -0.147978, -0.149057, -0.164568, 0.590246, -0.549353, -0.213465, -0.214616, 0.127753, -0.142139, -0.147239, 0.13006, -0.25728, 0.137268, 0.143042, 0.143042, 0.137268, 0.11258, 0.139454, 0.139454, 0.11258, 0.121577, 0.121577]"
Cc1cnc(N2CCC3(CC2)CC([NH+](C)C)C3)nc1,"[-0.362773, 0.026504, 0.099235, -0.514834, 0.483233, -0.172488, -0.011761, -0.201708, 0.176164, -0.205886, -0.005687, -0.266109, 0.121724, 0.046363, -0.245434, -0.244198, -0.27038, -0.51075, 0.103746, 0.120436, 0.117842, 0.121323, 0.101221, 0.066379, 0.069514, 0.08903, 0.102055, 0.090536, 0.101783, 0.069056, 0.070679, 0.114926, 0.105223, 0.096289, 0.331933, 0.148874, 0.142511, 0.140482, 0.147575, 0.142547, 0.141935, 0.11589, 0.105524, 0.101477]"
CC(=O)N1CCC(=C2CC(=O)Nc3ccccc32)CC1,"[-0.483177, 0.591408, -0.733548, -0.151746, -0.015853, -0.193167, 0.058921, -0.014259, -0.307473, 0.629209, -0.705306, -0.413738, 0.196492, -0.206823, -0.084144, -0.130853, -0.114993, -0.037416, -0.193167, -0.015853, 0.155643, 0.155643, 0.155643, 0.082171, 0.082171, 0.10425, 0.10425, 0.136911, 0.136911, 0.375509, 0.136299, 0.109353, 0.108797, 0.109097, 0.10425, 0.10425, 0.082171, 0.082171]"
S(=O)(=O)(Nc1c2nsnc2ccc1C)c1ccc(C)cc1,"[1.220304, -0.642779, -0.642779, -0.535697, 0.13227, 0.119423, -0.397283, 0.39976, -0.44493, 0.212038, -0.179832, -0.103628, 0.072819, -0.368299, -0.143328, -0.066458, -0.150806, 0.198235, -0.387333, -0.150806, -0.066458, 0.360139, 0.135448, 0.125094, 0.130632, 0.130632, 0.130632, 0.13237, 0.129724, 0.1296, 0.1296, 0.1296, 0.129724, 0.13237]"
Cc1c(C)c(O)c(C[NH+]2CCN(c3ccncc3)CC2)c(C)c1O,"[-0.356508, -0.008241, -0.027531, -0.353419, 0.186073, -0.520232, -0.128571, -0.073076, 0.038938, -0.068441, -0.05471, -0.120623, 0.230678, -0.270168, 0.124826, -0.519763, 0.124826, -0.270168, -0.05471, -0.068441, 0.017433, -0.353274, 0.166244, -0.546003, 0.126121, 0.126121, 0.126121, 0.126121, 0.126121, 0.126121, 0.434527, 0.123971, 0.123971, 0.31215, 0.126305, 0.126305, 0.100348, 0.100348, 0.137034, 0.088888, 0.088888, 0.137034, 0.100348, 0.100348, 0.126305, 0.126305, 0.120453, 0.120453, 0.120453, 0.433699]"
O=S(=O)(NC1COC(CO)C1O)c1ccc(F)cc1,"[-0.647984, 1.216393, -0.647984, -0.586146, 0.098729, 0.018266, -0.366609, 0.100177, 0.059377, -0.584737, 0.156114, -0.610634, -0.147696, -0.040448, -0.220877, 0.332743, -0.157456, -0.220877, -0.040448, 0.3591, 0.063685, 0.074537, 0.074537, 0.052684, 0.062826, 0.062826, 0.441937, 0.066736, 0.407847, 0.139997, 0.171694, 0.171694, 0.139997]"
COc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,"[-0.143404, -0.18291, 0.342693, -0.315313, 0.173113, -0.465612, 0.357613, -0.306965, 0.542732, -0.585915, -0.225716, -0.043386, 0.034763, -0.071622, -0.136418, 0.102023, -0.423762, 0.060203, 0.59742, -0.620065, -0.13266, -0.203667, 0.119049, 0.119049, 0.119049, 0.160705, 0.108452, 0.11046, 0.11046, 0.118589, 0.130575, 0.092785, 0.093014, 0.121556, 0.121556, 0.121556]"
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,"[-0.423997, 0.147851, -0.25659, 0.247951, -0.612246, -0.122913, -0.085308, -0.336127, 0.633067, -0.624173, -0.310955, 0.148865, -0.100466, 0.147004, -0.370645, -0.299396, 0.261279, -0.659894, -0.094508, 0.140367, 0.140367, 0.101675, 0.101675, 0.030564, 0.432854, 0.09015, 0.12319, 0.114542, 0.114542, 0.114542, 0.070063, 0.087769, 0.120803, 0.120803, 0.120803, 0.137299, 0.032303, 0.437849, 0.079043]"
C=CCNC(=O)N[C@@]1(C(=O)[O-])[C@H](C)CCC[C@@H]1C,"[-0.341555, -0.056231, 0.041289, -0.497162, 0.693843, -0.709493, -0.493327, 0.092599, 0.653226, -0.837875, -0.783913, 0.030535, -0.356637, -0.152342, -0.123933, -0.152342, 0.030535, -0.356637, 0.137384, 0.137384, 0.098929, 0.068219, 0.068219, 0.341944, 0.328614, 0.054008, 0.103182, 0.103182, 0.103182, 0.069404, 0.069404, 0.067002, 0.067002, 0.069404, 0.069404, 0.054008, 0.103182, 0.103182, 0.103182]"
Cc1ccc(I)c(S(=O)(=O)[O-])c1,"[-0.37743, 0.170499, -0.121667, -0.111061, 0.051921, -0.086792, -0.132062, 1.304084, -0.771047, -0.771047, -0.779066, -0.140742, 0.125219, 0.125219, 0.125219, 0.126085, 0.132524, 0.130145]"
CC(C)Oc1c(O)ccc(C(O)C[NH3+])c1-c1ccc(O)cc1,"[-0.405012, 0.297068, -0.405012, -0.306877, 0.096043, 0.216489, -0.518164, -0.240211, -0.130232, -0.051144, 0.195443, -0.627042, -0.016352, -0.418588, -0.067011, 0.042112, -0.11021, -0.238583, 0.333432, -0.581923, -0.238583, -0.11021, 0.11521, 0.11521, 0.11521, 0.042059, 0.11521, 0.11521, 0.11521, 0.469308, 0.141517, 0.10446, 0.046082, 0.447242, 0.106048, 0.106048, 0.389995, 0.389995, 0.389995, 0.112384, 0.134235, 0.467322, 0.134235, 0.112384]"
Cc1ccn2c(NC(=O)C(C)Cc3c(C)nn(C)c3C)nnc2c1,"[-0.381169, 0.21089, -0.201786, 0.027845, -0.054842, 0.391746, -0.477949, 0.597829, -0.627225, -0.069543, -0.340412, -0.139951, -0.139278, 0.200508, -0.376471, -0.535929, 0.173266, -0.245424, 0.12745, -0.381615, -0.3906, -0.422665, 0.305744, -0.265739, 0.131561, 0.131561, 0.131561, 0.148829, 0.149829, 0.369368, 0.100619, 0.112503, 0.112503, 0.112503, 0.09179, 0.09179, 0.128651, 0.128651, 0.128651, 0.12562, 0.12562, 0.12562, 0.133773, 0.133773, 0.133773, 0.166773]"
Cc1nn(C)c(N(C)C)c1C1C(C(=O)[O-])CC(=O)N1C(C)C(C)C,"[-0.377612, 0.220477, -0.516082, 0.153971, -0.243712, 0.157841, -0.141002, -0.220157, -0.220157, -0.218118, 0.124774, -0.148284, 0.717669, -0.84636, -0.798405, -0.290065, 0.543321, -0.65023, -0.233357, 0.155913, -0.384293, 0.070839, -0.362557, -0.362557, 0.130645, 0.130645, 0.130645, 0.123223, 0.123223, 0.123223, 0.103757, 0.103757, 0.103757, 0.103757, 0.103757, 0.103757, 0.054261, 0.081882, 0.134205, 0.134205, 0.049572, 0.121053, 0.121053, 0.121053, 0.04637, 0.10339, 0.10339, 0.10339, 0.10339, 0.10339, 0.10339]"
O=C(OCc1ccccc1)N1CCCC(CO)(CO)C1,"[-0.688662, 0.683628, -0.294765, 0.033607, 0.063043, -0.152562, -0.094487, -0.101747, -0.098179, -0.139857, -0.235648, -0.01457, -0.145667, -0.181483, 0.030731, 0.071164, -0.6036, 0.072077, -0.614023, -0.066203, 0.084386, 0.087262, 0.114778, 0.10752, 0.103991, 0.109134, 0.114459, 0.077477, 0.084173, 0.081154, 0.083403, 0.080284, 0.097004, 0.056224, 0.073118, 0.422229, 0.052522, 0.068325, 0.411598, 0.080032, 0.088131]"
S1(=O)(=O)C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](C/C=C/C#N)[C@H]12,"[1.062212, -0.633713, -0.624013, 0.076763, -0.396334, -0.379244, -0.055944, 0.692084, -0.748385, -0.817874, -0.234193, 0.51142, -0.516057, -0.112766, -0.14853, 0.028127, -0.205169, 0.381987, -0.552334, -0.090666, 0.131852, 0.149843, 0.122811, 0.144969, 0.124429, 0.133996, 0.1164, 0.136606, 0.115094, 0.12361, 0.1172, 0.17872, 0.167098]"
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,"[-0.231616, -0.109428, -0.148989, 0.465055, -0.636072, 1.235331, -0.665199, -0.665199, -0.218975, -0.063044, -0.105586, -0.041479, -0.188216, 0.256427, -0.36556, 0.180925, -0.213923, -0.077992, -0.150866, -0.077992, -0.213923, 0.110331, 0.110331, 0.110331, 0.135296, 0.135296, 0.134159, 0.127187, 0.121274, 0.163376, 0.344442, 0.112487, 0.107034, 0.105257, 0.107034, 0.112487]"
NC(=O)c1noc2c1C[NH+](CC1CCC[NH+]3CCCCC13)CC2,"[-0.660859, 0.618985, -0.669296, 0.038538, -0.26868, -0.052326, 0.210015, -0.10485, -0.048975, -0.009954, -0.072536, -0.060797, -0.170337, -0.147202, -0.040745, -0.041725, -0.032045, -0.153686, -0.121364, -0.192573, 0.105042, -0.032429, -0.221443, 0.394506, 0.394506, 0.142078, 0.142078, 0.335761, 0.126688, 0.126688, 0.111617, 0.089973, 0.089973, 0.096396, 0.096396, 0.107822, 0.107822, 0.33691, 0.107822, 0.107822, 0.092822, 0.092822, 0.079413, 0.079413, 0.099194, 0.099194, 0.107217, 0.135852, 0.135852, 0.146303, 0.146303]"
P(=O)(OC(C)C)(OC(C)C)C(O)c1cc2c(cc1)OCO2,"[1.162646, -0.780613, -0.460477, 0.33662, -0.405521, -0.405521, -0.460477, 0.33662, -0.405521, -0.405521, -0.037783, -0.511592, 0.039299, -0.250359, 0.162368, 0.153133, -0.195283, -0.147513, -0.26423, 0.227648, -0.262625, 0.043791, 0.120816, 0.120816, 0.120816, 0.120816, 0.120816, 0.120816, 0.043791, 0.120816, 0.120816, 0.120816, 0.120816, 0.120816, 0.120816, 0.104213, 0.378513, 0.147603, 0.141455, 0.105324, 0.08011, 0.08011]"
CCOC(=O)c1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12,"[-0.37149, 0.130454, -0.313754, 0.627318, -0.639865, -0.399682, 0.434506, -0.58964, -0.178915, 0.032769, -0.147554, -0.148001, -0.070413, -0.221837, 0.238826, -0.681417, 0.28354, -0.448127, 0.165083, -0.168556, -0.093914, -0.089547, -0.16938, 0.157561, -0.441485, 0.191416, 0.117583, 0.117583, 0.117583, 0.06631, 0.06631, 0.38462, 0.38462, 0.133536, 0.109446, 0.111628, 0.132854, 0.356405, 0.356405, 0.119652, 0.110472, 0.110472, 0.116628]"
Cc1nc2ccccc2nc1COC(=O)C1(O)CCCCC1,"[-0.411941, 0.271815, -0.431049, 0.168484, -0.161502, -0.078352, -0.078352, -0.161691, 0.160408, -0.355823, 0.165573, -0.002351, -0.252617, 0.547373, -0.593273, 0.232493, -0.622293, -0.20714, -0.110726, -0.127533, -0.110726, -0.20714, 0.140853, 0.140853, 0.140853, 0.124081, 0.115931, 0.115931, 0.124081, 0.111462, 0.111462, 0.433712, 0.095339, 0.095339, 0.071531, 0.071531, 0.06983, 0.06983, 0.071531, 0.071531, 0.095339, 0.095339]"
Cc1cc(C)nc(Nc2nc(=O)cc(O)s2)n1,"[-0.413726, 0.399561, -0.338898, 0.399561, -0.413726, -0.522, 0.546411, -0.380542, 0.419508, -0.583326, 0.648067, -0.691545, -0.464562, 0.350959, -0.470409, -0.027893, -0.522, 0.140013, 0.140013, 0.140013, 0.15486, 0.140013, 0.140013, 0.140013, 0.382704, 0.198888, 0.488026]"
CCC(C)C(C)NC(=O)NC(C)(C(=O)[O-])C1CC1,"[-0.326384, -0.102622, 0.018963, -0.363943, 0.195535, -0.398897, -0.504452, 0.698931, -0.68496, -0.549453, 0.188895, -0.393467, 0.662534, -0.809137, -0.797647, -0.070598, -0.230002, -0.230002, 0.097392, 0.097392, 0.097392, 0.067364, 0.067364, 0.056581, 0.102285, 0.102285, 0.102285, 0.041677, 0.111075, 0.111075, 0.111075, 0.338933, 0.315203, 0.116391, 0.116391, 0.116391, 0.086809, 0.110337, 0.110337, 0.110337, 0.110337]"
Cc1nc2ccccc2n(C(C(=O)[O-])C(C)C)c1=O,"[-0.402732, 0.234239, -0.409773, 0.139192, -0.144818, -0.108348, -0.064246, -0.188868, 0.125845, -0.117317, -0.054462, 0.685285, -0.786766, -0.82477, 0.098211, -0.361272, -0.361272, 0.422267, -0.595026, 0.140472, 0.140472, 0.140472, 0.121978, 0.11691, 0.118773, 0.135819, 0.116429, 0.048832, 0.105746, 0.105746, 0.105746, 0.105746, 0.105746, 0.105746]"
O=C1C2=[NH+]c3ccccc3C(O)N2c2ccccc21,"[-0.400356, 0.377601, 0.270821, -0.24543, 0.185452, -0.168371, -0.070966, -0.078176, -0.105309, -0.079661, 0.331645, -0.616834, -0.141731, 0.173246, -0.17348, -0.018095, -0.12073, -0.025738, -0.140324, 0.399238, 0.163779, 0.126345, 0.124276, 0.141086, 0.083263, 0.459664, 0.15279, 0.132966, 0.127539, 0.135491]"
S(=O)(=O)(c1ccccc1)c1c2c(F)c(F)ccc2[nH]c1C(=O)N,"[1.115056, -0.665818, -0.668407, -0.114782, -0.073172, -0.08733, -0.061335, -0.084859, -0.081211, -0.269041, -0.093429, 0.132944, -0.117752, 0.158274, -0.137455, -0.19803, -0.17201, 0.185098, -0.265241, 0.100834, 0.607162, -0.685167, -0.661378, 0.128569, 0.124834, 0.121442, 0.125316, 0.126011, 0.160435, 0.154278, 0.397139, 0.392238, 0.406786]"
CC(=O)c1cc(Br)sc1Br,"[-0.473612, 0.562419, -0.572226, -0.08834, -0.172525, 0.010526, -0.034525, 0.122384, 0.012057, -0.010042, 0.158931, 0.158931, 0.158931, 0.167092]"
CC1C[NH2+]C(C)(c2c(O)ccc3ccccc23)CO1,"[-0.402127, 0.227035, -0.075088, -0.235368, 0.256642, -0.429578, -0.196312, 0.304538, -0.492023, -0.231052, -0.103455, 0.040742, -0.132436, -0.117104, -0.079112, -0.171868, 0.050991, -0.019971, -0.343952, 0.126287, 0.126287, 0.126287, 0.052338, 0.126734, 0.126734, 0.344921, 0.344921, 0.139818, 0.139818, 0.139818, 0.456001, 0.147235, 0.121689, 0.110905, 0.110136, 0.11065, 0.112804, 0.09306, 0.09306]"
Fc1ccc(N2CCN(c3nc([N+]([O-])=O)nn3C)CC2)cc1,"[-0.177228, 0.275167, -0.217865, -0.163393, 0.155613, -0.235287, -0.049429, -0.036898, -0.224603, 0.375534, -0.535138, 0.278927, 0.575446, -0.394285, -0.403345, -0.345787, 0.17748, -0.258006, -0.047407, -0.048878, -0.164923, -0.220001, 0.146579, 0.130868, 0.098478, 0.068512, 0.101438, 0.07163, 0.156177, 0.145213, 0.145985, 0.081437, 0.09864, 0.068581, 0.101382, 0.123604, 0.145782]"
C[NH+](C)C(C(=O)[O-])c1cc(Br)cs1,"[-0.240726, 0.066314, -0.240285, -0.067706, 0.678544, -0.754415, -0.785825, -0.010933, -0.204884, 0.099329, -0.111128, -0.237497, 0.115546, 0.140789, 0.140789, 0.140789, 0.333576, 0.140789, 0.140789, 0.140789, 0.153905, 0.166413, 0.195039]"
N#CCSc1nnc(N)n1CCOc1ccc(Cl)cc1,"[-0.502423, 0.392962, -0.208254, -0.021868, 0.201131, -0.385694, -0.515178, 0.504123, -0.697797, -0.126761, -0.056098, 0.035966, -0.257967, 0.257835, -0.208637, -0.137732, 0.124869, -0.165113, -0.137732, -0.208637, 0.190786, 0.190786, 0.388847, 0.388847, 0.123963, 0.123963, 0.078823, 0.078823, 0.13988, 0.134205, 0.134205, 0.13988]"
CC=CCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H]([NH+](C)C)C1,"[-0.324438, -0.060934, -0.127606, -0.262405, 0.547701, -0.684577, -0.141031, -0.042602, -0.082155, 0.051671, -0.145252, -0.160497, 0.154274, -0.375917, -0.159048, -0.148383, 0.085507, 0.03861, -0.242174, -0.239032, -0.081583, 0.110863, 0.11271, 0.112213, 0.097026, 0.095952, 0.124542, 0.132694, 0.092565, 0.081296, 0.112833, 0.118597, 0.110487, 0.118507, 0.118183, 0.117763, 0.11246, 0.112893, 0.11276, 0.338496, 0.143574, 0.141513, 0.15675, 0.132629, 0.143089, 0.14986, 0.10517, 0.094446]"
CNc1nnc(-n2nc(C)c(Br)c2C)nn1,"[-0.168574, -0.295026, 0.440317, -0.268301, -0.194535, 0.330778, 0.062525, -0.443085, 0.257768, -0.387038, -0.149448, -0.055342, 0.193847, -0.392878, -0.194535, -0.268301, 0.110379, 0.110379, 0.110379, 0.369681, 0.139655, 0.139655, 0.139655, 0.137349, 0.137349, 0.137349]"
[O-][N+](=O)c1c(C(=O)Nc2c(OC)cccc2)n(C)nc1,"[-0.432087, 0.620392, -0.425522, -0.066089, -0.021663, 0.537458, -0.590683, -0.383972, 0.126719, 0.174754, -0.201101, -0.134736, -0.233421, -0.080546, -0.125999, -0.167203, 0.236667, -0.273723, -0.332404, -0.008344, 0.353354, 0.104397, 0.114252, 0.103319, 0.133043, 0.112327, 0.11135, 0.125024, 0.151136, 0.144194, 0.156598, 0.172511]"
C[C@@H](c1cccs1)N1Cc2ccc(F)cc2C1=[NH2+],"[-0.391168, 0.143265, -0.046947, -0.160698, -0.116468, -0.192352, 0.061138, -0.126116, -0.08998, 0.066663, -0.097022, -0.2047, 0.299467, -0.163564, -0.236171, -0.052649, 0.414691, -0.587968, 0.129943, 0.129943, 0.129943, 0.115014, 0.137964, 0.132906, 0.165552, 0.125664, 0.125664, 0.138395, 0.159672, 0.18633, 0.401794, 0.401794]"
O=C(c1ccco1)N(Cc1ccccn1)c1nc2ccccc2s1,"[-0.588797, 0.497882, 0.037798, -0.142842, -0.194143, 0.069236, -0.125408, -0.171123, -0.111264, 0.229069, -0.17544, -0.017708, -0.152642, 0.108463, -0.456685, 0.304856, -0.483486, 0.191501, -0.164264, -0.096408, -0.099685, -0.126771, -0.016558, -0.006634, 0.170073, 0.163271, 0.155221, 0.125792, 0.125792, 0.126427, 0.119687, 0.127684, 0.095978, 0.128441, 0.113029, 0.110476, 0.129179]"
Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1ccccc1)CC(=O)N3,"[-0.41294, 0.370689, -0.295072, 0.230789, -0.3894, -0.19049, 0.160997, -0.041631, -0.199352, 0.386922, -0.521493, 0.471179, -0.626218, -0.13565, 0.170559, -0.173308, -0.082283, -0.110144, -0.082283, -0.173308, -0.188073, 0.597202, -0.617456, -0.369052, 0.136874, 0.136874, 0.136874, 0.146891, 0.141525, 0.141525, 0.141525, 0.123101, 0.113248, 0.110577, 0.113248, 0.123101, 0.147681, 0.147681, 0.35909]"
Cl/C(=C/Cn1c(N2CCCC2)nc2n(C)c(=O)[nH]c(=O)c12)C,"[-0.179759, 0.217897, -0.235639, 0.001156, -0.048053, 0.396469, -0.211373, -0.005554, -0.13465, -0.13465, -0.005554, -0.572749, 0.29407, -0.138708, -0.190499, 0.664661, -0.694382, -0.476349, 0.555718, -0.651276, -0.188522, -0.399922, 0.134192, 0.104927, 0.104927, 0.066266, 0.066266, 0.082175, 0.082175, 0.082175, 0.082175, 0.066266, 0.066266, 0.124251, 0.124251, 0.124251, 0.397112, 0.14333, 0.14333, 0.14333]"
NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c12)CCS3,"[-0.671584, 0.650032, -0.715737, -0.174034, -0.020707, 0.133074, -0.194852, -0.070832, -0.128139, -0.096919, -0.069475, 0.163091, -0.482409, 0.299152, -0.14904, 0.473726, -0.603859, -0.104038, 0.010527, -0.141994, -0.050281, 0.370856, 0.370856, 0.135908, 0.135908, 0.129888, 0.112493, 0.109079, 0.114964, 0.105208, 0.105208, 0.126964, 0.126964]"
Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Br)c1=O,"[-0.260054, 0.153067, -0.217798, 0.020141, -0.107853, 1.149732, -0.641394, -0.641394, -0.37758, 0.119736, -0.145081, -0.091176, -0.095557, -0.091176, -0.145081, -0.007606, 0.004868, 0.437963, -0.626708, 0.142978, 0.142978, 0.142978, 0.156654, 0.201248, 0.201248, 0.122293, 0.109273, 0.11173, 0.109273, 0.122293]"
Cc1ccn(-c2nc3ccccc3c(C(=O)[O-])c2C)n1,"[-0.38981, 0.290389, -0.297264, -0.038764, 0.123373, 0.268172, -0.50197, 0.221116, -0.174658, -0.074911, -0.098965, -0.123431, 0.009375, -0.08217, 0.704637, -0.797146, -0.800492, 0.037535, -0.361781, -0.479838, 0.134433, 0.134433, 0.134433, 0.162594, 0.147171, 0.124006, 0.114601, 0.115095, 0.111222, 0.129538, 0.129538, 0.129538]"
Cc1cnn(-c2nc(Br)c(Br)s2)c1,"[-0.353454, 0.08759, -0.010476, -0.363011, 0.106533, 0.263838, -0.444971, 0.173986, -0.053217, -0.086451, 0.004528, 0.104243, -0.136733, 0.125461, 0.125461, 0.125461, 0.153483, 0.177731]"
O=C(OC)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1,"[-0.576649, 0.586897, -0.247006, -0.127978, 0.02059, -0.240793, -0.251788, -0.028914, 0.598886, -0.575371, -0.231831, -0.132338, -0.08337, 0.067593, -0.146455, -0.089355, -0.107607, -0.089355, -0.146455, 0.117749, 0.117749, 0.117749, 0.311523, 0.126742, 0.11673, 0.11673, 0.11673, 0.10617, 0.114144, 0.10835, 0.108435, 0.10835, 0.114144]"
Clc1ccc(C2=C(CC(=O)[O])[C@H](c3occc3)N[C](N)N2)cc1,"[-0.148822, 0.156144, -0.156637, -0.104724, 0.034488, 0.119264, -0.053478, -0.302281, 0.745459, -0.797158, -0.846647, 0.08731, 0.151869, -0.160815, 0.012072, -0.2054, -0.245698, -0.437455, 0.631098, -0.671176, -0.412728, -0.104724, -0.156637, 0.13818, 0.127581, 0.115053, 0.115053, 0.093143, 0.126269, 0.146201, 0.160765, 0.377847, 0.411607, 0.411607, 0.377608, 0.127581, 0.13818]"
S(C(SC)=NNC(=O)c1c(O)cccc1)C,"[-0.049499, 0.102959, -0.049214, -0.345666, -0.188109, -0.243457, 0.531397, -0.598405, -0.204841, 0.339376, -0.534826, -0.232502, -0.046872, -0.136807, -0.078165, -0.345624, 0.166017, 0.140031, 0.140457, 0.278515, 0.414601, 0.140431, 0.116377, 0.115037, 0.117604, 0.137249, 0.165304, 0.148633]"
COCc1nc2ncc3c(=O)n(C(C)(CO)CO)ccc3n2n1,"[-0.133979, -0.294651, -0.0103, 0.352703, -0.588009, 0.449658, -0.45265, 0.180085, -0.204868, 0.497969, -0.59265, -0.113941, 0.202123, -0.409318, 0.04575, -0.578378, 0.052445, -0.60928, 0.102285, -0.280555, 0.230541, 0.079143, -0.389695, 0.09324, 0.094605, 0.110513, 0.094165, 0.097634, 0.117894, 0.133205, 0.120049, 0.126799, 0.0738, 0.078369, 0.438577, 0.074234, 0.073995, 0.437935, 0.143943, 0.156616]"
COC(=O)c1cc2c(c(OC)c1Br)OCO2,"[-0.129563, -0.25294, 0.621457, -0.592677, -0.098982, -0.240529, 0.189083, 0.045175, 0.141113, -0.204006, -0.125239, -0.035983, -0.088395, -0.237053, 0.224644, -0.259078, 0.125493, 0.117097, 0.112331, 0.171857, 0.110635, 0.106492, 0.11417, 0.088816, 0.096081]"
ClCCN(P([O-])(=O)OCC1CCCC1)C,"[-0.194916, -0.049746, -0.007056, -0.356754, 1.349443, -0.857629, -0.859887, -0.4767, 0.082088, 0.01179, -0.147549, -0.111708, -0.107302, -0.158257, -0.171961, 0.06919, 0.072578, 0.034202, 0.090113, 0.044283, 0.046231, 0.05357, 0.070812, 0.071175, 0.043902, 0.045214, 0.043893, 0.042101, 0.059767, 0.056719, 0.109486, 0.056362, 0.046545]"
Cc1nn(CCC(=O)NC(C#N)C(N)=O)c(C)c1Br,"[-0.379324, 0.2235, -0.471397, 0.119658, -0.033867, -0.294472, 0.623298, -0.643454, -0.428018, -0.003309, 0.316393, -0.481535, 0.615744, -0.682617, -0.654169, 0.154479, -0.38354, -0.159512, -0.074922, 0.131923, 0.131923, 0.131923, 0.100487, 0.100487, 0.139553, 0.139553, 0.357527, 0.171301, 0.407602, 0.407602, 0.139061, 0.139061, 0.139061]"
[O-]C(=O)C1=C(C)[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](CCC(=O)N)C)O1,"[-0.803249, 0.695559, -0.808549, 0.026424, -0.090167, -0.342082, 0.189641, -0.617387, 0.033659, -0.422676, 0.666247, -0.7504, -0.490477, 0.117771, 0.019612, -0.135944, -0.276487, 0.670391, -0.748772, -0.712428, -0.360751, -0.25903, 0.11186, 0.116147, 0.115604, 0.06054, 0.438822, 0.097546, 0.34306, 0.150832, 0.163536, 0.155745, 0.07572, 0.063287, 0.075494, 0.080467, 0.123899, 0.11837, 0.39274, 0.395192, 0.099095, 0.105755, 0.115384]"
CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccncc1,"[-0.363394, 0.126034, -0.275047, 0.596591, -0.67427, -0.397722, 0.493389, -0.642231, -0.241327, 0.214606, -0.192356, -0.120641, 0.050392, -0.14066, -0.105954, -0.091155, -0.142023, 0.043962, -0.095834, -0.00797, 0.129217, -0.190205, 0.112251, -0.456996, 0.112251, -0.190205, 0.117506, 0.117506, 0.117506, 0.063428, 0.063428, 0.378985, 0.378985, 0.140231, 0.119369, 0.114962, 0.109949, 0.111756, 0.102566, 0.083941, 0.124525, 0.090063, 0.090063, 0.124525]"
Cn1ccn(-c2cc([O-])c(Cl)cc2Cl)c1=O,"[-0.20462, -0.052074, -0.135385, -0.121752, -0.14892, 0.139955, -0.329757, 0.353076, -0.813788, 0.013193, -0.160051, -0.207631, 0.024311, -0.13492, 0.5487, -0.73264, 0.119705, 0.119705, 0.119705, 0.158524, 0.15836, 0.14211, 0.144193]"
O=C(N)c1c(N[C@H]2C(C)(C)C[C@@](O)(C)C2)c2n(nc1)ccc2,"[-0.68744, 0.608693, -0.711475, -0.283093, 0.239603, -0.318368, 0.105471, 0.194964, -0.388599, -0.388599, -0.286404, 0.431076, -0.682564, -0.443152, -0.279273, 0.003478, 0.203847, -0.406365, 0.069989, -0.108963, -0.182913, -0.223416, 0.384497, 0.384497, 0.272948, 0.065238, 0.113797, 0.113797, 0.113797, 0.113797, 0.113797, 0.113797, 0.099636, 0.099636, 0.434112, 0.121314, 0.121314, 0.121314, 0.101273, 0.101273, 0.130765, 0.141371, 0.14073, 0.130803]"
CCC(C)(C)[NH+](C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"[-0.316491, -0.165862, 0.307272, -0.428588, -0.428588, -0.01373, -0.251102, -0.21658, 0.584923, -0.578636, -0.405044, 0.274654, -0.186278, -0.061796, -0.158066, 1.285957, -0.847916, -0.676934, -0.676934, -0.061796, -0.186278, 0.107622, 0.107622, 0.107622, 0.095468, 0.095468, 0.139128, 0.139128, 0.139128, 0.139128, 0.139128, 0.139128, 0.303605, 0.14851, 0.14851, 0.14851, 0.178563, 0.178563, 0.369752, 0.148267, 0.131853, 0.411497, 0.411497, 0.131853, 0.148267]"
S(c1c2c(c(OC)cc1)CC1[NH+](C)CC(C)OC1C2)C,"[-0.146067, -0.011627, 0.055078, -0.050205, 0.221641, -0.210289, -0.135423, -0.239189, -0.104021, -0.204214, 0.043025, 0.029327, -0.247498, -0.111701, 0.225293, -0.400417, -0.367213, 0.156015, -0.23791, -0.343197, 0.104608, 0.115181, 0.105122, 0.133996, 0.112468, 0.110707, 0.107142, 0.123786, 0.347785, 0.144457, 0.147514, 0.145265, 0.13629, 0.117688, 0.055411, 0.127172, 0.130474, 0.125262, 0.066633, 0.111508, 0.093267, 0.151873, 0.136253, 0.128729]"
[NH3+]C(c1ccccc1I)C(F)(F)F,"[-0.431921, -0.040203, 0.003545, -0.123262, -0.081066, -0.061507, -0.119741, 0.012588, -0.059816, 0.728991, -0.237729, -0.250009, -0.233833, 0.397204, 0.397204, 0.397204, 0.185938, 0.14497, 0.123949, 0.123547, 0.123949]"
S1C(CC(=O)OCC)(C)[NH2+]C(C([O-])=O)C1(C)C,"[-0.205033, 0.336803, -0.402968, 0.662746, -0.592771, -0.298992, 0.125239, -0.365122, -0.433298, -0.264034, -0.059368, 0.682659, -0.777423, -0.761515, 0.226211, -0.409433, -0.387489, 0.189134, 0.168182, 0.069809, 0.072699, 0.117582, 0.117631, 0.122041, 0.138909, 0.142445, 0.145537, 0.384803, 0.346647, 0.137768, 0.125524, 0.127516, 0.135635, 0.124522, 0.135616, 0.121789]"
O=C1C([NH3+])C(c2ccccc2)[NH+](C)C(c2ccccc2)C1,"[-0.475395, 0.494494, 0.016092, -0.439416, 0.007945, 0.012118, -0.150877, -0.080361, -0.088986, -0.08589, -0.133094, -0.023776, -0.243666, 0.081536, 0.029208, -0.14829, -0.086268, -0.095942, -0.090971, -0.135268, -0.335682, 0.157968, 0.383588, 0.40449, 0.412748, 0.154157, 0.143167, 0.114767, 0.113205, 0.113546, 0.136954, 0.294073, 0.175255, 0.140523, 0.143802, 0.141491, 0.135284, 0.11418, 0.111783, 0.112846, 0.126325, 0.161014, 0.181322]"
C#CCOc1c(C(N)=O)cc(N)c(Cl)c1CCCC,"[-0.364205, -0.031169, 0.089842, -0.302793, 0.133237, -0.136777, 0.653192, -0.664598, -0.725734, -0.226546, 0.244622, -0.698955, -0.019577, -0.095487, -0.018729, -0.159459, -0.120291, -0.071114, -0.326869, 0.28615, 0.095811, 0.095811, 0.389796, 0.389796, 0.142866, 0.355695, 0.355695, 0.084577, 0.084577, 0.069078, 0.069078, 0.065235, 0.065235, 0.097337, 0.097337, 0.097337]"
CCOC(=O)c1c(N)cccc1-c1nc(C)cs1,"[-0.360317, 0.129943, -0.281556, 0.597301, -0.612008, -0.25758, 0.333089, -0.637356, -0.226945, -0.039184, -0.182702, 0.04353, 0.177963, -0.48709, 0.291221, -0.392256, -0.291542, 0.056507, 0.117838, 0.117838, 0.117838, 0.066362, 0.066362, 0.354908, 0.354908, 0.136492, 0.113606, 0.118691, 0.130476, 0.130476, 0.130476, 0.18271]"
Cc1sc(C(N)=O)cc1S(=O)(=O)Nc1ncc(C(C)C)s1,"[-0.391139, 0.156882, 0.142094, -0.138772, 0.630213, -0.682112, -0.721894, -0.098876, -0.211416, 1.233452, -0.598694, -0.602301, -0.537717, 0.36409, -0.521179, -0.023452, -0.038005, 0.116356, -0.363609, -0.360252, -0.025245, 0.154108, 0.154108, 0.154108, 0.398841, 0.398841, 0.180788, 0.399168, 0.120915, 0.061756, 0.108157, 0.108157, 0.108157, 0.108157, 0.108157, 0.108157]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(OC)ccc3)c2)cc1)N(C)C,"[-0.678585, 0.687041, -0.30773, 0.272144, -0.19297, -0.102231, 0.018738, 0.10457, 0.005228, -0.23047, 0.261143, -0.04967, 0.361436, -0.191987, -0.137073, -0.29999, 0.014012, -0.245036, -0.14336, -0.096063, -0.195237, -0.138499, -0.220381, -0.211912, 0.155124, 0.132531, 0.138724, 0.134765, 0.14491, 0.118632, 0.127132, 0.11922, 0.175414, 0.138184, 0.172001, 0.188304, 0.127714, 0.153397, 0.106691, 0.119074, 0.121511, 0.11776, 0.109485, 0.116307]"
O=C1N=C(O)/C(=C(/NN(c2ccccc2)C)C)C(=O)N1,"[-0.736687, 0.753077, -0.726948, 0.574388, -0.47401, -0.40323, 0.40855, -0.221643, -0.014251, 0.149136, -0.19414, -0.078774, -0.129997, -0.078774, -0.19414, -0.25746, -0.423799, 0.596286, -0.628944, -0.492739, 0.479826, 0.310724, 0.118019, 0.110718, 0.105996, 0.110718, 0.118019, 0.122884, 0.122884, 0.122884, 0.153292, 0.153292, 0.153292, 0.391551]"
CC1(C)COC(c2ccccc2Cl)C[NH+]1CC1(CO)COC1,"[-0.437296, 0.28415, -0.437296, -0.030886, -0.316205, 0.143687, -0.027198, -0.118023, -0.100125, -0.079004, -0.15987, 0.106234, -0.122788, -0.120029, -0.049494, -0.093353, 0.033537, 0.050831, -0.598178, 0.002917, -0.377445, 0.002917, 0.144717, 0.144717, 0.144717, 0.144717, 0.144717, 0.144717, 0.104365, 0.104365, 0.069619, 0.121449, 0.11415, 0.117399, 0.132954, 0.145913, 0.145913, 0.305937, 0.137182, 0.137182, 0.079551, 0.079551, 0.426146, 0.088235, 0.088235, 0.088235, 0.088235]"
[NH3+]CC(CC(=O)NCC1CCCO1)c1ccccn1,"[-0.432181, 0.023497, -0.048962, -0.30348, 0.604136, -0.707391, -0.404484, -0.060624, 0.187005, -0.191306, -0.151959, 0.07651, -0.367466, 0.229472, -0.193216, -0.029752, -0.158067, 0.095929, -0.389975, 0.385025, 0.385025, 0.385025, 0.093974, 0.093974, 0.093801, 0.139835, 0.139835, 0.331602, 0.090882, 0.090882, 0.052867, 0.092376, 0.092376, 0.083447, 0.083447, 0.05453, 0.05453, 0.139815, 0.122004, 0.127512, 0.089553]"
O1C(c2ncc(C[NH+]3CCOCC3)cn2)CCCC1,"[-0.347627, 0.110476, 0.356788, -0.454128, 0.12412, -0.01848, -0.107683, 0.007263, -0.09537, 0.046916, -0.353482, 0.043347, -0.095228, 0.103696, -0.393291, -0.187847, -0.10667, -0.163405, 0.078705, 0.061445, 0.132062, 0.1557, 0.150014, 0.32628, 0.141942, 0.151246, 0.071435, 0.092597, 0.102134, 0.074054, 0.128523, 0.138897, 0.131354, 0.101085, 0.084589, 0.078267, 0.072248, 0.080466, 0.074965, 0.071378, 0.031219]"
Cc1nc2c(n1CC(O)C[NH3+])CCC(C(=O)[O-])C2,"[-0.425733, 0.351567, -0.651536, 0.126213, 0.028918, -0.069162, -0.115836, 0.201195, -0.597729, -0.024168, -0.437658, -0.171036, -0.12449, -0.107287, 0.71653, -0.862673, -0.820931, -0.186993, 0.143473, 0.143473, 0.143473, 0.11543, 0.11543, 0.057402, 0.406697, 0.115862, 0.115862, 0.400177, 0.400177, 0.400177, 0.088727, 0.088727, 0.085694, 0.085694, 0.081271, 0.091534, 0.091534]"
Nc1ccc2c(NCC(O)c3cc4ccccc4s3)ncnc2n1,"[-0.657314, 0.505764, -0.260396, -0.032954, -0.187448, 0.417301, -0.333052, -0.037208, 0.212253, -0.611854, -0.019437, -0.224815, 0.062547, -0.138958, -0.111702, -0.098683, -0.143612, 0.012305, -0.024795, -0.555595, 0.314521, -0.626117, 0.418444, -0.639371, 0.387791, 0.387791, 0.151618, 0.141045, 0.320637, 0.083715, 0.083715, 0.069665, 0.440167, 0.148558, 0.119498, 0.105678, 0.110377, 0.124925, 0.084995]"
COC(O)=CC1=NC(Nc2nc3ccccc3s2)=NC1=O,"[-0.161116, -0.196989, 0.604674, -0.47935, -0.41555, 0.237104, -0.605589, 0.577903, -0.334611, 0.351619, -0.498517, 0.195962, -0.167109, -0.09775, -0.104474, -0.123919, -0.03478, -0.009758, -0.6541, 0.541685, -0.576117, 0.13949, 0.13949, 0.13949, 0.47815, 0.16958, 0.4074, 0.127253, 0.110694, 0.11327, 0.125967]"
[NH3+]CC(C(=O)[O-])c1sccc1Br,"[-0.437239, 0.046771, -0.173794, 0.71366, -0.792438, -0.817259, -0.053136, 0.084161, -0.166746, -0.161802, 0.037091, -0.097189, 0.392495, 0.392495, 0.392495, 0.099025, 0.099025, 0.120135, 0.174709, 0.14754]"
C[NH+](C)C(C(=O)[O-])c1ccc2c(c1)CCCS2(=O)=O,"[-0.239608, 0.076091, -0.239608, -0.087709, 0.679683, -0.746209, -0.80351, 0.082543, -0.127793, -0.062414, -0.165939, 0.132388, -0.178401, -0.188412, -0.101519, -0.31733, 1.173217, -0.694823, -0.694823, 0.140064, 0.140064, 0.140064, 0.33519, 0.140064, 0.140064, 0.140064, 0.139865, 0.129391, 0.133908, 0.14634, 0.108587, 0.108587, 0.102168, 0.102168, 0.178793, 0.178793]"
COC(=O)C(O)(c1cc(C)c2cccnc2c1O)C(F)(F)F,"[-0.138828, -0.206309, 0.574182, -0.562359, 0.042351, -0.56704, -0.114406, -0.172163, 0.097461, -0.36859, -0.008793, -0.065311, -0.145557, 0.118131, -0.390319, 0.095693, 0.226419, -0.470881, 0.725561, -0.246315, -0.246315, -0.246315, 0.121542, 0.121542, 0.121542, 0.45504, 0.114997, 0.120592, 0.120592, 0.120592, 0.120241, 0.132984, 0.093585, 0.426452]"
O=c1[nH]c(NN[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)nc(C)c1,"[-0.734907, 0.61878, -0.449115, 0.531782, -0.309612, -0.321729, 0.052278, 0.337162, -0.517892, 0.08257, -0.274946, 0.182985, -0.234431, -0.12708, 0.027034, -0.218204, -0.13758, 0.182985, -0.234431, -0.12708, -0.274946, -0.579517, 0.40844, -0.407969, -0.450801, 0.401797, 0.356694, 0.31175, 0.128493, 0.14359, 0.101178, 0.101178, 0.101178, 0.10295, 0.10295, 0.10295, 0.101178, 0.101178, 0.101178, 0.14359, 0.137644, 0.137644, 0.137644, 0.161461]"
Cc1c(Cl)ccc(C(CC(=O)[O-])C(F)(F)F)c1F,"[-0.354723, -0.004002, 0.109027, -0.120824, -0.179258, -0.103204, -0.04744, -0.167223, -0.296714, 0.738537, -0.80624, -0.853084, 0.758141, -0.260843, -0.251918, -0.246116, 0.198487, -0.136685, 0.126697, 0.126697, 0.126697, 0.13506, 0.131351, 0.120712, 0.128432, 0.128432]"
Cc1cccc(O)c1NC(=O)CNC(=O)c1c(F)cccc1Cl,"[-0.363777, 0.100294, -0.208105, -0.072862, -0.263215, 0.259358, -0.535657, 0.033788, -0.394694, 0.574502, -0.626584, -0.115039, -0.374045, 0.577609, -0.665508, -0.235016, 0.30364, -0.146487, -0.236445, -0.028213, -0.187621, 0.161137, -0.104497, 0.119087, 0.119087, 0.119087, 0.111218, 0.110153, 0.142006, 0.461023, 0.355997, 0.124453, 0.124453, 0.325557, 0.15949, 0.130269, 0.145556]"
CC(C)c1cccc2cc(CC(=O)[O-])c(Cl)nc12,"[-0.360069, 0.09686, -0.361616, 0.016672, -0.131256, -0.090184, -0.149225, 0.02842, -0.113595, 0.044125, -0.308393, 0.754479, -0.835195, -0.833183, 0.260816, -0.137464, -0.426631, 0.165084, 0.105096, 0.105096, 0.105096, 0.044157, 0.105096, 0.105096, 0.105096, 0.111379, 0.108968, 0.119587, 0.12764, 0.119025, 0.119025]"
S1[C@H]([C@H]2O[C@H](n3c4ncnc(N)c4nc3)[C@H](O)[C@@H]2O)C1,"[-0.258254, -0.019194, 0.125685, -0.356922, 0.228135, -0.142579, 0.289967, -0.553181, 0.291665, -0.582634, 0.453006, -0.625239, -0.042492, -0.462889, 0.161603, 0.116397, -0.591647, 0.1325, -0.57692, -0.18152, 0.129076, 0.073871, 0.083455, 0.088705, 0.381698, 0.384767, 0.12921, 0.090712, 0.413751, 0.080811, 0.446876, 0.145237, 0.146342]"
CC(Oc1ccc(Cl)cc1Cl)c1c(C(=O)[O-])nnn1C,"[-0.388441, 0.204025, -0.271425, 0.20156, -0.191342, -0.145832, 0.140541, -0.146257, -0.21259, 0.060129, -0.097633, 0.018924, -0.030432, 0.709442, -0.78689, -0.804048, -0.344828, -0.213912, 0.204363, -0.257244, 0.132353, 0.132353, 0.132353, 0.090567, 0.153314, 0.142383, 0.157894, 0.136891, 0.136891, 0.136891]"
Cc1cc(=O)c(N)cn1-c1cccc(Cl)c1Cl,"[-0.408717, 0.277176, -0.372483, 0.377974, -0.712267, 0.122963, -0.691931, -0.112877, -0.060219, 0.115972, -0.145721, -0.057686, -0.140048, 0.102324, -0.100763, 0.01271, -0.063295, 0.142302, 0.142302, 0.142302, 0.150478, 0.345737, 0.345737, 0.157935, 0.148962, 0.128938, 0.152196]"
O=c1c2c(oc(C)c1)c([C@@H]1[C@H](O)C[N@@H+](C)CC1)c(O)cc2O,"[-0.65606, 0.495727, -0.29371, 0.230786, -0.183454, 0.391363, -0.436604, -0.411547, -0.198908, -0.056036, 0.214776, -0.601233, -0.133639, 0.08672, -0.253842, -0.041179, -0.191898, 0.355065, -0.487502, -0.43098, 0.389, -0.527041, 0.158581, 0.155613, 0.149475, 0.171185, 0.082542, 0.056206, 0.389528, 0.134151, 0.124874, 0.339969, 0.143111, 0.142855, 0.140865, 0.115077, 0.106551, 0.085375, 0.11527, 0.463077, 0.188029, 0.477862]"
ClCC[N+](Cc1c([N+]([O-])=O)cccc1)(CCCl)C,"[-0.193021, -0.056736, -0.094799, 0.212449, -0.147595, 0.092536, 0.00633, 0.595905, -0.430423, -0.394918, -0.105815, -0.08686, -0.034475, -0.151263, -0.104748, -0.07408, -0.168844, -0.292052, 0.13306, 0.149123, 0.155798, 0.141868, 0.161971, 0.153165, 0.143756, 0.132322, 0.131438, 0.13647, 0.118409, 0.141697, 0.129372, 0.142008, 0.162063, 0.143927, 0.151962]"
N#Cc1nc(-c2ccc(Br)cc2)no1,"[-0.32193, 0.237416, 0.365864, -0.422426, 0.316379, -0.00029, -0.078767, -0.140733, 0.128199, -0.12673, -0.136487, -0.07274, -0.237833, -0.055185, 0.126413, 0.146219, 0.146219, 0.126413]"
CNc1nnc(-c2sc(C)nc2C(C)(C)C)s1,"[-0.176853, -0.269997, 0.323189, -0.448292, -0.248098, 0.137776, -0.130331, 0.000302, 0.286314, -0.401834, -0.443028, 0.173798, 0.225062, -0.378024, -0.378024, -0.378024, -0.024216, 0.112604, 0.112604, 0.112604, 0.367153, 0.14853, 0.14853, 0.14853, 0.108858, 0.108858, 0.108858, 0.108858, 0.108858, 0.108858, 0.108858, 0.108858, 0.108858]"
S(=O)(=O)(C(c1ccccc1)c1ccccc1)CC([O-])=O,"[1.16709, -0.657002, -0.676373, -0.22967, 0.081187, -0.145341, -0.083728, -0.104974, -0.085832, -0.141643, 0.089861, -0.144876, -0.09054, -0.100133, -0.092577, -0.141896, -0.482605, 0.772571, -0.808839, -0.806051, 0.159349, 0.115597, 0.108926, 0.111182, 0.107584, 0.121116, 0.111491, 0.112047, 0.110637, 0.111762, 0.120027, 0.194653, 0.196998]"
O=C1/C(=C/c2ncccc2)C[N@H+](C)C[C@@H]1Cc1ncccc1,"[-0.49006, 0.457864, -0.047806, -0.143903, 0.259767, -0.432697, 0.108271, -0.143806, -0.025383, -0.177579, -0.073864, 0.04102, -0.245439, -0.064812, -0.107687, -0.217515, 0.272548, -0.463658, 0.103359, -0.157644, -0.031066, -0.182961, 0.14156, 0.093478, 0.127486, 0.121428, 0.140952, 0.151148, 0.12084, 0.341727, 0.144993, 0.154175, 0.145291, 0.140141, 0.127143, 0.133277, 0.111234, 0.108958, 0.088115, 0.124981, 0.119132, 0.126989]"
O(c1c(CC#Cc2c(N)nc(N)nc2CC)cc(OC)cc1)C,"[-0.234053, 0.171609, 0.027636, -0.103484, -0.099252, -0.153718, -0.168736, 0.484461, -0.641339, -0.681217, 0.632669, -0.712744, -0.655919, 0.315528, -0.144301, -0.309914, -0.249189, 0.236902, -0.2475, -0.128549, -0.22299, -0.210485, -0.129485, 0.111086, 0.111086, 0.371752, 0.371752, 0.383965, 0.383965, 0.088329, 0.088329, 0.104283, 0.104283, 0.104283, 0.130662, 0.102384, 0.102384, 0.102384, 0.126615, 0.126956, 0.10319, 0.10319, 0.10319]"
C=CCN1C(=O)[C@H]2[C@H]3C[C@@H]4[C@@H](O[C@@]1(C1CCCCC1)[C@H]24)[C@@H]3O,"[-0.332605, -0.04952, 0.002152, -0.31331, 0.560182, -0.607706, -0.179571, -0.024345, -0.180341, -0.054102, 0.114058, -0.402566, 0.318006, -0.055054, -0.150082, -0.116559, -0.122722, -0.116559, -0.150082, -0.125649, 0.161277, -0.612595, 0.13778, 0.13778, 0.097093, 0.08643, 0.08643, 0.096977, 0.088897, 0.0921, 0.0921, 0.091353, 0.075703, 0.076834, 0.067754, 0.067754, 0.065456, 0.065456, 0.064602, 0.064602, 0.065456, 0.065456, 0.067754, 0.067754, 0.123314, 0.050496, 0.442362]"
Cc1oc2c(c1CC(=O)N(C)CC[NH+](C)C)C(=O)CC(C)(C)C2,"[-0.400253, 0.217678, -0.203281, 0.278424, -0.250619, -0.027508, -0.274132, 0.528668, -0.623261, -0.122877, -0.229811, -0.061902, -0.077723, 0.088099, -0.251909, -0.248097, 0.520779, -0.597038, -0.327428, 0.256559, -0.389209, -0.395255, -0.275417, 0.134202, 0.146669, 0.141341, 0.137784, 0.129392, 0.115392, 0.109219, 0.127734, 0.101783, 0.09747, 0.123986, 0.1119, 0.334059, 0.143181, 0.14871, 0.151123, 0.141785, 0.149289, 0.144335, 0.118056, 0.129804, 0.114174, 0.110661, 0.114848, 0.103652, 0.118458, 0.117355, 0.12213, 0.127021]"
COc1cc(C2C3(C#N)C(=O)NC(=O)C23C#N)cc(OC)c1OC,"[-0.12862, -0.214763, 0.194061, -0.295357, 0.114345, -0.043937, -0.067086, 0.312613, -0.421431, 0.578838, -0.509107, -0.466398, 0.578838, -0.509107, -0.067086, 0.312613, -0.421431, -0.295357, 0.194061, -0.214763, -0.12862, 0.009258, -0.229403, -0.144053, 0.102697, 0.102697, 0.102697, 0.149136, 0.18767, 0.43674, 0.149136, 0.102697, 0.102697, 0.102697, 0.107675, 0.107675, 0.107675]"
S(=O)(=O)(c1c(O)cccc1)[C@@H]1C[C@]2(C)O[C@@H](CC)[C@@H](O2)C1,"[1.124376, -0.679089, -0.679089, -0.252321, 0.356295, -0.505418, -0.246749, -0.023629, -0.139298, -0.053687, -0.104069, -0.292055, 0.522377, -0.461448, -0.432869, 0.148718, -0.143376, -0.324223, 0.162413, -0.395957, -0.208599, 0.467291, 0.161969, 0.12109, 0.122652, 0.125986, 0.131007, 0.1174, 0.1174, 0.144792, 0.144792, 0.144792, 0.057103, 0.082602, 0.082602, 0.104124, 0.104124, 0.104124, 0.088705, 0.102571, 0.102571]"
Brc1cc2c3c(c1)NCCN3CCCC2,"[-0.172326, 0.112825, -0.253329, 0.055896, 0.023849, 0.166401, -0.276719, -0.437887, 0.00055, -0.057279, -0.211071, -0.018065, -0.149499, -0.117012, -0.157095, 0.120909, 0.142799, 0.32266, 0.07162, 0.07162, 0.076526, 0.076526, 0.070296, 0.070296, 0.078412, 0.078412, 0.070013, 0.070013, 0.08533, 0.08533]"
Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1,"[-0.387569, 0.308341, -0.324502, 0.038923, 0.343265, -0.221254, -0.098803, 0.579153, -0.616446, -0.409649, 0.238373, -0.218186, -0.149597, 0.07872, -0.365643, 0.113807, -0.367207, -0.273322, -0.567421, 0.131231, 0.131231, 0.131231, 0.189833, 0.14552, 0.14552, 0.358733, 0.11818, 0.109846, 0.11565, 0.11565, 0.11565, 0.118537, 0.118537, 0.118537, 0.135128]"
CCN(Cn1nnc2ccccc12)C(=O)OC(C)(C)C,"[-0.357617, 0.02803, -0.233246, 0.044237, 0.067936, -0.14666, -0.339121, 0.1255, -0.135502, -0.105282, -0.074007, -0.171001, 0.074392, 0.692563, -0.677369, -0.344583, 0.452839, -0.431598, -0.431598, -0.431598, 0.11475, 0.11475, 0.11475, 0.078055, 0.078055, 0.123686, 0.123686, 0.134306, 0.118202, 0.119269, 0.139877, 0.126033, 0.126033, 0.126033, 0.126033, 0.126033, 0.126033, 0.126033, 0.126033, 0.126033]"
O=C1OC[C@]23C1=CCC[C@H]2[C@@H](CC[C@@H]1COC(=O)C1)[C@H](C)C(=O)C3,"[-0.639092, 0.615183, -0.303667, -0.000775, 0.090576, -0.169318, -0.000978, -0.126148, -0.153561, -0.064726, -0.01493, -0.156639, -0.170232, 0.019476, 0.038043, -0.311762, 0.679806, -0.657314, -0.331456, -0.089181, -0.346723, 0.524896, -0.555396, -0.32846, 0.103074, 0.103074, 0.12012, 0.104511, 0.104511, 0.085645, 0.085645, 0.073773, 0.064451, 0.078451, 0.078451, 0.083598, 0.083598, 0.072088, 0.088081, 0.088081, 0.156638, 0.156638, 0.111841, 0.111792, 0.111792, 0.111792, 0.137368, 0.137368]"
O=C(OCc1ccccc1)NOCc1ccccc1,"[-0.653434, 0.71623, -0.31674, 0.034846, 0.061654, -0.142599, -0.093584, -0.106078, -0.092504, -0.150005, -0.346346, -0.184685, -0.000377, 0.060974, -0.149895, -0.091083, -0.10509, -0.095402, -0.145376, 0.093249, 0.087645, 0.113786, 0.109001, 0.108259, 0.106086, 0.113828, 0.360762, 0.081592, 0.074324, 0.115159, 0.105733, 0.106005, 0.110133, 0.113933]"
CC([NH3+])c1c(F)c(F)cc(Br)c1F,"[-0.401746, 0.239916, -0.473621, -0.167651, 0.15589, -0.115502, 0.183542, -0.126199, -0.217291, 0.001984, -0.073255, 0.209175, -0.12714, 0.136339, 0.136339, 0.136339, 0.111895, 0.398983, 0.398983, 0.398983, 0.194036]"
Brc1c(OC)c(OC)c(OC)cc1C=NNC(=N[O-])N,"[-0.117737, -0.053055, 0.126662, -0.240903, -0.125802, 0.034566, -0.217647, -0.141057, 0.185507, -0.213578, -0.129087, -0.263763, 0.048646, 0.013274, -0.169575, -0.342128, 0.403994, -0.474292, -0.747719, -0.747069, 0.112741, 0.100938, 0.094987, 0.100003, 0.114332, 0.102422, 0.101983, 0.104435, 0.10107, 0.144037, 0.111418, 0.301391, 0.344928, 0.336078]"
c1ccc(C[NH+]2CC3(C[NH2+]Cc4ccoc43)C2)cc1,"[-0.095006, -0.092974, -0.145623, 0.062085, -0.105257, 0.042488, -0.108323, 0.053146, -0.062497, -0.177068, -0.012522, -0.037791, -0.248864, 0.026449, -0.148077, 0.077283, -0.092883, -0.14921, -0.091804, 0.109603, 0.110983, 0.117465, 0.115362, 0.134818, 0.329596, 0.1606, 0.142975, 0.145264, 0.133154, 0.374899, 0.360287, 0.126439, 0.122347, 0.163053, 0.136113, 0.130201, 0.155401, 0.127395, 0.110493]"
O(c1c(OC)c(C(=N)Cc2ccc(OC)cc2)ccc1OC)C,"[-0.235069, 0.017457, 0.146653, -0.185603, -0.125497, -0.142756, 0.397262, -0.740067, -0.265764, 0.091766, -0.125719, -0.239555, 0.252256, -0.257912, -0.128303, -0.221585, -0.128262, -0.092366, -0.257203, 0.180736, -0.198861, -0.131742, -0.140139, 0.102721, 0.100123, 0.102554, 0.340173, 0.109056, 0.112654, 0.114777, 0.128194, 0.101419, 0.101808, 0.112314, 0.128404, 0.1008, 0.113058, 0.134636, 0.105821, 0.115463, 0.105849, 0.110492, 0.096096, 0.093859]"
C[C@H]1[C@H](C=Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2N1C,"[-0.390962, 0.148048, -0.057402, -0.020549, -0.25961, 0.451468, -0.549221, 0.25123, -0.172789, -0.05368, -0.108128, -0.078769, -0.152688, 0.578971, -0.675269, -0.402678, -0.017147, -0.130571, -0.153918, -0.094413, -0.21332, 0.135416, -0.188921, -0.215694, 0.124292, 0.120954, 0.116391, 0.048122, 0.091265, 0.102332, 0.154989, 0.124185, 0.119581, 0.1193, 0.114256, 0.385927, 0.111533, 0.103385, 0.106895, 0.116607, 0.109319, 0.111255, 0.090012]"
Cc1nc(SCC(O)CO)c2c(C)csc2n1,"[-0.441096, 0.500204, -0.459298, 0.231483, -0.051107, -0.21032, 0.234253, -0.629516, 0.043498, -0.611917, -0.123512, 0.14069, -0.366346, -0.241802, 0.051577, 0.199453, -0.518107, 0.144687, 0.144687, 0.144687, 0.113971, 0.113971, 0.042534, 0.421004, 0.065786, 0.065786, 0.444211, 0.124415, 0.124415, 0.124415, 0.177292]"
O=c1c2ccccc2nnn1CNc1ccc(Cl)cc1,"[-0.591491, 0.486585, -0.101533, -0.075509, -0.072658, -0.049186, -0.138117, 0.181786, -0.268899, -0.044997, -0.015897, 0.095304, -0.448041, 0.234749, -0.194334, -0.146921, 0.118233, -0.173617, -0.146921, -0.194334, 0.126745, 0.128735, 0.129571, 0.13998, 0.088621, 0.088621, 0.322424, 0.130541, 0.130011, 0.130011, 0.130541]"
Cc1nnc(Sc2ccc3ncccc3c2N)o1,"[-0.451116, 0.487173, -0.398811, -0.341977, 0.316124, -0.033948, -0.111778, -0.083366, -0.237346, 0.24156, -0.470053, 0.133258, -0.159829, -0.060485, -0.077335, 0.265148, -0.637366, -0.224247, 0.169176, 0.169176, 0.169176, 0.121932, 0.118636, 0.093122, 0.130562, 0.145804, 0.363405, 0.363405]"
CC1=CC2C(=O)C(c3ccccc31)N(C)c1ccccc12,"[-0.371822, 0.105171, -0.180048, -0.108488, 0.477653, -0.563186, -0.04874, 0.012506, -0.128736, -0.09519, -0.10069, -0.129765, 0.016093, -0.161144, -0.220648, 0.121763, -0.195441, -0.095948, -0.131916, -0.132236, -0.00605, 0.121353, 0.121353, 0.121353, 0.123166, 0.119044, 0.105914, 0.111064, 0.108896, 0.112347, 0.113843, 0.108969, 0.108969, 0.108969, 0.118862, 0.109246, 0.108896, 0.114621]"
Cc1nn(C)c(Nc2cccc(Cl)c2F)c1N,"[-0.364874, 0.147792, -0.539703, 0.15024, -0.243504, 0.116982, -0.375893, 0.138739, -0.192735, -0.08183, -0.179437, 0.043586, -0.110711, 0.119815, -0.131478, 0.030652, -0.695112, 0.124259, 0.124301, 0.127623, 0.128738, 0.113698, 0.129358, 0.347998, 0.134302, 0.119735, 0.13288, 0.340865, 0.343715]"
COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2F)o1,"[-0.130467, -0.231616, 0.566221, -0.580356, 0.079487, -0.135376, -0.130549, 0.020501, 1.119008, -0.59151, -0.59151, -0.284465, -0.203581, 0.043164, -0.139709, -0.105195, -0.061273, -0.22159, 0.228579, -0.146058, -0.126242, 0.117953, 0.117953, 0.117953, 0.189169, 0.182473, 0.124231, 0.124231, 0.124231, 0.132813, 0.116952, 0.12085, 0.153731]"
O=C(Nc1cnc2cc[nH]c2c1)Oc1ccccc1,"[-0.639088, 0.7469, -0.447988, 0.202884, -0.018079, -0.453659, 0.157444, -0.336564, 0.0244, -0.284109, 0.142811, -0.248077, -0.32893, 0.262011, -0.209977, -0.075859, -0.120207, -0.075859, -0.209977, 0.379606, 0.091904, 0.149681, 0.126469, 0.380405, 0.169756, 0.139661, 0.112601, 0.109576, 0.112601, 0.139661]"
Cc1nc(COCc2cnc3n2CC[NH2+]C3C)cs1,"[-0.397436, 0.281886, -0.481805, 0.186205, 0.008266, -0.304965, 0.010934, 0.064217, -0.083714, -0.510235, 0.223983, -0.068033, -0.049428, -0.031767, -0.208765, 0.116204, -0.381066, -0.261985, 0.042987, 0.145808, 0.145808, 0.145808, 0.085654, 0.085654, 0.090545, 0.090545, 0.13329, 0.108811, 0.108811, 0.132715, 0.132715, 0.365165, 0.365165, 0.130321, 0.128371, 0.128371, 0.128371, 0.192589]"
CCn1c(N)c(NC(=O)C(C2CC2)C2CC2)c(=O)n(CC)c1=O,"[-0.353476, 0.027265, -0.204489, 0.37619, -0.621389, -0.186505, -0.389027, 0.575526, -0.654701, -0.140723, -0.010939, -0.24514, -0.24514, -0.010939, -0.24514, -0.24514, 0.464052, -0.640583, -0.233299, 0.052503, -0.355571, 0.604912, -0.655136, 0.116805, 0.116805, 0.116805, 0.100898, 0.100898, 0.383257, 0.383257, 0.329031, 0.104105, 0.081418, 0.114188, 0.114188, 0.114188, 0.114188, 0.081418, 0.114188, 0.114188, 0.114188, 0.114188, 0.081171, 0.081171, 0.115449, 0.115449, 0.115449]"
CCN(CC)S(=O)(=O)c1ccc(=O)n(C2C=CCCC2)c1,"[-0.355831, 0.037575, -0.305051, 0.037575, -0.355831, 1.146131, -0.650319, -0.650319, -0.213287, 0.002012, -0.261608, 0.517924, -0.638484, -0.066231, 0.12453, -0.18246, -0.105427, -0.116927, -0.113532, -0.175069, 0.063501, 0.111734, 0.111734, 0.111734, 0.078471, 0.078471, 0.078471, 0.078471, 0.111734, 0.111734, 0.111734, 0.141852, 0.166673, 0.098406, 0.11293, 0.098231, 0.081686, 0.081686, 0.076104, 0.076104, 0.088522, 0.088522, 0.166124]"
CCc1oc(-c2c(OC)cc(C)c(Cl)c2C)cc1C(C)[NH3+],"[-0.319872, -0.158203, 0.188534, -0.196755, 0.200966, -0.157955, 0.240907, -0.217297, -0.129884, -0.304479, 0.138543, -0.368852, -0.009906, -0.124916, 0.101725, -0.36947, -0.291757, -0.125098, 0.247024, -0.402413, -0.484643, 0.105831, 0.105831, 0.105831, 0.104802, 0.104802, 0.106666, 0.106666, 0.106666, 0.133763, 0.123461, 0.123461, 0.123461, 0.121909, 0.121909, 0.121909, 0.161507, 0.091666, 0.12902, 0.12902, 0.12902, 0.395533, 0.395533, 0.395533]"
COc1nc(OC)c(OC)c(C#N)c1I,"[-0.111927, -0.238687, 0.387549, -0.445128, 0.327475, -0.184686, -0.133988, 0.088724, -0.188438, -0.13824, -0.027687, 0.329884, -0.475085, -0.157383, -0.025178, 0.113391, 0.106718, 0.106051, 0.111903, 0.119624, 0.111849, 0.102501, 0.111144, 0.109615]"
O=C(OCC)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1oc(C)cc(=O)c1,"[-0.627484, 0.609584, -0.285002, 0.123811, -0.369914, -0.278045, 0.327104, -0.417162, -0.337041, 0.334178, -0.417162, -0.28341, 0.599142, -0.634303, -0.232112, -0.128038, -0.040025, 0.299629, -0.192527, 0.394079, -0.434728, -0.396177, 0.521936, -0.68989, -0.374251, 0.069781, 0.069781, 0.117834, 0.117834, 0.117834, 0.142417, 0.142417, 0.142417, 0.358039, 0.142417, 0.142417, 0.142417, 0.10768, 0.10768, 0.10768, 0.089525, 0.153382, 0.153382, 0.153382, 0.178231, 0.171262]"
O1[C@@]2(O)/C(=C(/CO)C)C[C@]13[C@H](C(C)=C2)CC[C@@H]3C,"[-0.431138, 0.506682, -0.648338, -0.133714, 0.080628, 0.101198, -0.611678, -0.356681, -0.255419, 0.259235, -0.105006, 0.164996, -0.377816, -0.359751, -0.141025, -0.147966, 0.010576, -0.351332, 0.455929, 0.051229, 0.05739, 0.430469, 0.106234, 0.112501, 0.113805, 0.103929, 0.104412, 0.085415, 0.121929, 0.120953, 0.120859, 0.144149, 0.070639, 0.07565, 0.07555, 0.070282, 0.063925, 0.106053, 0.103103, 0.102146]"
COc1cccc(OC)c1COC(=O)C1CCOC1,"[-0.139063, -0.207073, 0.238547, -0.280752, -0.035019, -0.279553, 0.241216, -0.225081, -0.125616, -0.183901, 0.073383, -0.298946, 0.630087, -0.609909, -0.1423, -0.171791, 0.081145, -0.367711, 0.063634, 0.111592, 0.106295, 0.107693, 0.128668, 0.11533, 0.126587, 0.102987, 0.100037, 0.111585, 0.089894, 0.077778, 0.124019, 0.089392, 0.100251, 0.047577, 0.071926, 0.052781, 0.074312]"
CCC(C)C([NH3+])COCc1c(F)cccc1Cl,"[-0.322871, -0.110332, 0.00713, -0.371522, 0.124947, -0.470327, -0.016904, -0.282332, 0.052714, -0.117301, 0.266378, -0.154003, -0.240987, -0.038875, -0.192288, 0.129611, -0.099276, 0.100242, 0.100242, 0.100242, 0.072464, 0.072464, 0.070394, 0.112801, 0.112801, 0.112801, 0.071886, 0.39801, 0.39801, 0.39801, 0.075007, 0.075007, 0.075892, 0.075892, 0.151118, 0.125028, 0.137933]"
OC(c1ccccc1)C(F)(F)C(F)(F)n1ccnc1,"[-0.596491, 0.085238, 0.030615, -0.135807, -0.091836, -0.098091, -0.091836, -0.135807, 0.328968, -0.184251, -0.184251, 0.515461, -0.19252, -0.19252, -0.1521, -0.087328, -0.017324, -0.486993, 0.142051, 0.451432, 0.082204, 0.115298, 0.110626, 0.108729, 0.110626, 0.115298, 0.16438, 0.133746, 0.152484]"
CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N,"[-0.490839, 0.702767, -0.668854, -0.432627, 0.388283, -0.423331, 0.309603, -0.245285, 0.145799, -0.366892, -0.368198, -0.262876, 0.087849, 0.145667, -0.198458, -0.200015, 0.055996, -0.140642, -0.166741, 0.345509, -0.53392, 0.159014, 0.159014, 0.159014, 0.348557, 0.102834, 0.102834, 0.045874, 0.10415, 0.10415, 0.10415, 0.10415, 0.10415, 0.10415, 0.14831, 0.172093, 0.155846, 0.138914]"
CN(CCC[NH3+])c1ccc(Br)s1,"[-0.215521, -0.068272, -0.029047, -0.194762, 0.053967, -0.446047, 0.127603, -0.300403, -0.144466, -0.039922, -0.09324, -0.016073, 0.126737, 0.100316, 0.113488, 0.075868, 0.093709, 0.091054, 0.098598, 0.095123, 0.096449, 0.394296, 0.407894, 0.392032, 0.137396, 0.143221]"
CC1(C)CC(=O)C(CC(=O)c2ccc(F)cc2)=C(O)C1,"[-0.389802, 0.257571, -0.389802, -0.319174, 0.483844, -0.630638, -0.222085, -0.261464, 0.500284, -0.560222, -0.08425, -0.062988, -0.231179, 0.319918, -0.164631, -0.231179, -0.062988, 0.377679, -0.488742, -0.306925, 0.112322, 0.112322, 0.112322, 0.112322, 0.112322, 0.112322, 0.120459, 0.120459, 0.128794, 0.128794, 0.125583, 0.157088, 0.157088, 0.125583, 0.46806, 0.130467, 0.130467]"
COC(=O)c1cc(Br)c(NC(=O)Cc2ccon2)s1,"[-0.127869, -0.230901, 0.608509, -0.608204, -0.143494, -0.123963, 0.005183, -0.048091, 0.117247, -0.417173, 0.62821, -0.633514, -0.338041, 0.279721, -0.293611, 0.066334, -0.045983, -0.358704, 0.11038, 0.114817, 0.114817, 0.114817, 0.168695, 0.388794, 0.156901, 0.156901, 0.176071, 0.162151]"
FCc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C2)c1,"[-0.22123, 0.107823, -0.211048, 0.58446, -0.644631, -0.474266, 0.67948, -0.659595, -0.201915, 0.304169, -0.356151, 0.106949, -0.012941, -0.289382, 0.716494, -0.616058, -0.515283, 0.175115, -0.338196, 0.712279, -0.580204, -0.51156, -0.297471, 0.096332, 0.077147, 0.077147, 0.416213, 0.062201, 0.07878, 0.106223, 0.106223, 0.169782, 0.169782, 0.169782, 0.083488, 0.168389, 0.168389, 0.168389, 0.146203, 0.146203, 0.132492]"
Cc1nn(-c2ccccn2)c2c1C(=O)C(C)(C)CC2,"[-0.389431, 0.296529, -0.455673, 0.069104, 0.310523, -0.20911, -0.008725, -0.144533, 0.124343, -0.454555, 0.178071, -0.267547, 0.46073, -0.563163, 0.112215, -0.376837, -0.376837, -0.15913, -0.202007, 0.137735, 0.137735, 0.137735, 0.159023, 0.131821, 0.131337, 0.106433, 0.115518, 0.115518, 0.115518, 0.115518, 0.115518, 0.115518, 0.092081, 0.092081, 0.118471, 0.118471]"
FC(F)(F)[C@@](OCc1ccccc1)(NC(=O)C)C(=O)OCC,"[-0.228575, 0.677345, -0.228575, -0.228575, 0.127938, -0.301866, 0.025301, 0.048962, -0.145505, -0.090407, -0.105786, -0.090407, -0.145505, -0.472622, 0.683697, -0.611956, -0.497931, 0.560219, -0.554218, -0.278598, 0.128733, -0.370491, 0.091824, 0.091824, 0.115648, 0.108962, 0.107431, 0.108962, 0.115648, 0.324883, 0.168777, 0.168777, 0.168777, 0.080268, 0.080268, 0.122256, 0.122256, 0.122256]"
s1c(NC(=[NH+]CCCC)C)nnc1-c1c(C)cccc1,"[0.057656, 0.290023, -0.390794, 0.548288, -0.306923, 0.014116, -0.153636, -0.072073, -0.326444, -0.498021, -0.29495, -0.266753, 0.17022, -0.047576, 0.14332, -0.382496, -0.159042, -0.073973, -0.106223, -0.114873, 0.403578, 0.369721, 0.086317, 0.093513, 0.08621, 0.085205, 0.067438, 0.06729, 0.099298, 0.099448, 0.099281, 0.178034, 0.18928, 0.202773, 0.130542, 0.122652, 0.123429, 0.119072, 0.109447, 0.116483, 0.121142]"
CCOCC1(C[NH+]2C[NH2+]C(c3ccccc3)C2c2ncc[nH]2)CCC1,"[-0.365639, 0.10927, -0.271092, 0.000306, 0.1128, -0.1191, -0.029084, 0.054704, -0.237068, 0.065606, 0.036091, -0.142235, -0.085709, -0.097352, -0.085709, -0.142235, -0.008161, 0.242319, -0.442909, -0.050766, -0.059224, -0.242584, -0.205704, -0.131455, -0.205704, 0.112037, 0.112037, 0.112037, 0.043514, 0.043514, 0.062053, 0.062053, 0.130328, 0.130328, 0.314161, 0.169797, 0.169797, 0.37285, 0.37285, 0.154368, 0.124773, 0.108992, 0.108998, 0.108992, 0.124773, 0.181949, 0.129664, 0.141887, 0.379062, 0.092511, 0.092511, 0.07989, 0.07989, 0.092511, 0.092511]"
COc1ncc(C)cc1NCc1cn(C)nc1-c1ccncc1,"[-0.118689, -0.230736, 0.313644, -0.47973, 0.008156, 0.1099, -0.367495, -0.206766, 0.088651, -0.429841, 0.0081, -0.073212, -0.142215, 0.248636, -0.256423, -0.459038, 0.097256, 0.107227, -0.180204, 0.120562, -0.434921, 0.117122, -0.17615, 0.090997, 0.112232, 0.097558, 0.090136, 0.119587, 0.12082, 0.114475, 0.132398, 0.279708, 0.091671, 0.081744, 0.169536, 0.127851, 0.135568, 0.126595, 0.135465, 0.091363, 0.091904, 0.126558]"
Cc1cc(C)c2c(c1)OCCCC2n1ncc(C#N)c1N,"[-0.373229, 0.184926, -0.253944, 0.138478, -0.367074, -0.136855, 0.216772, -0.292703, -0.329447, 0.071725, -0.163698, -0.187232, 0.10431, 0.017443, -0.321841, -0.014607, -0.230031, 0.380905, -0.607012, 0.345317, -0.645, 0.118968, 0.118968, 0.118968, 0.119995, 0.116203, 0.116203, 0.116203, 0.139868, 0.071686, 0.071686, 0.092703, 0.092703, 0.094718, 0.094718, 0.072867, 0.15722, 0.37456, 0.37456]"
O=S(=O)(NC1CC1c1ccc(F)cc1)N1CCc2ccccc2C1,"[-0.652845, 1.274419, -0.652845, -0.550233, 0.12605, -0.296999, -0.081097, 0.07113, -0.117381, -0.235288, 0.290564, -0.174741, -0.235288, -0.117381, -0.314036, -0.010453, -0.177821, 0.062455, -0.154244, -0.105945, -0.109227, -0.145795, 0.03364, -0.042152, 0.368906, 0.075032, 0.12823, 0.12823, 0.111479, 0.118977, 0.145956, 0.145956, 0.118977, 0.079725, 0.079725, 0.101635, 0.101635, 0.109447, 0.106345, 0.109212, 0.113263, 0.08639, 0.08639]"
Cn1c(C(=O)[O-])cnc1-c1conc1C(F)(F)F,"[-0.233207, 0.051587, -0.068471, 0.673344, -0.785939, -0.826937, -0.034646, -0.461883, 0.241436, -0.082367, 0.033333, 0.004239, -0.223343, -0.019824, 0.775302, -0.251754, -0.243081, -0.242827, 0.128411, 0.122001, 0.137171, 0.13099, 0.176465]"
O1O[C@@]23[C@@H](C[C@@H](C)[C@]1(C)O[C@@H]2OC)CCC[C@H]3CCO,"[-0.240302, -0.188166, 0.12331, -0.037779, -0.182057, -0.044025, -0.356555, 0.446453, -0.454917, -0.410421, 0.289748, -0.239186, -0.12937, -0.155612, -0.121398, -0.154526, -0.026765, -0.216865, 0.14149, -0.655131, 0.070457, 0.08291, 0.08291, 0.081598, 0.107836, 0.107836, 0.107836, 0.143931, 0.143931, 0.143931, 0.032754, 0.09593, 0.09593, 0.09593, 0.073904, 0.073904, 0.068408, 0.068408, 0.075971, 0.075971, 0.072743, 0.082962, 0.082962, 0.053609, 0.053609, 0.435899]"
N#CCn1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.487314, 0.346605, -0.108266, 0.033043, -0.163143, -0.252321, -0.119963, 0.398505, -0.541987, 0.327644, 0.007136, -0.10124, -0.097393, -0.080096, -0.095211, -0.107048, -0.342059, -0.083257, 0.333527, -0.622673, 0.199446, 0.199446, 0.109894, 0.117175, 0.112472, 0.117175, 0.109894, 0.395004, 0.395004]"
Cn1c(CCC[NH3+])cc(=O)n2nc(C3CCCO3)cc12,"[-0.233649, -0.020125, 0.269288, -0.202231, -0.151647, 0.050817, -0.452019, -0.429757, 0.54326, -0.66819, 0.012279, -0.447923, 0.184065, 0.171977, -0.179414, -0.151509, 0.079749, -0.36506, -0.386688, 0.237489, 0.140144, 0.140144, 0.140144, 0.121839, 0.121839, 0.098113, 0.098113, 0.094457, 0.094457, 0.401216, 0.401216, 0.401216, 0.165636, 0.068659, 0.092861, 0.092861, 0.086968, 0.086968, 0.057882, 0.057882, 0.176676]"
CC(=O)C1CCC2C3CCC(=O)C(C)C3CCC12C,"[-0.483834, 0.574298, -0.584812, -0.164727, -0.140218, -0.150441, -0.043881, -0.043591, -0.139997, -0.256612, 0.527284, -0.60846, -0.081271, -0.348202, -0.01223, -0.145944, -0.186242, 0.16163, -0.397545, 0.153504, 0.153504, 0.153504, 0.094685, 0.076168, 0.076168, 0.074982, 0.074982, 0.062215, 0.060197, 0.084017, 0.084017, 0.11883, 0.11883, 0.080671, 0.117711, 0.117711, 0.117711, 0.055628, 0.075644, 0.075644, 0.077449, 0.077449, 0.114525, 0.114525, 0.114525]"
c1cc2c3c(c1)C(n1nnc4ccccc14)CCN3COC2,"[-0.124124, -0.136253, -0.037283, 0.106081, -0.052839, -0.13536, 0.079905, 0.070906, -0.139345, -0.354608, 0.127152, -0.137381, -0.107163, -0.076927, -0.169232, 0.070252, -0.198714, -0.010188, -0.236289, 0.14013, -0.350777, 0.047286, 0.107146, 0.118373, 0.10742, 0.108242, 0.133664, 0.117562, 0.118997, 0.142211, 0.101539, 0.101539, 0.080671, 0.080671, 0.073909, 0.073909, 0.079459, 0.079459]"
S(=O)(=O)(c1ccccc1)c1nonc1OCCC[NH+](C)C,"[1.099958, -0.598688, -0.602826, -0.126645, -0.073182, -0.083199, -0.048051, -0.084945, -0.074444, -0.10376, -0.153056, 0.102933, -0.309233, 0.34557, -0.2052, 0.074808, -0.202364, -0.038206, 0.074851, -0.246247, -0.246569, 0.134386, 0.129211, 0.124613, 0.129211, 0.134386, 0.098153, 0.098153, 0.104322, 0.104322, 0.119009, 0.119009, 0.340351, 0.143895, 0.143895, 0.143895, 0.143895, 0.143895, 0.143895]"
Cc1nc2c(N3CC[NH2+]CC3)cc(C(F)(F)F)cn2c1C,"[-0.37646, 0.178184, -0.540493, 0.20877, 0.113959, -0.149894, -0.056799, -0.024826, -0.194486, -0.024826, -0.056799, -0.236579, -0.17544, 0.773655, -0.253991, -0.253991, -0.253991, -0.041137, 0.014014, 0.066932, -0.373591, 0.128693, 0.128693, 0.128693, 0.092083, 0.092083, 0.11868, 0.11868, 0.373872, 0.373872, 0.11868, 0.11868, 0.092083, 0.092083, 0.143208, 0.138571, 0.133044, 0.133044, 0.133044]"
Cn1ncc2nc(-c3ccc(Br)cc3)[nH]c(=O)c12,"[-0.262812, 0.244016, -0.33769, -0.088048, 0.164305, -0.489159, 0.386979, -0.019938, -0.091687, -0.138801, 0.125138, -0.136943, -0.138801, -0.091687, -0.404743, 0.560813, -0.651197, -0.126288, 0.136403, 0.136403, 0.136403, 0.158419, 0.131577, 0.139311, 0.139311, 0.131577, 0.387138]"
CC1CN(C(=O)C2CC3(CC[NH2+]CC3)Oc3ccccc32)CC(C)O1,"[-0.40371, 0.240086, -0.112228, -0.136911, 0.507549, -0.674438, -0.11207, -0.246802, 0.309788, -0.260019, 0.014931, -0.214138, 0.008072, -0.249194, -0.314875, 0.224966, -0.214437, -0.076212, -0.132404, -0.126346, -0.043656, -0.099818, 0.236993, -0.404275, -0.39138, 0.124113, 0.124113, 0.124113, 0.039762, 0.10284, 0.10284, 0.102442, 0.109018, 0.109018, 0.119908, 0.119908, 0.103823, 0.103823, 0.382364, 0.382364, 0.103823, 0.103823, 0.119908, 0.119908, 0.130887, 0.10647, 0.109211, 0.108271, 0.10284, 0.10284, 0.039762, 0.124113, 0.124113, 0.124113]"
N1=C(C)c2c3c(ccc2)C2(CN3c3c1cccc3)CC[NH+](C)CC2,"[-0.488185, 0.35107, -0.420176, -0.082031, 0.116972, -0.031362, -0.113236, -0.114054, -0.106704, 0.109535, -0.094437, -0.196634, 0.107238, 0.13574, -0.158122, -0.119227, -0.088342, -0.190285, -0.208715, -0.035233, 0.031848, -0.246562, -0.029965, -0.206924, 0.13865, 0.131011, 0.144244, 0.124472, 0.110494, 0.114234, 0.112848, 0.084007, 0.114218, 0.110119, 0.110139, 0.125644, 0.111972, 0.094378, 0.124586, 0.115323, 0.342728, 0.146088, 0.138611, 0.14158, 0.121917, 0.105669, 0.104967, 0.109892]"
CC(C)(C)c1cnnn1Cc1ccc(C(=O)[O-])cc1,"[-0.388555, 0.231231, -0.388555, -0.388555, 0.061699, -0.112034, -0.332715, -0.209263, 0.139074, -0.103632, 0.091431, -0.143857, -0.088039, -0.067071, 0.691361, -0.828097, -0.827109, -0.088039, -0.143857, 0.117788, 0.117788, 0.117788, 0.117788, 0.117788, 0.117788, 0.117788, 0.117788, 0.117788, 0.160193, 0.11947, 0.11947, 0.109183, 0.108494, 0.108494, 0.109183]"
Cc1cccc2c1CC(C)(C)N=C2Nc1nccs1,"[-0.374831, 0.11019, -0.146229, -0.099857, -0.132141, -0.067499, 0.047484, -0.252406, 0.33672, -0.405782, -0.405782, -0.312209, 0.32944, -0.360124, 0.341343, -0.55999, 0.018725, -0.347836, 0.006486, 0.122974, 0.122974, 0.122974, 0.113302, 0.111836, 0.132039, 0.106439, 0.106439, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735, 0.380889, 0.094975, 0.147043]"
O=C([O-])c1occc1Cn1cnc2sccc2c1=O,"[-0.824364, 0.658534, -0.784131, -0.002052, -0.165204, 0.060363, -0.261629, 0.012529, -0.049349, -0.093955, 0.220818, -0.458769, 0.177109, 0.080995, -0.165498, -0.112091, -0.153413, 0.507031, -0.632155, 0.141106, 0.160425, 0.113489, 0.113489, 0.139458, 0.177785, 0.139478]"
COc1ccc(C2[NH2+]CCN=C2NC(C)(C)C)cc1,"[-0.131117, -0.244811, 0.274079, -0.22779, -0.102362, -0.000993, 0.004732, -0.198612, -0.037163, -0.007616, -0.470845, 0.3458, -0.460586, 0.403719, -0.412198, -0.412198, -0.412198, -0.102362, -0.22779, 0.107988, 0.107988, 0.107988, 0.134275, 0.117608, 0.139426, 0.369885, 0.369885, 0.109424, 0.109424, 0.083216, 0.083216, 0.307164, 0.113438, 0.113438, 0.113438, 0.113438, 0.113438, 0.113438, 0.113438, 0.113438, 0.113438, 0.117608, 0.134275]"
OCc1sc2ccccc2c1C[NH+]1CCCCC1,"[-0.578867, 0.101793, -0.032249, -0.003683, 0.01612, -0.13216, -0.095598, -0.104165, -0.137309, 0.007601, -0.048724, -0.085545, -0.006399, -0.042107, -0.153419, -0.128606, -0.153419, -0.042107, 0.436542, 0.079247, 0.079247, 0.127222, 0.114376, 0.112476, 0.122534, 0.125555, 0.125555, 0.285695, 0.115833, 0.115833, 0.097008, 0.097008, 0.079515, 0.079515, 0.097008, 0.097008, 0.115833, 0.115833]"
Fc1cc([C@H]2c3c(=O)[nH]c4c(cccc4)c3OC(=O)C2)ccc1,"[-0.173782, 0.310637, -0.295703, 0.117618, 0.026082, -0.222578, 0.546618, -0.673056, -0.381137, 0.230844, -0.098345, -0.102749, -0.122241, -0.057668, -0.204904, 0.245166, -0.255079, 0.687189, -0.574, -0.333502, -0.179362, -0.052865, -0.24873, 0.151108, 0.094039, 0.372106, 0.119599, 0.116438, 0.112735, 0.144512, 0.166153, 0.166153, 0.113966, 0.111921, 0.14282]"
CC(=O)OC1CCCOC1OC1OCCCC1OC(C)=O,"[-0.513653, 0.72942, -0.637265, -0.31227, 0.116223, -0.183132, -0.163746, 0.076604, -0.36215, 0.294909, -0.387209, 0.294909, -0.36215, 0.076604, -0.163746, -0.183132, 0.116223, -0.31227, 0.72942, -0.513653, -0.637265, 0.169026, 0.169026, 0.169026, 0.079089, 0.098816, 0.098816, 0.090615, 0.090615, 0.066656, 0.066656, 0.05032, 0.05032, 0.066656, 0.066656, 0.090615, 0.090615, 0.098816, 0.098816, 0.079089, 0.169026, 0.169026, 0.169026]"
CC(=O)C1NC(C)=C(C(=O)N(C)Cc2cnc3ccccn23)C1C,"[-0.494072, 0.54601, -0.577903, 0.024932, -0.428384, 0.292501, -0.395556, -0.309354, 0.506277, -0.668273, -0.11452, -0.223283, -0.076478, 0.043811, -0.022432, -0.599616, 0.296128, -0.199127, -0.067904, -0.161917, -0.008223, 0.00967, 0.059463, -0.373983, 0.160603, 0.160603, 0.160603, 0.087519, 0.338392, 0.135322, 0.135322, 0.135322, 0.109282, 0.109282, 0.109282, 0.108783, 0.108783, 0.130525, 0.146458, 0.12433, 0.136578, 0.138089, 0.05809, 0.116355, 0.116355, 0.116355]"
CC(NC(=O)c1cccc(OCC(F)F)n1)(C(N)=O)c1ccccc1,"[-0.404858, 0.164438, -0.426171, 0.531756, -0.637395, 0.136078, -0.195015, -0.002838, -0.25147, 0.439507, -0.263586, -0.065385, 0.422604, -0.233805, -0.233805, -0.470278, 0.586688, -0.672003, -0.664472, 0.025967, -0.138923, -0.091361, -0.105722, -0.091361, -0.138923, 0.134307, 0.134307, 0.134307, 0.326524, 0.139607, 0.128011, 0.158161, 0.112292, 0.112292, 0.069373, 0.389021, 0.389021, 0.11441, 0.10849, 0.10731, 0.10849, 0.11441]"
O=C1c2c3c(ccc2)O[C@@H](CCCCO)N=C3c2c(O)cccc21,"[-0.553586, 0.436364, -0.042393, -0.124399, 0.267368, -0.191564, -0.056297, -0.126611, -0.30816, 0.326008, -0.216273, -0.111535, -0.177103, 0.13531, -0.67268, -0.445698, 0.264086, -0.124399, 0.334358, -0.530953, -0.219506, -0.05039, -0.12539, -0.042393, 0.147338, 0.122538, 0.113925, 0.059538, 0.09932, 0.09932, 0.073156, 0.073156, 0.08235, 0.08235, 0.050757, 0.050757, 0.445545, 0.461923, 0.156662, 0.123274, 0.113925]"
COC(=O)C[NH+](C)C1CC[NH+](Cc2ncc(C)c(OC)c2C)CC1,"[-0.13389, -0.240267, 0.624712, -0.568959, -0.229931, 0.017399, -0.265835, 0.123579, -0.23073, -0.036194, -0.008331, -0.118116, 0.171925, -0.410102, 0.04097, 0.026386, -0.364614, 0.167664, -0.262807, -0.126467, -0.009847, -0.359209, -0.018346, -0.222065, 0.125772, 0.113883, 0.115575, 0.191157, 0.186629, 0.325855, 0.167044, 0.139632, 0.156059, 0.121992, 0.125365, 0.144381, 0.12441, 0.12043, 0.324558, 0.12563, 0.143465, 0.102278, 0.130053, 0.124073, 0.128452, 0.099989, 0.100199, 0.114665, 0.123846, 0.13259, 0.134523, 0.119217, 0.111662, 0.129555, 0.130139]"
O=C1NC(C2CCOC2)Nc2ccc(Cl)cc21,"[-0.707619, 0.58201, -0.464838, 0.275693, -0.084066, -0.194397, 0.076856, -0.371939, 0.043908, -0.444123, 0.250072, -0.18783, -0.117283, 0.115442, -0.156826, -0.140095, -0.165558, 0.365182, 0.025809, 0.088773, 0.10483, 0.10483, 0.060097, 0.060097, 0.068743, 0.068743, 0.336636, 0.142004, 0.134974, 0.129875]"
O=S(=O)(Nc1ccon1)c1c(F)cc(F)cc1F,"[-0.613221, 1.268456, -0.613221, -0.538667, 0.403889, -0.330131, 0.083319, -0.054578, -0.435568, -0.386958, 0.382667, -0.128829, -0.379513, 0.401612, -0.140698, -0.379513, 0.382667, -0.128829, 0.403935, 0.197555, 0.160878, 0.222374, 0.222374]"
Cc1cnc2sc(C(=O)[O-])c(COc3ccccc3)n12,"[-0.388972, 0.170064, -0.099892, -0.548088, 0.229022, 0.068407, -0.204475, 0.73212, -0.79731, -0.787047, 0.126456, 0.015416, -0.273862, 0.260833, -0.232099, -0.069579, -0.145858, -0.069579, -0.232099, -0.082283, 0.132155, 0.132155, 0.132155, 0.137207, 0.101896, 0.101896, 0.134372, 0.10813, 0.106358, 0.10813, 0.134372]"
[O-]C(=O)C1(N2OCC(NC(=O)C)C2=O)OC(=O)CC1,"[-0.753286, 0.639728, -0.77873, 0.253696, -0.091151, -0.210986, -0.01433, 0.011469, -0.431628, 0.675961, -0.728429, -0.496294, 0.487229, -0.533787, -0.357354, 0.687693, -0.625098, -0.290252, -0.21288, 0.094, 0.116091, 0.138742, 0.357352, 0.15573, 0.169934, 0.17226, 0.153519, 0.163456, 0.122893, 0.12445]"
OC1C(CCC)C[NH+](Cc2c3c([nH]c2)C([NH3+])NC=[NH+]3)C1,"[-0.609892, 0.224032, -0.061425, -0.164401, -0.083073, -0.326949, -0.068955, 0.016281, -0.073393, -0.105477, 0.057124, -0.023326, -0.206591, -0.043515, 0.274964, -0.51302, -0.323841, 0.277435, -0.255978, -0.111845, 0.407496, 0.051437, 0.077533, 0.082061, 0.076374, 0.071226, 0.072077, 0.100536, 0.099443, 0.101887, 0.12462, 0.120973, 0.314486, 0.141743, 0.145759, 0.375116, 0.16173, 0.135773, 0.413317, 0.405848, 0.404049, 0.409005, 0.18977, 0.378804, 0.118753, 0.142027]"
CC(C)CC(C#N)(c1ccccc1)[NH+]1CC[NH2+]CC1,"[-0.368012, 0.142852, -0.368012, -0.265715, 0.162484, 0.265256, -0.397758, 0.004738, -0.129412, -0.078166, -0.083932, -0.078166, -0.129412, -0.071371, -0.083044, -0.034092, -0.193377, -0.034092, -0.083044, 0.107239, 0.107239, 0.107239, 0.045933, 0.107239, 0.107239, 0.107239, 0.13268, 0.13268, 0.132415, 0.116571, 0.115634, 0.116571, 0.132415, 0.331496, 0.148297, 0.148297, 0.14209, 0.14209, 0.380452, 0.380452, 0.14209, 0.14209, 0.148297, 0.148297]"
CC1(C)Oc2ccc3ccc(=O)oc3c2C([NH+]2CCCCC2)C1O,"[-0.428781, 0.32317, -0.428781, -0.287662, 0.273469, -0.215703, -0.069553, -0.049376, 0.012231, -0.306519, 0.634413, -0.639918, -0.247487, 0.238701, -0.204276, 0.044529, -0.039892, -0.045988, -0.145243, -0.127697, -0.145243, -0.045988, 0.10761, -0.582013, 0.133521, 0.133521, 0.133521, 0.133521, 0.133521, 0.133521, 0.148412, 0.137252, 0.148644, 0.171901, 0.129137, 0.290358, 0.120719, 0.120719, 0.09322, 0.09322, 0.082711, 0.082711, 0.09322, 0.09322, 0.120719, 0.120719, 0.087633, 0.440353]"
[NH3+]C(CO)c1c(O)c(Br)cc(F)c1F,"[-0.476902, 0.16157, 0.060656, -0.612819, -0.183791, 0.255121, -0.486921, -0.021772, -0.077518, -0.218902, 0.167867, -0.133249, 0.150368, -0.118931, 0.403237, 0.403237, 0.403237, 0.106328, 0.072884, 0.072884, 0.446324, 0.441981, 0.185111]"
Cn1c(C[NH3+])cc(=O)n2nc(-c3ccncc3)cc12,"[-0.2368, -0.035904, 0.235918, -0.045719, -0.418069, -0.433549, 0.551321, -0.647509, 0.01396, -0.391042, 0.1886, 0.098414, -0.168478, 0.111009, -0.431075, 0.111009, -0.168478, -0.362707, 0.23811, 0.14482, 0.14482, 0.14482, 0.159715, 0.159715, 0.40242, 0.40242, 0.40242, 0.187591, 0.131457, 0.095799, 0.095799, 0.131457, 0.187732]"
Nc1nnc(C2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1,"[-0.699163, 0.618563, -0.536187, -0.373487, 0.35722, -0.050837, -0.28957, 0.562023, -0.637709, -0.168337, 0.187708, -0.162427, -0.177935, 0.248051, -0.409098, 0.964727, -0.26275, -0.26275, -0.26275, -0.177935, -0.162427, -0.04454, -0.271866, 0.417078, 0.417078, 0.126586, 0.143434, 0.143434, 0.132907, 0.149809, 0.149809, 0.132907, 0.099215, 0.099215]"
CC(=O)C1C2C3COC(O3)C(=O)C2C2C=Cc3ccccc3N12,"[-0.485672, 0.540358, -0.552066, -0.041371, -0.081045, 0.14246, -0.013936, -0.342646, 0.230997, -0.347965, 0.422259, -0.482973, -0.183978, 0.133851, -0.149472, -0.144926, 0.00848, -0.134504, -0.143656, -0.081134, -0.212844, 0.154953, -0.210834, 0.163434, 0.163434, 0.163434, 0.101723, 0.099494, 0.105132, 0.103516, 0.103516, 0.099946, 0.138753, 0.059533, 0.114028, 0.121879, 0.113405, 0.103847, 0.108444, 0.112146]"
CC(C)(NC(=O)CC1(Sc2ccccc2)CCC1)C(N)=O,"[-0.416938, 0.245011, -0.416938, -0.460659, 0.619553, -0.658265, -0.327032, 0.199846, -0.26971, 0.089824, -0.128075, -0.090147, -0.091537, -0.090147, -0.128075, -0.199284, -0.125135, -0.199284, 0.593436, -0.686575, -0.682111, 0.132622, 0.132622, 0.132622, 0.132622, 0.132622, 0.132622, 0.301482, 0.135346, 0.135346, 0.113139, 0.112359, 0.109725, 0.112359, 0.113139, 0.088058, 0.088058, 0.074708, 0.074708, 0.088058, 0.088058, 0.395985, 0.395985]"
O=C1O[C@@]2(C=C(OC)C(=O)[C@H]3[C@@H](O)c4c(cccc4)C[C@@H]23)CC1,"[-0.648809, 0.681843, -0.330755, 0.285936, -0.26203, 0.133215, -0.211157, -0.130857, 0.409989, -0.427243, -0.193276, 0.220151, -0.630503, -0.035494, 0.073108, -0.152569, -0.103513, -0.111228, -0.127336, -0.196217, -0.071552, -0.193642, -0.286993, 0.160755, 0.107186, 0.097213, 0.102537, 0.121949, 0.0669, 0.392785, 0.113244, 0.106185, 0.107397, 0.103904, 0.103315, 0.09131, 0.097543, 0.11123, 0.115353, 0.156111, 0.154015]"
CC1[NH2+]C(Cc2ccccc2)COC1c1ccco1,"[-0.39401, 0.13969, -0.243993, 0.115145, -0.235121, 0.106848, -0.160096, -0.094734, -0.111198, -0.094734, -0.160096, -0.004034, -0.341764, 0.065885, 0.146357, -0.232485, -0.203953, 0.025779, -0.15971, 0.132243, 0.132243, 0.132243, 0.101617, 0.36498, 0.36498, 0.10111, 0.111959, 0.111959, 0.114238, 0.106865, 0.10638, 0.106865, 0.114238, 0.095705, 0.095705, 0.097547, 0.165124, 0.15061, 0.129613]"
COC(=O)c1cc(Br)c2c(c1)nnn2C,"[-0.133682, -0.228733, 0.601118, -0.608865, -0.059087, -0.134474, 0.050607, -0.070882, 0.030965, 0.13762, -0.115321, -0.311664, -0.131725, 0.180474, -0.268733, 0.115702, 0.115702, 0.115702, 0.143459, 0.148992, 0.140941, 0.140941, 0.140941]"
O=C1N(C)c2c(O)ccc(CC[NH+](CCC)CCC)c2C1,"[-0.677106, 0.550769, -0.070197, -0.204705, -0.003201, 0.245274, -0.534611, -0.245602, -0.151878, 0.042449, -0.192089, -0.0418, -0.01795, -0.046903, -0.106699, -0.320554, -0.04062, -0.105188, -0.320142, -0.012633, -0.312944, 0.115611, 0.114913, 0.115925, 0.468265, 0.14296, 0.119132, 0.10933, 0.100207, 0.106164, 0.114259, 0.326032, 0.107498, 0.112092, 0.080111, 0.090103, 0.107888, 0.105699, 0.105688, 0.105627, 0.110928, 0.084761, 0.083129, 0.10514, 0.104273, 0.109383, 0.16208, 0.159132]"
COc1cccc2c1SCCCC2CC(=O)[O-],"[-0.120241, -0.306079, 0.225408, -0.222525, -0.068, -0.168214, 0.065159, -0.08615, -0.153965, -0.129256, -0.118556, -0.144869, 0.017412, -0.318527, 0.746786, -0.812295, -0.868798, 0.100223, 0.100223, 0.100223, 0.137719, 0.111476, 0.113084, 0.109149, 0.109149, 0.075655, 0.075655, 0.079334, 0.079334, 0.047034, 0.112226, 0.112226]"
CC(C)Cc1nc2c(Br)scc2n1C,"[-0.373602, 0.149339, -0.367251, -0.263134, 0.35788, -0.600181, 0.112724, -0.102395, -0.047137, 0.098075, -0.290902, 0.092495, -0.032903, -0.219471, 0.104845, 0.112797, 0.106727, 0.043177, 0.107655, 0.108575, 0.105232, 0.115573, 0.1205, 0.183568, 0.140346, 0.116041, 0.121426]"
CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1c1ccc(F)cc1,"[-0.430469, 0.453702, -0.430469, -0.430469, -0.345244, 0.68955, -0.65995, -0.24983, -0.020041, -0.141382, -0.206169, 0.240237, -0.189213, -0.264311, 0.622023, -0.744331, -0.450201, 0.022897, 0.026373, -0.098827, -0.227663, 0.296622, -0.173708, -0.227663, -0.098827, 0.124576, 0.124576, 0.124576, 0.124576, 0.124576, 0.124576, 0.124576, 0.124576, 0.124576, 0.072211, 0.072211, 0.090106, 0.090106, 0.096124, 0.096124, 0.094377, 0.094377, 0.128466, 0.128466, 0.367102, 0.070119, 0.113258, 0.144939, 0.144939, 0.113258]"
CC(C)(C)OC(=O)N1CCCC(CC([NH3+])C(F)(F)F)C1,"[-0.431863, 0.454415, -0.431863, -0.431863, -0.358152, 0.697017, -0.679799, -0.241936, -0.0181, -0.14329, -0.175283, 0.014009, -0.224746, -0.00979, -0.448824, 0.724243, -0.241207, -0.241207, -0.241207, -0.04385, 0.125669, 0.125669, 0.125669, 0.125669, 0.125669, 0.125669, 0.125669, 0.125669, 0.125669, 0.077342, 0.077342, 0.084394, 0.084394, 0.08828, 0.08828, 0.073551, 0.114037, 0.114037, 0.168925, 0.40415, 0.40415, 0.40415, 0.079623, 0.079623]"
O=C(NC1CCCC(C(F)(F)F)C1)c1ccsc1,"[-0.68929, 0.557545, -0.430368, 0.184302, -0.185719, -0.112045, -0.145625, -0.166942, 0.757069, -0.262816, -0.262816, -0.262816, -0.197736, -0.072115, -0.128499, -0.191951, 0.127676, -0.203914, 0.333187, 0.056584, 0.084066, 0.084066, 0.077891, 0.077891, 0.084431, 0.084431, 0.120235, 0.098029, 0.098029, 0.131973, 0.169271, 0.185977]"
CC([NH3+])c1nnnn1C1CC[NH+](Cc2ccccc2)CC1,"[-0.405155, 0.186138, -0.464217, 0.203782, -0.340203, -0.12956, -0.144224, 0.063975, 0.095895, -0.206991, -0.033411, -0.010867, -0.101926, 0.059951, -0.148068, -0.088353, -0.099799, -0.088353, -0.148068, -0.033411, -0.206991, 0.143262, 0.143262, 0.143262, 0.142084, 0.404323, 0.404323, 0.404323, 0.113939, 0.117393, 0.117393, 0.127136, 0.127136, 0.317138, 0.134298, 0.134298, 0.124271, 0.108939, 0.110807, 0.108939, 0.124271, 0.127136, 0.127136, 0.117393, 0.117393]"
CC(C)n1c(=O)n(CC(=O)[O-])c(=O)c2c3c(sc12)CCCC3,"[-0.391998, 0.23332, -0.394734, -0.19757, 0.606434, -0.639682, -0.214487, -0.167308, 0.711197, -0.836075, -0.78376, 0.534542, -0.600613, -0.238749, 0.049679, -0.026279, 0.034071, 0.138064, -0.146971, -0.117365, -0.120989, -0.146274, 0.108074, 0.131982, 0.12659, 0.073236, 0.133271, 0.109481, 0.124476, 0.125094, 0.129981, 0.08864, 0.093577, 0.076893, 0.075784, 0.073587, 0.073261, 0.084695, 0.086928]"
O=C(OCC)c1nnn2c1N(C)C(=O)[C@@H]1[C@@H]2CCCC1,"[-0.593048, 0.601868, -0.296736, 0.126874, -0.364848, -0.115984, -0.273618, -0.131565, 0.040171, 0.214336, -0.128373, -0.205294, 0.542512, -0.571375, -0.164249, 0.09708, -0.175721, -0.11979, -0.124329, -0.137612, 0.071553, 0.071553, 0.119419, 0.119419, 0.119419, 0.126207, 0.126207, 0.126207, 0.137197, 0.096633, 0.090641, 0.090641, 0.079483, 0.079483, 0.078038, 0.078038, 0.084781, 0.084781]"
CSc1nc(C)c(CCOC(C)=O)c(Cl)n1,"[-0.344062, -0.043075, 0.370639, -0.443198, 0.352992, -0.415054, -0.100995, -0.184271, 0.065709, -0.29769, 0.72778, -0.511678, -0.645834, 0.302041, -0.086253, -0.499311, 0.14674, 0.14674, 0.14674, 0.145319, 0.145319, 0.145319, 0.108638, 0.108638, 0.076856, 0.076856, 0.168364, 0.168364, 0.168364]"
CCc1ccc(C(CC)([NH2+]CC(F)(F)F)C(N)=O)cc1,"[-0.31628, -0.12246, 0.11934, -0.152741, -0.117323, -0.006005, 0.096529, -0.16334, -0.320505, -0.214357, -0.247515, 0.777606, -0.24339, -0.24896, -0.248341, 0.572515, -0.654963, -0.631563, -0.12382, -0.15039, 0.102041, 0.102041, 0.102041, 0.081663, 0.081663, 0.118669, 0.12329, 0.118472, 0.118472, 0.111225, 0.111225, 0.111225, 0.35311, 0.35311, 0.190877, 0.190877, 0.392002, 0.392002, 0.12329, 0.118669]"
CC(C)C1Nc2c(C(=O)[O-])cccc2C2C=CCC12,"[-0.36387, 0.075065, -0.36387, 0.116253, -0.409581, 0.197954, -0.204517, 0.684631, -0.787912, -0.840159, -0.110684, -0.180507, -0.129364, -0.040533, -0.019324, -0.165811, -0.119238, -0.155662, -0.032465, 0.103628, 0.103628, 0.103628, 0.051797, 0.103628, 0.103628, 0.103628, 0.042662, 0.280091, 0.103436, 0.105231, 0.113335, 0.074166, 0.114675, 0.108757, 0.087176, 0.087176, 0.059325]"
COC(C)(C)c1noc(CS(=O)(=O)NC2CCC(C)CC2)n1,"[-0.117849, -0.34498, 0.328608, -0.42872, -0.42872, 0.287604, -0.317861, -0.077786, 0.471866, -0.451853, 1.268945, -0.653655, -0.653655, -0.583445, 0.190635, -0.185518, -0.151135, 0.080034, -0.367386, -0.151135, -0.185518, -0.498532, 0.098387, 0.098387, 0.098387, 0.137068, 0.137068, 0.137068, 0.137068, 0.137068, 0.137068, 0.230624, 0.230624, 0.378109, 0.055471, 0.080831, 0.080831, 0.071889, 0.071889, 0.044239, 0.100846, 0.100846, 0.100846, 0.071889, 0.071889, 0.080831, 0.080831]"
CC1CCc2c(sc3c2C(c2ccncc2)CC(=O)N3)C1,"[-0.367207, 0.090784, -0.154042, -0.144823, 0.002669, -0.031313, -0.032322, 0.106317, -0.119291, 0.012476, 0.131908, -0.194328, 0.114537, -0.449085, 0.114537, -0.194328, -0.297409, 0.633981, -0.700196, -0.385201, -0.182528, 0.103686, 0.103686, 0.103686, 0.050528, 0.076773, 0.076773, 0.077991, 0.077991, 0.082259, 0.133179, 0.093923, 0.093923, 0.133179, 0.139383, 0.139383, 0.380223, 0.089149, 0.089149]"
O=C(C[NH+]1CCC(n2nnn(C3CC3)c2=O)CC1)NC1CCCCC1,"[-0.664229, 0.57137, -0.203767, 0.00852, -0.030283, -0.221695, 0.128796, -0.079181, -0.110472, -0.12692, -0.050311, 0.079874, -0.249747, -0.234799, 0.528082, -0.617569, -0.197981, -0.032378, -0.425145, 0.175459, -0.184792, -0.120548, -0.126765, -0.121326, -0.187632, 0.169247, 0.169247, 0.333262, 0.118557, 0.118557, 0.120194, 0.120194, 0.094287, 0.102279, 0.130325, 0.130325, 0.130325, 0.130325, 0.120194, 0.120194, 0.118557, 0.118557, 0.357947, 0.052173, 0.081449, 0.081449, 0.069725, 0.069725, 0.066995, 0.066995, 0.069725, 0.069725, 0.081449, 0.081449]"
C=Cn1cc([C@H]2CC(=O)Nc3n[nH]c(C(C)(C)C)c32)cn1,"[-0.380743, 0.008011, 0.198238, -0.134014, -0.028312, 0.043193, -0.306625, 0.627549, -0.697293, -0.407818, 0.285822, -0.483688, -0.137351, 0.113624, 0.225029, -0.382005, -0.382005, -0.382005, -0.199977, -0.033515, -0.394534, 0.151989, 0.151989, 0.133046, 0.165269, 0.086574, 0.139965, 0.139965, 0.386485, 0.345169, 0.112841, 0.112841, 0.112841, 0.112841, 0.112841, 0.112841, 0.112841, 0.112841, 0.112841, 0.132393]"
CC(C)(C)OC(=O)N(Cc1ccco1)Cn1nnc2ccccc12,"[-0.436783, 0.455829, -0.433704, -0.419534, -0.339692, 0.702908, -0.662945, -0.244497, -0.096787, 0.183399, -0.250484, -0.201458, 0.003109, -0.149913, 0.046224, 0.044539, -0.132025, -0.345629, 0.12656, -0.142198, -0.100279, -0.068631, -0.165906, 0.081846, 0.132393, 0.120738, 0.127576, 0.129759, 0.12604, 0.122397, 0.123899, 0.124195, 0.12367, 0.125065, 0.108381, 0.153328, 0.143448, 0.126404, 0.14192, 0.114168, 0.133896, 0.114302, 0.114974, 0.139498]"
CCOC(=O)C(C)(C#N)Cc1c(F)cccc1Cl,"[-0.366988, 0.124659, -0.253523, 0.592249, -0.583763, 0.036846, -0.379603, 0.320199, -0.493919, -0.200439, -0.077279, 0.262919, -0.145043, -0.241264, -0.037636, -0.188066, 0.12301, -0.101143, 0.121568, 0.121568, 0.121568, 0.077132, 0.077132, 0.141557, 0.141557, 0.141557, 0.123861, 0.123861, 0.153274, 0.126924, 0.137227]"
COc1ccc(-c2c(C(C)=O)c(C)nc3sc(C#N)c(N)c23)cc1,"[-0.129775, -0.240816, 0.269354, -0.218038, -0.103195, 0.003446, 0.105939, -0.203252, 0.571263, -0.495173, -0.546826, 0.343298, -0.416003, -0.442375, 0.19039, 0.011719, -0.222866, 0.361847, -0.580865, 0.29864, -0.583208, -0.12752, -0.103195, -0.218038, 0.107788, 0.107788, 0.107788, 0.137252, 0.12483, 0.16448, 0.16448, 0.16448, 0.142328, 0.142328, 0.142328, 0.353648, 0.353648, 0.12483, 0.137252]"
Cc1cc2n(n1)C(O)(C(F)(F)F)CC(O)(C(F)(F)F)N2,"[-0.391491, 0.295176, -0.422214, 0.329509, -0.056241, -0.456346, 0.285107, -0.571298, 0.662652, -0.233466, -0.233466, -0.233466, -0.350166, 0.337134, -0.622101, 0.659034, -0.229655, -0.229655, -0.229655, -0.485816, 0.133217, 0.133217, 0.133217, 0.174976, 0.455174, 0.165427, 0.165427, 0.454206, 0.361567]"
[NH3+]CCC(O)c1nnc(C2Cc3ccccc3CN2)o1,"[-0.434688, 0.067664, -0.229228, 0.182058, -0.602577, 0.33031, -0.347825, -0.350688, 0.365988, 0.06908, -0.21699, 0.071449, -0.156737, -0.110548, -0.107416, -0.157006, 0.021599, -0.015059, -0.506933, -0.21708, 0.394112, 0.394678, 0.39603, 0.098152, 0.084133, 0.107237, 0.109606, 0.098332, 0.454335, 0.105378, 0.097345, 0.10813, 0.112027, 0.105964, 0.105363, 0.112196, 0.091013, 0.075103, 0.295496]"
O1[C@@H](n2c3ncnc(NN4CCCC4)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.369127, 0.231329, -0.144567, 0.28961, -0.531098, 0.290085, -0.558646, 0.365758, -0.284486, -0.122347, -0.052006, -0.136006, -0.139149, -0.053371, -0.025423, -0.459759, 0.153127, 0.125924, -0.60585, 0.142067, -0.616103, 0.106694, 0.061789, -0.638066, 0.07414, 0.091246, 0.32012, 0.092227, 0.071071, 0.079179, 0.075568, 0.0803, 0.07518, 0.090714, 0.069477, 0.149885, 0.089374, 0.426606, 0.067541, 0.455356, 0.076127, 0.062395, 0.072654, 0.450462]"
CCOc1cccc(OC)c1-c1cc(C#N)c(=O)n(C)n1,"[-0.374625, 0.12224, -0.262851, 0.263087, -0.278698, -0.023898, -0.279041, 0.255722, -0.223293, -0.127269, -0.23304, 0.202798, -0.089646, -0.060937, 0.332245, -0.46338, 0.442492, -0.634312, 0.153175, -0.258777, -0.25824, 0.118244, 0.118244, 0.118244, 0.069132, 0.069132, 0.131745, 0.112071, 0.126989, 0.107014, 0.107014, 0.107014, 0.188667, 0.140912, 0.140912, 0.140912]"
O=C([O-])C1=c2ccccc2=NC1C(=O)c1ccccc1,"[-0.79054, 0.686449, -0.801813, -0.090469, 0.026975, -0.110737, -0.084479, -0.042271, -0.179336, 0.259406, -0.509631, -0.000857, 0.461664, -0.52562, -0.050496, -0.096282, -0.092201, -0.06964, -0.092201, -0.096282, 0.114171, 0.121424, 0.122959, 0.13058, 0.131512, 0.116479, 0.114871, 0.115012, 0.114871, 0.116479]"
CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCCC2O,"[-0.373374, 0.123516, -0.261931, 0.619054, -0.607519, -0.192572, 0.158387, -0.230733, 1.253746, -0.552505, -0.69514, -0.69514, 0.007878, 0.102524, -0.168185, -0.116471, -0.206551, 0.23812, -0.625766, 0.120651, 0.120651, 0.120651, 0.077124, 0.077124, 0.217256, 0.217256, 0.217256, 0.101932, 0.101932, 0.081932, 0.081932, 0.09444, 0.09444, 0.046643, 0.451444]"
P([O-])([O-])(=O)OC[C@@H](O)[C@@H](OC(=O)C)C(=O)NO,"[1.520381, -0.946851, -0.946837, -0.953782, -0.483328, 0.041142, 0.170343, -0.571366, 0.030402, -0.268574, 0.633513, -0.570528, -0.470713, 0.477013, -0.515077, -0.248748, -0.440517, 0.045396, 0.007432, 0.074686, 0.369207, 0.055583, 0.152941, 0.107152, 0.132997, 0.258475, 0.339659]"
COc1ccccc1C=CC[N@@H+](C)[C@@H]1CC[N@@H+](C)[C@H](C)C1,"[-0.130137, -0.227181, 0.217424, -0.240589, -0.068298, -0.14163, -0.124338, -0.019895, -0.10898, -0.137504, -0.049249, 0.005348, -0.251174, 0.109962, -0.221258, -0.033981, -0.007102, -0.243969, 0.171614, -0.395051, -0.259774, 0.106843, 0.106843, 0.106843, 0.124848, 0.110314, 0.108473, 0.112545, 0.109681, 0.128062, 0.124715, 0.124715, 0.33185, 0.146976, 0.146976, 0.146976, 0.101975, 0.125308, 0.125308, 0.1247, 0.1247, 0.337363, 0.144154, 0.144154, 0.144154, 0.101718, 0.13051, 0.13051, 0.13051, 0.127021, 0.127021]"
OCc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1,"[-0.62395, 0.100689, 0.028336, -0.122235, -0.225122, 0.258528, -0.275441, 0.060397, -0.144549, 0.168221, -0.107057, 0.067028, -0.098102, 0.115576, -0.092455, 0.067028, -0.098102, 0.168221, -0.107057, -0.225122, -0.122235, 0.435654, 0.054411, 0.054411, 0.108589, 0.130477, 0.092397, 0.092397, 0.130477, 0.108589]"
CCC(CC)(C(=O)[O-])n1nnc2cc3c(cc12)OCO3,"[-0.312587, -0.143987, 0.069403, -0.136652, -0.320603, 0.652717, -0.813778, -0.770672, 0.08435, -0.172295, -0.378863, 0.131632, -0.259492, 0.164688, 0.182121, -0.276027, 0.079675, -0.252861, 0.224224, -0.260154, 0.104668, 0.10642, 0.11296, 0.086775, 0.087532, 0.085526, 0.090235, 0.102631, 0.108825, 0.096533, 0.173497, 0.167859, 0.089923, 0.095779]"
CNC(=O)OCc1c(C)oc(-c2ccccc2)c1COC(=O)NC,"[-0.151954, -0.421882, 0.731358, -0.734963, -0.305347, 0.076039, -0.137285, 0.255451, -0.404514, -0.202684, 0.1225, 0.028084, -0.133441, -0.094875, -0.104908, -0.094875, -0.133441, -0.100376, 0.067553, -0.336868, 0.734262, -0.734963, -0.421882, -0.151954, 0.101114, 0.101114, 0.101114, 0.368204, 0.087663, 0.087663, 0.139458, 0.139458, 0.139458, 0.108663, 0.109823, 0.105981, 0.109823, 0.108663, 0.085609, 0.085609, 0.368204, 0.101114, 0.101114, 0.101114]"
O[C@](C=Cc1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1,"[-0.635461, 0.304114, -0.200412, -0.110475, 0.088014, -0.116559, -0.162108, 0.152639, -0.153695, -0.162108, -0.116559, -0.148884, 0.16973, 0.114009, -0.514293, 0.168934, -0.406076, 0.050749, -0.171824, 0.112921, -0.444722, 0.112921, -0.171824, 0.446872, 0.129483, 0.113505, 0.122582, 0.134602, 0.134602, 0.122582, 0.137907, 0.137907, 0.161814, 0.14437, 0.132221, 0.09515, 0.09515, 0.132221]"
s1c([N+]([O-])=O)cn(CC=C)c1=NC(=O)C(C)(C)C,"[0.01865, -0.079057, 0.610539, -0.466781, -0.460138, 0.026286, 0.009084, -0.031315, -0.072913, -0.30393, 0.298818, -0.472943, 0.583354, -0.577568, 0.149494, -0.379122, -0.3682, -0.374871, 0.194619, 0.125227, 0.114956, 0.11716, 0.142497, 0.144001, 0.111729, 0.121396, 0.110943, 0.111322, 0.123302, 0.11862, 0.113694, 0.127386, 0.113761]"
CN(Cc1ccccc1)c1c2c(nc3nncn13)CCC2,"[-0.216323, -0.167443, -0.080139, 0.083996, -0.151554, -0.097437, -0.106379, -0.097437, -0.151554, 0.247656, -0.09689, 0.314164, -0.506635, 0.434463, -0.457516, -0.305525, 0.098752, -0.093269, -0.205392, -0.104507, -0.139124, 0.10977, 0.10977, 0.10977, 0.095338, 0.095338, 0.108958, 0.106741, 0.103379, 0.106741, 0.108958, 0.161802, 0.114943, 0.114943, 0.080683, 0.080683, 0.095138, 0.095138]"
P(=O)(OCC)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,"[1.012635, -0.784381, -0.412271, 0.144726, -0.362533, -0.249178, -0.016712, -0.223565, 0.204892, -0.077392, -0.226998, -0.229202, -0.22315, -0.045508, -0.018278, -0.514733, 0.114177, -0.188414, 0.097946, -0.392114, 0.097196, -0.187546, 0.065956, 0.065956, 0.113279, 0.113279, 0.113279, 0.107458, 0.120609, 0.107215, 0.107215, 0.107215, 0.107215, 0.107215, 0.107215, 0.120609, 0.107458, 0.090922, 0.389566, 0.124689, 0.089681, 0.089681, 0.124689]"
O=c1n(Cc2c(Cn3c(O)n[nH]c3=O)cccc2)c(O)n[nH]1,"[-0.704368, 0.613658, -0.236726, -0.056907, 0.012489, 0.012489, -0.056907, -0.236726, 0.509131, -0.485519, -0.496391, -0.264887, 0.613658, -0.704368, -0.138646, -0.08441, -0.08441, -0.138646, 0.509131, -0.485519, -0.496391, -0.264887, 0.129861, 0.129861, 0.129861, 0.129861, 0.452593, 0.389569, 0.117534, 0.113157, 0.113157, 0.117534, 0.452593, 0.389569]"
Cl/C([N+](=O)[O-])=C\C([N+](=O)[O-])=C1Nc2c(cccc2)N1,"[-0.046005, 0.073364, 0.584585, -0.422336, -0.43752, -0.126735, -0.110459, 0.590287, -0.536349, -0.526593, 0.343461, -0.312657, 0.150168, 0.150168, -0.174214, -0.09976, -0.09976, -0.174214, -0.312657, 0.181309, 0.388582, 0.146341, 0.118037, 0.118037, 0.146341, 0.388582]"
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC1CC1C,"[-0.416077, 0.297401, -0.18502, 0.335274, -0.428816, -0.309463, 1.308421, -0.792166, -0.657916, -0.682731, -0.201629, 0.56447, -0.666715, -0.391389, 0.0226, -0.07737, -0.286498, 0.020444, -0.338202, 0.148719, 0.148719, 0.148719, 0.149909, 0.149909, 0.149909, 0.4125, 0.4125, 0.309053, 0.078352, 0.078352, 0.089037, 0.113129, 0.113129, 0.076564, 0.102294, 0.102294, 0.102294]"
Cc1oc(C(=O)[O-])cc1CSc1cc(F)ccc1F,"[-0.408873, 0.25852, -0.205444, 0.038127, 0.662241, -0.819271, -0.819958, -0.234447, -0.037932, -0.141501, -0.142433, -0.029545, -0.239717, 0.283514, -0.165447, -0.193115, -0.193543, 0.241119, -0.156623, 0.142516, 0.142516, 0.142516, 0.163482, 0.118613, 0.118613, 0.156169, 0.160193, 0.15971]"
CSc1[s+]c(-c2ccccc2)ccc1-c1ccccc1,"[-0.350424, 0.019281, -0.022645, 0.293686, 0.065587, 0.03459, -0.129062, -0.084196, -0.083435, -0.081083, -0.1291, -0.067529, -0.00942, 0.081747, 0.036485, -0.130886, -0.085517, -0.093768, -0.084853, -0.141007, 0.173498, 0.134085, 0.155945, 0.122789, 0.120258, 0.117879, 0.116974, 0.126288, 0.157501, 0.15162, 0.119535, 0.11367, 0.113985, 0.117318, 0.120203]"
O=C([O-])c1c(C(F)(F)F)cc2[nH]c(=O)ccc2c1C(F)(F)F,"[-0.787956, 0.670213, -0.786562, -0.036367, -0.113321, 0.77473, -0.250374, -0.250374, -0.250374, -0.165036, 0.230055, -0.369583, 0.58714, -0.71415, -0.238883, -0.04937, 0.016725, -0.170214, 0.773439, -0.24516, -0.24516, -0.24516, 0.174248, 0.392288, 0.162855, 0.136348]"
O=c1cc(N2CCOCC2)nc2scc(-c3ccc(Cl)cc3)n12,"[-0.660993, 0.553952, -0.503532, 0.400189, -0.112244, -0.062783, 0.049647, -0.359433, 0.049647, -0.062783, -0.522509, 0.30959, 0.084866, -0.27482, 0.163052, 0.052069, -0.108014, -0.15804, 0.15513, -0.152941, -0.15804, -0.108014, -0.161126, 0.162906, 0.095747, 0.095747, 0.075807, 0.075807, 0.075807, 0.075807, 0.095747, 0.095747, 0.208112, 0.126302, 0.138645, 0.138645, 0.126302]"
S(=O)(=O)(n1nnc(CCC)c1CCC)c1ccc([N+]([O-])=O)cc1,"[1.133409, -0.5311, -0.52867, -0.103814, -0.166675, -0.326527, 0.108362, -0.168445, -0.070457, -0.324884, 0.110014, -0.191165, -0.066406, -0.323819, -0.095132, -0.054353, -0.096991, 0.084775, 0.591834, -0.396395, -0.396165, -0.092961, -0.051406, 0.103185, 0.094646, 0.065521, 0.071751, 0.100408, 0.100374, 0.102144, 0.107599, 0.105592, 0.069802, 0.070862, 0.102817, 0.103364, 0.102295, 0.159052, 0.168037, 0.164953, 0.164569]"
COc1ccccc1Cc1nc(=O)[nH]c(C(=O)[O-])c1Cl,"[-0.13129, -0.222147, 0.207351, -0.238993, -0.076622, -0.139337, -0.13083, -0.002477, -0.238177, 0.333009, -0.576226, 0.716086, -0.733903, -0.327557, 0.116861, 0.665933, -0.761638, -0.756177, -0.046469, -0.047096, 0.105874, 0.105874, 0.105874, 0.127712, 0.110065, 0.108294, 0.112247, 0.122174, 0.122174, 0.369414]"
Cn1c(=O)c(C(=O)[O-])nn(-c2cccc(Cl)c2)c1=O,"[-0.213572, -0.147757, 0.498106, -0.558555, -0.053141, 0.69251, -0.77798, -0.777177, -0.134197, -0.021254, 0.190206, -0.195048, -0.049514, -0.176084, 0.176511, -0.137035, -0.249065, 0.562993, -0.559224, 0.133606, 0.133606, 0.133606, 0.133512, 0.123019, 0.136335, 0.135589]"
N#CC1C2CCCCC2C=CN1C(=O)c1ccccc1,"[-0.534588, 0.343666, 0.052371, -0.039881, -0.159728, -0.120383, -0.125065, -0.15327, 0.019825, -0.201471, -0.032456, -0.131775, 0.50111, -0.606936, -0.048831, -0.115069, -0.088245, -0.086449, -0.088245, -0.115069, 0.147048, 0.081529, 0.080925, 0.080925, 0.073245, 0.073245, 0.070062, 0.070062, 0.078494, 0.078494, 0.073586, 0.119857, 0.1105, 0.125338, 0.115838, 0.110163, 0.115838, 0.125338]"
COc1ccccc1S(=O)(=O)Oc1ccccc1C,"[-0.129987, -0.212833, 0.287253, -0.229875, -0.021081, -0.129175, -0.047411, -0.250922, 1.273239, -0.626279, -0.624075, -0.347695, 0.227666, -0.233738, -0.080397, -0.123811, -0.148463, 0.062139, -0.358087, 0.11283, 0.11284, 0.121212, 0.154776, 0.126524, 0.12774, 0.123167, 0.129518, 0.113156, 0.107813, 0.115174, 0.122147, 0.121322, 0.125312]"
Cc1ccoc1C(=O)Cc1nc2cc(F)ccc2c(=O)[nH]1,"[-0.370223, 0.142613, -0.273114, 0.097046, -0.164259, -0.029818, 0.461011, -0.52031, -0.369647, 0.490191, -0.556875, 0.284793, -0.31467, 0.337867, -0.156901, -0.233521, -0.035994, -0.172277, 0.582409, -0.665675, -0.402682, 0.137686, 0.137686, 0.137686, 0.167748, 0.144989, 0.176382, 0.176382, 0.166063, 0.160493, 0.119248, 0.345673]"
O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,"[-0.721549, 0.629385, -0.506435, 0.240695, -0.276741, -0.080404, 0.186188, -0.188414, -0.15215, 0.07576, -0.364929, 0.247038, -0.214794, -0.10987, -0.130603, -0.10987, -0.214794, -0.380497, 0.185306, 0.341258, 0.093044, 0.093044, 0.050363, 0.093061, 0.093061, 0.083402, 0.083402, 0.055714, 0.055714, 0.101139, 0.101139, 0.07385, 0.07385, 0.072332, 0.072332, 0.07385, 0.07385, 0.101139, 0.101139]"
C[C@]12C[NH2+]C[C@](C)(C[N@@H+](Cc3ccccc3)C1)[C@@H]2[O-],"[-0.36535, 0.067205, -0.062559, -0.18105, -0.062559, 0.067205, -0.36535, -0.092195, 0.015388, -0.089864, 0.060429, -0.145069, -0.093146, -0.096071, -0.093146, -0.145069, -0.092195, 0.195602, -0.921808, 0.113375, 0.113375, 0.113375, 0.11371, 0.11371, 0.351752, 0.351752, 0.11371, 0.11371, 0.113375, 0.113375, 0.113375, 0.114898, 0.114898, 0.261861, 0.134535, 0.134535, 0.125719, 0.111617, 0.111168, 0.111617, 0.125719, 0.114898, 0.114898, -0.015358]"
OC12CC(C3COC1O3)n1nc(-c3ccncc3)nc1N2,"[-0.617925, 0.398128, -0.306394, 0.060227, 0.122049, 0.002315, -0.36183, 0.228709, -0.349484, 0.029811, -0.417768, 0.301819, 0.070816, -0.161124, 0.109494, -0.437586, 0.109494, -0.161124, -0.618565, 0.450907, -0.514746, 0.462351, 0.133911, 0.133911, 0.117937, 0.103272, 0.095476, 0.095476, 0.101029, 0.122742, 0.097899, 0.097899, 0.122742, 0.378131]"
O=C1NCCN1S(=O)(=O)c1ccccc1Cl,"[-0.712265, 0.691101, -0.450203, 0.026622, -0.019423, -0.399523, 1.18852, -0.592495, -0.592495, -0.189922, -0.060119, -0.090925, -0.032037, -0.151625, 0.163849, -0.091191, 0.382224, 0.08631, 0.08631, 0.096848, 0.096848, 0.143903, 0.130769, 0.133188, 0.15573]"
Cc1ccccc1CC(C)(C)NS(=O)(=O)N(C)C,"[-0.371306, 0.100592, -0.168213, -0.114278, -0.114712, -0.160827, 0.060366, -0.241552, 0.392936, -0.420229, -0.426981, -0.609495, 1.268918, -0.679858, -0.62799, -0.231712, -0.213973, -0.216851, 0.118594, 0.118594, 0.118594, 0.106968, 0.10386, 0.105489, 0.11105, 0.102333, 0.102333, 0.12176, 0.12176, 0.12176, 0.12176, 0.12176, 0.12176, 0.370468, 0.114388, 0.114388, 0.114388, 0.114388, 0.114388, 0.114388]"
COc1ccc(F)c(C(C)(C)[NH3+])c1Br,"[-0.124196, -0.226343, 0.203076, -0.179571, -0.193138, 0.240476, -0.141576, -0.132521, 0.382685, -0.435653, -0.428363, -0.503584, -0.029595, -0.061102, 0.109953, 0.109953, 0.109953, 0.152199, 0.157233, 0.138113, 0.138113, 0.138113, 0.138113, 0.138113, 0.138113, 0.387145, 0.387145, 0.387145]"
O=C(OCc1ccccc1)N1[C@@H]2[C@@H](CC=C)C(=O)N[C@H]2CC1,"[-0.654435, 0.692463, -0.303764, 0.032251, 0.064682, -0.141663, -0.097509, -0.105263, -0.094724, -0.150713, -0.270442, 0.05564, -0.150906, -0.14346, -0.020762, -0.377321, 0.580068, -0.673604, -0.442425, 0.134313, -0.201618, -0.005773, 0.085243, 0.085419, 0.1173, 0.106523, 0.107387, 0.106802, 0.113279, 0.073659, 0.12213, 0.094258, 0.095553, 0.093261, 0.130795, 0.139924, 0.375338, 0.058498, 0.103909, 0.100909, 0.08346, 0.081316]"
Cc1cccc(NC(=O)c2ccc(CO)cc2)c1F,"[-0.357893, 0.054301, -0.165326, -0.099717, -0.189106, 0.138754, -0.390789, 0.5593, -0.61965, -0.073618, -0.101954, -0.139813, 0.080024, 0.088305, -0.624278, -0.139813, -0.101954, 0.122899, -0.131774, 0.122528, 0.122528, 0.122528, 0.116871, 0.109704, 0.124626, 0.327018, 0.118588, 0.114276, 0.064858, 0.064858, 0.450855, 0.114276, 0.118588]"
CC(C(=O)[O-])C1=NC2CCCN=C2N1C1CC[NH2+]C1,"[-0.318579, -0.163422, 0.706529, -0.766948, -0.830746, 0.379761, -0.581693, 0.085275, -0.162813, -0.150455, 0.031793, -0.41764, 0.299609, -0.23095, 0.120993, -0.204919, 0.007865, -0.17608, -0.05837, 0.111914, 0.111914, 0.111914, 0.119011, 0.094264, 0.091536, 0.091536, 0.080364, 0.080364, 0.067198, 0.067198, 0.086251, 0.103934, 0.103934, 0.101724, 0.101724, 0.331905, 0.331905, 0.1211, 0.1211]"
Cc1nocc1C(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CCN2C,"[-0.389549, 0.281476, -0.355266, -0.030753, 0.058563, -0.216313, 0.53045, -0.682577, -0.145503, -0.007634, -0.21079, 0.117356, -0.21079, -0.007634, 0.44274, -0.649311, -0.137388, -0.060097, 0.101912, -0.364607, -0.364607, -0.05749, -0.062727, -0.239054, -0.234533, 0.146625, 0.146625, 0.146625, 0.176359, 0.083757, 0.083757, 0.106801, 0.106801, 0.106801, 0.106801, 0.083757, 0.083757, 0.08281, 0.08281, 0.049411, 0.106287, 0.106287, 0.106287, 0.106287, 0.106287, 0.106287, 0.08786, 0.08786, 0.087618, 0.087618, 0.103982, 0.103982, 0.103982]"
Cc1c(C(C)O)cnn1-c1ccc(OC(F)(F)F)cc1,"[-0.388892, 0.154814, -0.155587, 0.306261, -0.417197, -0.656042, -0.034793, -0.440528, 0.088939, 0.123826, -0.133492, -0.17662, 0.275297, -0.399667, 0.972693, -0.25945, -0.266039, -0.256543, -0.195124, -0.124618, 0.142066, 0.134247, 0.135201, 0.048263, 0.118647, 0.123894, 0.123876, 0.434868, 0.13543, 0.139128, 0.156753, 0.150341, 0.140048]"
FC(c1c2oc3c(cccc3)c(=O)c2ccc1)C([O-])=O,"[-0.206404, 0.098771, -0.060234, 0.223197, -0.184823, 0.259547, -0.152482, -0.068289, -0.120002, -0.039903, -0.202393, 0.442391, -0.600881, -0.148198, -0.074263, -0.108008, -0.082553, 0.655832, -0.795541, -0.792736, 0.093513, 0.115089, 0.120114, 0.11988, 0.146084, 0.116541, 0.122958, 0.122793]"
O=C([O-])CC(O)c1cc2cccc(Br)c2o1,"[-0.831219, 0.749767, -0.774628, -0.364158, 0.223709, -0.646178, 0.196183, -0.293525, 0.034877, -0.133, -0.098932, -0.149145, 0.012083, -0.10505, 0.151598, -0.220513, 0.133412, 0.133412, 0.061112, 0.376743, 0.174008, 0.122723, 0.114879, 0.131839]"
N#Cc1c(C(F)(F)F)[nH]c(=O)n1-c1ccccc1,"[-0.423365, 0.279069, 0.053031, -0.054306, 0.751563, -0.234409, -0.234409, -0.234409, -0.340656, 0.644292, -0.661483, -0.15755, 0.175989, -0.173589, -0.075913, -0.098637, -0.075913, -0.173589, 0.410406, 0.136804, 0.11781, 0.11465, 0.11781, 0.136804]"
O=c1ccn(Cc2nnn[n-]2)c2c(Cl)cccc12,"[-0.678598, 0.440892, -0.324818, 0.079705, 0.006316, -0.122076, 0.301606, -0.410557, -0.232957, -0.232957, -0.410557, 0.10031, 0.065203, -0.095148, -0.13277, -0.088837, -0.086716, -0.094249, 0.151421, 0.130477, 0.123661, 0.123661, 0.14551, 0.127702, 0.113774]"
COC(=O)C(c1ccccc1)C(Cl)(Cl)Cl,"[-0.125497, -0.239715, 0.619127, -0.573865, -0.270374, 0.085114, -0.140578, -0.089596, -0.093135, -0.089596, -0.140578, 0.322545, -0.114605, -0.114605, -0.114605, 0.117297, 0.117297, 0.117297, 0.165719, 0.117242, 0.110199, 0.107472, 0.110199, 0.117242]"
CC(C)CC([NH3+])(C(=O)[O-])c1ccc(Br)cc1,"[-0.363104, 0.125266, -0.363104, -0.240777, 0.124558, -0.476591, 0.638208, -0.748502, -0.763697, 0.03207, -0.113941, -0.136385, 0.112424, -0.147783, -0.136385, -0.113941, 0.104324, 0.104324, 0.104324, 0.046949, 0.104324, 0.104324, 0.104324, 0.104479, 0.104479, 0.389644, 0.389644, 0.389644, 0.126507, 0.133945, 0.133945, 0.126507]"
Cc1cc(C)c2c(n1)sc1c(=O)n(C(C)(C)C)nnc21,"[-0.416022, 0.372694, -0.280739, 0.233206, -0.388688, -0.112866, 0.182442, -0.467523, 0.082717, -0.175176, 0.476662, -0.581502, -0.017956, 0.356026, -0.421185, -0.421185, -0.421185, -0.030896, -0.253475, 0.178262, 0.137817, 0.137817, 0.137817, 0.148099, 0.132737, 0.132737, 0.132737, 0.127403, 0.127403, 0.127403, 0.127403, 0.127403, 0.127403, 0.127403, 0.127403, 0.127403]"
Cn1c(Cl)cnc1C(O)(CC(=O)[O-])C(F)(F)C(F)(F)F,"[-0.231686, -0.008239, 0.123481, -0.073755, -0.106673, -0.468823, 0.185129, 0.207302, -0.599292, -0.388901, 0.74381, -0.756185, -0.811446, 0.281616, -0.169194, -0.169194, 0.650771, -0.219173, -0.219173, -0.219173, 0.13494, 0.13494, 0.13494, 0.152074, 0.390704, 0.150602, 0.150602]"
Cc1nnsc1C[NH+]1CCC2(O)CCN(S(C)(=O)=O)CC2C1,"[-0.402503, 0.208371, -0.182898, -0.217907, 0.195655, -0.078375, -0.079078, -0.00785, -0.030242, -0.232385, 0.324929, -0.624607, -0.257732, -0.014503, -0.330038, 1.250858, -0.567162, -0.670005, -0.66833, -0.032826, -0.103706, -0.056339, 0.147327, 0.147327, 0.147327, 0.159745, 0.159745, 0.288885, 0.115627, 0.115627, 0.114235, 0.114235, 0.451684, 0.110644, 0.110644, 0.09666, 0.09666, 0.216987, 0.216987, 0.216987, 0.085955, 0.085955, 0.108435, 0.134498, 0.134498]"
N#Cc1c(Br)nc(-c2ccccc2Cl)c(C#N)c1N,"[-0.473904, 0.328734, -0.170373, 0.276689, -0.060951, -0.448347, 0.270807, -0.052375, -0.10168, -0.096564, -0.064301, -0.154965, 0.120794, -0.112336, -0.185755, 0.329228, -0.481778, 0.349871, -0.578958, 0.135049, 0.117111, 0.122183, 0.139293, 0.396265, 0.396265]"
Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1,"[-0.367763, 0.139527, -0.16659, -0.198518, 0.148443, -0.441565, 0.272633, -0.444401, 0.30544, -0.423267, 0.306648, -0.390606, -0.531874, -0.003121, -0.095227, 0.067021, -0.364442, -0.223153, 0.114288, 0.114288, 0.114288, 0.110376, 0.128703, 0.309759, 0.104975, 0.371499, 0.173492, 0.133734, 0.133734, 0.133734, 0.119446, 0.119446, 0.119446, 0.109602]"
COc1ccc(OC)c(C2(CO)CC[NH+](C)CC2)c1,"[-0.126762, -0.261943, 0.23768, -0.222009, -0.213898, 0.182868, -0.190726, -0.132654, -0.033504, 0.088663, 0.067564, -0.605963, -0.215802, -0.028231, 0.028957, -0.24441, -0.028231, -0.215802, -0.256196, 0.103269, 0.103269, 0.103269, 0.128876, 0.129074, 0.102338, 0.102338, 0.102338, 0.061539, 0.061539, 0.418304, 0.106149, 0.106149, 0.108087, 0.108087, 0.345593, 0.140364, 0.140364, 0.140364, 0.108087, 0.108087, 0.106149, 0.106149, 0.130616]"
O1CC[NH+]([C@]23CC(=NO)[C@](Cc4ccccc4)(CC2)CC3)CC1,"[-0.336694, 0.037807, -0.094775, -0.05561, 0.229509, -0.295171, 0.203731, -0.275738, -0.400223, 0.08884, -0.222195, 0.106248, -0.155207, -0.09962, -0.120636, -0.096915, -0.157361, -0.151564, -0.210753, -0.154288, -0.206016, -0.089206, 0.034571, 0.079582, 0.103551, 0.132711, 0.134212, 0.327063, 0.134309, 0.128736, 0.434937, 0.090043, 0.089006, 0.109763, 0.104496, 0.105713, 0.104235, 0.110402, 0.088506, 0.091531, 0.108579, 0.104771, 0.089838, 0.091503, 0.106038, 0.103702, 0.126821, 0.137908, 0.103688, 0.079622]"
O=C(COc1cc(=O)n2ccccc2n1)Nc1ccccc1,"[-0.626102, 0.578136, -0.089959, -0.256031, 0.487775, -0.481531, 0.56231, -0.656382, -0.115415, 0.057482, -0.152842, -0.003016, -0.204873, 0.396395, -0.615913, -0.427559, 0.241499, -0.201946, -0.085243, -0.125346, -0.082945, -0.200312, 0.144528, 0.144528, 0.188882, 0.129653, 0.149744, 0.13934, 0.153664, 0.374861, 0.125511, 0.10969, 0.106215, 0.10969, 0.125511]"
CC([NH3+])c1c(F)cccc1SCC1CCCC1,"[-0.398328, 0.226963, -0.474069, -0.133703, 0.259087, -0.151241, -0.240589, -0.046065, -0.160716, 0.049292, -0.125238, -0.17301, 0.039347, -0.155611, -0.113983, -0.113983, -0.155611, 0.130976, 0.130976, 0.130976, 0.084579, 0.396138, 0.396138, 0.396138, 0.153943, 0.124029, 0.121119, 0.109562, 0.109562, 0.052762, 0.070469, 0.070469, 0.062171, 0.062171, 0.062171, 0.062171, 0.070469, 0.070469]"
CC(C)(CO)n1c(N2CC[NH2+]CC2)nc2ccccc12,"[-0.423182, 0.284588, -0.411337, 0.042194, -0.596046, -0.152616, 0.410509, -0.247936, -0.055606, -0.028091, -0.202771, -0.030168, -0.05041, -0.613429, 0.160254, -0.171388, -0.109252, -0.105786, -0.180459, 0.090579, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.070582, 0.070582, 0.423871, 0.093789, 0.093789, 0.116309, 0.116309, 0.383086, 0.383086, 0.116309, 0.116309, 0.093789, 0.093789, 0.126753, 0.105014, 0.109802, 0.124288]"
CCOC(=O)C[NH+]1CC[NH2+]CC1c1nc2ccccc2[nH]1,"[-0.365986, 0.127288, -0.27548, 0.630409, -0.571325, -0.227695, -0.011668, -0.089577, -0.04521, -0.180221, -0.083672, 0.014508, 0.300379, -0.524334, 0.143188, -0.163145, -0.113125, -0.09927, -0.186103, 0.151746, -0.322989, 0.119777, 0.119777, 0.119777, 0.07451, 0.07451, 0.17929, 0.17929, 0.329346, 0.153298, 0.153298, 0.144284, 0.144284, 0.380571, 0.380571, 0.158357, 0.158357, 0.165268, 0.126367, 0.110513, 0.110359, 0.136359, 0.374121]"
C=CCNC(=O)[C@H]1N=c2ccc(C)cc2=C1NC(=O)c1cccc(C)c1,"[-0.351282, -0.059956, 0.039934, -0.375135, 0.552971, -0.635782, -0.049377, -0.563881, 0.265114, -0.185304, -0.092565, 0.141934, -0.374873, -0.182147, -0.085923, 0.212055, -0.375891, 0.566646, -0.571813, -0.058125, -0.135795, -0.080688, -0.152576, 0.169415, -0.374895, -0.176881, 0.139922, 0.139922, 0.103455, 0.087613, 0.087613, 0.339814, 0.168322, 0.125795, 0.122161, 0.121307, 0.121307, 0.121307, 0.120874, 0.295406, 0.125897, 0.113839, 0.113884, 0.121307, 0.121307, 0.121307, 0.122464]"
CCC1(C)COC(c2ccc(OC)c(OC)c2)OC1,"[-0.325037, -0.125771, 0.109083, -0.37789, 0.012735, -0.36714, 0.323806, -0.012906, -0.125966, -0.217493, 0.152389, -0.1911, -0.135658, 0.150847, -0.254044, -0.127072, -0.241905, -0.36714, 0.012735, 0.102985, 0.102985, 0.102985, 0.072331, 0.072331, 0.110342, 0.110342, 0.110342, 0.072106, 0.072106, 0.032942, 0.113037, 0.135127, 0.102248, 0.102248, 0.102248, 0.102248, 0.102248, 0.102248, 0.139867, 0.072106, 0.072106]"
CC(C)CC(C#N)N(C)C(=O)Cc1cccs1,"[-0.366397, 0.132282, -0.366397, -0.219445, 0.074084, 0.321776, -0.505379, -0.141099, -0.231967, 0.554362, -0.649364, -0.297129, 0.056356, -0.194494, -0.118096, -0.201745, 0.03505, 0.107651, 0.107651, 0.107651, 0.044216, 0.107651, 0.107651, 0.107651, 0.102895, 0.102895, 0.118469, 0.124347, 0.124347, 0.124347, 0.151896, 0.151896, 0.138542, 0.125936, 0.161908]"
O1c2nc(N)nc(N)c2CC1(C[NH+](Cc1c(O)cccc1)CC)C,"[-0.315492, 0.438576, -0.70065, 0.642429, -0.718588, -0.708742, 0.484581, -0.659081, -0.26677, -0.223756, 0.345385, -0.15808, 0.015501, -0.072612, -0.073787, 0.29339, -0.521423, -0.2476, -0.060922, -0.139198, -0.129178, -0.009463, -0.365023, -0.451878, 0.390772, 0.380966, 0.378089, 0.388559, 0.122398, 0.109498, 0.139029, 0.153079, 0.261208, 0.130343, 0.144643, 0.461502, 0.14395, 0.112585, 0.108938, 0.127185, 0.101618, 0.129428, 0.120564, 0.140507, 0.119742, 0.14708, 0.150675, 0.140022]"
S(=O)(=O)(Oc1sc(SCC(C)C)nn1)C,"[1.33244, -0.522754, -0.559809, -0.361934, 0.37148, 0.018241, 0.107088, -0.034566, -0.168083, 0.136784, -0.367952, -0.35888, -0.26671, -0.38907, -0.601724, 0.105406, 0.105552, 0.052983, 0.100454, 0.111313, 0.111753, 0.106752, 0.110281, 0.112447, 0.2384, 0.256964, 0.253142]"
CC(C)CN(C)c1ccc(S(=O)(=O)N(C)C)cc1N,"[-0.361633, 0.109445, -0.367838, -0.058723, -0.170194, -0.223161, 0.088082, -0.151197, -0.119308, -0.117179, 1.154612, -0.654115, -0.647139, -0.248899, -0.210469, -0.211783, -0.198551, 0.231641, -0.69151, 0.101927, 0.101927, 0.101927, 0.047431, 0.101927, 0.101927, 0.101927, 0.064198, 0.064198, 0.099196, 0.099196, 0.099196, 0.136036, 0.120834, 0.113668, 0.113668, 0.113668, 0.113668, 0.113668, 0.113668, 0.143333, 0.34037, 0.34037]"
Cc1cc(=O)c2c(O)c3cc(C(C)(C)O)oc3cc2o1,"[-0.433419, 0.39245, -0.415432, 0.498408, -0.651583, -0.284348, 0.332758, -0.494327, -0.157472, -0.267413, 0.161036, 0.390218, -0.435381, -0.435381, -0.649605, -0.193603, 0.269029, -0.360597, 0.282128, -0.195096, 0.151451, 0.151451, 0.151451, 0.168738, 0.460316, 0.169911, 0.128978, 0.128978, 0.128978, 0.128978, 0.128978, 0.128978, 0.442389, 0.178055]"
[O-][N+](=O)c1c2c(n(C)c3c(cccc3)c2=O)c(NCC[NH3+])cc1,"[-0.458778, 0.602824, -0.483938, 0.003752, -0.147749, 0.079803, -0.072219, -0.239641, 0.172839, -0.121617, -0.080223, -0.114725, -0.049759, -0.187195, 0.428758, -0.579481, 0.203076, -0.325289, -0.018821, 0.023346, -0.436178, -0.209061, -0.096555, 0.124203, 0.136489, 0.126782, 0.115507, 0.11841, 0.115613, 0.13836, 0.317508, 0.103705, 0.089759, 0.117283, 0.106714, 0.400976, 0.3989, 0.398428, 0.148614, 0.14958]"
COc1ccccc1SCc1cc(=O)n(C)c(=O)n1C,"[-0.129003, -0.22745, 0.228576, -0.234786, -0.054366, -0.129127, -0.099459, -0.068677, -0.104779, -0.228871, 0.285079, -0.43635, 0.56023, -0.667004, -0.16453, -0.207992, 0.593183, -0.644528, -0.105974, -0.219082, 0.117122, 0.106311, 0.106562, 0.136085, 0.11519, 0.11288, 0.115002, 0.174343, 0.139598, 0.176772, 0.126037, 0.125236, 0.126845, 0.12957, 0.14755, 0.099807]"
CC1=CC=CC2=C(C)C(C3[NH2+]CCc4[nH]cnc43)[NH2+]C12,"[-0.384908, 0.112827, -0.18109, -0.081385, -0.145866, -0.016345, 0.053717, -0.366979, 0.058452, 0.069968, -0.227931, 0.005614, -0.208796, 0.111326, -0.27874, 0.149062, -0.501145, 0.027112, -0.250644, 0.078554, 0.130541, 0.130541, 0.130541, 0.119682, 0.114879, 0.116262, 0.128948, 0.128948, 0.128948, 0.138557, 0.141152, 0.380364, 0.380364, 0.110128, 0.110128, 0.121458, 0.121458, 0.389824, 0.126549, 0.367658, 0.367658, 0.092607]"
Nc1cc(F)c2c(I)n[nH]c2c1,"[-0.69029, 0.361172, -0.385474, 0.312091, -0.155566, -0.222024, 0.110117, -0.057832, -0.384721, -0.142615, 0.219685, -0.390141, 0.371306, 0.371306, 0.164494, 0.365533, 0.152956]"
O=C(OCC)N=C(NCC1CCCCC1)NCCCc1nc[nH]c1,"[-0.686945, 0.769725, -0.365474, 0.134714, -0.365077, -0.784517, 0.591957, -0.414573, -0.011063, 0.01334, -0.154967, -0.116334, -0.124339, -0.120942, -0.154724, -0.396819, 0.039142, -0.147826, -0.167374, 0.174325, -0.614327, 0.144999, -0.236032, -0.135463, 0.066351, 0.065583, 0.116762, 0.119951, 0.116964, 0.301244, 0.086678, 0.066722, 0.061899, 0.067985, 0.07107, 0.063922, 0.066006, 0.064037, 0.064944, 0.063669, 0.062184, 0.070683, 0.070742, 0.325609, 0.066388, 0.063182, 0.089858, 0.084701, 0.090451, 0.092413, 0.120547, 0.388172, 0.139877]"
CC(=O)C(O)C(c1ccccc1)c1c(O)oc2ccccc2c1=O,"[-0.47098, 0.528008, -0.572913, 0.096155, -0.593776, -0.032141, 0.061976, -0.149515, -0.091894, -0.11136, -0.091894, -0.149515, -0.301297, 0.50141, -0.471379, -0.230762, 0.254123, -0.199645, -0.054242, -0.111918, -0.077511, -0.141677, 0.425495, -0.609332, 0.155297, 0.155297, 0.155297, 0.069237, 0.44594, 0.081742, 0.108231, 0.107213, 0.107894, 0.107213, 0.108231, 0.492923, 0.147924, 0.11987, 0.117818, 0.114459]"
O=C([O-])C1(c2ccoc2Br)CCCC1,"[-0.837529, 0.679042, -0.822074, 0.012848, -0.031176, -0.246342, 0.030521, -0.169406, 0.122929, -0.062137, -0.154645, -0.112277, -0.112277, -0.154645, 0.154185, 0.134173, 0.077644, 0.077644, 0.064558, 0.064558, 0.064558, 0.064558, 0.077644, 0.077644]"
C[NH+]1C(c2ccccc2)CC2(O)C(O)CCCCC12,"[-0.245032, 0.020152, 0.101874, 0.031985, -0.135534, -0.088556, -0.094265, -0.091752, -0.141352, -0.279226, 0.256575, -0.640095, 0.174504, -0.626532, -0.198752, -0.122643, -0.113865, -0.172111, 0.030284, 0.144575, 0.131558, 0.141568, 0.336523, 0.106417, 0.107325, 0.112224, 0.110272, 0.110923, 0.118442, 0.103084, 0.124962, 0.425715, 0.046941, 0.450608, 0.078488, 0.09605, 0.075068, 0.072413, 0.071626, 0.08092, 0.096601, 0.085051, 0.106991]"
Cc1sc(=O)n(NC(=O)Cc2ccccc2)c1-c1ccccc1,"[-0.346033, 0.022672, -0.048335, 0.435352, -0.572492, -0.008629, -0.333415, 0.610186, -0.644617, -0.31929, 0.120592, -0.154273, -0.096282, -0.108288, -0.096282, -0.154273, 0.013267, 0.044259, -0.125899, -0.087461, -0.085097, -0.087461, -0.125899, 0.132374, 0.132374, 0.132374, 0.367348, 0.141599, 0.141599, 0.10203, 0.107612, 0.105357, 0.107612, 0.10203, 0.122068, 0.110833, 0.109581, 0.110833, 0.122068]"
OCC(CO)(CO)c1ccc(Br)cc1,"[-0.6045, 0.091045, 0.011407, 0.091045, -0.6045, 0.091045, -0.6045, 0.051301, -0.125526, -0.139876, 0.107451, -0.160291, -0.139876, -0.125526, 0.428952, 0.048774, 0.048774, 0.048774, 0.048774, 0.428952, 0.048774, 0.048774, 0.428952, 0.112894, 0.128005, 0.128005, 0.112894]"
ClC1=C(/C=C/C)[C@](O)(C(=O)OC)[C@H](Cl)C1=O,"[-0.047978, -0.051348, 0.06423, -0.187423, 0.05691, -0.340552, 0.160789, -0.581082, 0.534045, -0.567608, -0.219623, -0.131354, -0.099404, -0.126419, 0.428399, -0.513604, 0.136102, 0.10042, 0.126528, 0.126528, 0.126528, 0.449839, 0.121301, 0.121301, 0.121301, 0.192175]"
Cc1cc(F)c(I)cc1O,"[-0.369271, 0.060043, -0.259394, 0.237742, -0.159138, -0.061028, -0.072038, -0.232293, 0.258769, -0.545519, 0.128752, 0.128752, 0.128752, 0.15382, 0.149405, 0.452645]"
CC(=O)NS(=O)(=O)c1ccc(Nc2ncccc2N)cc1,"[-0.49723, 0.725207, -0.67455, -0.591336, 1.238972, -0.651572, -0.651572, -0.188982, -0.049303, -0.204378, 0.286455, -0.406558, 0.253851, -0.468786, 0.060188, -0.138171, -0.161247, 0.191071, -0.667267, -0.204378, -0.049303, 0.167586, 0.167586, 0.167586, 0.387342, 0.134124, 0.137795, 0.354339, 0.084185, 0.124634, 0.139553, 0.35612, 0.35612, 0.137795, 0.134124]"
COCCN1C(=O)C2=C(CCCC2)C1c1cn(C)c2ccccc12,"[-0.133069, -0.305299, 0.040525, -0.05374, -0.18654, 0.488166, -0.683496, -0.114709, 0.056186, -0.156505, -0.119765, -0.119885, -0.131649, 0.0641, -0.101539, -0.106412, 0.035536, -0.223568, 0.096992, -0.192541, -0.117287, -0.135095, -0.139292, -0.033543, 0.094163, 0.094163, 0.094163, 0.064774, 0.064774, 0.08713, 0.08713, 0.092818, 0.092818, 0.074577, 0.074577, 0.073304, 0.073304, 0.084179, 0.084179, 0.097292, 0.144346, 0.118323, 0.118323, 0.118323, 0.121299, 0.106286, 0.102817, 0.109364]"
CN(C)C(=O)N(C)C(C(N)=O)c1cccc(F)c1,"[-0.21686, -0.197642, -0.21686, 0.588951, -0.673996, -0.15783, -0.226949, -0.055624, 0.61262, -0.680262, -0.675222, 0.090432, -0.164552, -0.050603, -0.239906, 0.308685, -0.169927, -0.275023, 0.107162, 0.107162, 0.107162, 0.107162, 0.107162, 0.107162, 0.110547, 0.110547, 0.110547, 0.115887, 0.388943, 0.388943, 0.111202, 0.117602, 0.14984, 0.153537]"
Cn1ccsc1=NC(=O)c1cc(C(N)=O)cs1,"[-0.221228, 0.019799, -0.04359, -0.25474, 0.028627, 0.290836, -0.574568, 0.612561, -0.620055, -0.154524, -0.092788, -0.070579, 0.626875, -0.69809, -0.723917, -0.160775, 0.167963, 0.127198, 0.127198, 0.127198, 0.164231, 0.188955, 0.140652, 0.396853, 0.396853, 0.199055]"
s1c2c(cc1C(n1cncc1)c1ccccc1)C=C(C([O-])=O)CC2,"[0.000599, -0.009304, 0.047629, -0.21126, -0.030769, 0.050923, 0.004376, 0.101967, -0.542477, -0.034169, -0.119689, 0.04703, -0.134163, -0.086461, -0.102973, -0.090981, -0.141236, -0.197611, -0.05758, 0.708859, -0.825981, -0.830436, -0.127417, -0.13371, 0.144422, 0.12012, 0.144102, 0.12694, 0.141292, 0.099198, 0.106075, 0.106723, 0.10878, 0.117573, 0.125368, 0.097084, 0.091295, 0.099868, 0.085993]"
CC(=O)NC1C(CO)OC(n2cnc3c(N)ncnc23)C1O,"[-0.490293, 0.65369, -0.64759, -0.432831, 0.048922, 0.12766, 0.085705, -0.633745, -0.364175, 0.23573, -0.12351, 0.149652, -0.461922, -0.045433, 0.453444, -0.629373, -0.583027, 0.290517, -0.54804, 0.287139, 0.132492, -0.6298, 0.158495, 0.158495, 0.158495, 0.351816, 0.083298, 0.084891, 0.068941, 0.068941, 0.439387, 0.086153, 0.14718, 0.385723, 0.385723, 0.087165, 0.072215, 0.387871]"
Cc1ccccc1CC(CNC(=O)C1(C)CCCO1)C(=O)[O-],"[-0.366328, 0.102761, -0.170118, -0.113123, -0.117235, -0.159073, 0.049063, -0.178106, -0.136388, 0.034729, -0.388815, 0.49705, -0.645381, 0.22843, -0.417183, -0.192994, -0.149263, 0.075559, -0.364195, 0.707746, -0.824251, -0.840581, 0.117518, 0.117518, 0.117518, 0.104922, 0.101756, 0.104817, 0.100446, 0.08473, 0.08473, 0.084051, 0.079825, 0.079825, 0.328282, 0.130021, 0.130021, 0.130021, 0.093007, 0.093007, 0.084935, 0.084935, 0.057906, 0.057906]"
CC([NH2+]C1CC[NH+](Cc2ccccn2)CC1)C1=CCCCC1,"[-0.39801, 0.152211, -0.27829, 0.167117, -0.221222, -0.031984, -0.004419, -0.132303, 0.231014, -0.184422, -0.02656, -0.148448, 0.1033, -0.409498, -0.031984, -0.221222, 0.012146, -0.148948, -0.116203, -0.121659, -0.119167, -0.162606, 0.129378, 0.129378, 0.129378, 0.104629, 0.34427, 0.34427, 0.108006, 0.126309, 0.126309, 0.120314, 0.120314, 0.325097, 0.142438, 0.142438, 0.142458, 0.12507, 0.129665, 0.096622, 0.120314, 0.120314, 0.126309, 0.126309, 0.106776, 0.078112, 0.078112, 0.069266, 0.069266, 0.069627, 0.069627, 0.085394, 0.085394]"
CC(C)C1CN(C(=O)c2c[nH]c(=O)c(Cl)c2)CC1[NH+](C)C,"[-0.363086, 0.089681, -0.363086, -0.083322, -0.058603, -0.137877, 0.502824, -0.650721, -0.14489, 0.096695, -0.273989, 0.512037, -0.685529, -0.017269, -0.088764, -0.090217, -0.085284, 0.057807, 0.051635, -0.249472, -0.249472, 0.109035, 0.109035, 0.109035, 0.049368, 0.109035, 0.109035, 0.109035, 0.09693, 0.084133, 0.084133, 0.152955, 0.392259, 0.161262, 0.11097, 0.11097, 0.112239, 0.334992, 0.147746, 0.147746, 0.147746, 0.147746, 0.147746, 0.147746]"
P([O-])([O-])(=O)CO[C@H](CO)Cn1ncc(N)nc1=O,"[1.338805, -1.002844, -0.997083, -1.02985, -0.230432, -0.254312, 0.128302, 0.054439, -0.548342, -0.111256, 0.036234, -0.125349, -0.167815, 0.478113, -0.630535, -0.5927, 0.596657, -0.592123, 0.049491, 0.0624, 0.034659, 0.063062, 0.053073, 0.360129, 0.100165, 0.104835, 0.120023, 0.350381, 0.351873]"
CCCC1(CC(=O)Nc2nccs2)CCOC(C)(C)C1,"[-0.32253, -0.071483, -0.196471, 0.182613, -0.336712, 0.613439, -0.547785, -0.425304, 0.348194, -0.511494, 0.049848, -0.254784, 0.039912, -0.234512, 0.079668, -0.393118, 0.393977, -0.431493, -0.431493, -0.284455, 0.098503, 0.098503, 0.098503, 0.065476, 0.065476, 0.074587, 0.074587, 0.137056, 0.137056, 0.381071, 0.119345, 0.175944, 0.089195, 0.089195, 0.058539, 0.058539, 0.120309, 0.120309, 0.120309, 0.120309, 0.120309, 0.120309, 0.09528, 0.09528]"
Nc1ncnc(NCC2CCN(c3ccccc3)C2)c1Cl,"[-0.659682, 0.446917, -0.598009, 0.294622, -0.557618, 0.382527, -0.361194, -0.003181, 0.003279, -0.166399, -0.012092, -0.176172, 0.177556, -0.224969, -0.084816, -0.161989, -0.084816, -0.224969, -0.05533, -0.196476, -0.076268, 0.380144, 0.380144, 0.084508, 0.30374, 0.066154, 0.066154, 0.072211, 0.087733, 0.087733, 0.061795, 0.061795, 0.11348, 0.106012, 0.103713, 0.106012, 0.11348, 0.072136, 0.072136]"
COc1cccc(OC)c1Cn1cnc2cccc(OC)c2c1=O,"[-0.130728, -0.214212, 0.232528, -0.277676, -0.030968, -0.279548, 0.239754, -0.200181, -0.131871, -0.177094, -0.032558, -0.111739, 0.237326, -0.51888, 0.260651, -0.218351, -0.018376, -0.262258, 0.282018, -0.196604, -0.141717, -0.242938, 0.523235, -0.61827, 0.106658, 0.106658, 0.106658, 0.126557, 0.110989, 0.126557, 0.106658, 0.106658, 0.106658, 0.101581, 0.101581, 0.105298, 0.123366, 0.121439, 0.139186, 0.110651, 0.110651, 0.110651]"
Cc1cc(N)n(-c2nc3ccccc3n2CC(C)C)n1,"[-0.388206, 0.293304, -0.463075, 0.378765, -0.666832, -0.02149, 0.384651, -0.573552, 0.152338, -0.175744, -0.118262, -0.115279, -0.173356, 0.0818, -0.087912, -0.05621, 0.102804, -0.362226, -0.362226, -0.40735, 0.132759, 0.132759, 0.132759, 0.176338, 0.349279, 0.349279, 0.123686, 0.106376, 0.108208, 0.120919, 0.08335, 0.08335, 0.050198, 0.1048, 0.1048, 0.1048, 0.1048, 0.1048, 0.1048]"
CS(=O)(=O)c1n[nH]c(NC(=O)C2CCC(F)(F)CC2)n1,"[-0.557331, 1.215191, -0.669171, -0.669171, 0.126981, -0.305441, -0.172164, 0.508782, -0.454077, 0.589605, -0.565483, -0.123412, -0.121673, -0.288178, 0.563244, -0.263979, -0.263979, -0.288178, -0.121673, -0.531314, 0.224392, 0.224392, 0.224392, 0.373222, 0.386939, 0.116602, 0.088598, 0.088598, 0.121773, 0.121773, 0.121773, 0.121773, 0.088598, 0.088598]"
NC(=[NH2+])c1ccc(Oc2ccc(C(N)=[NH2+])c(F)c2)c(F)c1,"[-0.629274, 0.554415, -0.63773, -0.024121, -0.110273, -0.168057, 0.144921, -0.218461, 0.308082, -0.241079, -0.046522, -0.199337, 0.57262, -0.623045, -0.624345, 0.306796, -0.148793, -0.339778, 0.209314, -0.13311, -0.227049, 0.415052, 0.415052, 0.418785, 0.418785, 0.138881, 0.154522, 0.14656, 0.145639, 0.413202, 0.413202, 0.41234, 0.41234, 0.195858, 0.17461]"
COC(=O)C1(N(C)C(=O)C(C)NC(=O)c2ccoc2)CCCCC1,"[-0.128979, -0.231262, 0.554854, -0.551627, 0.107024, -0.151337, -0.232094, 0.461933, -0.618968, 0.088363, -0.367312, -0.419313, 0.603846, -0.707762, -0.139165, -0.221658, 0.028251, -0.127108, 0.02795, -0.192357, -0.115783, -0.12807, -0.115783, -0.192357, 0.114803, 0.114803, 0.114803, 0.114933, 0.114933, 0.114933, 0.074449, 0.129432, 0.129432, 0.129432, 0.352566, 0.169232, 0.147535, 0.146886, 0.093233, 0.093233, 0.072613, 0.072613, 0.068581, 0.068581, 0.072613, 0.072613, 0.093233, 0.093233]"
CCc1oc2c(NC(=O)N3CCC([NH3+])C3)cc(Cl)cc2c1C,"[-0.318789, -0.142691, 0.17559, -0.207133, 0.081721, 0.193143, -0.423119, 0.634331, -0.665476, -0.207419, -0.013745, -0.20604, 0.213612, -0.478794, -0.082562, -0.282755, 0.157867, -0.153105, -0.225155, -0.016156, -0.035906, -0.329888, 0.1068, 0.1068, 0.1068, 0.100443, 0.100443, 0.324339, 0.083125, 0.083125, 0.109483, 0.109483, 0.084768, 0.399937, 0.399937, 0.399937, 0.09186, 0.09186, 0.136223, 0.137591, 0.11984, 0.11984, 0.11984]"
COC(=O)C1=Nn2c(nc3ccc(Cl)cc23)CC1,"[-0.130711, -0.231373, 0.578368, -0.561547, 0.111469, -0.257322, 0.062527, 0.325528, -0.551747, 0.144469, -0.132564, -0.181798, 0.161654, -0.143469, -0.236179, 0.086454, -0.198771, -0.1836, 0.120205, 0.120205, 0.120205, 0.140803, 0.138068, 0.15451, 0.133633, 0.133633, 0.138675, 0.138675]"
CC(O)Cc1ccc(-c2cc(F)c(F)cc2F)o1,"[-0.415678, 0.32695, -0.680471, -0.279527, 0.246632, -0.263563, -0.232762, 0.171946, -0.084658, -0.219178, 0.161209, -0.137097, 0.201286, -0.133681, -0.335722, 0.273236, -0.13921, -0.190655, 0.121298, 0.121298, 0.121298, 0.019171, 0.446976, 0.117504, 0.117504, 0.157422, 0.152722, 0.160365, 0.195381]"
CS(=O)(=O)c1ccc(N2CCC2)c(S(C)(=O)=O)c1,"[-0.555218, 1.211505, -0.692434, -0.692434, -0.146127, -0.025279, -0.171569, 0.220691, -0.198621, -0.021198, -0.172317, -0.021198, -0.195814, 1.217235, -0.550264, -0.685555, -0.685555, -0.048104, 0.212909, 0.212909, 0.212909, 0.139394, 0.150728, 0.083013, 0.083013, 0.095733, 0.095733, 0.083013, 0.083013, 0.208525, 0.208525, 0.208525, 0.134313]"
CCCc1c(O)oc2c(-c3ccccc3)n[nH]c(=O)c2c1=O,"[-0.328059, -0.074353, -0.10194, -0.252147, 0.485934, -0.469063, -0.198114, 0.249424, 0.062164, 0.034182, -0.131891, -0.090592, -0.091553, -0.095047, -0.127069, -0.184734, -0.18583, 0.552933, -0.657232, -0.266664, 0.452914, -0.604958, 0.098023, 0.098005, 0.097973, 0.069957, 0.069649, 0.084459, 0.084397, 0.479791, 0.112789, 0.10995, 0.110149, 0.112767, 0.121692, 0.372095]"
CCOc1cc2c(cc1OCC)C(C)(C)C[NH2+]C2C,"[-0.368745, 0.120061, -0.272767, 0.159247, -0.256367, -0.022197, -0.001545, -0.264, 0.147562, -0.23431, 0.120061, -0.368745, 0.177949, -0.390624, -0.390624, -0.067941, -0.222565, 0.16733, -0.400456, 0.115009, 0.115009, 0.115009, 0.063654, 0.063654, 0.13301, 0.122743, 0.063654, 0.063654, 0.115009, 0.115009, 0.115009, 0.11998, 0.11998, 0.11998, 0.11998, 0.11998, 0.11998, 0.112127, 0.112127, 0.369626, 0.369626, 0.092553, 0.13077, 0.13077, 0.13077]"
C=CCc1c(C)nn(CC(=O)[O-])c1-c1ccccc1,"[-0.362843, -0.02186, -0.131362, -0.112611, 0.207118, -0.376533, -0.521446, 0.167079, -0.214747, 0.718789, -0.838899, -0.777662, 0.027988, 0.04676, -0.125416, -0.096246, -0.099713, -0.095069, -0.131303, 0.136385, 0.136385, 0.087691, 0.094004, 0.094004, 0.12771, 0.12771, 0.12771, 0.128331, 0.128331, 0.110013, 0.110445, 0.108801, 0.110445, 0.110013]"
Cn1cc(C[NH+]2CCN3C(=O)C(=O)NCC3C2)c(-c2cccs2)n1,"[-0.259786, 0.253141, -0.119523, -0.084995, -0.069428, 0.001372, -0.074382, -0.044534, -0.146169, 0.411753, -0.625697, 0.472303, -0.66455, -0.359062, -0.040557, 0.074212, -0.111849, 0.116574, -0.024283, -0.151489, -0.11438, -0.186585, 0.058694, -0.446734, 0.13401, 0.13401, 0.13401, 0.178344, 0.137438, 0.137438, 0.333338, 0.132264, 0.132264, 0.122471, 0.122471, 0.390726, 0.111092, 0.111092, 0.10352, 0.155629, 0.155629, 0.113097, 0.131124, 0.165986]"
C[NH2+]CC(=O)c1c(C)n(C)c2c(OC)ccc(OC)c12,"[-0.203104, -0.122662, -0.139667, 0.461218, -0.565306, -0.245092, 0.241455, -0.411533, 0.028087, -0.222969, 0.006799, 0.164378, -0.20442, -0.136521, -0.234371, -0.243543, 0.195211, -0.194764, -0.130471, -0.096376, 0.131008, 0.135529, 0.133754, 0.356832, 0.352263, 0.13938, 0.130442, 0.144774, 0.137874, 0.142245, 0.120369, 0.122879, 0.125767, 0.10112, 0.112294, 0.10024, 0.131294, 0.128178, 0.101208, 0.099289, 0.106914]"
Cc1ccc(NC(C)CC#N)c(Br)c1,"[-0.368175, 0.138795, -0.148269, -0.20276, 0.182681, -0.45291, 0.226911, -0.399078, -0.245081, 0.402096, -0.569091, 0.006457, -0.130163, -0.202264, 0.116168, 0.116168, 0.116168, 0.115144, 0.12947, 0.292866, 0.066022, 0.120879, 0.120879, 0.120879, 0.160309, 0.160309, 0.125588]"
P(=O)(c1ncccc1)(c1ncccc1)CCCC,"[0.833677, -0.663434, 0.019266, -0.300121, 0.09367, -0.13937, -0.03897, -0.109101, 0.011182, -0.253058, 0.090414, -0.140326, -0.043455, -0.127865, -0.357921, -0.088204, -0.070719, -0.325196, 0.075496, 0.107023, 0.10327, 0.130873, 0.080989, 0.105598, 0.098974, 0.107605, 0.125451, 0.104485, 0.08466, 0.071233, 0.062438, 0.061041, 0.096355, 0.099405, 0.094633]"
C#CCN(CCC(=O)[O-])c1nc(-c2cccs2)cs1,"[-0.395481, -0.011831, 0.011695, -0.129855, -0.006942, -0.317028, 0.758909, -0.864857, -0.814628, 0.275066, -0.509324, 0.194916, -0.027822, -0.165733, -0.123535, -0.205139, 0.05932, -0.297952, 0.021077, 0.282513, 0.123256, 0.123256, 0.08791, 0.08791, 0.119919, 0.119919, 0.138394, 0.130377, 0.15971, 0.175983]"
CC(C)c1cnnn1CCCOc1ccc(N)cc1,"[-0.360246, 0.080856, -0.360246, 0.090826, -0.10277, -0.326683, -0.246634, 0.131193, -0.058515, -0.184293, 0.080463, -0.29738, 0.223662, -0.217815, -0.206927, 0.265505, -0.742933, -0.206927, -0.217815, 0.112693, 0.112693, 0.112693, 0.071659, 0.112693, 0.112693, 0.112693, 0.155263, 0.112683, 0.112683, 0.095474, 0.095474, 0.072015, 0.072015, 0.126179, 0.127601, 0.342849, 0.342849, 0.127601, 0.126179]"
Nc1c(N2CCCCC2)c(=O)[nH]c(=O)n1-c1ccccc1,"[-0.612547, 0.38655, -0.241149, -0.175544, -0.020754, -0.147142, -0.114559, -0.147142, -0.020754, 0.530031, -0.661908, -0.491124, 0.683159, -0.694902, -0.245537, 0.168124, -0.16494, -0.08242, -0.088997, -0.08242, -0.16494, 0.36641, 0.36641, 0.055852, 0.055852, 0.072514, 0.072514, 0.062991, 0.062991, 0.072514, 0.072514, 0.055852, 0.055852, 0.39062, 0.138986, 0.116934, 0.114189, 0.116934, 0.138986]"
Cc1cnc(N2CC3OCCN(S(=O)(=O)N(C)C)C3C2)nc1,"[-0.36641, 0.031751, 0.099555, -0.507143, 0.485901, -0.143503, -0.08335, 0.146587, -0.343402, 0.033396, -0.06396, -0.318112, 1.190043, -0.627052, -0.626523, -0.212096, -0.222607, -0.216977, 0.066737, -0.069933, -0.508592, 0.101239, 0.122028, 0.120162, 0.121674, 0.103321, 0.082684, 0.087055, 0.058356, 0.068842, 0.094048, 0.106647, 0.103771, 0.116752, 0.102603, 0.135709, 0.105533, 0.130621, 0.12, 0.102887, 0.081182, 0.086375, 0.104202]"
O=c1ccc2ccccc2n1OCc1ccccc1,"[-0.675386, 0.494384, -0.263365, -0.038737, 0.002622, -0.114497, -0.116882, -0.055837, -0.184676, 0.126389, 0.018336, -0.192665, -0.009492, 0.062033, -0.141152, -0.093497, -0.101043, -0.093497, -0.141152, 0.158399, 0.136197, 0.126024, 0.116065, 0.122603, 0.115466, 0.092675, 0.092675, 0.114183, 0.110042, 0.109558, 0.110042, 0.114183]"
O=C(N1C(=O)C(C)(C)[C@@H]1Cc1ccccc1)NCc1ccncc1,"[-0.677067, 0.682763, -0.302452, 0.510794, -0.535521, 0.082508, -0.372072, -0.371489, 0.091323, -0.219775, 0.118421, -0.155721, -0.092977, -0.116524, -0.096188, -0.159562, -0.436316, -0.007898, 0.130065, -0.187011, 0.111787, -0.434872, 0.114703, -0.189341, 0.120924, 0.122752, 0.125655, 0.127262, 0.119105, 0.120425, 0.077409, 0.102422, 0.097642, 0.110529, 0.103972, 0.106907, 0.106058, 0.111658, 0.316285, 0.089143, 0.088164, 0.140713, 0.09403, 0.093658, 0.137704]"
Cc1ccc(N2C(=O)CCC2(C)C(=O)NC2CCCC2)c(Cl)c1,"[-0.375946, 0.181865, -0.15491, -0.151006, 0.123407, -0.229529, 0.579437, -0.661745, -0.267772, -0.168362, 0.173418, -0.418512, 0.487249, -0.70359, -0.432785, 0.177044, -0.182265, -0.112878, -0.112878, -0.182265, 0.070926, -0.063964, -0.227053, 0.123301, 0.123301, 0.123301, 0.121936, 0.136692, 0.134035, 0.134035, 0.113023, 0.113023, 0.134169, 0.134169, 0.134169, 0.346368, 0.063141, 0.079326, 0.079326, 0.065044, 0.065044, 0.065044, 0.065044, 0.079326, 0.079326, 0.139973]"
Cc1nn(Cc2ccc(F)cc2)c(C(F)(F)F)c1C#N,"[-0.39682, 0.263481, -0.362345, 0.202979, -0.111478, 0.047653, -0.104962, -0.228558, 0.298932, -0.170936, -0.228558, -0.104962, -0.116754, 0.762614, -0.236331, -0.236331, -0.236331, -0.125542, 0.343703, -0.496567, 0.147012, 0.147012, 0.147012, 0.129559, 0.129559, 0.117374, 0.151107, 0.151107, 0.117374]"
Nc1cccc(-n2c(N3CC[NH2+]CC3)nc3ccccc23)c1,"[-0.72761, 0.321881, -0.241419, -0.060702, -0.231229, 0.203223, -0.159696, 0.421921, -0.213059, -0.051816, -0.030374, -0.192312, -0.030374, -0.051816, -0.621036, 0.159454, -0.172965, -0.1208, -0.106545, -0.179888, 0.099653, -0.309217, 0.359466, 0.359466, 0.127068, 0.111795, 0.119004, 0.098114, 0.098114, 0.11618, 0.11618, 0.376993, 0.376993, 0.11618, 0.11618, 0.098114, 0.098114, 0.123344, 0.106988, 0.106772, 0.119447, 0.150214]"
CC(C)(C)OC(=O)CC(C)(C#N)C(=O)N1CCOC(C)(C)C1,"[-0.434234, 0.452363, -0.434234, -0.434234, -0.343931, 0.666505, -0.567142, -0.346887, 0.083032, -0.387984, 0.317655, -0.500182, 0.471371, -0.610691, -0.133517, -0.076763, 0.053478, -0.378722, 0.370918, -0.430909, -0.430909, -0.122144, 0.127052, 0.127052, 0.127052, 0.127052, 0.127052, 0.127052, 0.127052, 0.127052, 0.127052, 0.159421, 0.159421, 0.143554, 0.143554, 0.143554, 0.095066, 0.095066, 0.082511, 0.082511, 0.125911, 0.125911, 0.125911, 0.125911, 0.125911, 0.125911, 0.106785, 0.106785]"
CCOC(=O)Nc1oc2ccccc2c(=O)c1C[NH+]1CCCCC1,"[-0.360987, 0.123226, -0.286797, 0.771509, -0.661905, -0.466485, 0.437114, -0.188661, 0.251931, -0.192112, -0.046651, -0.111171, -0.073849, -0.136947, 0.420032, -0.569086, -0.286562, -0.052442, -0.01938, -0.036215, -0.151691, -0.125261, -0.151691, -0.036215, 0.121687, 0.121687, 0.121687, 0.077271, 0.077271, 0.368702, 0.141014, 0.12408, 0.123245, 0.117366, 0.13868, 0.13868, 0.302756, 0.112326, 0.112326, 0.09396, 0.09396, 0.075514, 0.075514, 0.09396, 0.09396, 0.112326, 0.112326]"
CN(c1ccccc1)c1nc2ccc(N)cc2cc1C#N,"[-0.210401, -0.191931, 0.173189, -0.181221, -0.081295, -0.114989, -0.081295, -0.181221, 0.306555, -0.45991, 0.201731, -0.162431, -0.159211, 0.295337, -0.710212, -0.281802, 0.032587, -0.076105, -0.08738, 0.339373, -0.525474, 0.107122, 0.107122, 0.107122, 0.124675, 0.110007, 0.107374, 0.110007, 0.124675, 0.123563, 0.132856, 0.355455, 0.355455, 0.138509, 0.152163]"
s1c2c(nc1NC(=O)/C(C#N)=C/N(C)C)cccc2,"[-0.012171, -0.035171, 0.200176, -0.53842, 0.373262, -0.402353, 0.553589, -0.599437, -0.28276, 0.344453, -0.573703, 0.093984, 0.10283, -0.250358, -0.246323, -0.175467, -0.097112, -0.109697, -0.128653, 0.36551, 0.139252, 0.128263, 0.125957, 0.14305, 0.133896, 0.14211, 0.134257, 0.125734, 0.108338, 0.111914, 0.125051]"
Cc1cc2nc(N)nn2cc1N(C)Cc1ccccc1,"[-0.363563, 0.129125, -0.271741, 0.30708, -0.696929, 0.572681, -0.721279, -0.575161, 0.190887, -0.100902, 0.050325, -0.155241, -0.230792, -0.06994, 0.08396, -0.151154, -0.096713, -0.109606, -0.096713, -0.151154, 0.123719, 0.123719, 0.123719, 0.15503, 0.391998, 0.391998, 0.154519, 0.102543, 0.102543, 0.102543, 0.077242, 0.077242, 0.106492, 0.10664, 0.103754, 0.10664, 0.106492]"
Cc1cc(C)n(-c2nc(C)c(Br)c(N(C)CCO)n2)n1,"[-0.391637, 0.307302, -0.36681, 0.246448, -0.396819, 0.038549, 0.484691, -0.425878, 0.354336, -0.415977, -0.141103, -0.034167, 0.36038, -0.218848, -0.212552, -0.069814, 0.107087, -0.638262, -0.539236, -0.475415, 0.136389, 0.136389, 0.136389, 0.172661, 0.134256, 0.134256, 0.134256, 0.144857, 0.144857, 0.144857, 0.102668, 0.102668, 0.102668, 0.076055, 0.076055, 0.054631, 0.054631, 0.439182]"
P(=O)(OCC)(OCC)Cc1c(CO)c(O)c(C)nc1,"[1.247328, -0.805066, -0.446288, 0.151292, -0.370202, -0.446288, 0.151292, -0.370202, -0.469818, 0.076719, -0.103809, 0.086267, -0.532757, 0.180412, -0.485226, 0.205689, -0.386154, -0.398024, -0.003747, 0.069361, 0.069361, 0.117594, 0.117594, 0.117594, 0.069361, 0.069361, 0.117594, 0.117594, 0.117594, 0.157794, 0.157794, 0.085384, 0.085384, 0.399222, 0.380724, 0.126456, 0.126456, 0.126456, 0.089904]"
CCOC(=O)C(C)(C)n1nc(C#N)cc1-c1cccs1,"[-0.361555, 0.120214, -0.245276, 0.556982, -0.602193, 0.173924, -0.405383, -0.405478, 0.115578, -0.327446, 0.130128, 0.314436, -0.480836, -0.273244, 0.123138, -0.044164, -0.141786, -0.113651, -0.183414, 0.072989, 0.119983, 0.119983, 0.119983, 0.077545, 0.077545, 0.137213, 0.137213, 0.137213, 0.137213, 0.137213, 0.137213, 0.190477, 0.145439, 0.13504, 0.167759]"
CC(C)(C)OC(=O)N1CCCC2(CC1)CC2C(F)F,"[-0.431378, 0.457599, -0.431378, -0.431378, -0.349623, 0.687489, -0.686075, -0.255274, -0.002213, -0.135893, -0.177457, 0.140356, -0.191618, -0.009655, -0.287737, -0.216401, 0.445155, -0.24697, -0.24697, 0.124764, 0.124764, 0.124764, 0.124764, 0.124764, 0.124764, 0.124764, 0.124764, 0.124764, 0.065657, 0.065657, 0.087655, 0.087655, 0.083062, 0.083062, 0.096171, 0.096171, 0.078161, 0.078161, 0.128816, 0.128816, 0.120791, 0.046718]"
Cc1nn(C)c(NC23CC4CC(CC(C4)C2)C3)c1N,"[-0.36663, 0.14864, -0.546924, 0.154548, -0.236286, 0.132572, -0.515635, 0.274294, -0.235832, 0.049947, -0.194034, 0.050825, -0.19341, 0.050852, -0.193655, -0.229838, -0.247577, 0.027965, -0.683477, 0.123864, 0.128376, 0.126818, 0.123338, 0.117869, 0.11366, 0.296018, 0.078353, 0.087408, 0.047067, 0.070959, 0.072237, 0.046823, 0.074159, 0.071597, 0.048463, 0.071703, 0.073027, 0.081768, 0.081697, 0.078323, 0.08974, 0.335992, 0.314393]"
CSc1nnc(N)n1CC(=O)Nc1oc(C)c(C)c1C#N,"[-0.341415, -0.019774, 0.204575, -0.40606, -0.521778, 0.50455, -0.693904, -0.120548, -0.186284, 0.597476, -0.595182, -0.418031, 0.372212, -0.202883, 0.203593, -0.395414, -6.3e-05, -0.341646, -0.22817, 0.373483, -0.554738, 0.173125, 0.142856, 0.142386, 0.399523, 0.376539, 0.16355, 0.170513, 0.392702, 0.135208, 0.151934, 0.137523, 0.126328, 0.126158, 0.131658]"
CC[NH+](C(C)(C)C)C(C)(C)C(=O)N1CC[NH2+]CC1,"[-0.353744, 0.017572, -0.145446, 0.368524, -0.42719, -0.426215, -0.428413, 0.224201, -0.436668, -0.423746, 0.423074, -0.589111, -0.133184, -0.072272, -0.027035, -0.195889, -0.034894, -0.044736, 0.121776, 0.121776, 0.121776, 0.108618, 0.108618, 0.302358, 0.137565, 0.137565, 0.137565, 0.137565, 0.137565, 0.137565, 0.137565, 0.137565, 0.137565, 0.148267, 0.148267, 0.148267, 0.148267, 0.148267, 0.148267, 0.108021, 0.108021, 0.124307, 0.124307, 0.381628, 0.381628, 0.124307, 0.124307, 0.108021, 0.108021]"
COCC(NC(=O)c1ccc(C(C)C)nc1)C(N)=O,"[-0.132064, -0.268757, 0.013887, 0.011706, -0.41644, 0.564283, -0.66911, -0.106535, -0.040652, -0.178177, 0.25772, 0.053601, -0.35646, -0.35646, -0.452321, 0.099118, 0.617194, -0.684315, -0.690772, 0.094876, 0.094876, 0.094876, 0.076269, 0.076269, 0.104058, 0.34794, 0.131881, 0.136846, 0.059097, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.103357, 0.378354, 0.378354]"
O=C(c1ccc(OCC2CC2)nc1)N1CCn2c(cccc2=O)C1,"[-0.672507, 0.508897, -0.12433, -0.024897, -0.263624, 0.432317, -0.299257, 0.058826, -0.034734, -0.239281, -0.239281, -0.498377, 0.115948, -0.125177, -0.057203, -0.045595, -0.085901, 0.198859, -0.253541, 0.01317, -0.291802, 0.514772, -0.723001, -0.097664, 0.151256, 0.15774, 0.080944, 0.080944, 0.091909, 0.114069, 0.114069, 0.114069, 0.114069, 0.112247, 0.099896, 0.099896, 0.11749, 0.11749, 0.147088, 0.130844, 0.148772, 0.120295, 0.120295]"
S=c1[nH]c(C)cc2c1C(=O)N/C2=C\c1oc(C)cc1,"[-0.778558, 0.344578, -0.258911, 0.364224, -0.429362, -0.264519, 0.096002, -0.208233, 0.585175, -0.656034, -0.40801, 0.169714, -0.242518, 0.217594, -0.22377, 0.311043, -0.421248, -0.2777, -0.21232, 0.374459, 0.157517, 0.156496, 0.149572, 0.16902, 0.360362, 0.166204, 0.147563, 0.141223, 0.141323, 0.164077, 0.165038]"
Cn1ccc(OS(=O)(=O)C=Cc2ccccc2)n1,"[-0.260543, 0.238375, -0.056549, -0.380479, 0.388741, -0.371758, 1.294041, -0.604372, -0.604372, -0.360349, 0.019871, 0.079597, -0.129187, -0.095353, -0.081337, -0.095353, -0.129187, -0.539257, 0.130934, 0.130934, 0.130934, 0.160538, 0.172845, 0.218588, 0.144625, 0.126202, 0.115625, 0.114419, 0.115625, 0.126202]"
COc1cccc(C(C)(CO)Cc2cccnc2)c1,"[-0.127917, -0.25374, 0.268881, -0.25049, -0.063734, -0.201357, 0.082858, 0.126373, -0.386976, 0.079821, -0.608488, -0.230564, 0.073168, -0.086406, -0.140757, 0.092281, -0.435419, 0.053038, -0.294645, 0.105256, 0.105256, 0.105256, 0.127985, 0.108631, 0.11312, 0.112768, 0.112768, 0.112768, 0.052352, 0.052352, 0.430023, 0.098489, 0.098489, 0.121126, 0.127732, 0.090538, 0.099164, 0.130001]"
CNC(=O)c1[nH]nc2c1C(Cn1c(=O)oc3ccccc13)CC(=O)N2,"[-0.156661, -0.34272, 0.539024, -0.669196, 0.006257, -0.102893, -0.446514, 0.295193, -0.167147, 0.034635, -0.050347, -0.167259, 0.667388, -0.634092, -0.274972, 0.173817, -0.185707, -0.10117, -0.10192, -0.168526, 0.071937, -0.312085, 0.642415, -0.686705, -0.41157, 0.108086, 0.108086, 0.108086, 0.363738, 0.369923, 0.08149, 0.107764, 0.107764, 0.152539, 0.113119, 0.115464, 0.148007, 0.138233, 0.138233, 0.388282]"
Cc1csc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)n1,"[-0.392268, 0.294068, -0.291676, 0.084246, 0.162061, 0.02369, 0.009989, -0.360597, 0.247164, -0.095753, -0.015462, -0.424762, 0.243694, -0.262583, -0.101938, -0.507812, 0.452797, -0.646754, -0.185004, 0.344192, -0.545306, -0.459464, 0.132853, 0.132853, 0.132853, 0.190208, 0.12237, 0.12237, 0.12237, 0.135855, 0.134148, 0.134148, 0.134148, 0.169903, 0.3817, 0.3817]"
CC1OC2=C(CCCC2)C(C#N)(C#N)C1(C#N)C(N)=O,"[-0.406364, 0.220712, -0.2642, 0.237211, -0.159283, -0.136953, -0.119416, -0.116173, -0.197725, 0.064534, 0.293996, -0.425298, 0.293996, -0.425298, -0.116073, 0.285273, -0.411533, 0.601372, -0.643598, -0.59838, 0.139384, 0.139384, 0.139384, 0.102751, 0.087236, 0.087236, 0.079713, 0.079713, 0.078587, 0.078587, 0.109371, 0.109371, 0.396242, 0.396242]"
COC(=O)c1cc2c(oc1=O)CC(C)(C)CC2=O,"[-0.128526, -0.242026, 0.632797, -0.599446, -0.262457, 0.05764, -0.214009, 0.392765, -0.224086, 0.615237, -0.580877, -0.311084, 0.260782, -0.391825, -0.394972, -0.333096, 0.519226, -0.569462, 0.112217, 0.123618, 0.114093, 0.149466, 0.145995, 0.155391, 0.11871, 0.117667, 0.113721, 0.12016, 0.1214, 0.109298, 0.14556, 0.126124]"
Cc1cc(C(F)(F)Cl)n2ncc(-c3ccccn3)c2n1,"[-0.417219, 0.374482, -0.250761, 0.040633, 0.57357, -0.196676, -0.184754, -0.172449, 0.126618, -0.354941, 0.034539, -0.180389, 0.259693, -0.18352, -0.028443, -0.162848, 0.100952, -0.439736, 0.257542, -0.393878, 0.144148, 0.144148, 0.144148, 0.181288, 0.135824, 0.110635, 0.121141, 0.124849, 0.091405]"
COc1ccc(OCCn2ccc(CC[NH3+])c2)cc1,"[-0.127653, -0.263102, 0.231876, -0.196293, -0.215653, 0.230583, -0.28429, 0.045699, -0.063455, 0.038713, -0.112665, -0.304429, 0.013133, -0.180755, 0.060018, -0.459597, -0.178327, -0.18911, -0.21616, 0.103869, 0.103869, 0.103869, 0.131283, 0.131403, 0.074502, 0.074502, 0.102516, 0.102516, 0.129746, 0.139474, 0.097193, 0.097193, 0.086032, 0.086032, 0.401723, 0.401723, 0.401723, 0.139613, 0.131403, 0.131283]"
O1[C@H](n2c3ncnc(N)c3nc2C=C)CC[C@H]1CO,"[-0.380852, 0.325722, -0.183969, 0.292133, -0.549343, 0.287847, -0.586131, 0.452912, -0.624974, -0.037903, -0.492799, 0.326419, -0.137622, -0.243921, -0.215238, -0.1893, 0.173795, 0.063504, -0.629529, 0.051814, 0.086122, 0.383882, 0.383882, 0.119701, 0.142785, 0.142785, 0.113828, 0.113828, 0.098188, 0.098188, 0.051152, 0.061161, 0.061161, 0.440769]"
CC1(C)CC(CC#N)(Cc2ccccc2Cl)CCO1,"[-0.43109, 0.398604, -0.43109, -0.283514, 0.186005, -0.256739, 0.406681, -0.571226, -0.228039, 0.049627, -0.132451, -0.100858, -0.082478, -0.162416, 0.094384, -0.112373, -0.236519, 0.074124, -0.386365, 0.122626, 0.122626, 0.122626, 0.122626, 0.122626, 0.122626, 0.098536, 0.098536, 0.152686, 0.152686, 0.096395, 0.096395, 0.119576, 0.111687, 0.117145, 0.129601, 0.091532, 0.091532, 0.056835, 0.056835]"
CCCC(c1ccccn1)N(C)C(=O)c1csc(-c2ccco2)n1,"[-0.324179, -0.06396, -0.18693, 0.046652, 0.219351, -0.176952, -0.022648, -0.145749, 0.107374, -0.44447, -0.117108, -0.232578, 0.493065, -0.663921, 0.096849, -0.246694, 0.114022, 0.124553, 0.136469, -0.186506, -0.197071, 0.056235, -0.158057, -0.418246, 0.099622, 0.099622, 0.099622, 0.067549, 0.067549, 0.089398, 0.089398, 0.074621, 0.132649, 0.118882, 0.127594, 0.092262, 0.122512, 0.122512, 0.122512, 0.206211, 0.160712, 0.158033, 0.139238]"
COc1ccc(Br)c(C(=O)C2CC2)c1F,"[-0.131728, -0.212801, 0.151728, -0.183725, -0.127685, 0.072838, -0.103114, -0.188441, 0.513071, -0.521748, -0.153834, -0.215762, -0.197055, 0.174914, -0.121586, 0.109377, 0.108918, 0.118211, 0.149101, 0.139832, 0.144765, 0.115245, 0.123529, 0.124667, 0.111287]"
CC(C)c1c(C(N)=[NH2+])oc2c(Cl)cc(Cl)cc12,"[-0.360936, 0.10905, -0.360936, -0.020561, 0.016439, 0.526823, -0.597322, -0.624935, -0.17338, 0.142992, 0.078654, -0.078143, -0.213163, 0.163049, -0.125916, -0.189511, -0.003326, 0.114359, 0.114359, 0.114359, 0.057556, 0.114359, 0.114359, 0.114359, 0.409718, 0.409718, 0.416071, 0.416071, 0.167593, 0.14824]"
Cc1nc(C(=O)[O-])c(C2CCCC2)c(C(F)(F)F)n1,"[-0.445993, 0.512961, -0.474105, 0.142008, 0.659032, -0.78311, -0.761876, -0.006949, 0.010449, -0.157277, -0.120143, -0.120143, -0.157277, 0.045066, 0.743768, -0.243933, -0.243933, -0.243933, -0.448019, 0.148004, 0.148004, 0.148004, 0.068379, 0.075064, 0.075064, 0.07019, 0.07019, 0.07019, 0.07019, 0.075064, 0.075064]"
O=c1[nH]c2ccc(F)cc2n1C1(c2ccccc2)CC1,"[-0.695295, 0.639381, -0.431261, 0.132954, -0.155427, -0.254732, 0.288005, -0.170659, -0.31892, 0.127322, -0.225609, 0.210271, 0.024294, -0.132185, -0.096805, -0.106846, -0.096805, -0.132185, -0.263298, -0.263298, 0.400329, 0.142755, 0.145809, 0.1612, 0.106143, 0.108141, 0.108745, 0.108141, 0.106143, 0.133423, 0.133423, 0.133423, 0.133423]"
COc1nccc(I)c1NC(=O)C(C)(C)C,"[-0.130326, -0.201312, 0.359626, -0.464961, 0.135126, -0.206585, 0.03844, -0.039697, 0.052707, -0.419025, 0.547154, -0.659625, 0.149573, -0.376593, -0.376593, -0.376593, 0.108047, 0.108047, 0.108047, 0.106095, 0.142879, 0.348468, 0.116345, 0.116345, 0.116345, 0.116345, 0.116345, 0.116345, 0.116345, 0.116345, 0.116345]"
CC(Cc1ccco1)(C(=O)[O-])c1ccccc1Cl,"[-0.362363, 0.038602, -0.245095, 0.239944, -0.265764, -0.21546, 0.000237, -0.18462, 0.678681, -0.817377, -0.831813, 0.009171, -0.12478, -0.103168, -0.08494, -0.164816, 0.100173, -0.104443, 0.116665, 0.116665, 0.116665, 0.10162, 0.10162, 0.154725, 0.144939, 0.12217, 0.11258, 0.107902, 0.113723, 0.128557]"
CCC1(CNC(=O)c2ccc(OC)c(Br)n2)CC1,"[-0.318014, -0.11609, 0.12189, -0.013853, -0.375699, 0.530329, -0.68194, 0.10387, -0.122917, -0.156382, 0.194519, -0.204057, -0.13324, 0.164597, -0.112064, -0.398937, -0.266437, -0.266437, 0.1005, 0.1005, 0.1005, 0.069502, 0.069502, 0.078878, 0.078878, 0.339448, 0.144149, 0.160662, 0.115378, 0.115378, 0.115378, 0.115553, 0.115553, 0.115553, 0.115553]"
Cc1cnn(C)c1C(=O)Nc1nc2c(F)cccc2s1,"[-0.364581, 0.068263, -0.076258, -0.376836, 0.238771, -0.259185, -0.122626, 0.555396, -0.560253, -0.393542, 0.362398, -0.483324, 0.076785, 0.231283, -0.147325, -0.238903, -0.06919, -0.150334, -0.002957, 0.010355, 0.132833, 0.132833, 0.132833, 0.14592, 0.134359, 0.134359, 0.134359, 0.350829, 0.152457, 0.120994, 0.130285]"
O=C(n1c2c(cc(OC)cc2)c(CCN(C(=O)C)C(=O)C)c1)C,"[-0.638699, 0.636014, -0.123669, 0.096966, -0.004452, -0.257759, 0.256117, -0.252073, -0.129905, -0.235827, -0.15341, 0.018029, -0.183447, -0.033902, -0.246013, 0.651554, -0.623297, -0.501981, 0.651554, -0.623297, -0.501981, -0.095649, -0.491582, 0.134757, 0.105511, 0.105511, 0.105511, 0.131937, 0.131146, 0.105418, 0.105418, 0.098091, 0.098091, 0.169795, 0.169795, 0.169795, 0.169795, 0.169795, 0.169795, 0.136637, 0.169969, 0.169969, 0.169969]"
[O-]C(=O)C1(C)C(c2cc3c(cc(OC)cc3)cc2)=CCC1,"[-0.834743, 0.680967, -0.818264, 0.028742, -0.363664, 0.005025, 0.057091, -0.186656, 0.044133, 0.084143, -0.288961, 0.263426, -0.253513, -0.130802, -0.224842, -0.110342, -0.15177, -0.131476, -0.177021, -0.111755, -0.148597, 0.106573, 0.100835, 0.109273, 0.109841, 0.132514, 0.102652, 0.112992, 0.103449, 0.12758, 0.11768, 0.116106, 0.10502, 0.111884, 0.076414, 0.072749, 0.085121, 0.078197]"
Cc1nc(-c2c(N)cccc2F)sc1C(=O)[O-],"[-0.380906, 0.304054, -0.48612, 0.220746, -0.242147, 0.314346, -0.674989, -0.258764, -0.034424, -0.298893, 0.291361, -0.155836, 0.044086, -0.227902, 0.712029, -0.783401, -0.833756, 0.129371, 0.129371, 0.129371, 0.354704, 0.354704, 0.131424, 0.116332, 0.145241]"
CS(=O)(=O)c1ccccc1C(=O)NC1CC2CC1C1CCCC21,"[-0.558076, 1.218855, -0.688416, -0.688416, -0.136249, -0.078451, -0.080326, -0.054679, -0.109424, -0.028318, 0.535218, -0.665314, -0.415311, 0.148204, -0.220513, -0.007367, -0.200381, -0.073062, -0.016384, -0.144371, -0.12225, -0.149784, -0.017888, 0.213389, 0.213389, 0.213389, 0.131686, 0.128807, 0.125829, 0.140613, 0.342347, 0.056494, 0.08933, 0.08933, 0.061734, 0.092528, 0.092528, 0.073827, 0.047827, 0.068129, 0.068129, 0.060712, 0.060712, 0.067345, 0.067345, 0.047285]"
O=c1cc(-c2ccccc2)nc(N2CCN=C2c2ccccc2)[nH]1,"[-0.718547, 0.6179, -0.42268, 0.302661, 0.025519, -0.100437, -0.097095, -0.091121, -0.099704, -0.127368, -0.489788, 0.502255, -0.205666, -0.042806, 0.02101, -0.529678, 0.354361, -0.003397, -0.115398, -0.084342, -0.088561, -0.08795, -0.118197, -0.423756, 0.163086, 0.110695, 0.109902, 0.106854, 0.109902, 0.110695, 0.100096, 0.100096, 0.091061, 0.091061, 0.112683, 0.109744, 0.106854, 0.109744, 0.112683, 0.377634]"
CSc1nc(N2CC(C)=C(C)CS2=O)ns1,"[-0.363039, 0.052726, 0.133672, -0.481311, 0.519559, -0.283582, -0.042661, 0.035795, -0.362148, 0.083673, -0.363364, -0.313471, 0.719031, -0.663824, -0.556637, 0.156166, 0.159098, 0.159098, 0.159098, 0.095991, 0.095991, 0.121697, 0.121697, 0.121697, 0.121909, 0.121909, 0.121909, 0.164661, 0.164661]"
COc1cccc(C(C)N(Cc2ccncc2)c2cnn(C)c2)c1,"[-0.127449, -0.255224, 0.269666, -0.255027, -0.056009, -0.190382, 0.07315, 0.125079, -0.375342, -0.184644, -0.074811, 0.143442, -0.191059, 0.114963, -0.456513, 0.108622, -0.198432, 0.084114, -0.120753, -0.449411, 0.250664, -0.258742, -0.21374, -0.27483, 0.101411, 0.112369, 0.101299, 0.127894, 0.107463, 0.104198, 0.063509, 0.115382, 0.118011, 0.124785, 0.098834, 0.095518, 0.120103, 0.090267, 0.092444, 0.132339, 0.129747, 0.125072, 0.121057, 0.142628, 0.155869, 0.132469]"
CC(C)CC1(C(=O)Oc2ccc(N3CCCC3=O)cc2)CCC1,"[-0.366411, 0.135018, -0.366411, -0.203791, 0.01892, 0.612598, -0.595178, -0.289518, 0.243883, -0.18676, -0.16398, 0.177855, -0.172091, -0.020336, -0.12216, -0.268276, 0.559137, -0.663368, -0.16398, -0.18676, -0.181422, -0.12816, -0.181422, 0.103581, 0.103581, 0.103581, 0.046108, 0.103581, 0.103581, 0.103581, 0.085694, 0.085694, 0.148352, 0.130197, 0.083207, 0.083207, 0.089789, 0.089789, 0.12765, 0.12765, 0.130197, 0.148352, 0.089253, 0.089253, 0.079114, 0.079114, 0.089253, 0.089253]"
[O-]C(=O)C/C=C1\C(=C(C)C)CC[C@@H]2[C@@H]1OC(=O)[C@H]2CC(=O)C,"[-0.852553, 0.754695, -0.832802, -0.275163, -0.102069, -0.028732, -0.042184, 0.152227, -0.374912, -0.376158, -0.153499, -0.141581, -0.063198, 0.144448, -0.33321, 0.626581, -0.58384, -0.135964, -0.280461, 0.60366, -0.604977, -0.487651, 0.098344, 0.122489, 0.091131, 0.116127, 0.106144, 0.116095, 0.113242, 0.11817, 0.118498, 0.079105, 0.088032, 0.084442, 0.083133, 0.086438, 0.071336, 0.135208, 0.156362, 0.123169, 0.164213, 0.148375, 0.167287]"
CCC1([NH2+]C(C)c2ccc(-n3cnnn3)cc2)CCC1,"[-0.314727, -0.171374, 0.273029, -0.30299, 0.152547, -0.397967, 0.033076, -0.111944, -0.16988, 0.142479, 0.110609, 0.096589, -0.332834, -0.122216, -0.136324, -0.150087, -0.112227, -0.233514, -0.116916, -0.226149, 0.112592, 0.103823, 0.10389, 0.099367, 0.087955, 0.356577, 0.34778, 0.097899, 0.139481, 0.13017, 0.137907, 0.138849, 0.158359, 0.20963, 0.127723, 0.13653, 0.104198, 0.120811, 0.082928, 0.079753, 0.099088, 0.115513]"
CC1Sc2ccc(C(C(=O)[O-])C(C)C)cc2NC1=O,"[-0.338798, -0.06551, -0.105786, -0.046593, -0.122676, -0.154241, 0.119601, -0.19199, 0.707624, -0.782751, -0.866508, 0.133256, -0.365995, -0.365995, -0.241977, 0.195332, -0.407224, 0.577685, -0.656961, 0.122674, 0.122674, 0.122674, 0.127834, 0.121757, 0.115024, 0.080522, 0.044292, 0.102166, 0.102166, 0.102166, 0.102166, 0.102166, 0.102166, 0.13884, 0.370221]"
O=C([O-])C(Cn1cc(C(F)(F)F)cn1)[NH2+]C1CC1,"[-0.776157, 0.678039, -0.773361, -0.020226, -0.103935, 0.181724, -0.069058, -0.273806, 0.798448, -0.267654, -0.256331, -0.262717, 0.001461, -0.328295, -0.214715, 0.103351, -0.257857, -0.264177, 0.138689, 0.133631, 0.133631, 0.178022, 0.149963, 0.362963, 0.362963, 0.10797, 0.134358, 0.134358, 0.134358, 0.134358]"
CC(O)Cc1nsc(NC(=O)c2ccccc2Cl)n1,"[-0.418173, 0.338214, -0.66708, -0.300233, 0.447576, -0.523201, 0.149037, 0.35738, -0.40423, 0.577679, -0.542455, -0.120753, -0.087902, -0.096916, -0.060458, -0.154548, 0.136002, -0.112764, -0.522694, 0.124311, 0.124311, 0.124311, 0.029159, 0.437823, 0.123946, 0.123946, 0.390568, 0.138116, 0.121973, 0.124237, 0.142819]"
[O-]C(=O)C(NC(=O)C)(C(=O)OCC)Cc1occc1,"[-0.801551, 0.661332, -0.758232, 0.041434, -0.446448, 0.666878, -0.666153, -0.491325, 0.570637, -0.592282, -0.266014, 0.129733, -0.365326, -0.254537, 0.229128, -0.186963, 0.008779, -0.204145, -0.260142, 0.32807, 0.160759, 0.1605, 0.148103, 0.069969, 0.077012, 0.12056, 0.122262, 0.117658, 0.127218, 0.122411, 0.125668, 0.146371, 0.158637]"
O=C(OC)C1=C2Nc3c(cccc3)[C@]23[C@H]2[N@@H+](CC3)CCC[C@@]2(CC)C1,"[-0.622614, 0.593938, -0.240315, -0.129649, -0.217265, 0.206737, -0.382643, 0.192888, -0.058608, -0.129801, -0.134718, -0.091398, -0.202683, 0.029864, 0.03357, -0.029219, -0.039472, -0.201314, -0.032773, -0.15245, -0.183887, 0.104242, -0.141231, -0.32552, -0.179239, 0.119064, 0.107254, 0.104685, 0.333947, 0.130609, 0.104995, 0.108573, 0.134847, 0.110438, 0.340436, 0.119105, 0.12638, 0.106567, 0.127633, 0.116497, 0.108761, 0.103306, 0.091589, 0.086353, 0.093974, 0.080903, 0.079854, 0.108706, 0.102975, 0.106427, 0.091401, 0.08828]"
Nc1cc(Br)c(Br)c(Br)c1,"[-0.665866, 0.349256, -0.281411, 0.102253, -0.110905, -0.045361, -0.108697, 0.101434, -0.110674, -0.28199, 0.370324, 0.370324, 0.155657, 0.155657]"
C[NH+]1Cc2c(coc2Br)C(C(F)(F)F)C1,"[-0.244159, 0.041846, -0.042414, -0.082377, -0.027513, -0.022206, -0.145922, 0.135147, -0.048053, -0.212901, 0.768728, -0.252772, -0.252772, -0.252772, -0.055551, 0.14951, 0.14951, 0.14951, 0.347493, 0.138903, 0.138903, 0.158052, 0.183433, 0.139187, 0.139187]"
CC(C)(C)n1nc(Cc2cccs2)nc1C1COCCO1,"[-0.418924, 0.345982, -0.418924, -0.418924, 0.072265, -0.403093, 0.345749, -0.22804, 0.045991, -0.196461, -0.120315, -0.20019, 0.032881, -0.559465, 0.240625, 0.07573, 0.006438, -0.328107, 0.02201, 0.017642, -0.316476, 0.127718, 0.127718, 0.127718, 0.127718, 0.127718, 0.127718, 0.127718, 0.127718, 0.127718, 0.133526, 0.133526, 0.139144, 0.128765, 0.159228, 0.074558, 0.081296, 0.081296, 0.079007, 0.079007, 0.082395, 0.082395]"
Ic1cncn1Cc1ccccc1,"[-0.025374, 0.00606, -0.060244, -0.508133, 0.097544, 0.015854, -0.078594, 0.071455, -0.148792, -0.092789, -0.100749, -0.092789, -0.148792, 0.141767, 0.155527, 0.114423, 0.114423, 0.111062, 0.106465, 0.104148, 0.106465, 0.111062]"
C[NH+](Cc1ccc(Br)cc1)C(F)(F)F,"[-0.257472, -0.140964, -0.104019, 0.068215, -0.118672, -0.136566, 0.11783, -0.136863, -0.136566, -0.118672, 0.862532, -0.215593, -0.215593, -0.215593, 0.170724, 0.170724, 0.170724, 0.369396, 0.156633, 0.156633, 0.140743, 0.135839, 0.135839, 0.140743]"
C=C(C)CN(c1cccc(Br)c1)S(C)(=O)=O,"[-0.410482, 0.198545, -0.385389, -0.058126, -0.34127, 0.197905, -0.17269, -0.052583, -0.145721, 0.128507, -0.142002, -0.213458, 1.249505, -0.562403, -0.648264, -0.649486, 0.141682, 0.142038, 0.123691, 0.123635, 0.115788, 0.101324, 0.084526, 0.134426, 0.11941, 0.134659, 0.144967, 0.207737, 0.21473, 0.2188]"
COCC1(C(=O)N2CC=C(n3c(=O)[nH]c4ccccc34)CC2)CCC1,"[-0.136847, -0.262457, 0.023256, 0.015142, 0.47969, -0.656135, -0.1524, -0.004304, -0.219912, 0.172846, -0.195617, 0.640949, -0.711063, -0.419678, 0.153302, -0.1902, -0.116432, -0.114756, -0.182638, 0.087791, -0.22124, -0.024073, -0.180208, -0.139472, -0.18125, 0.090879, 0.090879, 0.090879, 0.056551, 0.056551, 0.094344, 0.094344, 0.136447, 0.397545, 0.137032, 0.109428, 0.108468, 0.133, 0.113641, 0.113641, 0.09149, 0.09149, 0.09125, 0.09125, 0.082049, 0.082049, 0.09125, 0.09125]"
N#Cc1c2c(c(N)[nH]c1=O)C(=O)N=C2c1ccc(Cl)cc1,"[-0.498581, 0.330322, -0.1648, 0.072659, -0.345545, 0.521053, -0.606076, -0.42036, 0.578647, -0.632853, 0.589671, -0.522734, -0.523808, 0.297317, 0.006156, -0.091439, -0.154852, 0.165404, -0.136065, -0.154852, -0.091439, 0.397755, 0.397755, 0.415346, 0.137009, 0.148649, 0.148649, 0.137009]"
Clc1c(-n2c(C)nc(/C(=N/O)C)c2)ncc(C(F)(F)F)c1,"[-0.042823, 0.047129, 0.278903, -0.110788, 0.39536, -0.43769, -0.577686, 0.087998, 0.229505, -0.275903, -0.429423, -0.393898, -0.115876, -0.367003, 0.117062, -0.149014, 0.759185, -0.246768, -0.246768, -0.246768, -0.078456, 0.152954, 0.152954, 0.152954, 0.449825, 0.139288, 0.139288, 0.139288, 0.166606, 0.132048, 0.178518]"
n1c(N2CC(C)C2)cc(N2CCCCCC2)nc1C1CC1,"[-0.585139, 0.388746, -0.202962, -0.062753, 0.064259, -0.359586, -0.06338, -0.427878, 0.390333, -0.175374, -0.02713, -0.142322, -0.123311, -0.123483, -0.144297, -0.016917, -0.557968, 0.439719, -0.110023, -0.217605, -0.226665, 0.080306, 0.080306, 0.061161, 0.108709, 0.108709, 0.108709, 0.080306, 0.080306, 0.14668, 0.074154, 0.074154, 0.0774, 0.0774, 0.065153, 0.065153, 0.065153, 0.065153, 0.0774, 0.0774, 0.074154, 0.074154, 0.106496, 0.113806, 0.113806, 0.113806, 0.113806]"
CS(=O)(=O)N1CC[NH2+]CC1Cc1ccccc1,"[-0.560002, 1.252717, -0.651814, -0.651814, -0.356866, -0.05603, -0.026745, -0.187236, -0.055891, 0.117416, -0.235974, 0.108673, -0.159238, -0.092927, -0.113997, -0.092927, -0.159238, 0.214886, 0.214886, 0.214886, 0.105815, 0.105815, 0.123331, 0.123331, 0.375984, 0.375984, 0.116935, 0.116935, 0.073909, 0.104516, 0.104516, 0.114694, 0.106841, 0.107093, 0.106841, 0.114694]"
O=c1[nH]cnc2[nH]c(SC=CC(F)(F)F)nc12,"[-0.680636, 0.535635, -0.360313, 0.274163, -0.518527, 0.339255, -0.319942, 0.296619, 0.048138, -0.039308, -0.347381, 0.80787, -0.26042, -0.26042, -0.26042, -0.476068, -0.073782, 0.404127, 0.139963, 0.403696, 0.141187, 0.206567]"
S([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)Nc1ccccc1,"[-0.19116, 0.126601, -0.341111, 0.093233, 0.059627, -0.572315, 0.145585, -0.636845, 0.152979, -0.6536, 0.138952, -0.59961, -0.298125, 0.626806, -0.634567, -0.427968, 0.240015, -0.204256, -0.084659, -0.126352, -0.08398, -0.202723, 0.07923, 0.060615, 0.069717, 0.078397, 0.454585, 0.054463, 0.375387, 0.056203, 0.456087, 0.080344, 0.436856, 0.163823, 0.157163, 0.366124, 0.133186, 0.108495, 0.106922, 0.110259, 0.125615]"
Cc1cc(C)c2c(c1)OC(C)(CC[NH+]1CC[NH2+]CC1)CC2=O,"[-0.379652, 0.225385, -0.275942, 0.211448, -0.376724, -0.259903, 0.292266, -0.305722, -0.303771, 0.369822, -0.438332, -0.254096, -0.040303, -0.000991, -0.092008, -0.040923, -0.189289, -0.040923, -0.092008, -0.373691, 0.513842, -0.572821, 0.126893, 0.126893, 0.126893, 0.121006, 0.122672, 0.122672, 0.122672, 0.143097, 0.137406, 0.137406, 0.137406, 0.113807, 0.113807, 0.123203, 0.123203, 0.330556, 0.151207, 0.151207, 0.136054, 0.136054, 0.375497, 0.375497, 0.136054, 0.136054, 0.151207, 0.151207, 0.147352, 0.147352]"
CC(C)C1COC(C(C)(C)C2=NC(C(C)C)CO2)=N1,"[-0.361039, 0.077092, -0.361039, 0.109778, 0.011383, -0.301532, 0.399721, 0.053026, -0.367563, -0.367563, 0.399721, -0.536468, 0.109778, 0.077092, -0.361039, -0.361039, 0.011383, -0.301532, -0.536468, 0.104745, 0.104745, 0.104745, 0.054738, 0.104745, 0.104745, 0.104745, 0.068747, 0.087937, 0.087937, 0.125108, 0.125108, 0.125108, 0.125108, 0.125108, 0.125108, 0.068747, 0.054738, 0.104745, 0.104745, 0.104745, 0.104745, 0.104745, 0.104745, 0.087937, 0.087937]"
O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NC1CC1,"[-0.695605, 0.565973, -0.081039, -0.199891, 0.448899, -0.504342, 0.294985, -0.476477, 0.196435, 0.070157, -0.213233, 0.052876, 0.042402, -0.097117, -0.231455, 0.302106, -0.174667, -0.231455, -0.097117, -0.171131, -0.39371, 0.151009, -0.260231, -0.260231, 0.124634, 0.124634, 0.100402, 0.184057, 0.117447, 0.147936, 0.147936, 0.117447, 0.326132, 0.080189, 0.123011, 0.123011, 0.123011, 0.123011]"
Cc1ccc(C)c(-c2nc(NC(=O)C[NH3+])sc2C(C)C)c1,"[-0.372237, 0.154826, -0.16164, -0.159931, 0.111971, -0.3705, -0.009231, 0.149167, -0.522238, 0.341537, -0.407846, 0.572466, -0.574823, -0.116802, -0.42986, -0.0161, -0.076138, 0.121228, -0.359489, -0.359489, -0.199229, 0.117654, 0.117654, 0.117654, 0.108838, 0.109785, 0.117095, 0.117095, 0.117095, 0.389353, 0.167076, 0.167076, 0.405342, 0.405342, 0.405342, 0.062773, 0.10735, 0.10735, 0.10735, 0.10735, 0.10735, 0.10735, 0.11509]"
COCc1cc(C)nc2sc(-c3ccon3)c(N)c12,"[-0.139145, -0.274739, 0.009217, 0.129144, -0.270479, 0.359025, -0.407864, -0.485644, 0.186127, -0.025421, -0.204179, 0.214704, -0.28966, 0.061391, -0.064115, -0.344201, 0.26595, -0.602498, -0.138658, 0.096739, 0.096739, 0.096739, 0.09123, 0.09123, 0.128314, 0.133189, 0.133189, 0.133189, 0.174399, 0.166536, 0.339776, 0.339776]"
COC(=O)Cn1c(=NC(=O)c2ccno2)sc2cccc(F)c12,"[-0.128623, -0.247675, 0.620517, -0.580954, -0.199712, -0.009996, 0.329156, -0.548743, 0.556461, -0.600577, 0.098381, -0.219837, 0.053646, -0.263891, -0.052666, 0.038305, -0.001763, -0.138401, -0.060248, -0.226315, 0.23226, -0.130045, 0.004389, 0.115955, 0.115955, 0.115955, 0.168363, 0.168363, 0.192864, 0.172597, 0.139747, 0.124579, 0.161956]"
Cc1sc(=O)n(CCC(=O)NCCn2cccc2)c1C,"[-0.337921, -0.019846, -0.079009, 0.446182, -0.618618, -0.129513, 0.004522, -0.30567, 0.602636, -0.681168, -0.41439, 0.008607, -0.070798, 0.045005, -0.118167, -0.24571, -0.24571, -0.118167, 0.141782, -0.384216, 0.127051, 0.127051, 0.127051, 0.09381, 0.09381, 0.133358, 0.133358, 0.368031, 0.081632, 0.081632, 0.101714, 0.101714, 0.132607, 0.134071, 0.134071, 0.132607, 0.138866, 0.138866, 0.138866]"
Cc1c(C(C[NH3+])c2ccco2)c2ccccc2n1C,"[-0.38891, 0.152634, -0.144914, -0.070233, 0.021901, -0.431371, 0.184986, -0.252682, -0.20233, 0.00171, -0.168438, -0.034464, -0.144428, -0.141094, -0.126156, -0.194669, 0.094902, -0.024866, -0.217654, 0.13131, 0.13131, 0.13131, 0.112741, 0.102556, 0.102556, 0.388034, 0.388034, 0.388034, 0.152891, 0.146414, 0.125126, 0.108472, 0.100962, 0.104646, 0.117513, 0.118055, 0.118055, 0.118055]"
Cc1ncoc1C(=O)NCC1Cc2cccc(-c3ccncc3)c2O1,"[-0.387507, 0.257386, -0.499244, 0.256111, -0.135329, -0.033229, 0.530292, -0.694472, -0.376845, -0.054628, 0.193121, -0.226003, 0.007009, -0.126744, -0.130951, -0.127282, -0.063176, 0.132203, -0.190808, 0.111936, -0.449352, 0.111936, -0.190808, 0.17706, -0.284824, 0.139958, 0.139958, 0.139958, 0.164022, 0.349281, 0.083918, 0.083918, 0.077269, 0.114157, 0.114157, 0.11966, 0.106745, 0.113533, 0.132282, 0.091525, 0.091525, 0.132282]"
COc1ccc2ccccc2c1C(O)C(C)[NH+]1CC[NH2+]CC1,"[-0.13771, -0.190958, 0.218687, -0.219073, -0.111332, 0.04448, -0.140344, -0.114733, -0.08921, -0.159155, 0.046127, -0.153566, 0.178521, -0.615826, 0.080555, -0.391533, -0.041042, -0.075152, -0.041901, -0.206366, -0.041901, -0.075152, 0.111512, 0.111512, 0.111512, 0.13388, 0.119986, 0.11278, 0.108634, 0.105191, 0.120786, 0.091303, 0.399859, 0.098619, 0.132417, 0.132417, 0.132417, 0.337981, 0.142082, 0.142082, 0.134599, 0.134599, 0.384527, 0.384527, 0.134599, 0.134599, 0.142082, 0.142082]"
N#CCn1nc2c(Sc3cccc(F)c3)nccn2c1=O,"[-0.48938, 0.350831, -0.105552, 0.006312, -0.386965, 0.223814, 0.150751, -0.046028, 0.091552, -0.152535, -0.05138, -0.220561, 0.310465, -0.16352, -0.267227, -0.310635, 0.001959, -0.014256, -0.104694, 0.544018, -0.604965, 0.193238, 0.193238, 0.125613, 0.125195, 0.153706, 0.161256, 0.127924, 0.157828]"
CC(O)C[NH2+]Cc1nn(C(C)C)nc1-c1ccccc1,"[-0.426332, 0.286511, -0.648806, -0.097058, -0.16436, -0.061307, 0.0963, -0.374719, 0.265625, 0.180176, -0.384277, -0.384277, -0.362894, 0.068673, 0.051839, -0.137918, -0.090774, -0.095357, -0.090774, -0.137918, 0.12773, 0.12773, 0.12773, 0.056818, 0.4413, 0.123163, 0.123163, 0.351284, 0.351284, 0.146882, 0.146882, 0.082187, 0.122957, 0.122957, 0.122957, 0.122957, 0.122957, 0.122957, 0.116575, 0.111633, 0.107331, 0.111633, 0.116575]"
CCN(c1ccccc1)c1nc(C(F)(F)F)cc(=O)[nH]1,"[-0.354086, 0.044231, -0.197009, 0.157303, -0.16285, -0.080406, -0.093372, -0.079476, -0.166434, 0.516532, -0.511308, 0.124811, 0.737435, -0.242974, -0.245061, -0.243523, -0.378809, 0.63192, -0.686976, -0.427586, 0.106105, 0.12396, 0.117248, 0.083904, 0.079876, 0.137199, 0.114596, 0.111817, 0.1169, 0.138122, 0.174809, 0.353101]"
O(c1ccc(C2N3c4c(cccc4)NC3=[NH+]C(N)=C2C#N)cc1)C,"[-0.248343, 0.267268, -0.231136, -0.101313, -0.013983, 0.117224, -0.138276, 0.090253, 0.150515, -0.167311, -0.094598, -0.095095, -0.157142, -0.337848, 0.488119, -0.421156, 0.456519, -0.636851, -0.317765, 0.368711, -0.61883, -0.107084, -0.208743, -0.128412, 0.129272, 0.119379, 0.105899, 0.146528, 0.116153, 0.120698, 0.136447, 0.416898, 0.429887, 0.393644, 0.404438, 0.111602, 0.13342, 0.10327, 0.104022, 0.113719]"
CC(CO)n1cc2ccc(Br)c(N)c2c1,"[-0.385743, 0.130914, 0.071001, -0.616435, 0.045625, -0.172051, 0.002939, -0.128408, -0.16393, -0.006543, -0.151852, 0.214472, -0.747462, -0.07794, -0.160985, 0.121494, 0.121494, 0.121494, 0.079389, 0.059312, 0.059312, 0.441426, 0.135344, 0.118927, 0.116429, 0.32681, 0.32681, 0.118158]"
CCn1c(N)c(C(=O)C[NH+](C)C(C)c2cccs2)c(=O)[nH]c1=O,"[-0.357501, 0.02613, -0.21611, 0.467745, -0.596699, -0.427998, 0.478113, -0.513504, -0.181738, 0.011899, -0.236306, 0.126642, -0.381922, -0.054395, -0.152755, -0.112872, -0.18609, 0.064243, 0.59247, -0.616457, -0.487165, 0.680405, -0.652251, 0.119041, 0.119041, 0.119041, 0.104988, 0.104988, 0.383849, 0.383849, 0.153619, 0.153619, 0.278516, 0.144583, 0.144583, 0.144583, 0.125048, 0.135447, 0.135447, 0.135447, 0.142092, 0.13008, 0.166494, 0.401761]"
C=CCn1nnsc1=NCC(=O)Nc1ccc(OC)cc1,"[-0.327742, -0.061301, -0.045057, 0.00863, -0.010312, -0.225407, 0.082485, 0.227997, -0.382431, -0.117382, 0.584589, -0.679867, -0.400419, 0.200586, -0.159281, -0.22173, 0.253184, -0.253301, -0.128268, -0.22173, -0.159281, 0.143948, 0.143948, 0.106547, 0.117296, 0.117296, 0.119907, 0.119907, 0.315934, 0.132363, 0.135104, 0.10544, 0.10544, 0.10544, 0.135104, 0.132363]"
CCC1(CO)[NH2+]C(c2ccc(Cl)cc2)C2C[NH+](C)CC12,"[-0.331988, -0.182583, 0.183948, 0.026146, -0.578493, -0.281786, 0.103993, 0.025734, -0.120321, -0.157297, 0.156787, -0.144295, -0.160794, -0.116736, -0.064476, -0.0693, 0.051417, -0.24171, -0.07247, -0.087823, 0.112812, 0.118866, 0.121232, 0.127076, 0.10385, 0.078327, 0.095176, 0.441696, 0.344909, 0.35885, 0.117124, 0.138249, 0.142626, 0.1413, 0.133887, 0.105899, 0.128737, 0.129982, 0.34607, 0.141383, 0.146512, 0.138889, 0.124776, 0.120265, 0.103553]"
COc1cc(C2N=C(C)N=C2N)cc(OC)c1OC,"[-0.127337, -0.22321, 0.190007, -0.298303, 0.102187, 0.031708, -0.660137, 0.512049, -0.432581, -0.710555, 0.487883, -0.599296, -0.298303, 0.190007, -0.22321, -0.127337, 0.007827, -0.231021, -0.142079, 0.101991, 0.101991, 0.101991, 0.135185, 0.121694, 0.147421, 0.147421, 0.147421, 0.393506, 0.393506, 0.135185, 0.101991, 0.101991, 0.101991, 0.106139, 0.106139, 0.106139]"
CCOC(=O)c1c(Cl)nc(Cl)c(N)c1Cl,"[-0.363831, 0.129468, -0.282994, 0.613096, -0.585023, -0.204559, 0.264826, -0.097012, -0.425514, 0.208826, -0.090553, 0.168374, -0.626433, 0.066326, -0.036166, 0.121642, 0.121642, 0.121642, 0.076628, 0.076628, 0.371494, 0.371494]"
Nc1nc(C(F)(F)F)ncc1I,"[-0.803974, 0.494321, -0.446864, 0.221273, 0.712462, -0.238152, -0.238152, -0.238152, -0.3639, 0.145883, -0.114522, -0.011097, 0.369867, 0.369867, 0.141141]"
CCOC(=O)c1nn(-c2ccccc2)c(=N)c(C#N)c1C,"[-0.364064, 0.123246, -0.290942, 0.596732, -0.574376, -0.030527, -0.188164, 0.093555, 0.119065, -0.169878, -0.076312, -0.093461, -0.075888, -0.167699, 0.376002, -0.780671, -0.124178, 0.335515, -0.470415, 0.187533, -0.391989, 0.12296, 0.11993, 0.118886, 0.077588, 0.079511, 0.144002, 0.118476, 0.115468, 0.118107, 0.139789, 0.352808, 0.1665, 0.150212, 0.142678]"
CC(C)Cc1cc(Br)c2nncn2c1,"[-0.365364, 0.133646, -0.365364, -0.207722, 0.087803, -0.150637, 0.020929, -0.069752, 0.228839, -0.415039, -0.320175, 0.07779, 0.052561, -0.062656, 0.104218, 0.104218, 0.104218, 0.043453, 0.104218, 0.104218, 0.104218, 0.096379, 0.096379, 0.153606, 0.177402, 0.162612]"
Nc1ccc(F)c2c(Br)cnc(Br)c12,"[-0.671135, 0.285601, -0.201155, -0.17809, 0.21667, -0.159044, -0.037678, 0.037254, -0.107111, 0.03808, -0.395183, 0.252583, -0.124359, -0.090398, 0.354291, 0.354291, 0.146601, 0.154661, 0.124122]"
CC(CC(=O)c1ccccc1)(c1ccccc1)S(=O)(=O)[O-],"[-0.380615, 0.039112, -0.311021, 0.493183, -0.517885, -0.059136, -0.095691, -0.099604, -0.067873, -0.099604, -0.095691, 0.045936, -0.140574, -0.093316, -0.102215, -0.093316, -0.140574, 1.256293, -0.77664, -0.77664, -0.768336, 0.127897, 0.127897, 0.127897, 0.135412, 0.135412, 0.116085, 0.115816, 0.11171, 0.115816, 0.116085, 0.112631, 0.109834, 0.109253, 0.109834, 0.112631]"
CS(=O)(=O)Nc1cccc(OC2CC2)c1S(N)(=O)=O,"[-0.570379, 1.341183, -0.6635, -0.6635, -0.578856, 0.293572, -0.207583, -0.010414, -0.227093, 0.285192, -0.284588, 0.168081, -0.266424, -0.266424, -0.337151, 1.300329, -0.809233, -0.651085, -0.651085, 0.220482, 0.220482, 0.220482, 0.343292, 0.137697, 0.123078, 0.146794, 0.073782, 0.127337, 0.127337, 0.127337, 0.127337, 0.401759, 0.401759]"
COc1cc(OC)c(C(C#N)OC(C)=O)cc1OC,"[-0.130748, -0.202191, 0.195795, -0.360951, 0.24669, -0.205364, -0.129316, -0.106104, 0.149223, 0.298216, -0.473653, -0.29381, 0.726446, -0.514202, -0.608328, -0.201897, 0.115126, -0.286725, -0.123612, 0.105459, 0.105459, 0.105459, 0.150594, 0.109901, 0.109901, 0.109901, 0.124346, 0.174691, 0.174691, 0.174691, 0.143934, 0.105459, 0.105459, 0.105459]"
COCCC=CC[N@H+]1CC=C(c2ccccc2)CC1,"[-0.127702, -0.322635, 0.069843, -0.173408, -0.066254, -0.160642, -0.047347, -0.008362, -0.027583, -0.193228, 0.052481, 0.054763, -0.148047, -0.091804, -0.111128, -0.091804, -0.148047, -0.183511, -0.032044, 0.092501, 0.092501, 0.092501, 0.062658, 0.062658, 0.091547, 0.091547, 0.10934, 0.124966, 0.119313, 0.119313, 0.336427, 0.124983, 0.124983, 0.127379, 0.10856, 0.106452, 0.106594, 0.106452, 0.10856, 0.111851, 0.111851, 0.111761, 0.111761]"
O=C1NC2(CCCN(C(=O)c3ccncc3)C2)N=C1c1ccccc1,"[-0.631631, 0.533685, -0.469219, 0.359469, -0.21774, -0.136885, -0.04678, -0.140636, 0.500246, -0.64625, 0.019444, -0.168668, 0.117388, -0.420541, 0.120324, -0.164721, -0.10367, -0.431846, 0.139996, 0.030741, -0.106483, -0.092832, -0.075421, -0.09678, -0.112437, 0.374934, 0.104559, 0.115348, 0.084527, 0.095345, 0.107942, 0.090601, 0.147696, 0.099964, 0.099478, 0.145022, 0.108053, 0.112095, 0.107415, 0.112857, 0.113349, 0.115348, 0.106715]"
C=CCOc1c2c(cc3ccc(=O)oc13)CC=CO2,"[-0.313174, -0.073145, 0.064581, -0.290138, 0.039086, 0.14137, 0.012856, -0.158666, -0.032392, 0.012558, -0.299257, 0.638055, -0.658669, -0.241556, 0.16214, -0.11981, -0.200595, 0.033598, -0.168365, 0.141192, 0.141192, 0.110027, 0.076439, 0.076439, 0.144078, 0.148276, 0.168417, 0.098966, 0.098966, 0.131568, 0.115963]"
CNC(=O)N1CC2CC3C(C1)(CN(CC(C)C)S3(=O)=O)O2,"[-0.148632, -0.423331, 0.635741, -0.726541, -0.221153, -0.113995, 0.194005, -0.203617, -0.229336, 0.258248, -0.111914, -0.111144, -0.287321, -0.050077, 0.109746, -0.361928, -0.361928, 1.189073, -0.651899, -0.651899, -0.365331, 0.099573, 0.099573, 0.099573, 0.347132, 0.104878, 0.104878, 0.091157, 0.121124, 0.121124, 0.171296, 0.104164, 0.104164, 0.115218, 0.115218, 0.074988, 0.074988, 0.052208, 0.105329, 0.105329, 0.105329, 0.105329, 0.105329, 0.105329]"
C1=C(c2cccnc2)Nc2nnnn2C1c1cccs1,"[-0.309193, 0.191812, -0.006063, -0.063855, -0.133695, 0.105486, -0.414893, 0.068026, -0.377034, 0.432823, -0.446947, -0.120295, -0.182798, 0.002411, 0.138288, -0.050774, -0.163718, -0.116314, -0.184294, 0.061429, 0.158494, 0.12402, 0.134522, 0.095089, 0.112962, 0.385799, 0.117028, 0.14213, 0.132932, 0.166624]"
Cc1ncc(C(=O)Nc2cccnc2Cl)c(Cl)n1,"[-0.450089, 0.52879, -0.461263, 0.16572, -0.187445, 0.565764, -0.616117, -0.403155, 0.148861, -0.11392, -0.134455, 0.111758, -0.419284, 0.210386, -0.098704, 0.333627, -0.07328, -0.482405, 0.153289, 0.153289, 0.153289, 0.132274, 0.376983, 0.167238, 0.133876, 0.10497]"
COC(C)(C)c1noc(C=Cc2ccc([C@H]3C[C@@H]3C)o2)n1,"[-0.12017, -0.346755, 0.328861, -0.428279, -0.428279, 0.290421, -0.348405, -0.085084, 0.425956, -0.239908, -0.088616, 0.187767, -0.190481, -0.256802, 0.252575, -0.134667, -0.264551, 0.04059, -0.343167, -0.208356, -0.532397, 0.098165, 0.098165, 0.098165, 0.134298, 0.134298, 0.134298, 0.134298, 0.134298, 0.134298, 0.15885, 0.146035, 0.160797, 0.167438, 0.112504, 0.120967, 0.120967, 0.081107, 0.106934, 0.106934, 0.106934]"
P([O-])([O-])(=O)C[C@@H]1C[C@H]2[C@H]([NH2+][C@H](C([O-])=O)C2)CC1,"[1.363191, -1.036364, -1.036364, -1.062035, -0.438016, 0.081565, -0.188529, -0.01255, 0.12868, -0.217839, 0.010238, 0.637721, -0.733521, -0.743409, -0.196865, -0.182183, -0.142929, 0.088454, 0.088454, 0.044121, 0.080734, 0.080734, 0.067601, 0.073792, 0.315735, 0.315735, 0.097406, 0.096749, 0.096749, 0.086673, 0.086673, 0.074801, 0.074801]"
COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc23)cc1O,"[-0.123216, -0.264172, 0.621221, -0.641823, -0.325986, 0.027448, 0.166568, -0.058865, 0.152944, -0.499543, 0.159598, -0.284875, 0.145876, -0.18374, -0.135, 0.16446, -0.230659, -0.128309, -0.291172, 0.099474, -0.356882, 0.386662, -0.494427, 0.110018, 0.110018, 0.110018, 0.154712, 0.152029, 0.10296, 0.10296, 0.10296, 0.10296, 0.10296, 0.10296, 0.160815, 0.202645, 0.476403]"
COC(=O)C(O)CNS(=O)(=O)N1CC(C)CC(C)C1,"[-0.129271, -0.244476, 0.577404, -0.582455, 0.094033, -0.581207, -0.012778, -0.54763, 1.269559, -0.639828, -0.639828, -0.34988, -0.040176, 0.067844, -0.361093, -0.195937, 0.067844, -0.361093, -0.040176, 0.114686, 0.114686, 0.114686, 0.096923, 0.441613, 0.086563, 0.086563, 0.364395, 0.077802, 0.077802, 0.055449, 0.107859, 0.107859, 0.107859, 0.079886, 0.079886, 0.055449, 0.107859, 0.107859, 0.107859, 0.077802, 0.077802]"
NC(=NC(=O)CCn1c(=O)oc2ccccc12)c1ccc(Cl)cc1,"[-0.597787, 0.52265, -0.710442, 0.650188, -0.629317, -0.310517, 0.012957, -0.17174, 0.673854, -0.644838, -0.278918, 0.175764, -0.189071, -0.098762, -0.104474, -0.167659, 0.073242, -0.027057, -0.088254, -0.163145, 0.160176, -0.145577, -0.163145, -0.088254, 0.390168, 0.390168, 0.131906, 0.131906, 0.098632, 0.098632, 0.152668, 0.112428, 0.116523, 0.141006, 0.129489, 0.143557, 0.143557, 0.129489]"
CC(C)(C)OC(=O)N1CCCCC([NH3+])C1C1CCCC1,"[-0.43005, 0.453534, -0.43005, -0.43005, -0.363647, 0.690572, -0.670015, -0.244473, -0.019463, -0.14835, -0.120199, -0.205064, 0.160808, -0.456131, 0.039682, -0.017943, -0.167256, -0.11387, -0.11387, -0.167256, 0.124554, 0.124554, 0.124554, 0.124554, 0.124554, 0.124554, 0.124554, 0.124554, 0.124554, 0.082773, 0.082773, 0.083179, 0.083179, 0.075999, 0.075999, 0.098413, 0.098413, 0.089103, 0.38798, 0.38798, 0.38798, 0.069633, 0.059756, 0.0761, 0.0761, 0.066137, 0.066137, 0.066137, 0.066137, 0.0761, 0.0761]"
Cc1ccc(S(=O)(=O)C2CCCCC2C(=O)[O-])s1,"[-0.373225, 0.1374, -0.197041, -0.06298, -0.235919, 1.102755, -0.655913, -0.655913, -0.144467, -0.150866, -0.109866, -0.127848, -0.123518, -0.123807, 0.698126, -0.846608, -0.807267, 0.088579, 0.14097, 0.14097, 0.14097, 0.156105, 0.154478, 0.115806, 0.084511, 0.084511, 0.079338, 0.079338, 0.075906, 0.075906, 0.085711, 0.085711, 0.088148]"
N#Cc1ccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2[C@@H]2CC[N@H+]3CC2)nc1,"[-0.568436, 0.335935, -0.070583, -0.035696, -0.248166, 0.362134, -0.154725, -0.058369, -0.080781, 0.077618, -0.150649, -0.091768, -0.113171, -0.091768, -0.150649, 0.04298, 0.045064, -0.027777, -0.173737, -0.03592, -0.001408, -0.03592, -0.173737, -0.429849, 0.106804, 0.147335, 0.1517, 0.094655, 0.094655, 0.115488, 0.112861, 0.106501, 0.107356, 0.106501, 0.112861, 0.12122, 0.073817, 0.076468, 0.09842, 0.09842, 0.112971, 0.112971, 0.344165, 0.112971, 0.112971, 0.09842, 0.09842, 0.111426]"
O=C(CC(c1ccccc1)n1cccc1)N1CCc2ccccc21,"[-0.616158, 0.553809, -0.336883, 0.100131, 0.046557, -0.143417, -0.091746, -0.106116, -0.09701, -0.143539, 0.009831, -0.111366, -0.246637, -0.233805, -0.111126, -0.177088, -0.011247, -0.172524, 0.031012, -0.146029, -0.123836, -0.098406, -0.190559, 0.146044, 0.146159, 0.131829, 0.08075, 0.117874, 0.105838, 0.107559, 0.109218, 0.11431, 0.128076, 0.134068, 0.132917, 0.127986, 0.087812, 0.0904, 0.102576, 0.103177, 0.118539, 0.105918, 0.110433, 0.114672]"
CCC(C)[NH+]1COc2ccc3c(C)c(CC(=O)OC)c(=O)oc3c2C1,"[-0.320448, -0.143886, 0.161496, -0.395303, -0.082919, 0.10973, -0.237816, 0.239619, -0.21721, -0.075477, -0.105285, 0.186998, -0.384638, -0.139071, -0.316879, 0.66253, -0.603315, -0.268412, -0.125612, 0.580039, -0.62243, -0.237075, 0.232324, -0.139736, -0.055182, 0.110473, 0.102492, 0.10626, 0.092592, 0.089556, 0.101002, 0.136639, 0.134121, 0.125038, 0.345898, 0.139324, 0.142597, 0.153099, 0.131019, 0.143525, 0.148636, 0.146418, 0.149665, 0.172132, 0.108007, 0.108522, 0.119784, 0.151964, 0.139196]"
O=C1C(N2CC2)=CC(=O)c2n(C)c(C(C)C)c(C)c21,"[-0.528321, 0.430749, 0.137649, -0.271656, -0.118735, -0.114027, -0.274272, 0.442204, -0.56174, -0.058512, 0.08702, -0.244337, 0.05445, 0.080141, -0.353891, -0.362579, 0.073345, -0.352407, -0.197138, 0.119711, 0.125574, 0.119066, 0.124164, 0.155595, 0.129652, 0.12912, 0.133622, 0.065983, 0.107726, 0.107444, 0.11338, 0.109782, 0.109218, 0.115425, 0.1177, 0.123966, 0.12493]"
Cc1ccnc2c(OCC(N)=[NH2+])ccc(Cl)c12,"[-0.380837, 0.185381, -0.21237, 0.108375, -0.342107, 0.107117, 0.189481, -0.206027, -0.07727, 0.558081, -0.627537, -0.64762, -0.200286, -0.143364, 0.089638, -0.122025, -0.068722, 0.126929, 0.121834, 0.126691, 0.128607, 0.094698, 0.126664, 0.128775, 0.385744, 0.427168, 0.416485, 0.417785, 0.152338, 0.136375]"
S(=O)(=O)(N(OC)c1ccccc1)c1ccccc1,"[1.114204, -0.618748, -0.618748, -0.212477, -0.163866, -0.147383, 0.148725, -0.161884, -0.082497, -0.099282, -0.082497, -0.161884, -0.120261, -0.070186, -0.086479, -0.050961, -0.086479, -0.070186, 0.108495, 0.108495, 0.108495, 0.125825, 0.115294, 0.112176, 0.115294, 0.125825, 0.133882, 0.129095, 0.125036, 0.129095, 0.133882]"
COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1,"[-0.134348, -0.224303, 0.311919, -0.267958, -0.050583, -0.147019, 0.199763, 0.036581, -0.239335, -0.065378, -0.060287, 0.035227, -0.011097, -0.199226, -0.151457, -0.005423, 0.264245, -0.203421, -0.133272, -0.364689, 0.110195, 0.110195, 0.110195, 0.13439, 0.122766, 0.133008, 0.133008, 0.133008, 0.124117, 0.124117, 0.117498, 0.117498, 0.153926, 0.145436, 0.146259, 0.112389, 0.112389, 0.112389, 0.157281]"
CCc1cc2n[nH]c(=O)n2c(-n2nc(C)cc2C)n1,"[-0.318061, -0.144899, 0.297845, -0.310267, 0.333768, -0.398306, -0.247925, 0.626257, -0.651077, -0.251111, 0.471134, 0.003297, -0.393211, 0.290299, -0.391768, -0.364633, 0.239055, -0.394782, -0.475766, 0.107021, 0.107021, 0.107021, 0.10238, 0.10238, 0.168926, 0.395841, 0.135167, 0.135167, 0.135167, 0.173652, 0.136802, 0.136802, 0.136802]"
CC(C)(C)c1[nH+]c(-c2ccc(Cl)c(F)c2)c(N)n1N,"[-0.391771, 0.210146, -0.383736, -0.385869, 0.233047, -0.283756, -0.026048, 0.086647, -0.144963, -0.124777, 0.021504, -0.106392, 0.245819, -0.145906, -0.255361, 0.240031, -0.665129, 0.085163, -0.541429, 0.124171, 0.130882, 0.121869, 0.116495, 0.106129, 0.122586, 0.107651, 0.11736, 0.124604, 0.368852, 0.137958, 0.142271, 0.161334, 0.380927, 0.372918, 0.351346, 0.345428]"
FC(F)(F)c1cccc2[nH]nc(Br)c12,"[-0.256645, 0.769976, -0.256645, -0.256645, -0.139276, -0.105025, -0.075656, -0.159327, 0.173908, -0.122174, -0.327449, 0.119324, -0.068105, -0.07362, 0.130141, 0.123846, 0.151097, 0.372277]"
O=C(CS(=O)(=O)NCC1CCCO1)Nc1ccc2c(c1)CCC2,"[-0.640112, 0.641517, -0.484889, 1.295039, -0.679066, -0.662948, -0.545205, -0.040031, 0.194548, -0.185409, -0.1487, 0.076801, -0.377769, -0.435552, 0.220355, -0.21097, -0.136637, 0.049829, 0.076217, -0.246119, -0.163479, -0.112888, -0.159801, 0.2181, 0.2181, 0.357615, 0.079304, 0.079304, 0.046651, 0.091406, 0.091406, 0.08199, 0.08199, 0.052466, 0.052466, 0.365309, 0.140579, 0.112473, 0.134393, 0.084058, 0.084058, 0.070295, 0.070295, 0.081505, 0.081505]"
CC(C)(C)C1C(OC2CC2)=CN=CC1NS(C)(=O)=O,"[-0.390039, 0.256863, -0.390039, -0.390039, -0.152341, 0.229391, -0.241799, 0.159282, -0.265688, -0.265688, -0.161644, -0.384799, 0.073211, 0.132736, -0.578704, 1.334704, -0.570546, -0.680201, -0.680201, 0.110934, 0.110934, 0.110934, 0.110934, 0.110934, 0.110934, 0.110934, 0.110934, 0.110934, 0.098622, 0.077868, 0.127962, 0.127962, 0.127962, 0.127962, 0.112128, 0.078771, 0.071524, 0.365627, 0.216915, 0.216915, 0.216915]"
COC1=C(C(=O)[O-])N(C)C(=O)NC1c1c(O)ccc2ccccc12,"[-0.124878, -0.256957, 0.071945, -0.097122, 0.70487, -0.80664, -0.789436, -0.128924, -0.212985, 0.639397, -0.738057, -0.453701, 0.114645, -0.152745, 0.297895, -0.527882, -0.233963, -0.107263, 0.042706, -0.141563, -0.115147, -0.091162, -0.151029, 0.046875, 0.100331, 0.100331, 0.100331, 0.117361, 0.117361, 0.117361, 0.360468, 0.064662, 0.460185, 0.14711, 0.115606, 0.112477, 0.105117, 0.109277, 0.083145]"
O=C(OCC1OC(O)CC1O)c1ccc(-c2ccccc2)cc1,"[-0.621438, 0.605542, -0.274006, 0.007464, 0.107128, -0.413306, 0.443737, -0.68359, -0.324499, 0.228813, -0.659395, -0.094402, -0.076073, -0.139676, 0.088954, 0.051369, -0.143139, -0.094137, -0.103099, -0.094137, -0.143139, -0.139676, -0.076073, 0.094306, 0.094306, 0.07914, 0.04414, 0.443571, 0.126279, 0.126279, 0.066059, 0.447292, 0.117179, 0.120512, 0.112101, 0.109211, 0.107396, 0.109211, 0.112101, 0.120512, 0.117179]"
C[NH+]1CCN(C(=O)C23CCC(C2)C(C)(C)C3=O)CC1,"[-0.240154, 0.03742, -0.073563, -0.063606, -0.171053, 0.508099, -0.637045, -0.077202, -0.164018, -0.157144, -0.029385, -0.219906, 0.095183, -0.372107, -0.372107, 0.443916, -0.519408, -0.063606, -0.073563, 0.143126, 0.143126, 0.143126, 0.340338, 0.132213, 0.132213, 0.111656, 0.111656, 0.102912, 0.102912, 0.088159, 0.088159, 0.085986, 0.111759, 0.111759, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735, 0.111656, 0.111656, 0.132213, 0.132213]"
Cc1ccccc1-n1nnc(C(=O)NCC2CCCO2)c1N,"[-0.36717, 0.105144, -0.152228, -0.086122, -0.095303, -0.155174, 0.083644, -0.004452, -0.191482, -0.256891, -0.153618, 0.545675, -0.677028, -0.38575, -0.046297, 0.179449, -0.18755, -0.152024, 0.077048, -0.37222, 0.338329, -0.635262, 0.122794, 0.122794, 0.122794, 0.119723, 0.112935, 0.11558, 0.134055, 0.312538, 0.087567, 0.087567, 0.050477, 0.091478, 0.091478, 0.082699, 0.082699, 0.053845, 0.053845, 0.372207, 0.372207]"
O=C(c1ccc(F)cc1)c1c(O)[o+]c2ccccn12,"[-0.517821, 0.442901, -0.068801, -0.062426, -0.226073, 0.321998, -0.162861, -0.227498, -0.070728, -0.199035, 0.491967, -0.425322, -0.207276, 0.350985, -0.20453, 0.012894, -0.13381, 0.04872, 0.053605, 0.126529, 0.160681, 0.160681, 0.126529, 0.516656, 0.204829, 0.153106, 0.168037, 0.166063]"
COc1ccc(CC(O)S(=O)(=O)[O-])cc1OC,"[-0.132476, -0.205546, 0.144255, -0.215751, -0.143712, 0.105657, -0.211946, 0.090867, -0.575814, 1.240076, -0.77701, -0.77701, -0.774135, -0.256908, 0.143082, -0.273435, -0.122549, 0.101914, 0.101914, 0.101914, 0.127326, 0.111282, 0.105895, 0.105895, 0.099457, 0.441989, 0.139029, 0.101914, 0.101914, 0.101914]"
[n+]1(C2(c3ccc(C)cc3)CC2)nnnn1CCCc1ccccc1,"[0.169927, 0.140219, -0.015734, -0.127056, -0.148639, 0.174362, -0.382997, -0.144343, -0.121357, -0.257175, -0.238988, -0.039355, -0.042871, -0.047255, 0.245352, -0.086701, -0.141221, -0.16297, 0.104375, -0.161615, -0.096432, -0.112828, -0.094263, -0.160032, 0.131583, 0.119189, 0.123167, 0.124081, 0.126307, 0.120857, 0.116468, 0.168409, 0.160875, 0.162702, 0.154206, 0.120546, 0.184897, 0.103898, 0.096594, 0.097307, 0.096627, 0.11248, 0.104211, 0.106367, 0.103141, 0.113684]"
O=C(c1cnn(-c2ccc(F)cc2)c1)n1ccnc1,"[-0.565957, 0.553826, -0.181135, 0.021063, -0.353753, 0.169785, 0.110153, -0.126107, -0.21314, 0.299193, -0.16562, -0.216221, -0.135533, -0.042353, -0.075718, -0.097378, -0.018797, -0.476671, 0.138696, 0.158095, 0.139822, 0.160334, 0.160334, 0.139822, 0.179102, 0.155907, 0.13542, 0.146833]"
Cc1ccc(S(=O)(=O)C(C#N)c2ccccc2F)cc1,"[-0.386041, 0.20586, -0.150447, -0.060364, -0.140234, 1.079838, -0.622847, -0.622847, -0.203527, 0.355724, -0.470838, -0.063392, -0.105945, -0.110692, -0.051322, -0.222135, 0.258456, -0.144464, -0.060364, -0.150447, 0.129915, 0.129915, 0.129915, 0.13087, 0.129972, 0.219294, 0.139502, 0.118564, 0.121651, 0.155584, 0.129972, 0.13087]"
O=C(NC1C[NH2+]Cc2cccc(Cl)c21)C1CCCO1,"[-0.650646, 0.512263, -0.431874, 0.128608, -0.058851, -0.167803, -0.043409, 0.051597, -0.154866, -0.067465, -0.168088, 0.113906, -0.109741, -0.066881, 0.086971, -0.172412, -0.149973, 0.074053, -0.360037, 0.353982, 0.090196, 0.124554, 0.124554, 0.369271, 0.369271, 0.127449, 0.127449, 0.12487, 0.121718, 0.135067, 0.086652, 0.09167, 0.09167, 0.0892, 0.0892, 0.058936, 0.058936]"
O(c1c(/C=C/C#N)cccc1)CC(O)C([NH2+]C(C)C)C,"[-0.236984, 0.237087, -0.036981, -0.022995, -0.200408, 0.385217, -0.574848, -0.106045, -0.140147, -0.045701, -0.245, -0.023574, 0.162322, -0.589277, 0.134298, -0.279757, 0.246254, -0.39571, -0.399412, -0.392311, 0.130722, 0.170194, 0.120577, 0.113693, 0.116276, 0.138525, 0.096286, 0.097615, 0.065405, 0.425499, 0.099389, 0.358885, 0.349724, 0.077527, 0.127144, 0.12912, 0.124984, 0.133506, 0.125712, 0.128218, 0.139039, 0.132551, 0.123383]"
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCC2CO,"[-0.430819, 0.454681, -0.430819, -0.430819, -0.352469, 0.689722, -0.686807, -0.239021, -0.005675, -0.189539, 0.008308, -0.189539, -0.005675, 0.538402, -0.699703, -0.389709, -0.012468, -0.092413, 0.094845, -0.633545, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.076206, 0.076206, 0.100686, 0.100686, 0.100686, 0.100686, 0.076206, 0.076206, 0.366586, 0.085516, 0.085516, 0.07838, 0.063445, 0.063445, 0.42468]"
C[NH+]1CC[NH2+]C2(CCCN(C(=O)OC(C)(C)C)C2)C1,"[-0.250759, 0.047309, -0.091878, -0.028974, -0.245724, 0.215121, -0.243039, -0.138502, -0.027508, -0.225423, 0.674377, -0.629482, -0.348835, 0.455587, -0.432849, -0.432849, -0.432849, -0.112605, -0.161003, 0.153575, 0.153575, 0.153575, 0.327565, 0.152557, 0.152557, 0.145813, 0.145813, 0.37041, 0.37041, 0.127065, 0.127065, 0.094601, 0.094601, 0.083337, 0.083337, 0.126981, 0.126981, 0.126981, 0.126981, 0.126981, 0.126981, 0.126981, 0.126981, 0.126981, 0.125267, 0.125267, 0.140339, 0.140339]"
O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,"[-0.683162, 0.690011, -0.258224, -0.132943, -0.005571, -0.050891, -0.190395, 0.078682, -0.194041, 0.154481, -0.140405, -0.143598, -0.133846, 0.093821, -0.118989, 0.561932, -0.590421, -0.44813, 0.390136, 0.12851, 0.12851, 0.151736, 0.148917, 0.148918, 0.414964]"
c1ccc2c(c1)-c1ccccc1C2(n1cncn1)n1cncn1,"[-0.081431, -0.091302, -0.099009, -0.058062, 0.036675, -0.128605, 0.036675, -0.128605, -0.081431, -0.091302, -0.099009, -0.058062, 0.21034, 0.062117, 0.141336, -0.499072, 0.174798, -0.333595, 0.062117, 0.141336, -0.499072, 0.174798, -0.333595, 0.113673, 0.117009, 0.108462, 0.125059, 0.125059, 0.113673, 0.117009, 0.108462, 0.156417, 0.150359, 0.156417, 0.150359]"
CC(CC(=O)[O-])c1ccc(-c2ccccc2N(C)C)o1,"[-0.355891, 0.034625, -0.3098, 0.753001, -0.839093, -0.856338, 0.205915, -0.266596, -0.23351, 0.174236, -0.063913, -0.123433, -0.127618, -0.090142, -0.197007, 0.144061, -0.122512, -0.222352, -0.222352, -0.218632, 0.111251, 0.111251, 0.111251, 0.07285, 0.109869, 0.109869, 0.151809, 0.14515, 0.107212, 0.108033, 0.103844, 0.116608, 0.096393, 0.096393, 0.096393, 0.096393, 0.096393, 0.096393]"
COCc1c(Br)c(C)nc2sc3c(=O)[nH]nnc3c12,"[-0.12489, -0.298702, 0.023074, 0.082239, -0.046057, -0.058776, 0.328269, -0.412775, -0.405579, 0.172985, 0.110331, -0.172425, 0.545525, -0.62976, -0.215645, -0.026334, -0.208439, 0.171563, -0.074988, 0.096556, 0.096556, 0.096556, 0.066952, 0.066952, 0.141312, 0.141312, 0.141312, 0.392876]"
Clc1ccc(Cn2[nH+]c[n+]3[nH+]c(C)cc(O)c23)cc1,"[-0.138253, 0.156623, -0.158145, -0.114462, 0.056905, -0.135846, 0.18217, -0.086902, 0.189231, 0.16399, -0.156058, 0.439054, -0.476427, -0.28448, 0.353838, -0.376291, 0.143371, -0.129293, -0.152511, 0.145228, 0.136697, 0.204917, 0.176953, 0.468466, 0.272875, 0.444349, 0.191072, 0.215731, 0.212659, 0.266015, 0.50645, 0.140043, 0.14203]"
O=C(O[C@H]1C(=O)N2[C@@]3(C)[C@@H]1CCC[C@H]3CC2)[C@@H](OC)c1ccccc1,"[-0.550978, 0.607281, -0.290391, 0.052477, 0.494799, -0.641075, -0.21323, 0.218009, -0.417885, -0.084854, -0.147182, -0.127134, -0.151673, -0.027052, -0.185301, -0.009097, 0.008072, -0.283662, -0.120753, 0.032746, -0.14026, -0.091581, -0.102226, -0.091581, -0.14026, 0.103049, 0.122772, 0.122772, 0.122772, 0.091544, 0.080117, 0.080117, 0.077784, 0.077784, 0.075473, 0.075473, 0.064708, 0.093644, 0.093644, 0.083776, 0.083776, 0.108352, 0.096702, 0.096702, 0.096702, 0.114523, 0.108595, 0.108901, 0.108595, 0.114523]"
CCOC(=O)C([NH2+]C)c1c(F)ccc2cn(C)nc12,"[-0.365937, 0.125323, -0.269411, 0.578727, -0.573139, -0.011113, -0.157358, -0.192129, -0.17584, 0.270999, -0.13743, -0.240501, -0.059068, -0.040328, -0.119521, 0.239835, -0.262023, -0.445494, 0.144402, 0.121191, 0.121191, 0.121191, 0.078417, 0.078417, 0.154609, 0.362958, 0.362958, 0.137012, 0.137012, 0.137012, 0.15179, 0.131078, 0.17431, 0.140287, 0.140287, 0.140287]"
[O]C(=O)CC1=C(c2ccccc2)N[C](N)N[C@@H]1c1ccccc1,"[-0.810198, 0.738923, -0.824714, -0.297519, -0.050472, 0.116144, 0.037138, -0.128236, -0.094743, -0.099979, -0.094743, -0.128236, -0.429037, 0.62429, -0.678341, -0.445235, 0.107999, 0.042331, -0.141796, -0.094767, -0.102781, -0.094767, -0.141796, 0.11433, 0.11433, 0.112061, 0.110613, 0.106903, 0.110613, 0.112061, 0.386752, 0.410859, 0.410859, 0.389855, 0.07522, 0.107567, 0.108357, 0.104231, 0.108357, 0.107567]"
Cc1c(SC(=N)N)c2ccccc2n1Cc1ccccc1,"[-0.382732, 0.187208, -0.16114, -0.168107, 0.53733, -0.880096, -0.679933, -0.016802, -0.139305, -0.129213, -0.111616, -0.187143, 0.108227, -0.073382, -0.062732, 0.072281, -0.14753, -0.092691, -0.107186, -0.092691, -0.14753, 0.131332, 0.131332, 0.131332, 0.352872, 0.374841, 0.374841, 0.104016, 0.10449, 0.105519, 0.123741, 0.103743, 0.103743, 0.106749, 0.106976, 0.10553, 0.106976, 0.106749]"
[NH3+]CC(C(=O)[O-])c1ccc(O)c(Br)c1,"[-0.426634, 0.033891, -0.188084, 0.714589, -0.833777, -0.798255, 0.0651, -0.125457, -0.227306, 0.291143, -0.54909, -0.00405, -0.122925, -0.176379, 0.390211, 0.390211, 0.390211, 0.102336, 0.102336, 0.104723, 0.118421, 0.151775, 0.472763, 0.124246]"
CN(C)C1=NS(=O)(=O)c2cc(Br)ccc2N1C,"[-0.219954, -0.143398, -0.219954, 0.485266, -0.653497, 1.238848, -0.646482, -0.646482, -0.191529, -0.115292, 0.10594, -0.120746, -0.089184, -0.150162, 0.192857, -0.108105, -0.225858, 0.112325, 0.112325, 0.112325, 0.112325, 0.112325, 0.112325, 0.159235, 0.147357, 0.15149, 0.125233, 0.125233, 0.125233]"
NC(=O)c1c(I)cncc1OC1CC1,"[-0.664494, 0.643297, -0.700444, -0.143305, 0.014681, -0.054651, 0.033406, -0.334526, -0.028894, 0.22163, -0.230532, 0.155336, -0.265182, -0.265182, 0.392307, 0.392307, 0.109766, 0.117469, 0.087047, 0.129992, 0.129992, 0.129992, 0.129992]"
CCOC(=O)c1c(O)n(CCOC)c2nc(SC)ncc2c1=O,"[-0.367193, 0.126849, -0.292793, 0.673866, -0.623924, -0.424891, 0.46595, -0.466775, -0.135081, -0.069216, 0.025363, -0.227193, -0.144742, 0.371775, -0.463224, 0.36959, -0.025433, -0.351628, -0.426749, 0.182559, -0.2135, 0.457041, -0.646256, 0.119834, 0.119834, 0.119834, 0.073971, 0.073971, 0.353718, 0.12521, 0.12521, 0.09652, 0.09652, 0.109944, 0.109944, 0.109944, 0.150235, 0.150235, 0.150235, 0.120442]"
Cc1ccc(S(=O)(=O)CC(C)[NH+]2CCN(c3ccco3)CC2)cc1,"[-0.387711, 0.200367, -0.153941, -0.067758, -0.141287, 1.144989, -0.66261, -0.66261, -0.393651, 0.182303, -0.408976, -0.004851, -0.077392, -0.044143, -0.220641, 0.300899, -0.355238, -0.197303, -0.032487, -0.188302, -0.044143, -0.077392, -0.067758, -0.153941, 0.129642, 0.129642, 0.129642, 0.130783, 0.127763, 0.188125, 0.188125, 0.104273, 0.138691, 0.138691, 0.138691, 0.333375, 0.137421, 0.137421, 0.098235, 0.098235, 0.162189, 0.14864, 0.124138, 0.098235, 0.098235, 0.137421, 0.137421, 0.127763, 0.130783]"
Cc1cn(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,"[-0.344623, -0.069176, 0.039555, -0.250675, 0.676792, -0.627108, -0.473579, 0.297382, -0.240623, 0.050465, -0.196054, 0.050465, -0.196054, 0.050465, -0.196054, -0.240623, -0.240623, 0.681722, -0.618974, -0.468945, 0.573701, -0.630465, 0.126956, 0.126956, 0.126956, 0.149134, 0.314419, 0.088732, 0.088732, 0.049816, 0.073914, 0.073914, 0.049816, 0.073914, 0.073914, 0.049816, 0.073914, 0.073914, 0.088732, 0.088732, 0.088732, 0.088732, 0.403286]"
COC(=O)C(C)(C)N(C)Cc1ncn(-c2ccccc2)n1,"[-0.134433, -0.226857, 0.568398, -0.602778, 0.171984, -0.405639, -0.405639, -0.23366, -0.233269, -0.105932, 0.332145, -0.539512, 0.12828, 0.12592, 0.146528, -0.177076, -0.076816, -0.1107, -0.076816, -0.177076, -0.379901, 0.115038, 0.115038, 0.115038, 0.130508, 0.130508, 0.130508, 0.130508, 0.130508, 0.130508, 0.104021, 0.104021, 0.104021, 0.099953, 0.099953, 0.168916, 0.129144, 0.116682, 0.11215, 0.116682, 0.129144]"
OC(CCc1ccccc1)Cn1nnc(-c2cccnc2)n1,"[-0.626945, 0.255035, -0.200602, -0.164963, 0.111584, -0.166048, -0.097814, -0.123483, -0.097814, -0.166048, -0.168341, 0.298017, -0.149359, -0.322458, 0.26914, -0.018855, -0.047193, -0.135302, 0.107513, -0.40962, 0.088481, -0.360588, 0.435069, 0.050165, 0.096353, 0.096353, 0.084222, 0.084222, 0.111234, 0.104626, 0.105145, 0.104626, 0.111234, 0.139357, 0.139357, 0.124061, 0.138005, 0.101877, 0.099756]"
CC[NH+](CC)CNC(=O)c1cn(C)c2ccccc12,"[-0.357594, 0.007785, -0.05633, 0.007785, -0.357594, 0.102724, -0.438502, 0.565705, -0.648625, -0.231337, -0.042976, 0.060367, -0.235517, 0.092645, -0.188412, -0.106867, -0.120593, -0.138325, 0.008411, 0.124526, 0.124526, 0.124526, 0.102036, 0.102036, 0.332766, 0.102036, 0.102036, 0.124526, 0.124526, 0.124526, 0.120095, 0.120095, 0.362231, 0.163165, 0.12659, 0.12659, 0.12659, 0.125559, 0.107863, 0.105523, 0.104886]"
COCC1(COC)c2ccccc2-c2ccccc21,"[-0.12971, -0.282478, 0.02166, 0.020969, 0.02166, -0.282478, -0.12971, 0.011883, -0.145953, -0.10089, -0.108166, -0.134735, 0.004451, 0.004451, -0.134735, -0.108166, -0.10089, -0.145953, 0.011883, 0.091517, 0.091517, 0.091517, 0.066786, 0.066786, 0.066786, 0.066786, 0.091517, 0.091517, 0.091517, 0.115946, 0.105716, 0.107723, 0.115947, 0.115947, 0.107723, 0.105716, 0.115946]"
[O-][N+](=O)c1nccn1CC(O)C[NH+]1C(C)(C)C1(C)C,"[-0.406654, 0.55807, -0.439772, 0.204367, -0.457667, 0.02472, -0.055525, 0.050233, -0.124604, 0.216784, -0.594053, -0.083131, -0.151406, 0.260431, -0.414508, -0.417112, 0.260518, -0.407987, -0.410676, 0.14912, 0.180462, 0.118802, 0.128098, 0.084032, 0.437609, 0.131752, 0.124345, 0.328577, 0.143511, 0.143971, 0.136375, 0.140439, 0.140339, 0.153165, 0.140837, 0.142777, 0.136429, 0.150745, 0.137813, 0.138774]"
S1C(=O)N[C@H](C(=O)NCCCCO[N+]([O-])=O)C1,"[-0.131977, 0.537669, -0.647266, -0.411116, 0.074728, 0.536234, -0.666885, -0.400276, 0.039702, -0.153987, -0.150103, 0.034485, -0.19781, 0.726164, -0.412423, -0.390369, -0.180694, 0.377342, 0.095832, 0.35118, 0.069274, 0.069274, 0.087962, 0.087962, 0.096838, 0.096838, 0.095675, 0.095675, 0.135037, 0.135037]"
CC(C)(C)OC(=O)N1CCC2(CCC(C#N)CC2)CC1,"[-0.431752, 0.455318, -0.431752, -0.431752, -0.348558, 0.691531, -0.688594, -0.253239, -0.004111, -0.205675, 0.141783, -0.183549, -0.150166, 0.005132, 0.353982, -0.568447, -0.150166, -0.183549, -0.205675, -0.004111, 0.125079, 0.125079, 0.125079, 0.125079, 0.125079, 0.125079, 0.125079, 0.125079, 0.125079, 0.073678, 0.073678, 0.090982, 0.090982, 0.084248, 0.084248, 0.088754, 0.088754, 0.116994, 0.088754, 0.088754, 0.084248, 0.084248, 0.090982, 0.090982, 0.073678, 0.073678]"
O=C(OCc1ccccc1)N(CC1CCC[NH2+]1)C(F)(F)F,"[-0.619358, 0.720127, -0.299313, 0.037082, 0.065618, -0.136528, -0.096448, -0.100963, -0.091653, -0.150706, -0.408112, -0.073723, 0.141839, -0.186814, -0.141373, 0.009021, -0.207311, 0.901126, -0.265647, -0.259104, -0.233979, 0.092151, 0.092836, 0.113179, 0.109311, 0.105928, 0.105148, 0.115411, 0.127565, 0.130427, 0.099983, 0.104547, 0.090797, 0.085674, 0.096624, 0.09883, 0.100578, 0.370694, 0.356538]"
COc1cnc2c(NCCCC(C)[NH3+])cccc2c1,"[-0.130158, -0.230018, 0.217474, 0.009242, -0.377603, 0.088558, 0.172942, -0.40726, 0.036125, -0.140534, -0.195167, 0.246199, -0.399718, -0.48274, -0.244424, -0.071249, -0.209377, 0.075059, -0.257151, 0.109559, 0.109559, 0.109559, 0.108575, 0.265319, 0.060394, 0.060394, 0.085134, 0.085134, 0.092214, 0.092214, 0.067116, 0.124965, 0.124965, 0.124965, 0.397242, 0.397242, 0.397242, 0.117057, 0.110879, 0.113539, 0.146532]"
O=C([O-])Cc1csc(C(O)Cc2ccccc2)n1,"[-0.826327, 0.755838, -0.843453, -0.337329, 0.2635, -0.289619, 0.07177, 0.142057, 0.218808, -0.604811, -0.236698, 0.115044, -0.159435, -0.096568, -0.11769, -0.096568, -0.159435, -0.475398, 0.1263, 0.1263, 0.179383, 0.06548, 0.442862, 0.103526, 0.103526, 0.108007, 0.103887, 0.10515, 0.103887, 0.108007]"
CN(CC(F)(F)C(F)(F)F)S(=O)(=O)c1cccc(F)c1C#N,"[-0.234487, -0.23195, -0.17817, 0.366362, -0.184602, -0.184602, 0.63019, -0.215794, -0.215794, -0.215794, 1.126044, -0.590642, -0.590642, -0.099491, -0.091162, -0.011906, -0.189901, 0.300547, -0.132598, -0.06855, 0.316067, -0.45745, 0.12501, 0.12501, 0.12501, 0.145932, 0.145932, 0.149245, 0.150636, 0.187549]"
CCOC(=O)C1C(=O)C=C(O)CC1CCC(C)(C)OC,"[-0.362426, 0.122019, -0.295157, 0.627233, -0.611812, -0.290532, 0.519623, -0.627202, -0.453694, 0.456543, -0.49964, -0.288028, 0.049496, -0.158377, -0.219668, 0.383525, -0.431769, -0.431769, -0.367899, -0.126068, 0.119276, 0.119276, 0.119276, 0.075418, 0.075418, 0.150218, 0.163273, 0.472646, 0.141791, 0.141791, 0.066006, 0.081393, 0.081393, 0.086765, 0.086765, 0.124637, 0.124637, 0.124637, 0.124637, 0.124637, 0.124637, 0.092359, 0.092359, 0.092359]"
O=C([O-])c1ccc(CS(=O)c2ccccc2Cl)o1,"[-0.814797, 0.659453, -0.816373, 0.050855, -0.176311, -0.244309, 0.260924, -0.338872, 0.587672, -0.683827, -0.119685, -0.076539, -0.094146, -0.057695, -0.152331, 0.133481, -0.11809, -0.195645, 0.158659, 0.16502, 0.177727, 0.176321, 0.122305, 0.123974, 0.124843, 0.147384]"
CC(C)(C)OC(=O)C1Cc2ccccc2C1([NH3+])C(=O)[O-],"[-0.433764, 0.450422, -0.433764, -0.433764, -0.334579, 0.624231, -0.539304, -0.180036, -0.180753, 0.079204, -0.148248, -0.093378, -0.104268, -0.132012, -0.035827, 0.118651, -0.468276, 0.650541, -0.771787, -0.755276, 0.127103, 0.127103, 0.127103, 0.127103, 0.127103, 0.127103, 0.127103, 0.127103, 0.127103, 0.131282, 0.105589, 0.105589, 0.121355, 0.108269, 0.1103, 0.128008, 0.389223, 0.389223, 0.389223]"
O=C1N(/N=C/c2ccccc2)[C@@H]2NC(=O)N(C)[C@@H]2N1C,"[-0.620598, 0.573132, -0.121695, -0.204394, 0.032939, 0.048153, -0.130571, -0.097202, -0.094369, -0.097202, -0.130571, 0.181484, -0.490503, 0.661675, -0.701046, -0.237787, -0.207022, 0.13875, -0.209905, -0.202987, 0.097701, 0.108342, 0.111253, 0.108267, 0.111253, 0.108342, 0.092781, 0.36945, 0.114947, 0.114947, 0.114947, 0.107405, 0.116694, 0.116694, 0.116694]"
NC(=O)c1[nH]nc2c1C[NH+](CC1(O)C[NH2+]CCOC1)CC2,"[-0.689026, 0.596429, -0.684938, -0.024644, -0.092983, -0.368481, 0.152527, -0.079124, -0.04942, 0.000874, -0.159096, 0.28389, -0.615425, -0.096956, -0.162479, -0.037551, 0.034255, -0.283366, -0.066552, -0.050874, -0.194421, 0.39924, 0.39924, 0.363672, 0.135456, 0.135456, 0.314959, 0.14858, 0.14858, 0.450313, 0.137179, 0.137179, 0.35829, 0.35829, 0.100994, 0.100994, 0.080205, 0.080205, 0.109175, 0.109175, 0.136494, 0.136494, 0.123595, 0.123595]"
IC[C@H](O[C@@H]1C=C[C@H](OC(=O)C)C1)OCC,"[-0.135816, -0.244491, 0.361895, -0.40693, 0.214384, -0.14341, -0.175354, 0.234296, -0.330394, 0.726034, -0.641106, -0.512915, -0.260706, -0.369963, 0.121534, -0.359577, 0.149486, 0.147324, 0.064849, 0.063403, 0.123049, 0.130308, 0.057384, 0.177949, 0.158643, 0.167496, 0.118285, 0.103501, 0.057828, 0.060332, 0.11541, 0.1143, 0.112972]"
Cc1cccc(-n2nc(Cn3cncn3)nc2C2C3C[NH2+]CC23)c1C,"[-0.368237, 0.115708, -0.154112, -0.082792, -0.168041, 0.069176, 0.080637, -0.408607, 0.327545, -0.140138, 0.169498, 0.111748, -0.510946, 0.172695, -0.407485, -0.558489, 0.309525, -0.17057, -0.075685, -0.007855, -0.20546, -0.007855, -0.075685, 0.037143, -0.369395, 0.12221, 0.12221, 0.12221, 0.115727, 0.113976, 0.133212, 0.150413, 0.150413, 0.16593, 0.14571, 0.147712, 0.117891, 0.111557, 0.111557, 0.381058, 0.381058, 0.111557, 0.111557, 0.117891, 0.127942, 0.127942, 0.127942]"
Cn1cc(C(=O)[O-])c(=O)c2cccc(N3CCOCC3)c12,"[-0.25014, 0.067905, 0.026995, -0.278195, 0.736344, -0.822395, -0.823842, 0.409681, -0.675451, -0.105316, -0.094665, -0.092542, -0.147381, 0.094572, -0.203186, -0.068194, 0.050317, -0.362698, 0.050317, -0.068194, 0.082477, 0.122808, 0.122808, 0.122808, 0.158127, 0.110306, 0.119197, 0.122335, 0.07989, 0.07989, 0.068911, 0.068911, 0.068911, 0.068911, 0.07989, 0.07989]"
CCCN(CC(F)F)S(=O)(=O)c1ccc(C)c(C(N)=O)c1,"[-0.323539, -0.098075, -0.019158, -0.304775, -0.149895, 0.43612, -0.234086, -0.240032, 1.137154, -0.620682, -0.632841, -0.12492, -0.056914, -0.140872, 0.188059, -0.388568, -0.101102, 0.637154, -0.681931, -0.713294, -0.092747, 0.104976, 0.102671, 0.101704, 0.075219, 0.073381, 0.08105, 0.076692, 0.144502, 0.112743, 0.045, 0.133723, 0.136465, 0.129742, 0.13626, 0.132886, 0.399497, 0.39425, 0.144188]"
Cc1[nH]c(=O)[nH]c(=O)c1Cc1nnc(SC(C)c2ccccc2)o1,"[-0.421019, 0.350609, -0.415522, 0.733007, -0.711217, -0.474413, 0.57145, -0.659183, -0.229635, -0.224667, 0.411533, -0.364587, -0.357285, 0.316804, -0.077222, 0.060209, -0.365821, 0.058469, -0.136573, -0.091566, -0.101604, -0.085827, -0.149846, -0.217176, 0.159923, 0.162164, 0.153405, 0.389499, 0.401085, 0.143872, 0.151652, 0.094064, 0.122452, 0.130118, 0.119001, 0.111717, 0.108296, 0.109715, 0.106982, 0.117137]"
COc1c(C)c(OCC=C(C)C)c2c(c1C(=O)[O-])[C@@H](O)OC2,"[-0.119183, -0.275217, 0.18871, -0.03392, -0.351801, 0.177639, -0.315222, 0.09382, -0.2859, 0.22445, -0.382869, -0.382869, -0.068388, -0.062241, -0.174212, 0.703652, -0.757296, -0.766565, 0.398862, -0.687416, -0.384754, 0.059028, 0.097447, 0.097447, 0.097447, 0.124336, 0.124336, 0.124336, 0.068266, 0.068266, 0.108058, 0.119137, 0.119137, 0.119137, 0.119137, 0.119137, 0.119137, 0.030777, 0.383429, 0.081362, 0.081362]"
Cl[C@H]1C(=O)N(NC(=O)c2c(O)cccc2)[C@@H]1c1ccc(O)cc1,"[-0.133547, -0.075293, 0.508777, -0.533232, -0.106534, -0.314068, 0.535755, -0.620824, -0.18931, 0.334143, -0.507827, -0.254874, -0.037293, -0.144637, -0.07126, 0.024436, 0.016158, -0.112963, -0.241002, 0.332237, -0.585954, -0.241002, -0.112963, 0.15986, 0.33706, 0.466291, 0.149555, 0.112273, 0.114091, 0.113939, 0.104073, 0.110137, 0.13816, 0.477342, 0.13816, 0.110137]"
CCOC(=O)c1c(C)c2c(n1C)CCC(C(=O)OCC)C2=O,"[-0.362589, 0.125573, -0.272267, 0.577352, -0.629656, -0.141034, 0.145643, -0.359388, -0.254601, 0.184398, 0.044904, -0.22855, -0.194843, -0.114587, -0.254153, 0.637324, -0.619877, -0.296784, 0.123053, -0.363976, 0.493767, -0.568189, 0.118274, 0.118274, 0.118274, 0.067585, 0.067585, 0.123912, 0.123912, 0.123912, 0.126304, 0.126304, 0.126304, 0.119626, 0.119626, 0.096347, 0.096347, 0.148586, 0.074869, 0.074869, 0.119189, 0.119189, 0.119189]"
CCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1,"[-0.323563, -0.128352, 0.220978, -0.38995, -0.396134, 0.479828, -0.659574, 0.31895, -0.594275, -0.127429, -0.097256, -0.126929, -0.072923, -0.204914, 0.229566, -0.441445, 0.679684, -0.726155, -0.312413, 0.182572, -0.168579, -0.078598, -0.093804, -0.078598, -0.168579, 0.101131, 0.101131, 0.101131, 0.076998, 0.076998, 0.055294, 0.11473, 0.11473, 0.11473, 0.320833, 0.450355, 0.115393, 0.112328, 0.109895, 0.140106, 0.379673, 0.132085, 0.109895, 0.108474, 0.109895, 0.132085]"
Cc1nonc1NS(=O)(=O)c1cnn(-c2ccccc2)c1,"[-0.386703, 0.196508, -0.282403, 0.054905, -0.375564, 0.300288, -0.535343, 1.250476, -0.617123, -0.617123, -0.25436, 0.04676, -0.308527, 0.170734, 0.136018, -0.175798, -0.071757, -0.101319, -0.071757, -0.175798, -0.002788, 0.154774, 0.154774, 0.154774, 0.389298, 0.16633, 0.134993, 0.116396, 0.110959, 0.116396, 0.134993, 0.186984]"
s1c(SC)c2c(c1C(=O)NN)CCC/C2=N\OC,"[0.071763, -0.03146, -0.064062, -0.336081, -0.071967, 0.101128, -0.196044, 0.531377, -0.643033, -0.249375, -0.575778, -0.160295, -0.11141, -0.19547, 0.204444, -0.225386, -0.145219, -0.156377, 0.140484, 0.140484, 0.140484, 0.325982, 0.308277, 0.308277, 0.095992, 0.095992, 0.084798, 0.084798, 0.101858, 0.101858, 0.107986, 0.107986, 0.107986]"
O=C([O-])c1cccc2c1c(Br)nn2C1CCCCO1,"[-0.809014, 0.702787, -0.828579, -0.046338, -0.138004, -0.070327, -0.176235, 0.120505, -0.079965, 0.136578, -0.062945, -0.353093, 0.052942, 0.279144, -0.221432, -0.11082, -0.173281, 0.071144, -0.37601, 0.119074, 0.118392, 0.130011, 0.050779, 0.099186, 0.099186, 0.080597, 0.080597, 0.086279, 0.086279, 0.066281, 0.066281]"
C[NH+]1CCC(c2cccc(Cl)c2)(C(C)(C)O)CC1,"[-0.242283, 0.025534, -0.026122, -0.205229, 0.029556, 0.07939, -0.147388, -0.067429, -0.175374, 0.162919, -0.156794, -0.214687, 0.39264, -0.438398, -0.438398, -0.62318, -0.205229, -0.026122, 0.140385, 0.140385, 0.140385, 0.346618, 0.107865, 0.107865, 0.101833, 0.101833, 0.116218, 0.11237, 0.132443, 0.135451, 0.123192, 0.123192, 0.123192, 0.123192, 0.123192, 0.123192, 0.434395, 0.101833, 0.101833, 0.107865, 0.107865]"
CCOc1cc(Br)cn(C(C)(C)C(=O)[O-])c1=O,"[-0.362992, 0.121833, -0.259433, 0.12193, -0.237524, 0.058144, -0.109703, -0.054349, -0.081728, 0.197647, -0.393602, -0.394097, 0.649276, -0.787384, -0.783466, 0.426447, -0.640437, 0.116664, 0.117724, 0.121057, 0.072121, 0.077056, 0.158573, 0.127502, 0.119906, 0.120463, 0.127968, 0.119171, 0.128805, 0.122428]"
c1ccc2oc(C3=Nn4c(nnc4C4CCCO4)SC3)cc2c1,"[-0.119956, -0.076656, -0.20329, 0.215398, -0.193568, 0.138615, 0.21604, -0.2666, 0.069264, 0.183997, -0.38518, -0.349274, 0.209664, 0.141674, -0.174716, -0.148693, 0.078376, -0.357191, 0.018385, -0.226324, -0.229879, 0.004464, -0.120085, 0.110719, 0.112581, 0.145518, 0.081104, 0.097625, 0.099051, 0.089209, 0.087852, 0.038233, 0.072708, 0.176572, 0.162666, 0.176192, 0.125508]"
O=C(c1ccccc1)c1c(C#N)n(-c2ccccc2)nc1,"[-0.540625, 0.461712, -0.039815, -0.107964, -0.09312, -0.079502, -0.087987, -0.112545, -0.147243, 0.073691, 0.282798, -0.424196, 0.144842, 0.121424, -0.163133, -0.069757, -0.089801, -0.073598, -0.155681, -0.2919, 0.020495, 0.119353, 0.116918, 0.111596, 0.116067, 0.118464, 0.140798, 0.118696, 0.117245, 0.121289, 0.132826, 0.158655]"
C=Cn1ccnc1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.365183, 0.031195, 0.057206, -0.091485, -0.014545, -0.446906, 0.111747, 0.503411, -0.571041, -0.385023, 0.259976, -0.181879, -0.066237, -0.120559, -0.118529, 0.764443, -0.257394, -0.257394, -0.257394, -0.193603, 0.163327, 0.163327, 0.110016, 0.159995, 0.136555, 0.337366, 0.124284, 0.122601, 0.123574, 0.158154]"
N#CC1(C#N)[C@H](c2cccnc2)[C@H]1C(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.429345, 0.296485, 0.048427, 0.296485, -0.429345, -0.060357, 0.03902, -0.079136, -0.135023, 0.103093, -0.415545, 0.064691, -0.194549, 0.452034, -0.486762, 0.039774, -0.206095, 0.049587, -0.196648, 0.049587, -0.196648, 0.049587, -0.196648, -0.206095, -0.206095, 0.160732, 0.143934, 0.135004, 0.100127, 0.109354, 0.169349, 0.086173, 0.086173, 0.053467, 0.075597, 0.075597, 0.053467, 0.075597, 0.075597, 0.053467, 0.075597, 0.075597, 0.086173, 0.086173, 0.086173, 0.086173]"
CCOC(=O)[C@@]1(CC=Cc2ccccc2)CCC[NH2+]C1,"[-0.363147, 0.116663, -0.259133, 0.597529, -0.612732, -0.001905, -0.177544, -0.085865, -0.154952, 0.101819, -0.150073, -0.095461, -0.112084, -0.095461, -0.150073, -0.181965, -0.144437, -0.010066, -0.192338, -0.053888, 0.120577, 0.120577, 0.120577, 0.07533, 0.07533, 0.103365, 0.103365, 0.096261, 0.113155, 0.103888, 0.105927, 0.106288, 0.105927, 0.103888, 0.096668, 0.096668, 0.091554, 0.091554, 0.103772, 0.103772, 0.380718, 0.380718, 0.112617, 0.112617]"
[NH3+]C(C(=O)N1CCSc2ccccc2C1)c1ccccc1,"[-0.446221, 0.01896, 0.458919, -0.622186, -0.131381, -0.031396, -0.152342, -0.146063, 0.021043, -0.127011, -0.08797, -0.088736, -0.134289, 0.039757, -0.061571, 0.030484, -0.137309, -0.085794, -0.089747, -0.085794, -0.137309, 0.400651, 0.400651, 0.400651, 0.149094, 0.105655, 0.105655, 0.104935, 0.104935, 0.114039, 0.115246, 0.110017, 0.120727, 0.086929, 0.086929, 0.125748, 0.112934, 0.112476, 0.112934, 0.125748]"
n1c(N)nc2c(c1N)c1c(n(C(C)(C)C)c(CC)c1)cc2,"[-0.692178, 0.619483, -0.740281, -0.699082, 0.259729, -0.186556, 0.492688, -0.639055, 0.023705, 0.085115, -0.135585, 0.365459, -0.415286, -0.415286, -0.415286, 0.191436, -0.139641, -0.315204, -0.387105, -0.132818, -0.215757, 0.376005, 0.376005, 0.371982, 0.371982, 0.123938, 0.123938, 0.123938, 0.123938, 0.123938, 0.123938, 0.123938, 0.123938, 0.123938, 0.092342, 0.092342, 0.102861, 0.102861, 0.102861, 0.151691, 0.120848, 0.11428]"
Oc1ccc(Cl)cc1C1=CC(C(F)(F)F)=NCCN1,"[-0.532664, 0.304434, -0.223083, -0.131382, 0.123263, -0.160349, -0.176639, -0.088752, 0.28766, -0.387431, 0.112333, 0.71266, -0.251702, -0.251702, -0.251702, -0.479442, 0.004562, 0.010769, -0.316625, 0.461713, 0.148262, 0.13301, 0.140615, 0.131422, 0.079979, 0.079979, 0.087726, 0.087726, 0.34536]"
COc1ccc(-c2ncsc2Br)cc1OC,"[-0.128464, -0.238477, 0.159249, -0.217702, -0.135274, 0.039892, 0.145738, -0.393649, 0.035489, 0.088112, -0.07783, -0.020836, -0.266357, 0.163595, -0.240063, -0.120803, 0.108789, 0.108789, 0.108789, 0.135153, 0.117864, 0.173343, 0.128285, 0.108789, 0.108789, 0.108789]"
O=CNCCc1c(C)c2c(oc3c2cccc3)c(C)c1,"[-0.707819, 0.448887, -0.359708, 0.017804, -0.19036, 0.034642, 0.081547, -0.36177, -0.10722, 0.133004, -0.226359, 0.209496, -0.03488, -0.121247, -0.130888, -0.084817, -0.208652, 0.063839, -0.349799, -0.214425, 0.079911, 0.369415, 0.081747, 0.081747, 0.091663, 0.091663, 0.121248, 0.121248, 0.121248, 0.117551, 0.109662, 0.110231, 0.141018, 0.119284, 0.119284, 0.119284, 0.112523]"
CCOC(=O)n1[nH]c(=O)c2c(Br)cccc12,"[-0.374679, 0.132558, -0.284627, 0.678153, -0.603473, -0.101501, -0.33271, 0.556371, -0.638622, -0.18514, 0.131578, -0.099424, -0.163063, -0.025721, -0.173798, 0.172912, 0.121945, 0.121945, 0.121945, 0.079945, 0.079945, 0.376262, 0.140692, 0.130494, 0.138013]"
Oc1cc(Cl)ccc1I,"[-0.513358, 0.323541, -0.282726, 0.18103, -0.13847, -0.193469, -0.07401, -0.10399, -0.067384, 0.43347, 0.163194, 0.139838, 0.132336]"
[NH3+]CCc1csc(C2C3C=CC(C3)C2C(=O)[O-])n1,"[-0.438026, 0.071568, -0.218654, 0.237035, -0.298561, 0.055006, 0.184686, -0.064479, 0.010183, -0.145663, -0.159608, 0.019717, -0.195938, -0.167307, 0.714057, -0.814962, -0.841306, -0.466477, 0.394825, 0.394825, 0.394825, 0.08706, 0.08706, 0.113029, 0.113029, 0.189648, 0.081607, 0.080353, 0.121408, 0.117638, 0.077859, 0.085669, 0.085669, 0.094223]"
Cc1nc(C)c(C2CC(O)C(C(=O)[O-])C[NH+]2C)o1,"[-0.454055, 0.49778, -0.58154, 0.200656, -0.375939, 0.03465, 0.062467, -0.248355, 0.252527, -0.648051, -0.226095, 0.711666, -0.789422, -0.777284, -0.042518, 0.006577, -0.247543, -0.217885, 0.161492, 0.161492, 0.161492, 0.135509, 0.135509, 0.135509, 0.143975, 0.119018, 0.119018, 0.046177, 0.378858, 0.130286, 0.120687, 0.120687, 0.331207, 0.14715, 0.14715, 0.14715]"
Sc1nn(-c2ccccc2)c(-c2ccccc2)n1,"[-0.203091, 0.340972, -0.421151, 0.089617, 0.146584, -0.166776, -0.076622, -0.102809, -0.076622, -0.166776, 0.280508, 0.003571, -0.121626, -0.0898, -0.087582, -0.0898, -0.121626, -0.558154, 0.23691, 0.122774, 0.116614, 0.112974, 0.116614, 0.122774, 0.123702, 0.115997, 0.113125, 0.115997, 0.123702]"
CC1=CC2=NC(C(F)(F)F)(C(F)(F)F)N=C(C)N2C=C1,"[-0.38492, 0.246246, -0.299685, 0.415583, -0.61674, 0.057696, 0.705511, -0.230844, -0.230844, -0.230844, 0.705511, -0.230844, -0.230844, -0.230844, -0.513057, 0.489713, -0.456566, -0.132442, 0.041076, -0.23677, 0.136098, 0.136098, 0.136098, 0.154537, 0.16787, 0.16787, 0.16787, 0.151774, 0.145693]"
COc1ccc(C(=O)Nc2nc(O)ns2)cc1,"[-0.13394, -0.22799, 0.290463, -0.226659, -0.065646, -0.109382, 0.565895, -0.559519, -0.394761, 0.379103, -0.597732, 0.656868, -0.546202, -0.628735, 0.138422, -0.065646, -0.226659, 0.110762, 0.110762, 0.110762, 0.141212, 0.129927, 0.382106, 0.49545, 0.129927, 0.141212]"
[NH3+]Cc1nnc(Cn2cc(Cl)c(=O)c(Cl)c2)o1,"[-0.428744, -0.074668, 0.376641, -0.337044, -0.341828, 0.379042, -0.170839, 0.091407, -0.043992, -0.016767, -0.085224, 0.349724, -0.657737, -0.016767, -0.085224, -0.043992, -0.211716, 0.409341, 0.409341, 0.409341, 0.175937, 0.175937, 0.186411, 0.186411, 0.182506, 0.182506]"
CCCCc1c(C(=O)[O-])sc(=O)n1C(C)(C)C(=O)[O-],"[-0.327235, -0.075434, -0.115896, -0.203354, 0.205148, -0.257801, 0.72253, -0.827682, -0.799, -0.034483, 0.458192, -0.577899, -0.186782, 0.20902, -0.393861, -0.393861, 0.651438, -0.801729, -0.797174, 0.097559, 0.097559, 0.097559, 0.067952, 0.067952, 0.071239, 0.071239, 0.103314, 0.103314, 0.128029, 0.128029, 0.128029, 0.128029, 0.128029, 0.128029]"
O=C1OC2=C[C@@](O)(C)[C@H]3[C@](O)(CC2=C1C)[C@H](C)CC3,"[-0.601168, 0.577205, -0.327578, 0.185531, -0.248797, 0.398625, -0.614471, -0.440452, -0.131465, 0.322236, -0.639178, -0.247529, 0.049286, -0.052915, -0.33773, -0.022811, -0.355662, -0.151361, -0.143563, 0.156103, 0.429426, 0.13028, 0.12499, 0.128422, 0.075673, 0.427908, 0.121438, 0.109775, 0.131945, 0.129904, 0.131649, 0.068258, 0.11069, 0.101689, 0.105694, 0.071007, 0.077832, 0.078968, 0.070145]"
Oc1ccccc1C1=NC2(CC[NH2+]CC2)[NH2+]C(c2ccccc2O)C1,"[-0.50898, 0.308657, -0.255641, -0.055436, -0.148613, -0.101068, -0.127954, 0.330322, -0.453568, 0.37933, -0.270089, 0.016015, -0.199223, 0.016015, -0.270089, -0.334787, 0.153099, -0.09839, -0.111722, -0.145389, -0.064916, -0.248343, 0.287239, -0.509561, -0.286536, 0.457804, 0.142609, 0.107548, 0.109578, 0.112432, 0.140951, 0.140951, 0.105004, 0.105004, 0.373821, 0.373821, 0.105004, 0.105004, 0.140951, 0.140951, 0.356334, 0.356334, 0.104128, 0.117599, 0.108584, 0.111113, 0.143402, 0.463917, 0.138393, 0.138393]"
Clc1ccc(N/C=C2\C(=O)N(c3ncccn3)CC2)cc1,"[-0.162643, 0.12879, -0.148024, -0.182074, 0.214169, -0.29099, 0.084473, -0.187998, 0.50647, -0.630716, -0.188581, 0.504489, -0.482095, 0.167209, -0.227697, 0.169155, -0.488555, -0.012835, -0.153036, -0.188841, -0.143478, 0.133756, 0.144345, 0.311874, 0.141082, 0.104263, 0.142417, 0.104968, 0.082428, 0.08225, 0.095361, 0.095174, 0.139877, 0.135013]"
O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,"[-0.584528, 0.468409, -0.222299, -0.022871, -0.282605, 0.392578, -0.544394, -0.366415, 0.298073, -0.264033, 0.042189, -0.169706, 0.044058, -0.12427, -0.242251, 0.332294, -0.58383, -0.242251, -0.12427, 0.11407, 0.150779, 0.481852, 0.165513, 0.088598, 0.088598, 0.125001, 0.114755, 0.138013, 0.476173, 0.138013, 0.114755]"
O=C([O-])c1ccccc1Sc1ccccc1CO,"[-0.796039, 0.694991, -0.82682, -0.078754, -0.117306, -0.085903, -0.093653, -0.125063, 0.04222, -0.139059, 0.011462, -0.121939, -0.101126, -0.092488, -0.137758, 0.036677, 0.086718, -0.605023, 0.119592, 0.112339, 0.11085, 0.116952, 0.104374, 0.11297, 0.111007, 0.102072, 0.060408, 0.060408, 0.437891]"
Cc1cn2c(C3NC(N)=Nc4nc5ccccc5n43)c(C)nc2s1,"[-0.362986, 0.069659, -0.12954, 0.0085, -0.08741, 0.27012, -0.479089, 0.647175, -0.678373, -0.746611, 0.497251, -0.68946, 0.170502, -0.177175, -0.123354, -0.113487, -0.18452, 0.099958, -0.207365, 0.225498, -0.372234, -0.592966, 0.216977, 0.008223, 0.137501, 0.137501, 0.137501, 0.191051, 0.104838, 0.387682, 0.393782, 0.393782, 0.12437, 0.104276, 0.107001, 0.124652, 0.128923, 0.128923, 0.128923]"
S=C1N(CC)CC(CC[NH+](C)C)Oc2ncccc21,"[-0.671817, 0.276454, -0.006019, 0.023486, -0.348422, -0.147079, 0.210779, -0.226372, -0.046789, 0.087411, -0.2493, -0.250715, -0.302986, 0.4009, -0.497883, 0.153167, -0.176679, -0.016504, -0.136845, 0.073392, 0.09483, 0.118089, 0.112425, 0.12477, 0.146069, 0.138275, 0.080496, 0.116903, 0.117495, 0.118947, 0.118518, 0.334361, 0.13869, 0.142374, 0.14893, 0.13788, 0.145674, 0.152945, 0.10301, 0.138492, 0.122649]"
O=C1N(c2ccccc2)C(=O)[C@H]2[C@H]3C(=O)N(C)[C@H](C=C3)[C@H]12,"[-0.53534, 0.568732, -0.284336, 0.191996, -0.178211, -0.082763, -0.105587, -0.082763, -0.178211, 0.559201, -0.53309, -0.134485, -0.091802, 0.520378, -0.660941, -0.171153, -0.212096, 0.124773, -0.16834, -0.113276, -0.19075, 0.130855, 0.114404, 0.110803, 0.114404, 0.130855, 0.139893, 0.126711, 0.117589, 0.117589, 0.117589, 0.113656, 0.136373, 0.140166, 0.14718]"
CC(O)c1cccc(N2Cc3cnn(CCO)c3C2)[nH+]1,"[-0.414074, 0.247338, -0.633877, 0.208883, -0.238447, 0.027311, -0.25449, 0.354982, -0.100679, -0.044364, -0.072942, -0.041493, -0.43476, 0.162237, -0.108908, 0.107915, -0.6335, 0.059792, -0.079445, -0.288847, 0.129515, 0.129515, 0.129515, 0.084416, 0.434996, 0.166855, 0.145132, 0.167815, 0.114313, 0.114313, 0.143754, 0.112452, 0.112452, 0.064192, 0.064192, 0.454315, 0.123527, 0.123527, 0.362567]"
COC(=O)c1nnsc1NS(=O)(=O)c1ccc(Cl)cc1,"[-0.126179, -0.259449, 0.586546, -0.57273, -0.129759, -0.11583, -0.227031, 0.148767, 0.212014, -0.467074, 1.187832, -0.560154, -0.553809, -0.140939, -0.044614, -0.146156, 0.187825, -0.112513, -0.144532, -0.041656, 0.11519, 0.11519, 0.11519, 0.347487, 0.154692, 0.158502, 0.158502, 0.154692]"
CC(C)(C)OC(=O)NC1(c2nc(-c3ccncc3)no2)CC1,"[-0.43749, 0.457432, -0.424407, -0.435952, -0.353118, 0.775098, -0.707569, -0.514283, 0.19904, 0.361447, -0.47394, 0.308309, 0.070611, -0.154337, 0.112218, -0.409245, 0.111811, -0.148675, -0.283265, -0.0669, -0.258478, -0.262328, 0.127451, 0.132958, 0.122869, 0.12668, 0.1288, 0.125023, 0.127014, 0.122651, 0.132729, 0.376914, 0.135736, 0.100816, 0.101791, 0.130803, 0.126215, 0.13979, 0.140678, 0.135103]"
N=c1ccccn1CC(=O)c1ccc(-c2ccccc2)cc1,"[-0.942596, 0.426827, -0.240232, -0.022573, -0.216921, 0.014689, -0.021782, -0.198994, 0.470798, -0.535455, -0.06272, -0.085184, -0.13843, 0.086341, 0.050844, -0.141561, -0.090969, -0.106368, -0.090969, -0.141561, -0.13843, -0.085184, 0.329326, 0.13006, 0.12457, 0.129595, 0.144915, 0.16391, 0.16391, 0.122008, 0.118118, 0.110945, 0.107208, 0.107584, 0.107208, 0.110945, 0.118118, 0.122008]"
Nc1nc2nc3c(c(C4CC=CCC4)c2c(=O)[nH]1)C(=O)CCC3,"[-0.657516, 0.6496, -0.687965, 0.440004, -0.550523, 0.323885, -0.219407, 0.174998, -0.020196, -0.140077, -0.129287, -0.138336, -0.108862, -0.156905, -0.264649, 0.59408, -0.610644, -0.46767, 0.504045, -0.553362, -0.275578, -0.097094, -0.213927, 0.402748, 0.402748, 0.076625, 0.08388, 0.08388, 0.095445, 0.090868, 0.081944, 0.081944, 0.077452, 0.077452, 0.405246, 0.125689, 0.125689, 0.084434, 0.084434, 0.112454, 0.112454]"
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,"[-0.612002, 0.588206, -0.229204, -0.130723, 0.03118, -0.376056, -0.050103, 0.138391, -0.390286, -0.075064, 0.075033, 0.071092, -0.584499, 0.450838, -0.544529, -0.095807, -0.207111, -0.131938, -0.160355, -0.164844, -0.160207, -0.182729, -0.118318, -0.175801, 0.11223, 0.11223, 0.11223, 0.118157, 0.118157, 0.118157, 0.068053, 0.109682, 0.109682, 0.109682, 0.05208, 0.069706, 0.446206, 0.094711, 0.093983, 0.093983, 0.084863, 0.084863, 0.080142, 0.080142, 0.074887, 0.074887, 0.078502, 0.078502, 0.07624, 0.07624, 0.072498, 0.072498, 0.080822, 0.080822]"
[O-]C(=O)C1=NN(C(=O)C(CC)CC)[C@H](NC(=O)C)[C@@H]([NH+]=C(N)N)C1,"[-0.800662, 0.676282, -0.785606, 0.133818, -0.299632, -0.064899, 0.502137, -0.584066, -0.104444, -0.088823, -0.3212, -0.088351, -0.325896, 0.190078, -0.464056, 0.654349, -0.660128, -0.490524, 0.112105, -0.460118, 0.684027, -0.702918, -0.692368, -0.256693, 0.081379, 0.068578, 0.071931, 0.10293, 0.103817, 0.099118, 0.067725, 0.08144, 0.102819, 0.098425, 0.110006, 0.083072, 0.366175, 0.158867, 0.164711, 0.153901, 0.108937, 0.315587, 0.394046, 0.423618, 0.40748, 0.402592, 0.133934, 0.136499]"
N#CCn1c(C2CCCO2)c(C(=O)[O-])sc1=O,"[-0.502082, 0.351347, -0.0771, -0.099364, 0.099419, 0.162058, -0.198837, -0.160391, 0.071874, -0.352801, -0.225718, 0.719643, -0.819232, -0.77417, 0.01655, 0.441068, -0.576387, 0.169716, 0.169716, 0.064681, 0.104478, 0.104478, 0.093429, 0.093429, 0.062097, 0.062097]"
O=C([O-])C(c1cccs1)[NH+]1CCN(c2ccccc2)CC1,"[-0.790214, 0.668547, -0.749337, -0.07054, -0.036019, -0.148056, -0.114477, -0.180538, 0.070462, -0.014709, -0.058989, -0.049385, -0.19875, 0.181201, -0.219456, -0.07985, -0.143145, -0.085369, -0.206812, -0.046043, -0.064389, 0.15587, 0.144069, 0.133929, 0.168233, 0.314278, 0.126691, 0.126691, 0.08981, 0.08981, 0.11824, 0.107578, 0.101849, 0.107578, 0.11824, 0.08981, 0.08981, 0.126691, 0.126691]"
CC(CCc1ccco1)NC(=O)c1ccccc1F,"[-0.393648, 0.212068, -0.172683, -0.198103, 0.233921, -0.273864, -0.213018, -0.002228, -0.193028, -0.420687, 0.586946, -0.718739, -0.175856, -0.083909, -0.113415, -0.057752, -0.227441, 0.275265, -0.153511, 0.11796, 0.11796, 0.11796, 0.05065, 0.088868, 0.088868, 0.104193, 0.104193, 0.154283, 0.146463, 0.124492, 0.357183, 0.126395, 0.116734, 0.11901, 0.154471]"
CC(=O)N1c2ccc(N)cc2C(C)(c2ccc(N)cc2)CC1(C)C,"[-0.477523, 0.615737, -0.697801, -0.246964, 0.094201, -0.15927, -0.242423, 0.295129, -0.722891, -0.267989, 0.005251, 0.13855, -0.371628, 0.008258, -0.12582, -0.237018, 0.288284, -0.749439, -0.237018, -0.12582, -0.258926, 0.333527, -0.417332, -0.417332, 0.153614, 0.153614, 0.153614, 0.127047, 0.128915, 0.347766, 0.347766, 0.124343, 0.113513, 0.113513, 0.113513, 0.105933, 0.12387, 0.355978, 0.355978, 0.12387, 0.105933, 0.096821, 0.096821, 0.122306, 0.122306, 0.122306, 0.122306, 0.122306, 0.122306]"
C=C[C@]12CC(=O)CC[C@H]1[C@H]([NH2+]C)Cc1ccc(OC)c(OC)c12,"[-0.300989, -0.082499, 0.131967, -0.341628, 0.569502, -0.60596, -0.267008, -0.14286, -0.082078, 0.112323, -0.181963, -0.200153, -0.226731, 0.059474, -0.155845, -0.226839, 0.13896, -0.192816, -0.135362, 0.105455, -0.187825, -0.128125, -0.099353, 0.132118, 0.132118, 0.098791, 0.140408, 0.140408, 0.120207, 0.120207, 0.099852, 0.099852, 0.085332, 0.100718, 0.351197, 0.351197, 0.1378, 0.1378, 0.1378, 0.105209, 0.105209, 0.114774, 0.130566, 0.105474, 0.105474, 0.105474, 0.094121, 0.094121, 0.094121]"
CC(=O)OC(C)(C)c1ncc2n1CC[NH+](Cc1ccccc1)C2,"[-0.510733, 0.73349, -0.613619, -0.349826, 0.352494, -0.439954, -0.439954, 0.205087, -0.529323, -0.097864, 0.083221, -0.054161, -0.057859, -0.069462, 0.003889, -0.101593, 0.062379, -0.147607, -0.092924, -0.094331, -0.092924, -0.147607, -0.091154, 0.166496, 0.166496, 0.166496, 0.138518, 0.138518, 0.138518, 0.138518, 0.138518, 0.138518, 0.13885, 0.12699, 0.12699, 0.140788, 0.140788, 0.318153, 0.139685, 0.139685, 0.127098, 0.109762, 0.107796, 0.109762, 0.127098, 0.153147, 0.153147]"
[S+]1(=O)(O)N(Cc2ccc(C)cc2)CCOCC1,"[1.217222, -0.513082, -0.581995, -0.276301, -0.065894, 0.052475, -0.141856, -0.154907, 0.160603, -0.375927, -0.164641, -0.141359, -0.069211, 0.041732, -0.345024, 0.098915, -0.404385, 0.535323, 0.137681, 0.101989, 0.107604, 0.11344, 0.11927, 0.118381, 0.119239, 0.111272, 0.115053, 0.101882, 0.147587, 0.089772, 0.071339, 0.110469, 0.067753, 0.262225, 0.233356]"
O=C([O-])Cc1csc(C2(c3cccc4ccccc34)CC2)n1,"[-0.828867, 0.755532, -0.84904, -0.34169, 0.25183, -0.291051, 0.046667, 0.171229, 0.05594, 0.010452, -0.130759, -0.095555, -0.148729, 0.066884, -0.148729, -0.102296, -0.092028, -0.14364, 0.019545, -0.231968, -0.231968, -0.452147, 0.131883, 0.131883, 0.184305, 0.110346, 0.110879, 0.113961, 0.113961, 0.10934, 0.108402, 0.100639, 0.123698, 0.123698, 0.123698, 0.123698]"
O=C(NN1CC(CCCOC)=CCC1)c1ccccc1,"[-0.692773, 0.541495, -0.336086, -0.086611, -0.096006, 0.056034, -0.158293, -0.168393, 0.070143, -0.332194, -0.124814, -0.189456, -0.130775, -0.053701, -0.049099, -0.114631, -0.093732, -0.091171, -0.093732, -0.114631, 0.337403, 0.08457, 0.08457, 0.089408, 0.089408, 0.079269, 0.079269, 0.059297, 0.059297, 0.091503, 0.091503, 0.091503, 0.10821, 0.088068, 0.088068, 0.07988, 0.07988, 0.119405, 0.113742, 0.111027, 0.113742, 0.119405]"
COc1ccc(C2Oc3ccccc3N2C(C)=O)cc1,"[-0.127875, -0.245893, 0.269527, -0.225566, -0.09711, -0.041084, 0.261366, -0.293584, 0.195335, -0.2116, -0.093162, -0.1217, -0.175859, 0.083459, -0.231235, 0.62986, -0.482592, -0.664747, -0.09711, -0.225566, 0.106643, 0.106643, 0.106643, 0.134517, 0.116239, 0.081283, 0.143911, 0.109541, 0.111965, 0.132432, 0.164855, 0.164855, 0.164855, 0.116239, 0.134517]"
Nc1nc(-c2ccccn2)nn1C(=O)C=C1CCCCC1,"[-0.65671, 0.552764, -0.663464, 0.294538, 0.181787, -0.149664, -0.027761, -0.141201, 0.106422, -0.423769, -0.39131, -0.060586, 0.560874, -0.550063, -0.381543, 0.257079, -0.190782, -0.113635, -0.123266, -0.113635, -0.190782, 0.386839, 0.386839, 0.12786, 0.126712, 0.131594, 0.099214, 0.126295, 0.104738, 0.104738, 0.072368, 0.072368, 0.065463, 0.065463, 0.072368, 0.072368, 0.104738, 0.104738]"
Cc1nn2c(nc1=O)-c1ccccc1NC2CC(C)C,"[-0.389735, 0.154272, -0.184488, 0.017092, 0.350065, -0.565422, 0.520149, -0.671136, -0.129289, -0.073909, -0.133917, -0.05004, -0.198692, 0.23802, -0.453856, 0.238559, -0.238689, 0.126787, -0.363547, -0.363547, 0.140948, 0.140948, 0.140948, 0.105757, 0.116681, 0.114447, 0.134653, 0.345845, 0.057404, 0.104853, 0.104853, 0.039418, 0.104095, 0.104095, 0.104095, 0.104095, 0.104095, 0.104095]"
O=C1OC([NH+]2CCc3ccccc3C2)c2ccccc21,"[-0.556107, 0.606623, -0.325537, 0.22681, -0.05514, -0.031723, -0.186407, 0.052734, -0.150916, -0.100237, -0.107266, -0.144225, 0.035306, -0.083736, 0.007359, -0.109342, -0.052509, -0.084079, -0.059151, -0.111847, 0.151699, 0.343149, 0.122502, 0.122502, 0.113198, 0.113198, 0.11212, 0.108287, 0.109539, 0.119681, 0.141406, 0.141406, 0.14232, 0.12796, 0.126857, 0.133566]"
CCN(CC)c1cc(N2CC([NH+]3CCCCC3C)C2)nc(N)n1,"[-0.350409, 0.025091, -0.135696, 0.025091, -0.350409, 0.402511, -0.470698, 0.405149, -0.210003, -0.088477, 0.056838, -0.026373, -0.051225, -0.157093, -0.124714, -0.189568, 0.153348, -0.399906, -0.088477, -0.66598, 0.621459, -0.7277, -0.637109, 0.109531, 0.109531, 0.109531, 0.071244, 0.071244, 0.071244, 0.071244, 0.109531, 0.109531, 0.109531, 0.150147, 0.111331, 0.111331, 0.113067, 0.311714, 0.118749, 0.118749, 0.097919, 0.097919, 0.081305, 0.081305, 0.099833, 0.099833, 0.09002, 0.131552, 0.131552, 0.131552, 0.111331, 0.111331, 0.370825, 0.370825]"
[NH3+]C(C(=O)[O-])c1c2ccccc2cc2ccccc12,"[-0.434365, 0.008263, 0.66941, -0.788025, -0.775495, -0.055082, 0.029207, -0.158422, -0.08684, -0.102916, -0.141059, 0.067113, -0.179936, 0.065843, -0.137149, -0.102546, -0.080312, -0.149645, 0.025705, 0.384904, 0.384904, 0.384904, 0.134852, 0.114109, 0.112451, 0.112523, 0.116703, 0.125113, 0.116703, 0.112523, 0.112451, 0.114109]"
S1C(NC(C)(C)C)=NN=C(c2c(C)n(CCOC)c(C)c2)C1,"[-0.037379, 0.347833, -0.400442, 0.405371, -0.412323, -0.419159, -0.421924, -0.493444, -0.344834, 0.23661, -0.159265, 0.141507, -0.386137, -0.048067, -0.073741, 0.036703, -0.301868, -0.134349, 0.163298, -0.384217, -0.359851, -0.20405, 0.338091, 0.126116, 0.124918, 0.125053, 0.110738, 0.124537, 0.127055, 0.103444, 0.122733, 0.124353, 0.130047, 0.137651, 0.126031, 0.100887, 0.09635, 0.064884, 0.074824, 0.092425, 0.089759, 0.107183, 0.11727, 0.122426, 0.143644, 0.139583, 0.154653, 0.125071]"
Cc1oc(Br)cc1C1CC[NH+](C)CC1[NH3+],"[-0.405433, 0.242444, -0.210403, 0.186766, -0.080219, -0.296758, -0.08462, -0.052198, -0.170876, -0.052549, 0.043844, -0.247904, -0.112164, 0.14307, -0.463046, 0.140554, 0.140554, 0.140554, 0.182135, 0.109517, 0.106544, 0.106544, 0.125525, 0.125525, 0.345825, 0.145109, 0.145109, 0.145109, 0.145933, 0.145933, 0.108487, 0.400363, 0.400363, 0.400363]"
CC(C)C(=O)NC([NH2+]Cc1cccnc1)C(Cl)(Cl)Cl,"[-0.347816, -0.008638, -0.342432, 0.590816, -0.607733, -0.474432, 0.164335, -0.241069, -0.045573, 0.025459, -0.084193, -0.134173, 0.11016, -0.417705, 0.056456, 0.222222, -0.073319, -0.079495, -0.073772, 0.11228, 0.11228, 0.11228, 0.100342, 0.11228, 0.11228, 0.11228, 0.354149, 0.156792, 0.342962, 0.342962, 0.144748, 0.144748, 0.150576, 0.133383, 0.096223, 0.120337]"
Cc1ccc(CNc2nc(-c3ccco3)nn2S(C)(=O)=O)cc1,"[-0.372489, 0.156138, -0.162692, -0.145716, 0.061361, -0.00086, -0.406346, 0.485254, -0.592911, 0.295909, 0.120774, -0.189571, -0.201486, 0.042384, -0.166458, -0.421359, -0.175336, 1.282729, -0.580717, -0.596142, -0.598397, -0.139285, -0.160982, 0.11749, 0.117702, 0.118105, 0.111477, 0.111645, 0.075388, 0.081022, 0.320079, 0.158388, 0.156756, 0.143966, 0.227381, 0.261372, 0.240813, 0.114058, 0.110555]"
O=C([O-])CCC[NH2+]Cc1nc2ccccc2[nH]c1=O,"[-0.872726, 0.753005, -0.824739, -0.278878, -0.132516, -0.006178, -0.186045, -0.074889, 0.12768, -0.34624, 0.124561, -0.14305, -0.10456, -0.055021, -0.198003, 0.185603, -0.339928, 0.484706, -0.62841, 0.113699, 0.113699, 0.088339, 0.088339, 0.107342, 0.107342, 0.351686, 0.351686, 0.138951, 0.138951, 0.128597, 0.117187, 0.119823, 0.149648, 0.400338]"
O=C(NCC(CO)Cc1cccs1)c1c(O)cccc1O,"[-0.700069, 0.601002, -0.391942, 0.00169, -0.0278, 0.102133, -0.627406, -0.186753, 0.04677, -0.195775, -0.116896, -0.212021, 0.022639, -0.321229, 0.343521, -0.546163, -0.30224, -0.029546, -0.304489, 0.339218, -0.511089, 0.342618, 0.075662, 0.075662, 0.071245, 0.047425, 0.047425, 0.432789, 0.097469, 0.097469, 0.133354, 0.1241, 0.157977, 0.462569, 0.139767, 0.10858, 0.139767, 0.462569]"
O=C(NCc1cn2c(n1)SCC2)C1N=c2ccc(F)cc2=N1,"[-0.658004, 0.550666, -0.381066, -0.005806, 0.144393, -0.177456, 0.002078, 0.22771, -0.58071, -0.078513, -0.139563, -0.001868, 0.114274, -0.435155, 0.214963, -0.110834, -0.162566, 0.340554, -0.14497, -0.318962, 0.255331, -0.478973, 0.352315, 0.093746, 0.093746, 0.169257, 0.123544, 0.123544, 0.100613, 0.100613, 0.164293, 0.14698, 0.174059, 0.18177]"
O=C(c1cnccn1)N1CC(n2ccnc2)Cc2ccccc21,"[-0.603188, 0.480625, 0.079645, 0.038912, -0.316291, 0.064513, 0.071989, -0.329515, -0.161619, -0.075089, 0.109877, 0.001194, -0.122077, -0.048278, -0.537256, 0.103085, -0.221526, 0.049554, -0.139856, -0.09551, -0.087339, -0.16105, 0.097692, 0.132363, 0.11946, 0.124844, 0.109792, 0.109792, 0.102982, 0.159496, 0.127586, 0.117004, 0.113208, 0.113208, 0.120171, 0.112124, 0.114955, 0.124526]"
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1,"[-0.435101, 0.453204, -0.433064, -0.426087, -0.356725, 0.690807, -0.687053, -0.220149, -0.005488, -0.156902, -0.038263, 0.31833, -0.393131, 0.54556, -0.688029, -0.129675, 0.410662, -0.562818, -0.226368, -0.115953, -0.136408, -0.150845, -0.015934, -0.034575, 0.120877, 0.126068, 0.129465, 0.125189, 0.132043, 0.121478, 0.123922, 0.126109, 0.124452, 0.069258, 0.077677, 0.085881, 0.097638, 0.079807, 0.166732, 0.123354, 0.114478, 0.088203, 0.077418, 0.075909, 0.074039, 0.094378, 0.086886, 0.093001, 0.096846, 0.08955, 0.07335]"
Cc1cc(C)c(-c2onc(C)c2CC(=O)[O-])c(C)c1,"[-0.372418, 0.18089, -0.25024, 0.151905, -0.379539, -0.13062, 0.183877, -0.086555, -0.39752, 0.252587, -0.380223, -0.09441, -0.273198, 0.736857, -0.792482, -0.846466, 0.153752, -0.383274, -0.248538, 0.118956, 0.119562, 0.1175, 0.115043, 0.120445, 0.123418, 0.122522, 0.14139, 0.136462, 0.144537, 0.116744, 0.128538, 0.119872, 0.11933, 0.113577, 0.11772]"
NC(=[NH2+])[C@@H]1CCCC[C@H]1Cn1ncc2c1CC[C@H]([NH3+])C2,"[-0.638116, 0.564193, -0.634082, -0.126895, -0.142071, -0.127691, -0.128684, -0.170844, -0.001726, -0.090399, 0.136145, -0.447015, -0.055764, -0.051229, 0.069122, -0.172082, -0.184116, 0.19988, -0.498089, -0.204965, 0.41104, 0.41104, 0.398808, 0.398808, 0.114353, 0.088691, 0.088691, 0.074727, 0.074727, 0.075381, 0.075381, 0.085495, 0.085495, 0.059408, 0.10476, 0.10476, 0.136567, 0.099956, 0.099956, 0.102313, 0.102313, 0.078448, 0.407246, 0.407246, 0.407246, 0.105787, 0.105787]"
O=C([O-])c1cnoc1C1CCCN(C(=O)OCc2ccccc2)C1,"[-0.798873, 0.72386, -0.828323, -0.236788, 0.050351, -0.313449, -0.065062, 0.23862, -0.069095, -0.144956, -0.148065, -0.016732, -0.205628, 0.67488, -0.686714, -0.295983, 0.03564, 0.071444, -0.153824, -0.094601, -0.113362, -0.094601, -0.153824, -0.048533, 0.16099, 0.088131, 0.091572, 0.091572, 0.085638, 0.085638, 0.078137, 0.078137, 0.089011, 0.089011, 0.112663, 0.106985, 0.106513, 0.106985, 0.112663, 0.094986, 0.094986]"
COc1csc(C(=O)N2CC(=O)N(C(C)C)C(C)(C)C2)c1,"[-0.125746, -0.228888, 0.257298, -0.355328, 0.104133, -0.108244, 0.527261, -0.663612, -0.113692, -0.153801, 0.54008, -0.682914, -0.250099, 0.239407, -0.395985, -0.395985, 0.308256, -0.414709, -0.414709, -0.123119, -0.232425, 0.107036, 0.107036, 0.107036, 0.184193, 0.127379, 0.127379, 0.056763, 0.119657, 0.119657, 0.119657, 0.119657, 0.119657, 0.119657, 0.129937, 0.129937, 0.129937, 0.129937, 0.129937, 0.129937, 0.098363, 0.098363, 0.171718]"
N#Cc1nc(NCC(C)(C)C)c(C#CC[NH+]2Cc3c(cccc3)C2)cn1,"[-0.417149, 0.26142, 0.376829, -0.475066, 0.396204, -0.317442, -0.037818, 0.244553, -0.38985, -0.387468, -0.388769, -0.030859, -0.117103, -0.069385, -0.036208, 0.047096, -0.086088, 0.033292, 0.040564, -0.140144, -0.10149, -0.10056, -0.143865, -0.09375, 0.126486, -0.468194, 0.282531, 0.077675, 0.078287, 0.119824, 0.114047, 0.109839, 0.101599, 0.114709, 0.116347, 0.115269, 0.111634, 0.113589, 0.171229, 0.161732, 0.340007, 0.135679, 0.136532, 0.122162, 0.109506, 0.111325, 0.124313, 0.133668, 0.141006, 0.132256]"
CC(C)C(C)(CNC(=O)c1cscn1)NC(=O)c1cscn1,"[-0.360357, 0.043307, -0.360357, 0.264058, -0.417046, -0.053151, -0.364614, 0.538697, -0.671195, 0.075953, -0.22824, 0.132858, 0.030056, -0.39577, -0.445178, 0.546038, -0.641803, 0.073846, -0.226735, 0.132858, 0.030056, -0.402042, 0.109459, 0.109459, 0.109459, 0.064739, 0.109459, 0.109459, 0.109459, 0.128145, 0.128145, 0.128145, 0.092266, 0.092266, 0.332069, 0.199712, 0.173996, 0.328817, 0.199712, 0.173996]"
FC(F)(F)C1(O)N(C(C)(C)C)C(=O)c2c1cccc2,"[-0.232622, 0.689127, -0.24219, -0.226292, 0.24544, -0.569506, -0.317767, 0.390719, -0.425729, -0.413743, -0.415041, 0.522539, -0.594064, -0.08615, -0.033191, -0.097823, -0.071482, -0.0902, -0.082323, 0.468522, 0.122524, 0.117864, 0.129612, 0.119113, 0.116227, 0.121124, 0.117971, 0.125756, 0.123946, 0.125356, 0.119867, 0.119325, 0.123092]"
Cc1nnc(C(C)[NH+]2CCC(c3ccnn3CCO)CC2)o1,"[-0.455098, 0.479506, -0.395252, -0.318407, 0.335585, 0.062867, -0.397322, -0.032585, -0.045007, -0.174537, -0.016094, 0.102904, -0.308036, -0.006626, -0.43279, 0.141539, -0.099966, 0.122536, -0.627972, -0.174734, -0.030742, -0.218308, 0.172625, 0.172152, 0.17092, 0.159649, 0.144395, 0.151081, 0.148309, 0.339212, 0.113343, 0.117914, 0.096096, 0.11201, 0.083694, 0.162262, 0.127405, 0.108715, 0.091689, 0.054042, 0.06157, 0.441832, 0.103279, 0.109686, 0.124675, 0.121981]"
S1C(N2CCOCC2)=NC(=O)C1=C1CCCCC1,"[-0.05459, 0.341679, -0.07226, -0.063793, 0.048258, -0.351026, 0.048258, -0.063793, -0.649548, 0.585281, -0.644213, -0.195308, 0.183033, -0.177119, -0.117247, -0.124134, -0.117247, -0.177119, 0.10878, 0.10878, 0.080819, 0.080819, 0.080819, 0.080819, 0.10878, 0.10878, 0.102424, 0.102424, 0.075164, 0.075164, 0.066068, 0.066068, 0.075164, 0.075164, 0.102424, 0.102424]"
COC(=O)c1cn(C(=O)Cc2ccccc2)nc1N,"[-0.129744, -0.252555, 0.624705, -0.595746, -0.277198, 0.008122, 0.055178, 0.580929, -0.55484, -0.339892, 0.117598, -0.157381, -0.095166, -0.110576, -0.090426, -0.159964, -0.526375, 0.429494, -0.657558, 0.111197, 0.111197, 0.111197, 0.171712, 0.165869, 0.165869, 0.117613, 0.106551, 0.108643, 0.106551, 0.117613, 0.368692, 0.368692]"
Cc1c(I)ccc(F)c1C(=O)[O-],"[-0.372765, 0.143952, -0.021901, -0.108352, -0.092498, -0.22029, 0.274686, -0.152847, -0.230954, 0.725964, -0.805108, -0.809661, 0.128947, 0.128947, 0.128947, 0.127388, 0.155544]"
CC(=O)Oc1cn2ccccc2c1-c1ccccc1,"[-0.513133, 0.720462, -0.590813, -0.252045, 0.170744, -0.265197, 0.096874, -0.02282, -0.175197, -0.103723, -0.164795, 0.100034, -0.201379, 0.107433, -0.150124, -0.098892, -0.114295, -0.098892, -0.150124, 0.170601, 0.170601, 0.170601, 0.153579, 0.138778, 0.12436, 0.115378, 0.126951, 0.110645, 0.104901, 0.103941, 0.104901, 0.110645]"
CCN(CC)C(=O)[C@H]1CCCN1C(=O)C=Cc1cccnc1,"[-0.355235, 0.023698, -0.154224, 0.023698, -0.355235, 0.452136, -0.645449, 0.022296, -0.152226, -0.130516, -0.021048, -0.165802, 0.532295, -0.680572, -0.248355, -0.055486, 0.046148, -0.067328, -0.135428, 0.110247, -0.424446, 0.064455, 0.112383, 0.112383, 0.112383, 0.078898, 0.078898, 0.078898, 0.078898, 0.112383, 0.112383, 0.112383, 0.080338, 0.094442, 0.094442, 0.089146, 0.089146, 0.07669, 0.07669, 0.143674, 0.119676, 0.131733, 0.129368, 0.094629, 0.106509]"
O(c1c(OC)cc(C#CCC[N+](C)(C)C)cc1OC)C,"[-0.22885, 0.01449, 0.185584, -0.224455, -0.128746, -0.281248, 0.172547, -0.172134, -0.081791, -0.11083, -0.069802, 0.264765, -0.278933, -0.283332, -0.27996, -0.283472, 0.1868, -0.224266, -0.127911, -0.144543, 0.104995, 0.105508, 0.097359, 0.140024, 0.126559, 0.127839, 0.120593, 0.123844, 0.152174, 0.152497, 0.150564, 0.156586, 0.151565, 0.155812, 0.15424, 0.151473, 0.154835, 0.140005, 0.103031, 0.09701, 0.106717, 0.103452, 0.103167, 0.116239]"
CCC([NH3+])c1ccc2c(c1)C(NC(C)=O)CC1(CCCC1)O2,"[-0.320513, -0.141004, 0.156261, -0.48062, -0.001232, -0.114614, -0.214783, 0.237491, -0.079467, -0.156608, 0.154504, -0.432365, 0.668468, -0.487996, -0.750897, -0.307827, 0.323284, -0.20543, -0.109962, -0.112839, -0.222664, -0.316473, 0.104156, 0.104156, 0.104156, 0.087326, 0.087326, 0.086463, 0.3962, 0.3962, 0.3962, 0.119604, 0.135293, 0.125281, 0.068814, 0.342531, 0.161035, 0.161035, 0.161035, 0.115396, 0.115396, 0.09308, 0.09308, 0.068841, 0.068841, 0.068841, 0.068841, 0.09308, 0.09308]"
CC1CN=C(c2ccccn2)C(c2ccccn2)=N1,"[-0.385757, 0.174167, -0.050846, -0.385466, 0.15616, 0.185024, -0.161323, -0.025558, -0.137779, 0.107604, -0.459582, 0.152168, 0.171018, -0.145011, -0.025558, -0.137779, 0.107604, -0.359321, -0.3695, 0.118329, 0.118329, 0.118329, 0.071563, 0.09989, 0.09989, 0.129717, 0.12484, 0.130559, 0.096586, 0.129717, 0.12484, 0.130559, 0.096586]"
[NH2+]=C1[C@@H](c2cccc(F)c2)N=C(C2CC2)N1C1CC1,"[-0.541943, 0.433066, 0.011497, 0.094357, -0.171847, -0.048624, -0.237317, 0.31169, -0.170302, -0.282419, -0.510969, 0.366729, -0.108197, -0.202318, -0.202318, -0.149738, 0.081374, -0.242985, -0.242985, 0.406996, 0.406996, 0.168475, 0.11998, 0.120009, 0.151438, 0.169852, 0.12937, 0.124791, 0.124791, 0.124791, 0.124791, 0.109472, 0.132873, 0.132873, 0.132873, 0.132873]"
S(C1=CC(=O)c2c(c(O)ccc2O)C1=O)C(C([O-])=O)C,"[-0.067456, -0.002216, -0.223349, 0.474001, -0.580406, -0.177369, -0.188874, 0.335622, -0.503538, -0.154245, -0.178958, 0.339335, -0.510246, 0.42367, -0.488432, -0.070063, 0.707009, -0.830461, -0.797388, -0.339817, 0.153689, 0.418448, 0.156396, 0.170831, 0.466937, 0.109005, 0.124115, 0.114951, 0.11881]"
C#CC1(NS(=O)(=O)c2ccccc2)CCCCC1,"[-0.345281, -0.049402, 0.312547, -0.608761, 1.219515, -0.662841, -0.662841, -0.126053, -0.076973, -0.086791, -0.058264, -0.086791, -0.076973, -0.198002, -0.115841, -0.126904, -0.115841, -0.198002, 0.27269, 0.375999, 0.127003, 0.122608, 0.11632, 0.122608, 0.127003, 0.094056, 0.094056, 0.071074, 0.071074, 0.069372, 0.069372, 0.071074, 0.071074, 0.094056, 0.094056]"
O=C1N(CC(=O)N)CC(O)=C1C1=CC(=O)N(CC(=O)N)C1,"[-0.625985, 0.50079, -0.183605, -0.168933, 0.636854, -0.697595, -0.702473, -0.160493, 0.383245, -0.427251, -0.289503, 0.182505, -0.351248, 0.535242, -0.689934, -0.175627, -0.167093, 0.63876, -0.697595, -0.702473, -0.093517, 0.134002, 0.134002, 0.393524, 0.393524, 0.141109, 0.141109, 0.482403, 0.158737, 0.133603, 0.133603, 0.393524, 0.393524, 0.11163, 0.11163]"
CC(Nc1ncccc1Br)C1CCCO1,"[-0.391593, 0.140111, -0.499243, 0.348018, -0.458265, 0.10776, -0.158322, -0.071501, -0.021244, -0.095784, 0.169399, -0.185735, -0.147974, 0.083671, -0.386339, 0.116557, 0.116557, 0.116557, 0.060292, 0.300097, 0.098652, 0.132559, 0.139058, 0.039767, 0.092405, 0.092405, 0.082213, 0.082213, 0.048854, 0.048854]"
Cc1c(N2CC[NH2+]CC2)cc(Cl)c2c1N(C)CC(C)O2,"[-0.355952, 0.018447, 0.111886, -0.210545, -0.061822, -0.027677, -0.189909, -0.027677, -0.061822, -0.261231, 0.060722, -0.122857, 0.105389, 0.023444, -0.164741, -0.224826, -0.107098, 0.240173, -0.394763, -0.290967, 0.115914, 0.115914, 0.115914, 0.087364, 0.087364, 0.110153, 0.110153, 0.372215, 0.372215, 0.110153, 0.110153, 0.087364, 0.087364, 0.138626, 0.104871, 0.104871, 0.104871, 0.086776, 0.086776, 0.054945, 0.12595, 0.12595, 0.12595]"
O=C(OCC)C1=NO[C@@H](c2ccc(-c3occc3)cc2)C1,"[-0.578219, 0.582224, -0.292829, 0.123198, -0.362997, 0.069989, -0.191409, -0.137991, 0.169329, 0.028049, -0.140035, -0.120559, 0.014502, 0.165666, -0.168079, 0.017061, -0.202296, -0.2393, -0.120559, -0.140035, -0.244727, 0.078024, 0.078024, 0.120058, 0.120058, 0.120058, 0.083465, 0.11874, 0.114032, 0.132326, 0.148935, 0.155255, 0.114032, 0.11874, 0.133633, 0.133633]"
CCn1ccnc1SC(C)C(=O)NC1(C#N)CCCCC1,"[-0.348834, 0.011878, -0.000869, -0.104986, -0.012593, -0.52145, 0.185967, -0.119896, -0.068156, -0.333184, 0.55836, -0.618232, -0.448196, 0.254724, 0.326367, -0.540892, -0.200681, -0.116135, -0.13182, -0.116135, -0.200681, 0.114956, 0.114956, 0.114956, 0.100042, 0.100042, 0.161472, 0.128425, 0.126049, 0.125625, 0.125625, 0.125625, 0.333632, 0.103888, 0.103888, 0.077822, 0.077822, 0.073603, 0.073603, 0.077822, 0.077822, 0.103888, 0.103888]"
CCC(=O)Nc1nc(C)cc2c1c(=O)oc1ccccc21,"[-0.310664, -0.227419, 0.648384, -0.633816, -0.43476, 0.422906, -0.43835, 0.371325, -0.411827, -0.288576, 0.150457, -0.277757, 0.606874, -0.588867, -0.261209, 0.245505, -0.209128, -0.050348, -0.114537, -0.098327, -0.065858, 0.112435, 0.101239, 0.101373, 0.123619, 0.124242, 0.32108, 0.140341, 0.136941, 0.140817, 0.155, 0.149907, 0.116076, 0.115467, 0.127456]"
COc1ccc(OC)c(S(=O)(=O)Nc2cncs2)c1,"[-0.131465, -0.242656, 0.238579, -0.164518, -0.202052, 0.252157, -0.219382, -0.130805, -0.210314, 1.247808, -0.650054, -0.650054, -0.529075, 0.136093, -0.048683, -0.381477, 0.028226, 0.046007, -0.180266, 0.106666, 0.106666, 0.106666, 0.142408, 0.15274, 0.111107, 0.111107, 0.111107, 0.390138, 0.147189, 0.163985, 0.142152]"
N(\NC)=C/c1c2c(c(/C=N/NC)c3c1cccc3)cccc2,"[-0.26713, -0.243073, -0.201406, 0.029944, -0.03498, 0.027442, 0.027442, -0.03498, 0.029944, -0.26713, -0.243073, -0.201406, 0.027442, 0.027442, -0.139643, -0.093881, -0.093881, -0.139643, -0.139643, -0.093881, -0.093881, -0.139643, 0.295193, 0.099723, 0.099723, 0.099723, 0.100759, 0.100759, 0.295193, 0.099723, 0.099723, 0.099723, 0.105219, 0.111625, 0.111625, 0.105219, 0.105219, 0.111625, 0.111625, 0.105219]"
CC(C)C1(O)CCC2C(=CCC3C2CCCC3(C)C(=O)[O-])C1O,"[-0.357194, 0.042748, -0.357194, 0.267265, -0.654768, -0.219003, -0.148439, -0.029928, -0.033212, -0.158046, -0.136027, -0.029022, -0.025833, -0.155123, -0.116762, -0.156604, 0.025552, -0.366555, 0.683944, -0.838932, -0.833426, 0.151315, -0.590149, 0.102802, 0.102802, 0.102802, 0.0559, 0.102802, 0.102802, 0.102802, 0.413342, 0.084159, 0.084159, 0.076465, 0.076465, 0.059837, 0.095374, 0.080911, 0.080911, 0.053254, 0.059761, 0.070384, 0.070384, 0.069253, 0.069253, 0.072349, 0.072349, 0.104428, 0.104428, 0.104428, 0.04813, 0.412658]"
CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2CC,"[-0.352751, 0.021826, 0.009179, 0.280297, -0.009366, -0.531369, 0.293014, -0.161073, 0.493057, -0.604561, -0.173104, -0.204574, 0.59834, -0.647589, -0.168598, 0.046337, -0.357629, 0.119189, 0.119189, 0.119189, 0.096596, 0.096596, 0.125281, 0.125281, 0.125281, 0.092045, 0.092045, 0.119291, 0.119291, 0.119291]"
Cc1sc2nc(NCCO)n(C3CCCC3)c(=O)c2c1C,"[-0.351779, 0.014838, -0.036231, 0.198437, -0.567458, 0.503787, -0.40353, 0.004909, 0.108243, -0.649876, -0.24739, 0.149248, -0.1775, -0.117121, -0.117121, -0.1775, 0.515665, -0.574074, -0.250431, 0.080012, -0.344678, 0.126793, 0.126793, 0.126793, 0.324017, 0.069422, 0.069422, 0.05875, 0.05875, 0.455983, 0.077931, 0.081583, 0.081583, 0.067414, 0.067414, 0.067414, 0.067414, 0.081583, 0.081583, 0.116302, 0.116302, 0.116302]"
O1c2c(cc3c(c2)C2C4([N+](O)(CC3)CCC4)C=C(OC)C2O)OC1,"[-0.279067, 0.154182, 0.162505, -0.254775, 0.047669, 0.016416, -0.243505, -0.122681, 0.195669, 0.271557, -0.454776, -0.099252, -0.175057, -0.107553, -0.130961, -0.205505, -0.373566, 0.186751, -0.194345, -0.128895, 0.174811, -0.617299, -0.281617, 0.226864, 0.148102, 0.148468, 0.093219, 0.467756, 0.129529, 0.157177, 0.105254, 0.119783, 0.143347, 0.13776, 0.095449, 0.102981, 0.091394, 0.117848, 0.15406, 0.115289, 0.108671, 0.107831, 0.070941, 0.439149, 0.088505, 0.089915]"
S1(=O)OCC(C(=O)OCC)(C(=O)OCC)CO1,"[0.879325, -0.590038, -0.353113, 0.050854, -0.194529, 0.596049, -0.596143, -0.252066, 0.120787, -0.361441, 0.600739, -0.585926, -0.257073, 0.125928, -0.365364, 0.056075, -0.343298, 0.098047, 0.119866, 0.075964, 0.080404, 0.123127, 0.11948, 0.117639, 0.077942, 0.074319, 0.119711, 0.120084, 0.123265, 0.123031, 0.096356]"
Cc1c(C2[NH2+]CCN(C)C2=O)c2ccccc2n1C,"[-0.395858, 0.172865, -0.211893, 0.024303, -0.197761, -0.028035, -0.068768, -0.083892, -0.224868, 0.467989, -0.65797, -0.025643, -0.139742, -0.131569, -0.112098, -0.189387, 0.101369, -0.017097, -0.218484, 0.134564, 0.134564, 0.134564, 0.152004, 0.365135, 0.365135, 0.120951, 0.120951, 0.11515, 0.11515, 0.12159, 0.12159, 0.12159, 0.120806, 0.101757, 0.107054, 0.11934, 0.121547, 0.121547, 0.121547]"
O=c1ccn2c(SCc3ccc(Br)cc3)nnc2[nH]1,"[-0.658602, 0.614488, -0.315129, 0.112252, -0.094208, 0.208838, -0.045724, -0.178783, 0.10161, -0.121968, -0.138694, 0.115712, -0.146345, -0.139179, -0.119868, -0.332838, -0.45336, 0.452092, -0.405497, 0.183428, 0.172652, 0.125924, 0.125602, 0.129781, 0.133678, 0.133971, 0.127436, 0.412733]"
C[NH+]1CC[NH+](C2c3ccccc3Sc3ccccc3C2O)CC1,"[-0.24738, 0.043679, -0.076771, -0.067257, -0.022036, -0.009386, 0.003256, -0.144734, -0.081082, -0.08727, -0.121137, 0.025623, -0.095955, 0.031372, -0.135692, -0.083767, -0.094661, -0.123138, -0.014849, 0.186026, -0.582367, -0.067257, -0.076771, 0.145073, 0.145073, 0.145073, 0.341781, 0.14578, 0.14578, 0.143531, 0.143531, 0.321525, 0.120079, 0.140656, 0.116028, 0.11492, 0.120663, 0.116807, 0.11492, 0.113202, 0.114649, 0.07952, 0.434341, 0.143531, 0.143531, 0.14578, 0.14578]"
O=C(C1CCOC1)N1CCCn2cnc(COCc3ccco3)c2C1,"[-0.656761, 0.507587, -0.116777, -0.17331, 0.084954, -0.369454, 0.062235, -0.163122, -0.031223, -0.182945, -0.03494, 0.002642, 0.09351, -0.576107, 0.086186, 0.02401, -0.306634, -0.015074, 0.167295, -0.238457, -0.205019, 0.024771, -0.183558, 0.024931, -0.057929, 0.099083, 0.097915, 0.097915, 0.058612, 0.058612, 0.064208, 0.064208, 0.093848, 0.093848, 0.098905, 0.098905, 0.104704, 0.104704, 0.139133, 0.069581, 0.069581, 0.091379, 0.091379, 0.157393, 0.147705, 0.12747, 0.10205, 0.10205]"
O=C(ON(C)C)CCc1c(=O)[nH]c(C)c2c1cc(OC)c(OC)c2,"[-0.623141, 0.659009, -0.247931, 0.018214, -0.272884, -0.272081, -0.290028, -0.104276, -0.165473, 0.484472, -0.764789, -0.347961, 0.302483, -0.414464, -0.07598, 0.091286, -0.288876, 0.204394, -0.20045, -0.130179, 0.152503, -0.18758, -0.132923, -0.255808, 0.104652, 0.129182, 0.121557, 0.131065, 0.104735, 0.120169, 0.124065, 0.139617, 0.086088, 0.08384, 0.378874, 0.14883, 0.146753, 0.147936, 0.135236, 0.102901, 0.097356, 0.104205, 0.105936, 0.113207, 0.104753, 0.131505]"
COC(=O)C1=C(C(=O)OC)C2(c3ccc(OC)cc3)C=CC1O2,"[-0.133582, -0.233379, 0.606921, -0.589207, -0.130295, -0.095395, 0.610423, -0.576201, -0.233697, -0.128574, 0.263566, -0.03121, -0.094018, -0.221513, 0.26765, -0.247013, -0.128928, -0.221513, -0.094018, -0.198581, -0.146876, 0.189191, -0.396519, 0.117905, 0.117905, 0.117905, 0.117905, 0.117905, 0.117905, 0.121528, 0.132412, 0.10707, 0.10707, 0.10707, 0.132412, 0.121528, 0.160156, 0.153613, 0.112476]"
O=C(Nc1cccc(F)c1)C1=Nc2ccccc2S(=O)(=O)N1,"[-0.550463, 0.490499, -0.373902, 0.278842, -0.225891, -0.045582, -0.258687, 0.31654, -0.166398, -0.332336, 0.309258, -0.479491, 0.253499, -0.155594, -0.047205, -0.093178, -0.064734, -0.212623, 1.252068, -0.607407, -0.625738, -0.494247, 0.332921, 0.144002, 0.118917, 0.147774, 0.148583, 0.138713, 0.122808, 0.129645, 0.137407, 0.412001]"
CC1Sc2ccc(C(=O)C([NH3+])C(C)C)cc2NC1=O,"[-0.339524, -0.071895, -0.063479, -0.016578, -0.115664, -0.122273, -0.037979, 0.419704, -0.509428, 0.024167, -0.453928, 0.084765, -0.370125, -0.370125, -0.186938, 0.201653, -0.41346, 0.5789, -0.641577, 0.124989, 0.124989, 0.124989, 0.13905, 0.13398, 0.143313, 0.127833, 0.397884, 0.397884, 0.397884, 0.071071, 0.114308, 0.114308, 0.114308, 0.114308, 0.114308, 0.114308, 0.146782, 0.387292]"
Cn1c(O)c(C2(C(=O)[O-])CCCCC2)c(=O)n(C)c1=O,"[-0.233116, -0.169221, 0.420594, -0.43267, -0.316393, 0.042569, 0.68099, -0.836412, -0.826, -0.162786, -0.117159, -0.129689, -0.117159, -0.162786, 0.510127, -0.607765, -0.199636, -0.195814, 0.607892, -0.666528, 0.139651, 0.139651, 0.139651, 0.449537, 0.073339, 0.073339, 0.065043, 0.065043, 0.063779, 0.063779, 0.065043, 0.065043, 0.073339, 0.073339, 0.120462, 0.120462, 0.120462]"
CC1CN(c2cnc(C(C)C)nc2C[NH3+])CCCO1,"[-0.402069, 0.2371, -0.098594, -0.229884, 0.034847, 0.080089, -0.438616, 0.396523, 0.030945, -0.349627, -0.349627, -0.453553, 0.212357, -0.022249, -0.419894, -0.024634, -0.197602, 0.068954, -0.379957, 0.121864, 0.121864, 0.121864, 0.048771, 0.076769, 0.076769, 0.117085, 0.067867, 0.108249, 0.108249, 0.108249, 0.108249, 0.108249, 0.108249, 0.130191, 0.130191, 0.394026, 0.394026, 0.394026, 0.069477, 0.069477, 0.099002, 0.099002, 0.061866, 0.061866]"
O=C([O-])Cc1cnnn1C(C(=O)[O-])c1ccccc1,"[-0.817151, 0.761603, -0.837065, -0.341254, 0.151069, -0.104762, -0.3222, -0.204094, 0.109487, -0.078127, 0.689987, -0.811236, -0.774589, 0.06107, -0.137509, -0.096132, -0.102739, -0.096132, -0.137509, 0.138336, 0.138336, 0.15481, 0.109942, 0.110944, 0.108932, 0.106106, 0.108932, 0.110944]"
S1C=C(C([O-])=O)N2C(=O)/C(=C/c3nc4nc5n(n4c3)CCCC5)[C@@H]12,"[-0.086755, -0.236384, 0.02629, 0.699723, -0.80003, -0.810523, -0.265105, 0.515684, -0.545783, -0.125272, -0.092955, 0.159357, -0.513177, 0.407421, -0.571829, 0.36128, -0.014997, 0.027196, -0.154834, -0.042996, -0.154504, -0.113405, -0.222718, 0.078027, 0.18904, 0.152605, 0.194871, 0.114444, 0.086051, 0.102686, 0.091999, 0.081855, 0.09382, 0.130182, 0.134554, 0.104181]"
CS(=O)(=O)c1ccccc1SCc1cccc(F)c1F,"[-0.551208, 1.212152, -0.690967, -0.690967, -0.154633, -0.070275, -0.083921, -0.046819, -0.121522, 0.074037, -0.119801, -0.173765, 0.020061, -0.14463, -0.075938, -0.207779, 0.18345, -0.140892, 0.121205, -0.125825, 0.208376, 0.208376, 0.208376, 0.129579, 0.127999, 0.127067, 0.135344, 0.124213, 0.124213, 0.121628, 0.117262, 0.155607]"
CCc1ccc(C([NH2+]C2CC2)c2nc(C)cs2)s1,"[-0.31502, -0.108058, 0.064314, -0.184672, -0.136464, -0.070391, 0.0738, -0.248082, 0.116126, -0.253097, -0.253097, 0.112048, -0.4235, 0.293804, -0.388477, -0.276054, 0.080438, 0.009289, 0.106382, 0.106382, 0.106382, 0.092449, 0.092449, 0.136515, 0.145448, 0.146374, 0.363404, 0.363404, 0.101509, 0.139415, 0.139415, 0.139415, 0.139415, 0.131725, 0.131725, 0.131725, 0.193562]"
O(N1C(N)=NC(N)=NC1(C)C)C/C=C/c1ccccc1,"[-0.189194, -0.163562, 0.570363, -0.652331, -0.755597, 0.627206, -0.74538, -0.755034, 0.451285, -0.431876, -0.431876, 0.036306, -0.130215, -0.142414, 0.097909, -0.147732, -0.09736, -0.10943, -0.09736, -0.147732, 0.394767, 0.394767, 0.368358, 0.368358, 0.12669, 0.12669, 0.12669, 0.12669, 0.12669, 0.12669, 0.076509, 0.076509, 0.11767, 0.115191, 0.109902, 0.107742, 0.106474, 0.107742, 0.109902]"
CC(Cc1ccsc1)n1nnnc1C[NH2+]C1CC1,"[-0.387662, 0.165698, -0.219069, 0.105937, -0.177446, -0.195579, 0.077081, -0.260198, 0.052551, -0.147017, -0.138106, -0.346274, 0.253724, -0.105534, -0.176545, 0.101254, -0.253425, -0.255248, 0.12563, 0.129533, 0.127883, 0.09541, 0.10839, 0.100928, 0.136844, 0.161413, 0.17435, 0.164227, 0.181746, 0.373162, 0.357315, 0.120065, 0.143077, 0.132768, 0.130987, 0.142129]"
S1C(O)=C(C)C(=O)[C@]1(/C=C(/C=C/C(=O)C)C)C,"[-0.131337, 0.282847, -0.434038, -0.165439, -0.310838, 0.391312, -0.574875, 0.11516, -0.176876, 0.143665, -0.053294, -0.264994, 0.582246, -0.624489, -0.477461, -0.374149, -0.382605, 0.483846, 0.115168, 0.119912, 0.116443, 0.113788, 0.119868, 0.127086, 0.144954, 0.15833, 0.159219, 0.127871, 0.132478, 0.135504, 0.131281, 0.132466, 0.136951]"
N1=C([C@@]2(C[NH+](C(C)C)C(C)C)N(C)c3c(cccc3)C2)NCC1,"[-0.54366, 0.319778, 0.126523, -0.136094, -0.08032, 0.217073, -0.396167, -0.402768, 0.217399, -0.410097, -0.404715, -0.170878, -0.22805, 0.123308, 0.025653, -0.14152, -0.141692, -0.095607, -0.203879, -0.235305, -0.421596, 0.0107, 0.007635, 0.126645, 0.134895, 0.287921, 0.096555, 0.132547, 0.137998, 0.131102, 0.122574, 0.134958, 0.137996, 0.051873, 0.129443, 0.137373, 0.137905, 0.144222, 0.131119, 0.128194, 0.09751, 0.131225, 0.11742, 0.119713, 0.103997, 0.106593, 0.120603, 0.106631, 0.125857, 0.334088, 0.074219, 0.066416, 0.078708, 0.077982]"
Cc1ccccc1C1C2=C(COC2=O)Nc2c1c(=O)n(C)c(=O)n2C,"[-0.373152, 0.108233, -0.166555, -0.100695, -0.113848, -0.150038, 0.002513, 0.041506, -0.243444, 0.239191, -0.018415, -0.33857, 0.588976, -0.61723, -0.33386, 0.326809, -0.293776, 0.506226, -0.60003, -0.175886, -0.199723, 0.599581, -0.64805, -0.132043, -0.227463, 0.116957, 0.116957, 0.116957, 0.110923, 0.107323, 0.109848, 0.107843, 0.08733, 0.141458, 0.141458, 0.380413, 0.122474, 0.122474, 0.122474, 0.138286, 0.138286, 0.138286]"
COc1c(N)cc(C(C)(C)C)cc1NS(C)(=O)=O,"[-0.128884, -0.250355, 0.011849, 0.214355, -0.697819, -0.298476, 0.081928, 0.235489, -0.380184, -0.380184, -0.380184, -0.314151, 0.176099, -0.540287, 1.335352, -0.56702, -0.662973, -0.662973, 0.100472, 0.100472, 0.100472, 0.35031, 0.35031, 0.124038, 0.108299, 0.108299, 0.108299, 0.108299, 0.108299, 0.108299, 0.108299, 0.108299, 0.108299, 0.103216, 0.344194, 0.220081, 0.220081, 0.220081]"
COC(=O)c1sc2c(Cl)c(C#N)nc(Cl)c2c1C(=O)OC,"[-0.128576, -0.229518, 0.60014, -0.530553, -0.121437, 0.182248, -0.000667, 0.057829, -0.018176, 0.161414, 0.280274, -0.416883, -0.364583, 0.283783, -0.043809, -0.025453, -0.052178, 0.592358, -0.577071, -0.244352, -0.128679, 0.119889, 0.119889, 0.119889, 0.121406, 0.121406, 0.121406]"
CNc1nnc(-c2cc(-c3cccnc3)oc2C(C)C)s1,"[-0.172504, -0.278759, 0.325074, -0.45257, -0.290699, 0.162684, -0.111911, -0.257008, 0.159297, -0.011652, -0.08003, -0.137243, 0.089436, -0.426868, 0.076044, -0.165871, 0.190909, 0.059862, -0.352612, -0.354585, -0.028694, 0.110343, 0.110343, 0.110343, 0.3659, 0.172039, 0.128953, 0.132017, 0.093839, 0.101017, 0.071303, 0.110267, 0.110267, 0.110267, 0.110267, 0.110267, 0.110267]"
COc1ccc(Cl)c2c1c(C(C[NH3+])[NH+](C)C)cn2C,"[-0.136343, -0.195343, 0.223972, -0.255875, -0.150243, 0.046019, -0.124892, 0.051668, -0.135177, -0.099926, 0.052498, -0.022748, -0.43727, 0.042444, -0.250621, -0.235721, -0.092616, 0.070906, -0.235157, 0.105344, 0.104572, 0.114886, 0.133476, 0.130745, 0.109688, 0.137716, 0.13392, 0.390506, 0.396462, 0.408504, 0.326037, 0.154369, 0.146825, 0.138093, 0.142933, 0.142198, 0.139432, 0.164677, 0.11492, 0.114614, 0.134508]"
COC1(C)CC(Nc2cnn(C)c(=O)c2Cl)C1(C)C,"[-0.121067, -0.331045, 0.297104, -0.427655, -0.307488, 0.11893, -0.323299, 0.206303, -0.053717, -0.262447, 0.110166, -0.244196, 0.41556, -0.691064, -0.141911, -0.057101, 0.098992, -0.376465, -0.376465, 0.092162, 0.092162, 0.092162, 0.126933, 0.126933, 0.126933, 0.106452, 0.106452, 0.058219, 0.315993, 0.148785, 0.127879, 0.127879, 0.127879, 0.115007, 0.115007, 0.115007, 0.115007, 0.115007, 0.115007]"
COC(=O)C(C)[NH2+]C(c1ccco1)c1nccn1C,"[-0.130142, -0.233494, 0.579037, -0.555207, 0.062223, -0.388427, -0.241144, 0.02634, 0.122385, -0.199797, -0.205061, 0.035551, -0.158476, 0.213085, -0.493151, -0.047256, -0.13855, 0.06137, -0.238624, 0.117811, 0.117811, 0.117811, 0.161081, 0.139851, 0.139851, 0.139851, 0.346365, 0.346365, 0.164548, 0.170816, 0.153318, 0.140694, 0.126312, 0.157813, 0.129681, 0.129681, 0.129681]"
Cc1cc2c(=O)[nH]c(SCC(C)(C)[NH3+])nc2s1,"[-0.367308, 0.11499, -0.199818, -0.169578, 0.577844, -0.669317, -0.389304, 0.366457, -0.047872, -0.2393, 0.402655, -0.436317, -0.436317, -0.502223, -0.460735, 0.189202, 0.017511, 0.135702, 0.135702, 0.135702, 0.144245, 0.390306, 0.133334, 0.133334, 0.137927, 0.137927, 0.137927, 0.137927, 0.137927, 0.137927, 0.404516, 0.404516, 0.404516]"
Cn1c(C2CCC2)nc2c(Br)scc12,"[-0.221796, -0.024394, 0.316109, -0.036101, -0.161576, -0.133228, -0.161576, -0.611106, 0.118182, -0.102648, -0.045694, 0.101019, -0.291498, 0.092748, 0.127039, 0.127039, 0.127039, 0.089954, 0.088202, 0.088202, 0.076796, 0.076796, 0.088202, 0.088202, 0.184089]"
O=C1N(C)C(=O)C(Cc2cc3c([nH]cc3CC[NH3+])cc2)N1,"[-0.685751, 0.658459, -0.191016, -0.196553, 0.504788, -0.571252, 0.062185, -0.200034, 0.078204, -0.205478, -0.047562, 0.154229, -0.285265, -0.063775, -0.062469, -0.178502, 0.060029, -0.444664, -0.190594, -0.174541, -0.484908, 0.124496, 0.127519, 0.12013, 0.104356, 0.113394, 0.098667, 0.114938, 0.360186, 0.125505, 0.095545, 0.100173, 0.086297, 0.087545, 0.391373, 0.395678, 0.399245, 0.12728, 0.092935, 0.399212]"
COc1ccc(C(=CC(=O)[O-])C(C)C)c(Cl)c1,"[-0.129764, -0.242441, 0.281987, -0.229268, -0.087296, -0.021482, 0.075451, -0.354139, 0.749834, -0.858504, -0.799805, 0.09678, -0.360169, -0.360169, 0.137078, -0.122467, -0.313104, 0.108663, 0.108663, 0.108663, 0.132648, 0.113342, 0.138983, 0.055649, 0.10407, 0.10407, 0.10407, 0.10407, 0.10407, 0.10407, 0.146451]"
CN(C)c1cccc(N(C)C)c1CNC(=O)Nc1ccccc1,"[-0.220379, -0.162146, -0.231999, 0.141392, -0.195097, -0.075599, -0.198659, 0.132698, -0.122221, -0.222338, -0.22712, -0.086729, 0.017109, -0.463827, 0.688447, -0.675174, -0.463082, 0.255521, -0.216241, -0.084448, -0.146032, -0.085492, -0.217839, 0.083323, 0.103571, 0.101072, 0.086904, 0.103923, 0.108392, 0.114798, 0.107152, 0.118375, 0.104612, 0.105037, 0.08586, 0.104565, 0.086002, 0.108565, 0.071132, 0.074774, 0.27712, 0.346439, 0.11622, 0.108546, 0.10492, 0.107175, 0.130777]"
CCOC(=O)c1c(NCc2ccncc2)ccn1C,"[-0.359891, 0.122083, -0.274321, 0.55893, -0.646567, -0.200275, 0.195571, -0.387776, -0.015402, 0.137603, -0.191169, 0.111701, -0.443641, 0.111701, -0.191169, -0.350094, -0.026943, 0.073179, -0.228412, 0.116347, 0.116347, 0.116347, 0.065316, 0.065316, 0.270871, 0.083573, 0.083573, 0.130551, 0.093638, 0.093638, 0.130551, 0.14779, 0.137556, 0.117825, 0.117825, 0.117825]"
CC(=O)N(CC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,"[-0.484504, 0.610053, -0.679914, -0.191767, -0.169198, 0.497292, -0.486054, -0.183625, -0.112904, 0.227053, -0.504387, 0.244046, -0.16786, -0.054207, -0.100691, -0.077319, -0.138947, 0.515102, -0.615873, 0.176037, -0.19223, -0.07241, -0.17448, 0.180194, -0.376514, -0.243952, 0.159109, 0.159109, 0.159109, 0.151637, 0.151637, 0.166388, 0.166388, 0.138565, 0.126592, 0.12126, 0.120365, 0.114593, 0.116944, 0.11224, 0.116365, 0.121133, 0.121133, 0.121133, 0.133362]"
COc1ccc(-c2cc3c(c(=O)[nH]2)c(=O)oc2ccccc32)cc1,"[-0.133481, -0.235185, 0.270631, -0.224413, -0.093191, -0.030186, 0.286141, -0.306053, 0.182168, -0.317669, 0.588911, -0.679025, -0.353862, 0.629545, -0.642279, -0.271812, 0.257398, -0.207506, -0.046478, -0.117335, -0.095842, -0.069613, -0.093191, -0.224413, 0.108964, 0.108964, 0.108964, 0.13851, 0.126851, 0.162601, 0.385404, 0.147394, 0.121519, 0.119587, 0.132627, 0.126851, 0.13851]"
CCOC(=O)C1CSc2nc3ccccc3c(=O)n21,"[-0.364255, 0.124577, -0.277003, 0.581937, -0.577913, 0.005337, -0.17912, -0.017784, 0.317338, -0.517207, 0.258565, -0.17149, -0.048534, -0.108929, -0.069998, -0.147757, 0.530641, -0.604634, -0.184918, 0.119789, 0.119789, 0.119789, 0.077106, 0.077106, 0.147701, 0.152609, 0.152609, 0.128805, 0.120898, 0.12092, 0.114027]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)CSCC=C)[C@@H]12,"[-0.193604, 0.225142, -0.388924, -0.402614, -0.064937, 0.694359, -0.83342, -0.787825, -0.225077, 0.49829, -0.530981, 0.01325, -0.405799, 0.61908, -0.666591, -0.300191, -0.133351, -0.145941, -0.035806, -0.343521, 0.041092, 0.127604, 0.134431, 0.116444, 0.129875, 0.127341, 0.121923, 0.109302, 0.126949, 0.320181, 0.149603, 0.165673, 0.133054, 0.116807, 0.103578, 0.142489, 0.135794, 0.106321]"
Cc1ccc2ccccc2c1C(=O)C1CCC[NH2+]C1,"[-0.38705, 0.149774, -0.153425, -0.130264, 0.057682, -0.135461, -0.104389, -0.085728, -0.154023, 0.04973, -0.162969, 0.47887, -0.517004, -0.133779, -0.147958, -0.1459, -0.007722, -0.194444, -0.018524, 0.130212, 0.130212, 0.130212, 0.120681, 0.118904, 0.114492, 0.111682, 0.112491, 0.110875, 0.125681, 0.083465, 0.083465, 0.096645, 0.096645, 0.105227, 0.105227, 0.375961, 0.375961, 0.107271, 0.107271]"
O=C(Cc1nc2ccccc2o1)c1ccc(F)cc1,"[-0.546873, 0.515223, -0.390591, 0.466578, -0.543365, 0.139788, -0.154346, -0.110539, -0.08699, -0.193042, 0.176787, -0.232184, -0.081331, -0.056764, -0.231761, 0.32511, -0.161513, -0.232695, -0.067334, 0.180607, 0.198703, 0.132387, 0.113121, 0.111935, 0.147138, 0.12207, 0.159603, 0.159476, 0.140805]"
N#Cc1nc2nc3cc4c(cc3n2nc1O)OCO4,"[-0.439913, 0.298794, 0.089993, -0.351475, 0.39076, -0.567861, 0.204579, -0.276549, 0.189483, 0.185399, -0.270159, 0.075984, 0.104515, -0.320597, 0.383901, -0.486339, -0.23841, 0.211154, -0.239153, 0.178712, 0.17762, 0.490135, 0.104704, 0.104722]"
CCOC1C[NH2+]CC1NC(=O)c1cc(C[NH+]2CCCC2)c(CC)o1,"[-0.366961, 0.11162, -0.341611, 0.133747, -0.080542, -0.178788, -0.057464, 0.108792, -0.410453, 0.528929, -0.671307, 0.037412, -0.237606, -0.078538, -0.071645, 0.003331, -0.038234, -0.13726, -0.13726, -0.038234, 0.216297, -0.151906, -0.313705, -0.165141, 0.114606, 0.114606, 0.114606, 0.053337, 0.053337, 0.08228, 0.124196, 0.124196, 0.373883, 0.373883, 0.122327, 0.122327, 0.082065, 0.339662, 0.189062, 0.136094, 0.136094, 0.325442, 0.115877, 0.115877, 0.088084, 0.088084, 0.088084, 0.088084, 0.115877, 0.115877, 0.107827, 0.107827, 0.107676, 0.107676, 0.107676]"
[O-][N+](=O)C1=C(O)C(=O)c2c(cc(CC)c(CC)c2)C1=O,"[-0.417716, 0.642432, -0.414615, -0.19526, 0.265381, -0.401337, 0.362686, -0.418833, -0.058612, -0.044984, -0.124923, 0.092874, -0.12448, -0.321966, 0.081994, -0.12448, -0.321966, -0.120511, 0.423939, -0.507205, 0.468815, 0.12388, 0.089892, 0.089892, 0.107476, 0.107476, 0.107476, 0.089892, 0.089892, 0.107476, 0.107476, 0.107476, 0.130461]"
O(c1c(N)c(Nc2ncnc3c2cncc3)ccc1)C,"[-0.236545, 0.150037, 0.116698, -0.666414, 0.10483, -0.338308, 0.429421, -0.546066, 0.313042, -0.554417, 0.294363, -0.1572, 0.128296, -0.423342, 0.119801, -0.220591, -0.199047, -0.101741, -0.219337, -0.127873, 0.337627, 0.351632, 0.356438, 0.093299, 0.087714, 0.101316, 0.141589, 0.121157, 0.109454, 0.127942, 0.100089, 0.096438, 0.109694]"
Cc1cnc(N2CC3CN(S(C)(=O)=O)CC23)nc1,"[-0.367388, 0.04437, 0.103904, -0.492656, 0.490566, -0.257109, -0.0512, -0.057911, -0.04796, -0.332488, 1.250661, -0.568526, -0.667676, -0.667676, -0.0757, 0.085416, -0.492656, 0.103904, 0.123796, 0.123796, 0.123796, 0.107877, 0.101108, 0.101108, 0.094856, 0.098127, 0.098127, 0.216985, 0.216985, 0.216985, 0.095514, 0.095514, 0.077674, 0.107877]"
s1c(C(O)(c2ccccc2)C2C3CC[N+](C)(C2)CC3)ccc1,"[0.0745, -0.072798, 0.272146, -0.611437, 0.004192, -0.136112, -0.085463, -0.105264, -0.090033, -0.13257, -0.093739, -0.003148, -0.175297, -0.062526, 0.190607, -0.284594, -0.080756, -0.057539, -0.176554, -0.148258, -0.110332, -0.203505, 0.431339, 0.117203, 0.106881, 0.109365, 0.109136, 0.108339, 0.08117, 0.075368, 0.101371, 0.096188, 0.119905, 0.122527, 0.149438, 0.151873, 0.154738, 0.121199, 0.100645, 0.118505, 0.114573, 0.099872, 0.079943, 0.129795, 0.126224, 0.162884]"
CCc1nn(CC(=O)c2ccc(OC)cc2)c(=N)s1,"[-0.318345, -0.129186, 0.20027, -0.345703, 0.019186, -0.174171, 0.454443, -0.526229, -0.094036, -0.060283, -0.23076, 0.293049, -0.224042, -0.130662, -0.23076, -0.060283, 0.363189, -0.801908, -0.048521, 0.111306, 0.111306, 0.111306, 0.108738, 0.108738, 0.142349, 0.142349, 0.121135, 0.141515, 0.109741, 0.109741, 0.109741, 0.141515, 0.121135, 0.354137]"
NS(=O)(=O)c1cccc(O)c1S(N)(=O)=O,"[-0.808569, 1.273152, -0.657204, -0.657204, -0.078636, -0.124678, -0.020963, -0.210587, 0.359492, -0.496347, -0.248784, 1.311557, -0.84655, -0.679523, -0.679523, 0.410237, 0.410237, 0.136932, 0.1409, 0.176032, 0.473056, 0.408488, 0.408488]"
S(=O)(=O)(N(C1(C)CS(=O)(=O)CC1)C)c1ccc(C(C)C)cc1,"[1.160208, -0.632594, -0.648006, -0.331115, 0.317115, -0.421306, -0.423001, 1.234212, -0.693986, -0.703053, -0.312264, -0.201012, -0.230649, -0.139444, -0.065736, -0.134173, 0.114275, 0.080802, -0.360415, -0.358847, -0.144622, -0.066042, 0.137124, 0.129879, 0.129004, 0.198578, 0.194323, 0.171538, 0.18147, 0.119614, 0.110103, 0.145172, 0.10536, 0.114904, 0.126809, 0.128533, 0.058069, 0.106866, 0.107098, 0.112087, 0.10633, 0.111474, 0.106013, 0.127753, 0.131552]"
O=C(N1[C@@H]2[C@@]3(C)[C@@](CO)(C)[C@@H](C2)C[C@H]3C1)c1ccccc1,"[-0.703206, 0.50686, -0.17301, 0.080955, 0.071553, -0.376937, 0.064351, 0.086108, -0.622043, -0.37651, -0.032974, -0.214457, -0.200689, -0.037856, -0.052967, -0.038782, -0.12329, -0.088822, -0.09517, -0.088822, -0.12329, 0.072853, 0.116597, 0.116597, 0.116597, 0.055676, 0.055676, 0.415257, 0.111078, 0.111078, 0.111078, 0.077272, 0.094629, 0.094629, 0.087263, 0.087263, 0.08071, 0.079933, 0.079933, 0.120906, 0.112425, 0.108222, 0.112425, 0.120906]"
Cc1cc(=O)cc(O)n1C(C)C(=O)Nc1cc(CC(C)(C)C)nn1C,"[-0.404695, 0.30088, -0.388578, 0.504214, -0.753737, -0.480228, 0.464888, -0.506412, -0.160525, 0.040489, -0.377653, 0.535975, -0.608825, -0.417262, 0.254612, -0.381517, 0.232977, -0.24233, 0.274575, -0.38517, -0.38517, -0.38517, -0.483356, 0.15063, -0.243702, 0.140872, 0.140872, 0.140872, 0.150405, 0.177724, 0.483884, 0.143293, 0.131702, 0.131702, 0.131702, 0.368712, 0.176689, 0.097736, 0.097736, 0.105481, 0.105481, 0.105481, 0.105481, 0.105481, 0.105481, 0.105481, 0.105481, 0.105481, 0.127286, 0.127286, 0.127286]"
CNC(=O)C(C)(C)[NH+](C)CC1CCOC(C)(C)C1,"[-0.158524, -0.333147, 0.484987, -0.640314, 0.198107, -0.426724, -0.426724, -0.020148, -0.250613, -0.072891, 0.017871, -0.213826, 0.072984, -0.394241, 0.38479, -0.430797, -0.430797, -0.257083, 0.107565, 0.107565, 0.107565, 0.35707, 0.147431, 0.147431, 0.147431, 0.147431, 0.147431, 0.147431, 0.31975, 0.150492, 0.150492, 0.150492, 0.118482, 0.118482, 0.080884, 0.091645, 0.091645, 0.06246, 0.06246, 0.122316, 0.122316, 0.122316, 0.122316, 0.122316, 0.122316, 0.100778, 0.100778]"
COC1CC2C(=O)N3CCC(NC(=O)c4cccn4C)C3C(=O)N2C1,"[-0.134344, -0.316377, 0.203298, -0.239052, 0.019261, 0.490263, -0.658946, -0.159604, -0.008432, -0.197528, 0.161444, -0.436932, 0.523431, -0.663837, -0.06676, -0.209947, -0.221735, -0.086191, 0.105852, -0.234215, -0.052925, 0.488768, -0.621051, -0.174661, -0.101175, 0.096427, 0.096427, 0.096427, 0.055088, 0.114271, 0.114271, 0.106706, 0.087632, 0.087632, 0.105722, 0.105722, 0.075951, 0.337929, 0.147398, 0.135123, 0.137917, 0.11981, 0.11981, 0.11981, 0.128889, 0.101215, 0.101215]"
Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)[O-])n(C)c2n(C)c1=O,"[-0.206514, -0.170389, 0.50386, -0.609566, -0.077438, -0.382373, 0.071796, 1.113999, -0.626607, -0.626607, -0.288114, -0.252056, 0.757399, -0.847096, -0.80551, 0.044343, -0.251662, 0.211864, -0.104126, -0.221698, 0.593353, -0.629121, 0.128046, 0.128046, 0.128046, 0.161477, 0.161477, 0.125814, 0.125814, 0.144528, 0.144528, 0.144528, 0.136653, 0.136653, 0.136653]"
CC(C)N(C(=O)Cn1c(Cl)nc2ccccc12)C(C)C,"[-0.391296, 0.221766, -0.391296, -0.213523, 0.49248, -0.655667, -0.173089, -0.075461, 0.344536, -0.035585, -0.586678, 0.170159, -0.163268, -0.114949, -0.101581, -0.17928, 0.0971, 0.221766, -0.391296, -0.391296, 0.117352, 0.117352, 0.117352, 0.059, 0.117352, 0.117352, 0.117352, 0.151824, 0.151824, 0.129458, 0.110492, 0.111428, 0.135205, 0.059, 0.117352, 0.117352, 0.117352, 0.117352, 0.117352, 0.117352]"
O=c1n([C@@H]2O[C@H](CO)[C@H](N=[N+]=[N-])[C@H]2O)ccc(=O)[nH]1,"[-0.616855, 0.659767, -0.184061, 0.229492, -0.358033, 0.132394, 0.068923, -0.638462, 0.04296, -0.298826, 0.401232, -0.259586, 0.140523, -0.621127, 0.103038, -0.371426, 0.628697, -0.68343, -0.469038, 0.094128, 0.064959, 0.060918, 0.068782, 0.433979, 0.101855, 0.07599, 0.447228, 0.176857, 0.169201, 0.399919]"
CNc1nc(C)c(-c2ccc(OC)cc2)cc1C#N,"[-0.160073, -0.314156, 0.372337, -0.497799, 0.322343, -0.406396, -0.080679, 0.043319, -0.113277, -0.23604, 0.258205, -0.255674, -0.127462, -0.218653, -0.117668, -0.077163, -0.150207, 0.354386, -0.567008, 0.119987, 0.089051, 0.088978, 0.330311, 0.129468, 0.136658, 0.135795, 0.11619, 0.129037, 0.112488, 0.101809, 0.101819, 0.129838, 0.11388, 0.136357]"
Cc1cc2c(nc(Br)n2C)c(Cl)n1,"[-0.401489, 0.343679, -0.288845, 0.153939, 0.055657, -0.516559, 0.299206, -0.013564, -0.018062, -0.224289, 0.256314, -0.115734, -0.498041, 0.133455, 0.12835, 0.133383, 0.162815, 0.153401, 0.127595, 0.128788]"
CC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(N)c12,"[-0.392604, 0.231103, -0.392604, -0.392604, 0.120266, -0.203157, 0.070526, 0.729584, -0.245783, -0.245783, -0.245783, -0.383193, 0.187573, 0.014807, -0.305866, 0.620583, -0.707732, -0.709336, 0.293381, -0.588819, -0.11332, 0.118559, 0.118559, 0.118559, 0.118559, 0.118559, 0.118559, 0.118559, 0.118559, 0.118559, 0.143131, 0.384005, 0.384005, 0.340293, 0.340293]"
N#Cc1c(N2CCN(c3ncccn3)CC2)nsc1-c1cccnc1,"[-0.491673, 0.337075, -0.13841, 0.320376, -0.189427, -0.051957, -0.046293, -0.186052, 0.487646, -0.497364, 0.169315, -0.248552, 0.169315, -0.497364, -0.046293, -0.051957, -0.465029, 0.236025, 0.011572, 0.019319, -0.069648, -0.127701, 0.113073, -0.398449, 0.074103, 0.095533, 0.095533, 0.08752, 0.08752, 0.103596, 0.138703, 0.103596, 0.08752, 0.08752, 0.095533, 0.095533, 0.142996, 0.136875, 0.100165, 0.110208]"
CC(C)(C)C1C=C(OC2CC2)C=C(NS(C)(=O)=O)C1,"[-0.385405, 0.2399, -0.385405, -0.385405, 0.02722, -0.361179, 0.26594, -0.298101, 0.174252, -0.268919, -0.268919, -0.40388, 0.30447, -0.554783, 1.340311, -0.573335, -0.66657, -0.66657, -0.223318, 0.106824, 0.106824, 0.106824, 0.106824, 0.106824, 0.106824, 0.106824, 0.106824, 0.106824, 0.047669, 0.111616, 0.068792, 0.125282, 0.125282, 0.125282, 0.125282, 0.133602, 0.390998, 0.220818, 0.220818, 0.220818, 0.10601, 0.10601]"
CC1CCCC[NH+]1Cn1c[nH+]c2c1c(=O)n(C)c(=O)n2C,"[-0.411797, 0.163531, -0.185561, -0.128809, -0.14686, -0.049231, -0.065104, 0.022064, 0.041933, 0.185767, -0.24935, 0.280685, -0.154518, 0.487154, -0.537747, -0.161004, -0.206503, 0.596865, -0.603101, -0.10883, -0.223525, 0.138609, 0.138609, 0.138609, 0.109841, 0.101591, 0.101591, 0.081916, 0.081916, 0.098804, 0.098804, 0.115447, 0.115447, 0.322571, 0.166898, 0.166898, 0.212589, 0.427865, 0.132988, 0.132988, 0.132988, 0.145657, 0.145657, 0.145657]"
Cc1c(C)n(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,"[-0.333169, -0.154628, 0.274416, -0.410882, -0.255072, 0.238975, -0.373481, 0.128972, 0.077026, -0.635596, 0.128972, -0.635927, 0.123865, -0.626594, 0.6639, -0.629619, -0.4702, 0.571713, -0.670648, 0.118794, 0.118794, 0.118794, 0.155551, 0.155551, 0.155551, 0.09292, 0.062619, 0.062417, 0.062417, 0.440442, 0.062619, 0.454463, 0.087742, 0.442351, 0.396952]"
COc1ccc2c(c1)CCCC2CC(=O)NC(C)(C)C#N,"[-0.127123, -0.25868, 0.260642, -0.255109, -0.114988, -0.014231, 0.091434, -0.292404, -0.161219, -0.11812, -0.158549, 0.030076, -0.324398, 0.632295, -0.703349, -0.468893, 0.350255, -0.427815, -0.427815, 0.296412, -0.47872, 0.104645, 0.104645, 0.104645, 0.126525, 0.115126, 0.128001, 0.084386, 0.084386, 0.0748, 0.0748, 0.074929, 0.074929, 0.056408, 0.124507, 0.124507, 0.354077, 0.143164, 0.143164, 0.143164, 0.143164, 0.143164, 0.143164]"
O=S(=O)(Nc1nnns1)c1ccc(Br)cc1,"[-0.553023, 1.183534, -0.555012, -0.494963, 0.355014, -0.402082, 0.009526, -0.281124, 0.144367, -0.13482, -0.041815, -0.131154, 0.148995, -0.104121, -0.129667, -0.037821, 0.411455, 0.154589, 0.155319, 0.15615, 0.146652]"
C[NH+](CCn1ccc2c1CC(C)(C)CC2[NH3+])C1CC1,"[-0.258891, 0.030385, -0.07128, -0.071786, 0.007724, -0.122611, -0.27632, -0.120426, 0.092077, -0.249781, 0.247004, -0.390554, -0.390554, -0.25118, 0.194772, -0.473047, 0.058358, -0.250841, -0.250841, 0.151424, 0.151424, 0.151424, 0.341115, 0.120365, 0.120365, 0.115677, 0.115677, 0.130145, 0.14195, 0.101644, 0.101644, 0.111094, 0.111094, 0.111094, 0.111094, 0.111094, 0.111094, 0.099446, 0.099446, 0.072975, 0.39607, 0.39607, 0.39607, 0.125645, 0.138163, 0.138163, 0.138163, 0.138163]"
Cn1cccc1CNc1c(Cl)ccc2scnc12,"[-0.234818, 0.067292, -0.140582, -0.251058, -0.290063, 0.07833, -0.012302, -0.342402, 0.131648, 0.025015, -0.120819, -0.140489, -0.16923, -0.002425, 0.003289, 0.02068, -0.324209, 0.080525, 0.113646, 0.120436, 0.135398, 0.130809, 0.13402, 0.137642, 0.075886, 0.07, 0.270151, 0.13482, 0.132364, 0.166445]"
COc1ccccc1NC(=O)C1([NH3+])C2CC3CC(C2)CC1C3,"[-0.130779, -0.202524, 0.168222, -0.230839, -0.080463, -0.125579, -0.176786, 0.132052, -0.375893, 0.500844, -0.5627, 0.111338, -0.484326, -0.032659, -0.198321, 0.03773, -0.191874, 0.039643, -0.189646, -0.189644, -0.042554, -0.194426, 0.108068, 0.108068, 0.108068, 0.130033, 0.107887, 0.1102, 0.122698, 0.300013, 0.401501, 0.401501, 0.401501, 0.081564, 0.086626, 0.086626, 0.056599, 0.075156, 0.075156, 0.056599, 0.086626, 0.086626, 0.086626, 0.086626, 0.081564, 0.086626, 0.086626]"
OC(Cn1cnc2ccccc12)Oc1ccccc1,"[-0.637397, 0.393774, -0.137737, -0.024338, 0.151194, -0.571219, 0.157044, -0.166358, -0.115229, -0.099915, -0.178303, 0.082054, -0.339689, 0.277953, -0.235436, -0.068253, -0.14901, -0.068253, -0.235436, 0.462451, 0.055003, 0.129455, 0.129455, 0.139993, 0.125559, 0.109105, 0.110665, 0.123164, 0.127834, 0.108526, 0.106985, 0.108526, 0.127834]"
O=C(N([C@H]1C[C@@H]2[N@@H+](CCc3c2cccc3)CC1)C)N,"[-0.772944, 0.704172, -0.236608, 0.129185, -0.248847, 0.090042, -0.040016, -0.033057, -0.193787, 0.062332, -0.00902, -0.134136, -0.106876, -0.095324, -0.152245, -0.029758, -0.208199, -0.223576, -0.740601, 0.071329, 0.119167, 0.104266, 0.116103, 0.339566, 0.121457, 0.111549, 0.110036, 0.118469, 0.117134, 0.11055, 0.110369, 0.114543, 0.119435, 0.113525, 0.111415, 0.098472, 0.136649, 0.117863, 0.10005, 0.372881, 0.404436]"
Cc1nn(C(=O)NC(C)CCC(C)C)c(=O)n1N,"[-0.422494, 0.3578, -0.407321, -0.127536, 0.668169, -0.685566, -0.449369, 0.231907, -0.392061, -0.186217, -0.159197, 0.130261, -0.361831, -0.367485, 0.557765, -0.634001, -0.034382, -0.579072, 0.162004, 0.153356, 0.15669, 0.342319, 0.053158, 0.120411, 0.117743, 0.115331, 0.086835, 0.081839, 0.071721, 0.072419, 0.038617, 0.101925, 0.100712, 0.09749, 0.10264, 0.098584, 0.098818, 0.342314, 0.345702]"
O1C(c2ccccc2)(c2ccccc2)O[C@@H](C)[C@H]1C[NH+](C)C,"[-0.363247, 0.39003, -0.03334, -0.122576, -0.089485, -0.101945, -0.089785, -0.12179, -0.021465, -0.125902, -0.088295, -0.104429, -0.09265, -0.124534, -0.378895, 0.217263, -0.408729, 0.11973, -0.108883, 0.07996, -0.24874, -0.231268, 0.11097, 0.10769, 0.106955, 0.106135, 0.108576, 0.111223, 0.104521, 0.106572, 0.107278, 0.111245, 0.059832, 0.130192, 0.130681, 0.122022, 0.087776, 0.132835, 0.108489, 0.349028, 0.143092, 0.152829, 0.143901, 0.124903, 0.137796, 0.144434]"
CC(C)(C)OC(=O)NCc1c(Cl)cnc2c1OCCO2,"[-0.431087, 0.459636, -0.431087, -0.431087, -0.374814, 0.738455, -0.717182, -0.470279, 0.021646, -0.015185, 0.036798, -0.084131, 0.029911, -0.458144, 0.301815, 0.079544, -0.227729, 0.010334, 0.021946, -0.285146, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.361245, 0.098668, 0.098668, 0.116592, 0.104506, 0.104506, 0.104869, 0.104869]"
S(=O)(=O)(N[NH+]=C1COCCC1)c1ccc(C)cc1,"[1.167554, -0.570062, -0.581278, -0.404678, -0.064106, 0.309128, -0.047129, -0.305553, 0.061647, -0.150703, -0.238962, -0.1456, -0.06459, -0.150224, 0.209593, -0.390044, -0.154067, -0.056049, 0.351416, 0.36608, 0.14054, 0.116856, 0.058091, 0.075162, 0.089424, 0.111037, 0.164232, 0.160609, 0.137632, 0.135099, 0.128734, 0.135887, 0.132686, 0.137029, 0.134608]"
COc1c(F)cc2c(=O)c(C(=O)NC3CC3)cn(CCF)c2c1F,"[-0.136888, -0.167275, 0.062738, 0.202307, -0.128791, -0.217195, -0.084041, 0.415646, -0.587413, -0.269881, 0.556969, -0.706213, -0.393893, 0.151028, -0.262298, -0.262298, 0.079161, 0.014731, -0.091849, 0.075905, -0.19201, 0.054299, 0.118464, -0.11307, 0.113616, 0.113616, 0.113616, 0.150982, 0.30202, 0.077509, 0.122942, 0.122942, 0.122942, 0.122942, 0.126378, 0.113703, 0.113703, 0.08248, 0.08248]"
COC(=O)c1nc(NC(=O)C2CC(=O)OC2(C)C)sc1C(C)C,"[-0.132939, -0.217926, 0.596528, -0.615695, -0.007719, -0.492454, 0.350579, -0.406684, 0.585824, -0.537404, -0.183204, -0.322108, 0.686158, -0.649718, -0.343013, 0.392376, -0.434368, -0.434368, 0.038085, -0.015177, 0.102795, -0.362581, -0.362581, 0.115811, 0.115811, 0.115811, 0.380712, 0.154218, 0.173457, 0.173457, 0.132692, 0.132692, 0.132692, 0.132692, 0.132692, 0.132692, 0.072867, 0.111216, 0.111216, 0.111216, 0.111216, 0.111216, 0.111216]"
CC(CC#N)n1cc(I)cn1,"[-0.398339, 0.155784, -0.255163, 0.404286, -0.555653, 0.153718, -0.098838, -0.074297, -0.063295, -0.025984, -0.393674, 0.132002, 0.132002, 0.132002, 0.094364, 0.170518, 0.170518, 0.171015, 0.149033]"
Cc1nn(-c2cnnc(Cl)n2)c(C)c1Br,"[-0.393982, 0.273718, -0.401746, 0.032653, 0.368296, -0.05581, -0.107576, -0.330507, 0.435721, -0.057756, -0.440286, 0.199862, -0.403545, -0.134999, -0.037172, 0.145162, 0.145162, 0.145162, 0.158301, 0.153114, 0.153114, 0.153114]"
[NH3+]CC(O)C(c1ccccc1)c1ccc(Cl)s1,"[-0.425231, -0.013767, 0.180285, -0.601562, -0.110311, 0.071754, -0.153435, -0.088296, -0.110478, -0.088296, -0.153435, 0.011043, -0.165231, -0.181805, 0.044346, -0.074167, 0.030247, 0.395879, 0.395879, 0.395879, 0.103039, 0.103039, 0.067179, 0.422827, 0.097073, 0.113944, 0.106888, 0.108864, 0.106888, 0.113944, 0.146016, 0.151001]"
O=C([O-])CCn1c2c(sc1=O)C1c3ccccc3OCC1CS2,"[-0.811697, 0.753741, -0.860328, -0.311634, 0.015713, -0.11923, 0.047356, -0.1046, -0.04906, 0.452849, -0.607033, -0.021865, -0.046188, -0.118531, -0.131705, -0.080578, -0.216756, 0.218997, -0.288097, 0.0366, -0.026473, -0.157579, -0.059847, 0.122177, 0.122177, 0.088826, 0.088826, 0.094841, 0.112562, 0.10882, 0.110645, 0.133256, 0.086339, 0.086339, 0.084882, 0.123128, 0.123128]"
C[NH+]1CCN(C(=O)C23CC4CCC2(C)C4(C)CO3)CC1,"[-0.241842, 0.038158, -0.073682, -0.069213, -0.163121, 0.467555, -0.612775, 0.129612, -0.245666, -0.020214, -0.157264, -0.174836, 0.08568, -0.371733, 0.07962, -0.366355, 0.014083, -0.347737, -0.050394, -0.069962, 0.148633, 0.140331, 0.140298, 0.341443, 0.11787, 0.137126, 0.112923, 0.101067, 0.108373, 0.10558, 0.072243, 0.073112, 0.076266, 0.077494, 0.086506, 0.116706, 0.111873, 0.109141, 0.117295, 0.112033, 0.116585, 0.075896, 0.072711, 0.109081, 0.106742, 0.136295, 0.126462]"
O=C1Nc2c(c(=O)oc3ccccc23)C(c2ccc3c(c2)OCO3)N1,"[-0.730053, 0.718525, -0.420268, 0.266807, -0.278579, 0.59124, -0.645207, -0.273231, 0.266126, -0.209135, -0.046745, -0.113065, -0.101283, -0.102525, 0.161, 0.026784, -0.145703, -0.192868, 0.157862, 0.164857, -0.249977, -0.278107, 0.222647, -0.279884, -0.457324, 0.3731, 0.150638, 0.117058, 0.119123, 0.142029, 0.083098, 0.109839, 0.144707, 0.150202, 0.090272, 0.090272, 0.377766]"
COC(=O)c1coc(S(=O)(=O)NC2CCc3nc(C)cn3C2)c1,"[-0.129616, -0.249042, 0.620325, -0.598871, -0.153055, 0.1125, -0.089037, -0.021163, 1.183414, -0.622741, -0.622741, -0.585727, 0.176494, -0.182803, -0.207037, 0.302329, -0.658422, 0.230333, -0.38355, -0.224774, 0.006225, -0.081694, -0.131718, 0.114578, 0.114578, 0.114578, 0.172635, 0.360994, 0.074929, 0.099434, 0.099434, 0.112845, 0.112845, 0.125837, 0.125837, 0.125837, 0.153819, 0.104641, 0.104641, 0.19291]"
CCOC(=O)c1c(C[NH+]2CCCCC2)oc2ccc(OC)c(O)c12,"[-0.362943, 0.119838, -0.260167, 0.621678, -0.624953, -0.225707, 0.255685, -0.1289, 0.013705, -0.045602, -0.148828, -0.125319, -0.148828, -0.045602, -0.175668, 0.198959, -0.213017, -0.171769, 0.092727, -0.258733, -0.126735, 0.199984, -0.482167, -0.109959, 0.118589, 0.118589, 0.118589, 0.069976, 0.069976, 0.157251, 0.157251, 0.346556, 0.111627, 0.111627, 0.090655, 0.090655, 0.080249, 0.080249, 0.090655, 0.090655, 0.111627, 0.111627, 0.148152, 0.13835, 0.102844, 0.102844, 0.102844, 0.430884]"
Ic1cccnc1Oc1cnc2ccoc2c1,"[-0.052215, -0.099435, -0.040422, -0.159416, 0.119835, -0.433782, 0.396173, -0.262439, 0.217506, -0.014704, -0.400309, 0.156825, -0.285205, 0.069737, -0.170755, 0.181611, -0.239392, 0.14124, 0.133294, 0.107202, 0.123547, 0.174241, 0.14721, 0.189656]"
s1c(NC)nc(N(C)C)c1C(=O)C(=[NH+]OC)C(=O)OC,"[-0.066518, 0.373226, -0.267009, -0.158901, -0.53016, 0.358457, 0.040358, -0.226509, -0.23224, -0.298232, 0.345477, -0.537993, 0.057014, 0.016269, -0.022004, -0.198759, 0.539329, -0.472238, -0.215987, -0.132728, 0.368342, 0.110737, 0.10426, 0.121127, 0.121638, 0.121315, 0.115752, 0.116715, 0.118666, 0.12228, 0.38125, 0.145033, 0.142658, 0.155137, 0.132757, 0.125832, 0.125652]"
Cc1ccc(-n2ncc(C[NH3+])c2C(C)C)cc1Br,"[-0.372955, 0.129387, -0.123557, -0.149657, 0.136345, 0.10594, -0.429823, -0.02559, -0.125684, 0.032089, -0.45326, 0.072962, 0.080593, -0.357092, -0.357092, -0.204775, 0.062151, -0.115163, 0.126347, 0.126347, 0.126347, 0.125423, 0.139371, 0.144477, 0.113178, 0.113178, 0.3983, 0.3983, 0.3983, 0.075594, 0.10915, 0.10915, 0.10915, 0.10915, 0.10915, 0.10915, 0.155118]"
CC1=CC2=NC(=O)C(c3ccccc3)C(=O)N2C=C1,"[-0.390057, 0.268485, -0.286543, 0.427135, -0.678283, 0.622013, -0.647465, -0.29297, 0.098767, -0.148696, -0.084605, -0.096761, -0.084605, -0.148696, 0.568594, -0.486211, -0.135444, 0.066618, -0.21812, 0.142617, 0.142617, 0.142617, 0.159085, 0.17875, 0.118823, 0.112332, 0.112139, 0.112332, 0.118823, 0.148543, 0.158167]"
O=C1N(CCOC)C(=O)[C@H](C(=O)NCCOC)/C1=N/N,"[-0.560467, 0.477128, -0.215391, -0.038517, 0.040019, -0.300196, -0.133506, 0.557533, -0.565557, -0.302009, 0.581894, -0.67453, -0.386083, -0.000524, 0.032461, -0.308099, -0.134941, -0.031918, -0.09645, -0.403254, 0.103081, 0.103081, 0.067803, 0.067803, 0.095438, 0.095438, 0.095438, 0.182661, 0.360877, 0.085571, 0.085571, 0.062957, 0.062957, 0.095438, 0.095438, 0.095438, 0.353708, 0.353708]"
O=C(Cn1ncc(=O)c2ccccc12)Oc1c(Cl)cccc1Cl,"[-0.550073, 0.640587, -0.224679, 0.126103, -0.171325, -0.09597, 0.410315, -0.635615, -0.10514, -0.077416, -0.101742, -0.045284, -0.181373, 0.140813, -0.276004, 0.131302, 0.068396, -0.08331, -0.1556, -0.056313, -0.150396, 0.066645, -0.080917, 0.180974, 0.156476, 0.133544, 0.116739, 0.123039, 0.125608, 0.149148, 0.146953, 0.131328, 0.143187]"
CC1CC([NH2+]C2CC2)c2cccc(F)c2S1(=O)=O,"[-0.345354, -0.074253, -0.223955, 0.089996, -0.228118, 0.09611, -0.252964, -0.252964, 0.077955, -0.171803, -0.012427, -0.226223, 0.323201, -0.144254, -0.272136, 1.135665, -0.661442, -0.661442, 0.131008, 0.131008, 0.131008, 0.154304, 0.131744, 0.131744, 0.138694, 0.3702, 0.3702, 0.105825, 0.13787, 0.13787, 0.13787, 0.13787, 0.152029, 0.133327, 0.171842]"
Cn1c(CNc2ccccn2)c(C#N)c2ccccc12,"[-0.220385, 0.016222, 0.135458, -0.036339, -0.386216, 0.397837, -0.272177, -0.012408, -0.211516, 0.122661, -0.540857, -0.185352, 0.368049, -0.593253, -0.006864, -0.134164, -0.116406, -0.100311, -0.186216, 0.101539, 0.138014, 0.124557, 0.116428, 0.12566, 0.103281, 0.329938, 0.137503, 0.118487, 0.117581, 0.085729, 0.11579, 0.107755, 0.109778, 0.130198]"
Cn1nnc(=O)n1-c1ccccc1Br,"[-0.280108, 0.200832, -0.026822, -0.383988, 0.593999, -0.585855, -0.148347, 0.109632, -0.151283, -0.0767, -0.069223, -0.127209, 0.037242, -0.094278, 0.155672, 0.155672, 0.155672, 0.145718, 0.125708, 0.124706, 0.138959]"
Cc1c(C(=O)CSc2nnc(C3CC3)n2C)oc2ccccc12,"[-0.360117, 0.09893, 0.001298, 0.474965, -0.542488, -0.269469, -0.024485, 0.198376, -0.369458, -0.423674, 0.277347, -0.100689, -0.207893, -0.217107, -0.008684, -0.226883, -0.214248, 0.230823, -0.205165, -0.064571, -0.12088, -0.101969, -0.069938, 0.139919, 0.139823, 0.138414, 0.155725, 0.159473, 0.119469, 0.124581, 0.115661, 0.121529, 0.12392, 0.142283, 0.131086, 0.130533, 0.150146, 0.117333, 0.113724, 0.122361]"
S(=O)(=O)(C=C)[C@@H]1[C@H](c2cc(F)ccc2)[NH2+][C@H](C(=O)OC)C1,"[1.148064, -0.642161, -0.671765, -0.269678, -0.138621, -0.184267, 0.112184, 0.038232, -0.27186, 0.311044, -0.168749, -0.222373, -0.044034, -0.153042, -0.239466, 0.012628, 0.573531, -0.547701, -0.227662, -0.128797, -0.18015, 0.175177, 0.177316, 0.167708, 0.175207, 0.133713, 0.163155, 0.149717, 0.118688, 0.112776, 0.404357, 0.342795, 0.168158, 0.125025, 0.116903, 0.114314, 0.111872, 0.137758]"
Nc1[nH+]c2c(c(C(=O)[O-])c1Br)CCCC2,"[-0.634499, 0.440254, -0.293235, 0.252319, -0.034184, -0.038652, 0.693082, -0.776401, -0.779606, -0.102861, -0.042745, -0.145907, -0.115098, -0.111785, -0.209608, 0.405201, 0.378565, 0.386159, 0.094825, 0.091526, 0.073846, 0.075541, 0.072585, 0.080598, 0.124046, 0.116031]"
C[NH+](C)C1(CN2C(=O)c3ccccc3S2(=O)=O)CCCCC1,"[-0.237524, 0.012483, -0.237524, 0.204454, -0.098686, -0.319584, 0.51144, -0.544576, -0.053553, -0.065274, -0.058281, -0.060254, -0.058639, -0.124552, 1.156164, -0.555315, -0.555315, -0.212703, -0.110123, -0.141396, -0.110123, -0.212703, 0.14673, 0.14673, 0.14673, 0.324113, 0.14673, 0.14673, 0.14673, 0.13266, 0.13266, 0.135635, 0.133309, 0.136578, 0.152918, 0.100985, 0.100985, 0.07381, 0.07381, 0.072073, 0.072073, 0.07381, 0.07381, 0.100985, 0.100985]"
S(C1=NCCN1C(=O)OC)CC(=O)c1ccccc1,"[-0.032185, 0.311192, -0.496509, 0.015006, -0.029218, -0.219237, 0.69555, -0.653515, -0.265212, -0.126381, -0.293556, 0.505955, -0.531528, -0.058229, -0.088956, -0.098784, -0.065414, -0.098784, -0.088956, 0.090308, 0.090308, 0.095153, 0.095153, 0.116118, 0.116118, 0.116118, 0.158154, 0.158154, 0.115721, 0.117442, 0.116856, 0.117442, 0.115721]"
CCC(CC[NH+](C)C)(OC(C)=O)c1ccccc1,"[-0.316402, -0.175092, 0.278177, -0.249604, -0.031793, 0.074535, -0.244579, -0.244579, -0.338711, 0.72269, -0.512817, -0.627774, 0.009558, -0.135414, -0.09379, -0.103754, -0.09379, -0.135414, 0.108325, 0.108325, 0.108325, 0.094521, 0.094521, 0.116548, 0.116548, 0.107068, 0.107068, 0.34187, 0.14432, 0.14432, 0.14432, 0.14432, 0.14432, 0.14432, 0.167809, 0.167809, 0.167809, 0.110824, 0.109513, 0.105412, 0.109513, 0.110824]"
O=C(Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.495196, 0.507825, -0.214339, 0.117072, -0.143431, -0.337856, 0.122806, -0.134596, -0.101787, -0.073738, -0.165446, 0.067296, -0.214339, 0.117072, -0.143431, -0.337856, 0.122806, -0.134596, -0.101787, -0.073738, -0.165446, 0.067296, 0.174831, 0.174831, 0.135667, 0.118096, 0.120792, 0.133487, 0.174831, 0.174831, 0.135667, 0.118096, 0.120792, 0.133487]"
CC#CC(C)Nc1nc(Cl)nc(NCCOC)n1,"[-0.286094, -0.039137, -0.238742, 0.272091, -0.385451, -0.407616, 0.614225, -0.619958, 0.524873, -0.119178, -0.62158, 0.608501, -0.370487, 0.001864, 0.042348, -0.307781, -0.134993, -0.684171, 0.138349, 0.138349, 0.138349, 0.077007, 0.124033, 0.124033, 0.124033, 0.356895, 0.351515, 0.077034, 0.077034, 0.071965, 0.071965, 0.093576, 0.093576, 0.093576]"
Cc1cccc(Br)c1C([NH3+])C(F)(F)F,"[-0.390919, 0.151041, -0.155809, -0.051176, -0.15044, 0.069155, -0.094143, -0.080591, -0.02783, -0.442862, 0.731522, -0.239893, -0.239893, -0.239893, 0.135361, 0.135361, 0.135361, 0.122345, 0.125274, 0.13498, 0.167534, 0.401838, 0.401838, 0.401838]"
s1c(N)c(C#N)c(COC(=O)C2=COCCO2)c1C(=O)OCC,"[0.04422, 0.280154, -0.561797, -0.195998, 0.348202, -0.553865, 0.092789, 0.03778, -0.274682, 0.5624, -0.595992, -0.04906, 0.035142, -0.181845, 0.013689, 0.018672, -0.266133, -0.251639, 0.599581, -0.620186, -0.288703, 0.131922, -0.369303, 0.398174, 0.398174, 0.106455, 0.106455, 0.141634, 0.101781, 0.101781, 0.099797, 0.099797, 0.066179, 0.066179, 0.119415, 0.119415, 0.119415]"
S=c1[nH]c(N)cc2c1N=C(CN(c1ccc(C([O-])=O)cc1)C)CN2,"[-0.925971, 0.279845, -0.341209, 0.487464, -0.6612, -0.455288, 0.259877, -0.019133, -0.404896, 0.252003, -0.114602, -0.1837, 0.173882, -0.185098, -0.10701, -0.089465, 0.716088, -0.832101, -0.833764, -0.101747, -0.194122, -0.225412, -0.056788, -0.297146, 0.371263, 0.394166, 0.395394, 0.175115, 0.080215, 0.102244, 0.125134, 0.116455, 0.113859, 0.123459, 0.118177, 0.102929, 0.094348, 0.098132, 0.095423, 0.353179]"
S(=O)(=O)(c1ccc(C)cc1)/C(C(=O)OC)=C/Nc1nc(C)ccc1,"[1.120579, -0.664917, -0.676568, -0.143801, -0.071594, -0.146229, 0.197147, -0.385537, -0.15035, -0.069915, -0.417468, 0.640818, -0.601366, -0.23003, -0.127549, 0.18618, -0.278751, 0.37571, -0.499554, 0.350038, -0.409872, -0.228378, -0.004301, -0.25337, 0.131597, 0.131269, 0.127223, 0.126633, 0.133502, 0.131639, 0.132088, 0.114907, 0.111189, 0.123825, 0.105341, 0.311448, 0.135608, 0.126756, 0.13589, 0.135693, 0.12808, 0.146388]"
O=C1OC/C(=C\C=C/C=C/C)C=C1CCC(=O)NO,"[-0.638033, 0.592058, -0.313552, 0.047564, 0.029082, -0.114908, -0.128604, -0.066821, -0.161919, 0.002198, -0.338233, -0.107742, -0.073478, -0.11927, -0.271324, 0.568205, -0.652296, -0.25003, -0.46491, 0.095716, 0.095716, 0.118071, 0.10282, 0.105687, 0.119394, 0.093784, 0.118795, 0.118795, 0.118795, 0.148428, 0.093696, 0.093696, 0.125758, 0.125758, 0.35038, 0.436721]"
Cc1ccc(S(=O)(=O)NC(C#N)C(C)(C)C)cc1,"[-0.387183, 0.196823, -0.150699, -0.066038, -0.142534, 1.214526, -0.64063, -0.64063, -0.553983, 0.074505, 0.31509, -0.512117, 0.237213, -0.393528, -0.393528, -0.393528, -0.066038, -0.150699, 0.129079, 0.129079, 0.129079, 0.128781, 0.127879, 0.359901, 0.126545, 0.118442, 0.118442, 0.118442, 0.118442, 0.118442, 0.118442, 0.118442, 0.118442, 0.118442, 0.127879, 0.128781]"
Nc1c(F)cc(C[NH3+])cc1I,"[-0.662584, 0.161573, 0.191708, -0.143738, -0.271607, 0.060371, 0.011408, -0.446288, -0.186825, -0.048923, -0.075024, 0.351368, 0.351368, 0.162399, 0.110794, 0.110794, 0.396885, 0.396885, 0.396885, 0.132551]"
COc1ncnc2c1CN(CC(O)COCc1ccco1)CC2,"[-0.130395, -0.201775, 0.418753, -0.511158, 0.292511, -0.525144, 0.294341, -0.149928, -0.041051, -0.241245, -0.092603, 0.206358, -0.636266, -0.032299, -0.317044, -0.011609, 0.172764, -0.239935, -0.20576, 0.023444, -0.188658, -0.018818, -0.228711, 0.111091, 0.111091, 0.111091, 0.094762, 0.08058, 0.08058, 0.082743, 0.082743, 0.041751, 0.422104, 0.074776, 0.074776, 0.092136, 0.092136, 0.160761, 0.147793, 0.126412, 0.073941, 0.073941, 0.114513, 0.114513]"
CCOC(=O)c1sc2c(F)cc(F)cc2c1C1CC[NH2+]CC1,"[-0.366788, 0.124283, -0.281418, 0.607192, -0.571214, -0.190881, 0.062163, -0.13237, 0.298158, -0.142192, -0.349092, 0.330534, -0.158714, -0.288125, 0.067298, 0.058953, -0.006984, -0.194149, -0.000937, -0.197378, -0.000937, -0.194149, 0.120524, 0.120524, 0.120524, 0.071661, 0.071661, 0.200715, 0.160444, 0.073601, 0.105268, 0.105268, 0.105049, 0.105049, 0.372914, 0.372914, 0.105049, 0.105049, 0.105268, 0.105268]"
Cc1nc(Br)c(CC#N)c(C(F)(F)F)n1,"[-0.446405, 0.528943, -0.436993, 0.258302, -0.055307, 0.008072, -0.235449, 0.375701, -0.522343, 0.064784, 0.732799, -0.236198, -0.236198, -0.236198, -0.416507, 0.156365, 0.156365, 0.156365, 0.191951, 0.191951]"
CN(C1(C[NH3+])CCCC1)S(=O)(=O)C1CCOCC1,"[-0.223814, -0.3483, 0.231181, -0.054147, -0.43743, -0.22565, -0.122095, -0.122095, -0.22565, 1.158348, -0.628902, -0.628902, -0.127872, -0.183263, 0.082461, -0.352948, 0.082461, -0.183263, 0.122819, 0.122819, 0.122819, 0.114116, 0.114116, 0.397811, 0.397811, 0.397811, 0.102251, 0.102251, 0.075191, 0.075191, 0.075191, 0.075191, 0.102251, 0.102251, 0.136937, 0.100303, 0.100303, 0.067958, 0.067958, 0.067958, 0.067958, 0.100303, 0.100303]"
CC([NH3+])C1CCCC[NH+]1CC(=O)N(C)C1=CCCC1,"[-0.425691, 0.181266, -0.476844, 0.038449, -0.19911, -0.124143, -0.148955, -0.050004, -0.003265, -0.210763, 0.50534, -0.596188, -0.092986, -0.237323, 0.143598, -0.227785, -0.105163, -0.10594, -0.185111, 0.141125, 0.141125, 0.141125, 0.098917, 0.405225, 0.405225, 0.405225, 0.1409, 0.106734, 0.106734, 0.087032, 0.087032, 0.090486, 0.090486, 0.118754, 0.118754, 0.317012, 0.171359, 0.171359, 0.129448, 0.129448, 0.129448, 0.120768, 0.072993, 0.072993, 0.072715, 0.072715, 0.087737, 0.087737]"
CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1,"[-0.318865, -0.121379, 0.149879, -0.171012, -0.094984, -0.114591, 0.36722, -0.415748, -0.493394, 0.56383, -0.522923, 0.563585, -0.571508, 0.381239, -0.409812, -0.409417, -0.325897, 0.4644, -0.438324, -0.587714, -0.601261, 0.270807, -0.255562, 0.101925, 0.105061, 0.103292, 0.084773, 0.083926, 0.120523, 0.116383, 0.143572, 0.140346, 0.143064, 0.375117, 0.118096, 0.116029, 0.126242, 0.124615, 0.120452, 0.125442, 0.136686, 0.132827, 0.157312, 0.156194, 0.135936, 0.123617]"
O=C(OC)[C@H](NC(=O)[C@H]1NC(=O)N(C)C(=O)C1)Cc1nc[nH]c1,"[-0.582123, 0.579749, -0.250717, -0.127027, 0.043889, -0.412701, 0.551326, -0.621442, 0.077529, -0.460986, 0.668505, -0.697688, -0.197512, -0.206404, 0.59239, -0.620175, -0.342006, -0.224138, 0.157677, -0.583821, 0.1522, -0.215487, -0.126895, 0.112292, 0.109256, 0.123649, 0.09223, 0.352032, 0.106709, 0.357292, 0.125619, 0.125879, 0.118006, 0.169485, 0.167175, 0.11894, 0.122172, 0.124674, 0.370806, 0.149643]"
CC(C)Cc1nc(C([NH3+])C(C)C)n2c1sc1ccccc21,"[-0.363946, 0.137254, -0.363946, -0.210428, 0.140219, -0.509048, 0.222147, 0.071544, -0.43768, 0.077895, -0.369457, -0.369457, -0.067404, -0.02727, 0.024884, -0.017135, -0.125149, -0.094845, -0.085704, -0.171322, 0.136805, 0.101528, 0.101528, 0.101528, 0.041386, 0.101528, 0.101528, 0.101528, 0.095846, 0.095846, 0.114785, 0.39267, 0.39267, 0.39267, 0.065722, 0.114437, 0.114437, 0.114437, 0.114437, 0.114437, 0.114437, 0.137098, 0.118111, 0.118552, 0.140895]"
CC(C)(C)C[NH2+]CC1(O)CCCN(Cc2ccccc2F)C1=O,"[-0.395585, 0.24509, -0.395585, -0.395585, -0.073966, -0.152607, -0.091488, 0.227707, -0.584884, -0.237053, -0.14541, -0.026859, -0.114035, -0.052331, -0.054002, -0.10602, -0.120836, -0.067778, -0.233394, 0.24561, -0.162601, 0.433145, -0.652968, 0.117247, 0.117247, 0.117247, 0.117247, 0.117247, 0.117247, 0.117247, 0.117247, 0.117247, 0.112213, 0.112213, 0.32551, 0.32551, 0.127374, 0.127374, 0.435852, 0.116459, 0.116459, 0.099161, 0.099161, 0.083032, 0.083032, 0.10381, 0.10381, 0.108865, 0.11308, 0.115586, 0.147713]"
COC1=CC2(F)CC(C#N)(C3C=CC=CC3)CC2=CC1,"[-0.134172, -0.250107, 0.291414, -0.443697, 0.350827, -0.260928, -0.286514, 0.096381, 0.321792, -0.539801, -0.010282, -0.142127, -0.096277, -0.139541, -0.083815, -0.144306, -0.211266, -0.018437, -0.114009, -0.210822, 0.107962, 0.107962, 0.107962, 0.151321, 0.131971, 0.131971, 0.085081, 0.099467, 0.105932, 0.107958, 0.09742, 0.090865, 0.090865, 0.117782, 0.117782, 0.118404, 0.12749, 0.12749]"
Clc1c(O)c(C=Nn2c(=O)cc(C)cc2C)cc(Cl)c1,"[-0.087192, 0.027691, 0.239458, -0.479978, -0.035926, 0.107848, -0.233127, 0.004602, 0.488932, -0.691577, -0.368087, 0.255998, -0.379238, -0.329631, 0.261606, -0.404667, -0.17011, 0.145263, -0.13348, -0.187795, 0.441539, 0.116097, 0.148473, 0.132484, 0.128173, 0.132955, 0.145328, 0.137036, 0.146407, 0.141455, 0.132929, 0.166534]"
O=C1NC2(Oc3ccccc31)C(=O)Nc1ccc(Br)cc12,"[-0.668359, 0.596496, -0.474969, 0.293033, -0.282167, 0.276184, -0.211285, -0.038702, -0.12708, -0.059058, -0.191146, 0.515788, -0.583788, -0.383696, 0.209863, -0.168507, -0.119452, 0.092562, -0.142632, -0.132633, -0.114449, 0.389721, 0.149089, 0.121891, 0.119656, 0.12076, 0.393577, 0.147021, 0.135758, 0.136524]"
O=C1O[C@@H]2[CH][C]1[C@@H](OC(=O)C)C[C@@H]1O[C@@]1(C)C[C@@H]1OC(=O)[C@H](C)[C@@H]21,"[-0.556933, 0.585897, -0.352365, 0.165912, -0.094582, -0.150877, 0.24196, -0.319992, 0.729274, -0.640935, -0.516267, -0.227645, 0.076849, -0.38617, 0.287498, -0.431017, -0.281288, 0.185639, -0.326929, 0.635329, -0.613451, -0.078027, -0.340132, -0.12363, 0.093395, 0.156782, 0.076449, 0.171597, 0.171597, 0.171597, 0.114626, 0.114626, 0.09732, 0.13868, 0.13868, 0.13868, 0.126847, 0.126847, 0.08137, 0.143545, 0.118234, 0.118234, 0.118234, 0.114546]"
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1S(=O)(=O)[O-],"[-0.674437, 0.578506, -0.361049, 0.228857, -0.172003, -0.11729, 0.137855, -0.141076, -0.175317, -0.032011, 0.130465, 0.048896, -0.117147, -0.095943, -0.099709, -0.092915, -0.129085, -0.307212, 1.323125, -0.772087, -0.760467, -0.781094, 0.378286, 0.156142, 0.144883, 0.132412, 0.117109, 0.111284, 0.11263, 0.111284, 0.117109]"
O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@@](C)([C@H]1CC[C@H](O)C)C2,"[-0.638492, 0.603252, -0.32954, 0.196673, -0.067193, -0.036959, -0.251816, -0.149259, -0.105245, 0.137822, -0.372618, -0.101016, -0.123978, -0.207481, 0.316653, -0.685386, -0.415909, -0.240898, 0.061831, 0.094242, 0.164019, 0.15063, 0.093209, 0.076014, 0.090794, 0.110612, 0.109752, 0.107929, 0.084004, 0.072568, 0.071725, 0.07656, 0.087138, 0.036132, 0.43218, 0.119258, 0.112636, 0.118593, 0.104698, 0.096866]"
[NH3+]C(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,"[-0.446935, 0.121163, -0.237207, 0.112282, -0.155417, -0.091033, -0.110489, -0.091033, -0.155417, 0.219007, -0.603404, 0.00341, -0.124095, -0.093332, -0.100862, -0.093332, -0.124095, 0.00341, -0.124095, -0.093332, -0.100862, -0.093332, -0.124095, 0.387831, 0.387831, 0.387831, 0.0999, 0.108123, 0.108123, 0.114827, 0.101621, 0.104953, 0.101621, 0.114827, 0.435518, 0.103097, 0.106949, 0.104953, 0.106949, 0.103097, 0.103097, 0.106949, 0.104953, 0.106949, 0.103097]"
[NH3+]C1Cc2nc(-c3ccccc3Br)cn2C1,"[-0.512701, 0.208365, -0.282647, 0.305745, -0.577254, 0.124396, 0.005853, -0.119641, -0.097066, -0.081433, -0.14436, 0.077287, -0.140428, -0.163647, -0.001317, -0.100002, 0.414662, 0.414662, 0.414662, 0.102954, 0.140994, 0.140994, 0.117079, 0.113147, 0.116754, 0.128769, 0.160673, 0.11675, 0.11675]"
Cc1nc(-c2ccc(Cl)cc2)cc2c1CNC2=O,"[-0.407251, 0.294259, -0.448755, 0.226447, 0.013305, -0.103031, -0.1608, 0.158418, -0.15144, -0.1608, -0.103031, -0.186322, -0.038754, -0.038317, -0.018309, -0.384096, 0.549695, -0.700021, 0.134861, 0.134861, 0.134861, 0.120703, 0.138904, 0.138904, 0.120703, 0.138065, 0.10896, 0.10896, 0.379026]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)cc(N(C)C)c(=O)[nH]1,"[-0.612485, 0.650603, -0.183121, 0.303941, -0.356624, 0.113131, 0.058589, -0.613619, 0.103957, -0.334313, 0.402782, -0.265482, -0.256353, 0.009464, -0.068053, -0.160216, -0.225931, -0.227393, 0.550382, -0.6281, -0.469707, 0.091886, 0.062185, 0.079262, 0.059338, 0.417752, 0.091613, 0.129286, 0.118846, 0.161733, 0.107433, 0.10473, 0.086508, 0.104893, 0.086719, 0.107191, 0.399173]"
CCOC(=O)Cn1ncn2c(nc3ccccc23)c1=O,"[-0.36747, 0.127452, -0.292623, 0.634026, -0.596464, -0.222358, 0.073832, -0.302341, 0.139787, -0.031196, 0.183028, -0.484474, 0.17042, -0.152584, -0.095813, -0.078505, -0.171959, 0.097206, 0.406487, -0.585093, 0.120347, 0.120347, 0.120347, 0.073457, 0.073457, 0.171568, 0.171568, 0.172927, 0.13756, 0.11926, 0.11592, 0.151887]"
S(N)c1ncnc2n(CCCCCC)cnc12,"[0.086703, -0.694205, 0.16011, -0.449044, 0.271286, -0.483187, 0.270637, -0.044068, -0.026479, -0.15638, -0.12368, -0.128671, -0.071891, -0.329206, 0.161666, -0.49507, 0.036229, 0.356631, 0.354137, 0.096633, 0.102616, 0.089911, 0.083923, 0.078476, 0.072368, 0.070257, 0.069918, 0.068064, 0.061329, 0.060146, 0.094346, 0.096696, 0.096502, 0.163298]"
Cc1ccc(C[NH+]2CCN(C(=O)C(C)C)CC3(CCCC(=O)N3)C2)o1,"[-0.413918, 0.291544, -0.280985, -0.223618, 0.162482, -0.136142, 0.016243, -0.079277, -0.059893, -0.13846, 0.501458, -0.653467, -0.013127, -0.346724, -0.346724, -0.153767, 0.240431, -0.232186, -0.097893, -0.272249, 0.630063, -0.715896, -0.447583, -0.136077, -0.212466, 0.139171, 0.139171, 0.139171, 0.155797, 0.167166, 0.149472, 0.149472, 0.342621, 0.123837, 0.123837, 0.114546, 0.114546, 0.073265, 0.114373, 0.114373, 0.114373, 0.114373, 0.114373, 0.114373, 0.121835, 0.121835, 0.110954, 0.110954, 0.087953, 0.087953, 0.130132, 0.130132, 0.315326, 0.141422, 0.141422]"
C[NH+]1CCC(C[NH3+])([NH+](C)Cc2ccc(Cl)s2)C1,"[-0.254941, 0.061614, -0.043417, -0.267183, 0.192642, -0.07339, -0.419676, -0.020848, -0.267777, -0.094799, -0.010596, -0.131421, -0.182736, 0.057182, -0.058427, 0.0544, -0.164477, 0.148058, 0.148426, 0.158349, 0.339412, 0.135691, 0.137191, 0.161293, 0.148295, 0.139386, 0.16225, 0.415095, 0.406127, 0.372269, 0.322487, 0.180178, 0.165422, 0.144716, 0.155165, 0.136709, 0.159655, 0.158456, 0.178717, 0.150504]"
O=c1oc2c3c(c(CC)ccc3)ccc2c(NCC(=O)N(OC)C)c1,"[-0.713874, 0.625289, -0.26441, 0.229611, -0.035443, 0.027985, 0.065023, -0.116901, -0.320916, -0.146843, -0.088629, -0.1324, -0.154168, -0.106992, -0.116994, 0.304946, -0.287567, -0.130546, 0.491246, -0.568863, -0.005134, -0.2063, -0.159624, -0.272733, -0.476936, 0.084878, 0.084878, 0.103841, 0.103841, 0.103841, 0.111598, 0.112919, 0.111588, 0.114472, 0.131415, 0.310429, 0.143157, 0.143157, 0.109176, 0.109176, 0.109176, 0.133623, 0.133623, 0.133623, 0.172761]"
Cc1cc2c(c(=O)o1)C(c1cccs1)c1c(cc(C)oc1=O)O2,"[-0.438485, 0.411119, -0.386651, 0.324448, -0.249316, 0.592994, -0.634755, -0.261808, 0.03478, -0.008691, -0.171878, -0.114618, -0.189982, 0.051919, -0.249316, 0.324448, -0.386651, 0.411119, -0.438485, -0.261808, 0.592994, -0.634755, -0.170492, 0.155063, 0.155063, 0.155063, 0.194976, 0.107516, 0.135313, 0.129131, 0.161576, 0.194976, 0.155063, 0.155063, 0.155063]"
CCC(OC(=O)c1ccco1)n1nnc2ccccc12,"[-0.322335, -0.154653, 0.265705, -0.319767, 0.566303, -0.573384, 0.02368, -0.137983, -0.198921, 0.080771, -0.144032, 0.018486, -0.112436, -0.332288, 0.118809, -0.135545, -0.103924, -0.07511, -0.164221, 0.082909, 0.109901, 0.109901, 0.109901, 0.100449, 0.100449, 0.096372, 0.171083, 0.162325, 0.146274, 0.135508, 0.117378, 0.1195, 0.138893]"
CC(C)c1sc(Cl)nc1C(=O)NCCCn1ccnc1,"[-0.365867, 0.107739, -0.365867, -0.038118, 0.087494, 0.208694, -0.034268, -0.427045, 0.029029, 0.552098, -0.691748, -0.385248, 0.02575, -0.184829, -0.039478, 0.044569, -0.128965, -0.043216, -0.547968, 0.099787, 0.11562, 0.11562, 0.11562, 0.073678, 0.11562, 0.11562, 0.11562, 0.378257, 0.08536, 0.08536, 0.091321, 0.091321, 0.101578, 0.101578, 0.152329, 0.126375, 0.11658]"
O=c1c(N2CCOCC2)nc2ccccc2n1CC1CCCCO1,"[-0.586545, 0.417664, 0.218343, -0.092242, -0.072575, 0.052049, -0.363473, 0.052049, -0.072575, -0.472623, 0.15288, -0.171128, -0.106391, -0.100185, -0.176635, 0.097535, -0.082403, -0.110422, 0.194959, -0.206174, -0.109324, -0.168335, 0.078308, -0.355012, 0.090813, 0.090813, 0.072234, 0.072234, 0.072234, 0.072234, 0.090813, 0.090813, 0.119155, 0.110602, 0.11237, 0.113327, 0.107052, 0.107052, 0.050592, 0.09447, 0.09447, 0.074617, 0.074617, 0.07831, 0.07831, 0.05756, 0.05756]"
CS(=O)(=O)c1snc2c1S(=O)(=O)CCC2,"[-0.571372, 1.217859, -0.633464, -0.633464, -0.173913, 0.321915, -0.384749, 0.289594, -0.180929, 1.174407, -0.660447, -0.660447, -0.327273, -0.095942, -0.209915, 0.225267, 0.225267, 0.225267, 0.188557, 0.188557, 0.106086, 0.106086, 0.131527, 0.131527]"
c1cnc(NCC[NH+]2CCOCC2)c(C2=NCCN2)c1,"[-0.209227, 0.130708, -0.486431, 0.380816, -0.368487, 0.004529, -0.071128, 0.001898, -0.088867, 0.046175, -0.354667, 0.046175, -0.088867, -0.173175, 0.387107, -0.560372, 0.011461, 0.010459, -0.459074, -0.030824, 0.124627, 0.088773, 0.285268, 0.083191, 0.083191, 0.124116, 0.124116, 0.341074, 0.137402, 0.137402, 0.082497, 0.082497, 0.082497, 0.082497, 0.137402, 0.137402, 0.074441, 0.074441, 0.067075, 0.067075, 0.340825, 0.113988]"
Cc1oc(C)c2c(=O)cc(-c3cccs3)cc(O)c12,"[-0.412906, 0.287835, -0.197719, 0.299302, -0.414715, -0.202229, 0.489591, -0.634855, -0.319792, 0.182862, -0.013968, -0.168057, -0.121532, -0.20311, 0.053508, -0.356353, 0.373406, -0.489174, -0.167583, 0.1464, 0.140026, 0.137369, 0.149644, 0.139475, 0.143696, 0.121611, 0.13623, 0.132057, 0.162352, 0.146034, 0.460595]"
FC(F)(F)Cn1nc(C2CC2)nc1-c1cccn1C1CC1,"[-0.252638, 0.77988, -0.252638, -0.252638, -0.284392, 0.131323, -0.424161, 0.353649, -0.082918, -0.214613, -0.214613, -0.578779, 0.248849, -0.004033, -0.213595, -0.214597, -0.085053, 0.014982, 0.063873, -0.241088, -0.241088, 0.183224, 0.183224, 0.114354, 0.118688, 0.118688, 0.118688, 0.118688, 0.140818, 0.133842, 0.132163, 0.094071, 0.126961, 0.126961, 0.126961, 0.126961]"
CC12C[NH+]3CC(C)(C[NH+](C1)C3(C)Cc1ccccc1)C2O,"[-0.377792, 0.100421, -0.109287, -0.06811, -0.109287, 0.100421, -0.377792, -0.109287, -0.06811, -0.109287, 0.350428, -0.476904, -0.311098, 0.107537, -0.155581, -0.091289, -0.10261, -0.091289, -0.155581, 0.131512, -0.595069, 0.12855, 0.12855, 0.12855, 0.143244, 0.143244, 0.351575, 0.143244, 0.143244, 0.12855, 0.12855, 0.12855, 0.143244, 0.143244, 0.351575, 0.143244, 0.143244, 0.16995, 0.16995, 0.16995, 0.151658, 0.151658, 0.123388, 0.109762, 0.108745, 0.109762, 0.123388, 0.068951, 0.44049]"
O=c1c(=Cc2ccncc2)sc2n1CN(c1ccc(F)cc1)CN=2,"[-0.574884, 0.53139, -0.106771, -0.09117, 0.158387, -0.189611, 0.11428, -0.430709, 0.116592, -0.187438, -0.002951, 0.302676, -0.180439, 0.093514, -0.267574, 0.157548, -0.150387, -0.221547, 0.282546, -0.175944, -0.216764, -0.166426, 0.132576, -0.493605, 0.161354, 0.140249, 0.101214, 0.097688, 0.139851, 0.087625, 0.106582, 0.129913, 0.150425, 0.148004, 0.133096, 0.093683, 0.077026]"
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1,"[-0.388545, 0.238764, -0.388545, -0.237248, 0.124285, -0.242936, 0.186095, -0.387253, -0.079704, -0.172184, 0.462218, -0.642302, 0.121247, -0.212615, -0.16779, 0.005393, -0.362609, 0.598128, -0.585894, -0.303314, 0.138685, -0.384647, -0.384647, -0.238137, 0.10583, 0.10583, 0.10583, 0.10583, 0.10583, 0.10583, 0.085645, 0.085645, 0.064952, 0.102641, 0.102641, 0.112183, 0.112183, 0.112183, 0.085047, 0.085047, 0.110906, 0.110906, 0.10695, 0.10695, 0.124995, 0.124995, 0.124995, 0.123441, 0.123441, 0.123441, 0.123441, 0.123441, 0.123441, 0.084528, 0.084528]"
Nc1nc2nnnn2c2c1C1(CCCC1)Cc1ccccc1-2,"[-0.590941, 0.471551, -0.569152, 0.4376, -0.465773, -0.110183, -0.159681, 0.023536, 0.161157, -0.170754, 0.150352, -0.187694, -0.122962, -0.122962, -0.187694, -0.236804, 0.098982, -0.155137, -0.070808, -0.101589, -0.109527, -0.026418, 0.370444, 0.370444, 0.0847, 0.0847, 0.075016, 0.075016, 0.075016, 0.075016, 0.0847, 0.0847, 0.107836, 0.107836, 0.121626, 0.112598, 0.114104, 0.101153]"
NS(=O)(=O)c1ccsc1CN1CCOC1=O,"[-0.81909, 1.291941, -0.681641, -0.674674, -0.206178, -0.12077, -0.17812, 0.11704, 0.025831, -0.04472, -0.19833, -0.054053, 0.062309, -0.337409, 0.678867, -0.672891, 0.418859, 0.418859, 0.150793, 0.182217, 0.12526, 0.12526, 0.099688, 0.099688, 0.095632, 0.095632]"
Clc1ccc(C(=O)OC2CSSC2)cc1,"[-0.131645, 0.179371, -0.162704, -0.060158, -0.088262, 0.604548, -0.594915, -0.300445, 0.2442, -0.197622, -0.114714, -0.10852, -0.205876, -0.061822, -0.166267, 0.149081, 0.128475, 0.073286, 0.134108, 0.134108, 0.134108, 0.134108, 0.128475, 0.149081]"
Cc1cc(=O)c(O)c(CN2CCCCC2C)n1C(C)(C)CO,"[-0.412163, 0.29276, -0.386292, 0.380478, -0.689078, 0.08757, -0.47501, 0.073282, -0.074919, -0.226219, -0.02647, -0.160269, -0.118219, -0.185948, 0.154903, -0.390764, -0.160705, 0.284303, -0.418857, -0.418857, 0.044351, -0.585344, 0.142333, 0.142333, 0.142333, 0.157296, 0.407787, 0.075357, 0.075357, 0.061268, 0.061268, 0.076248, 0.076248, 0.065811, 0.065811, 0.079264, 0.079264, 0.040275, 0.112565, 0.112565, 0.112565, 0.126408, 0.126408, 0.126408, 0.126408, 0.126408, 0.126408, 0.07247, 0.07247, 0.422134]"
CC(C)(C)OC(=O)NCc1cnc(Br)s1,"[-0.428803, 0.455282, -0.435827, -0.434264, -0.386168, 0.759743, -0.684906, -0.490793, 0.019464, -0.010564, 0.001882, -0.399999, 0.157428, -0.033693, 0.090804, 0.12365, 0.126674, 0.123831, 0.130535, 0.120693, 0.125321, 0.125638, 0.130831, 0.120556, 0.35838, 0.095048, 0.093342, 0.145916]"
Cn1ccsc1=NC(=O)c1nn(-c2ccccc2)c2c1CCC2,"[-0.222169, 0.03946, -0.039883, -0.235652, 0.060394, 0.314994, -0.625752, 0.578376, -0.620647, -0.006852, -0.395007, 0.128529, 0.1484, -0.174762, -0.077582, -0.10785, -0.077582, -0.174762, 0.094475, -0.049567, -0.137752, -0.101063, -0.178298, 0.130813, 0.130813, 0.130813, 0.162957, 0.194053, 0.121341, 0.116372, 0.107964, 0.116372, 0.121341, 0.084536, 0.084536, 0.078869, 0.078869, 0.100451, 0.100451]"
CCCN1c2ccc(N)cc2N(CCO)CC12CCCC2,"[-0.326002, -0.109188, -0.026547, -0.26517, 0.057046, -0.18521, -0.285001, 0.284944, -0.739345, -0.350767, 0.113775, -0.144579, -0.09207, 0.097999, -0.607625, -0.116114, 0.209327, -0.206282, -0.11637, -0.11637, -0.206282, 0.102144, 0.102144, 0.102144, 0.072332, 0.072332, 0.067124, 0.067124, 0.114306, 0.12474, 0.345533, 0.345533, 0.130632, 0.095621, 0.095621, 0.065141, 0.065141, 0.369683, 0.085457, 0.085457, 0.085205, 0.085205, 0.070201, 0.070201, 0.070201, 0.070201, 0.085205, 0.085205]"
c1ccc2nn(CCCn3nc4ccccc4n3)nc2c1,"[-0.090728, -0.090728, -0.154553, 0.133786, -0.404245, 0.339122, -0.074173, -0.153039, -0.074173, 0.339122, -0.404245, 0.133786, -0.154553, -0.090728, -0.090728, -0.154553, 0.133786, -0.404245, -0.404245, 0.133786, -0.154553, 0.11603, 0.11603, 0.131455, 0.124601, 0.124601, 0.098878, 0.098878, 0.124601, 0.124601, 0.131455, 0.11603, 0.11603, 0.131455, 0.131455]"
CCOC(=O)C1=C(CSc2nncc3ccccc23)NC(=O)NC1,"[-0.363841, 0.123829, -0.281326, 0.592729, -0.626132, -0.25576, 0.302522, -0.227291, -0.046253, 0.158285, -0.267968, -0.290806, 0.039829, 0.064613, -0.12447, -0.068835, -0.065321, -0.118883, 0.013153, -0.440973, 0.715283, -0.758837, -0.439251, 0.052757, 0.117721, 0.117721, 0.117721, 0.068531, 0.068531, 0.136243, 0.136243, 0.125078, 0.12918, 0.124384, 0.125895, 0.123948, 0.383951, 0.389477, 0.074162, 0.074162]"
CCn1ncc(-c2ccno2)c1C(=O)Nc1cc(F)ccc1F,"[-0.3514, -0.002035, 0.189929, -0.360185, -0.015853, -0.099653, 0.217518, -0.271089, 0.063099, -0.28479, -0.07858, -0.059513, 0.539823, -0.582378, -0.387143, 0.15187, -0.293062, 0.293868, -0.164011, -0.213698, -0.184863, 0.189042, -0.141975, 0.120181, 0.120181, 0.120181, 0.095154, 0.095154, 0.155893, 0.193821, 0.166816, 0.298889, 0.166116, 0.157166, 0.155528]"
CCC(CC)(C(=O)[O-])c1ccc(OC)c(OC)c1,"[-0.325319, -0.105976, -0.033399, -0.105976, -0.325319, 0.684184, -0.841062, -0.822653, 0.07537, -0.130804, -0.220647, 0.147465, -0.217832, -0.130451, 0.144343, -0.288658, -0.124184, -0.253915, 0.100053, 0.100053, 0.100053, 0.071429, 0.071429, 0.071429, 0.071429, 0.100053, 0.100053, 0.100053, 0.113397, 0.130221, 0.102122, 0.102122, 0.102122, 0.102122, 0.102122, 0.102122, 0.13245]"
O=C1NC2=C(NC13CC[NH2+]CC3)C(Br)N=C2,"[-0.630487, 0.512041, -0.36999, 0.013615, 0.112857, -0.366078, 0.163653, -0.232534, 0.007314, -0.196163, 0.007314, -0.232534, 0.145744, -0.158298, -0.575291, 0.100343, 0.39678, 0.34601, 0.124207, 0.124207, 0.101101, 0.101101, 0.375329, 0.375329, 0.101101, 0.101101, 0.124207, 0.124207, 0.158332, 0.145479]"
Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1C(C)C,"[-0.379716, 0.09329, 0.093937, -0.36581, -0.0446, -0.176964, 0.485932, -0.609006, -0.233289, -0.16072, 0.645814, -0.70034, -0.70822, 0.603971, -0.655389, -0.138075, -0.190846, 0.295974, -0.602052, 0.358341, -0.131631, 0.250395, -0.397589, -0.396694, 0.135148, 0.135148, 0.135148, 0.131863, 0.131863, 0.131863, 0.142459, 0.142459, 0.397044, 0.397044, 0.125543, 0.125543, 0.125543, 0.065901, 0.123453, 0.123453, 0.123453, 0.123453, 0.123453, 0.123453]"
[O-][N+](=O)c1oc(C(=O)NNC(=O)[C@H]([NH3+])c2ccccc2)cc1,"[-0.409363, 0.56289, -0.410471, 0.177212, -0.163878, 0.125251, 0.471858, -0.593856, -0.23664, -0.246414, 0.487897, -0.571074, 0.034793, -0.445175, 0.030733, -0.135839, -0.092051, -0.092332, -0.08809, -0.150664, -0.158286, -0.148649, 0.350222, 0.340581, 0.154403, 0.388203, 0.403523, 0.40618, 0.127445, 0.11361, 0.112643, 0.11488, 0.125951, 0.203136, 0.21137]"
O=C1n2c3c(c4c(O)cccc24)c2c(cc3CC1)C[NH2+]CC2,"[-0.605471, 0.587029, -0.16668, 0.071029, -0.040097, -0.146549, 0.312155, -0.490338, -0.277554, -0.047959, -0.231107, 0.170188, 0.028764, 0.002259, -0.198964, 0.032859, -0.128916, -0.272797, -0.032393, -0.191545, -0.001606, -0.191485, 0.453647, 0.141106, 0.109493, 0.121701, 0.123809, 0.097293, 0.104147, 0.130636, 0.141174, 0.111971, 0.11554, 0.384623, 0.361315, 0.104168, 0.103453, 0.10029, 0.114813]"
CCN1C(=O)N2CN(c3ccccc3)CN3C(=O)N(CC)C1C23,"[-0.365786, 0.05167, -0.284329, 0.614005, -0.601981, -0.316915, 0.091746, -0.216881, 0.188944, -0.207146, -0.078801, -0.144767, -0.079972, -0.214112, 0.088438, -0.339472, 0.609811, -0.613257, -0.237915, 0.047776, -0.355775, 0.122554, 0.133945, 0.115517, 0.115517, 0.115517, 0.082826, 0.082826, 0.092521, 0.092521, 0.125157, 0.107988, 0.105855, 0.107988, 0.125157, 0.092521, 0.092521, 0.082826, 0.082826, 0.115517, 0.115517, 0.115517, 0.059742, 0.081843]"
NC(=O)c1cc(Br)sc1Br,"[-0.673948, 0.639721, -0.706697, -0.097353, -0.159577, 0.011361, -0.031444, 0.118179, -0.009592, 0.01086, 0.370816, 0.370816, 0.156856]"
COC1CCCC1n1c(N)cc2ccccc2c1=O,"[-0.130084, -0.303804, 0.159228, -0.192746, -0.104473, -0.183653, 0.087401, -0.20867, 0.407701, -0.697676, -0.41617, 0.137604, -0.166851, -0.073408, -0.12921, -0.088354, -0.137026, 0.497004, -0.636669, 0.094017, 0.094017, 0.094017, 0.050149, 0.083527, 0.083527, 0.071046, 0.071046, 0.086947, 0.086947, 0.082935, 0.35067, 0.35067, 0.149856, 0.115967, 0.108632, 0.105296, 0.100589]"
CCn1nc(S(N)(=O)=O)sc1=NC(C)=O,"[-0.351213, 0.00776, 0.090565, -0.206775, -0.070911, 1.260517, -0.798228, -0.621721, -0.621721, 0.046689, 0.279322, -0.519063, 0.723059, -0.501632, -0.625251, 0.12, 0.12, 0.12, 0.103457, 0.103457, 0.4185, 0.4185, 0.16823, 0.16823, 0.16823]"
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,"[-0.623643, 0.608539, -0.321578, 0.198506, -0.152685, -0.02639, -0.244423, 0.210231, -0.323376, 0.712066, -0.620935, -0.512661, -0.269565, 0.118042, -0.369535, 0.175682, -0.289445, 0.717022, -0.620935, -0.512661, -0.19771, -0.186995, 0.14231, -0.382132, -0.225691, 0.079242, 0.112477, 0.152125, 0.152125, 0.087877, 0.168262, 0.168262, 0.168262, 0.115261, 0.120866, 0.120866, 0.120866, 0.060113, 0.168262, 0.168262, 0.168262, 0.106222, 0.106222, 0.093179, 0.116212, 0.116212, 0.116212, 0.106158, 0.106158]"
CC(C(=O)[O-])c1nc2c(n1C(C)(C)CO)CCC([NH3+])C2,"[-0.340576, -0.140514, 0.705547, -0.82633, -0.808754, 0.293391, -0.634949, 0.120798, 0.042586, -0.123387, 0.279738, -0.413868, -0.413868, 0.039993, -0.590212, -0.172133, -0.186168, 0.205603, -0.494644, -0.232569, 0.113027, 0.113027, 0.113027, 0.116393, 0.129569, 0.129569, 0.129569, 0.129569, 0.129569, 0.129569, 0.073717, 0.073717, 0.414271, 0.094763, 0.094763, 0.098667, 0.098667, 0.076798, 0.405149, 0.405149, 0.405149, 0.10831, 0.10831]"
CCC(C)CS(=O)(=O)NC(C)c1nnc2ccccn12,"[-0.324316, -0.105673, 0.109943, -0.377238, -0.377054, 1.279154, -0.662527, -0.662527, -0.588869, 0.176494, -0.391287, 0.214934, -0.328522, -0.441497, 0.300475, -0.185453, -0.044802, -0.152575, 0.027693, -0.03623, 0.101585, 0.101585, 0.101585, 0.075101, 0.075101, 0.055062, 0.111394, 0.111394, 0.111394, 0.16747, 0.16747, 0.366668, 0.090748, 0.124484, 0.124484, 0.124484, 0.158525, 0.133498, 0.147928, 0.119916]"
Cc1oc(C(=O)[O-])cc1CS(=O)(=O)c1cccs1,"[-0.413683, 0.264496, -0.200545, 0.040661, 0.659304, -0.816092, -0.817775, -0.229501, -0.023427, -0.335268, 1.143406, -0.654582, -0.654582, -0.238051, -0.075654, -0.111761, -0.1526, 0.154101, 0.144836, 0.144836, 0.144836, 0.168832, 0.185989, 0.185989, 0.153348, 0.147085, 0.185804]"
Nc1cc2ccccc2c(=O)n1CCc1cccs1,"[-0.689749, 0.404346, -0.423843, 0.139257, -0.168373, -0.070333, -0.136515, -0.08868, -0.133696, 0.484711, -0.667003, -0.155385, -0.028194, -0.180421, 0.042027, -0.189253, -0.122623, -0.204858, 0.030596, 0.373067, 0.373067, 0.150196, 0.115892, 0.108121, 0.10881, 0.102307, 0.098837, 0.098837, 0.103198, 0.103198, 0.134423, 0.128865, 0.159168]"
Cc1cncc2cccc(NCCC[NH+]3CCOCC3)c12,"[-0.37783, 0.101319, -0.007463, -0.435473, 0.066995, 0.036217, -0.198208, -0.067393, -0.23686, 0.206467, -0.384231, 0.033475, -0.182476, -0.038904, 1.2e-05, -0.082048, 0.043911, -0.326799, 0.043911, -0.082048, -0.051707, 0.126934, 0.126934, 0.126934, 0.091022, 0.092511, 0.112893, 0.112578, 0.116479, 0.288588, 0.068212, 0.068212, 0.102819, 0.102819, 0.115057, 0.115057, 0.337533, 0.127057, 0.127057, 0.081581, 0.081581, 0.081581, 0.081581, 0.127057, 0.127057]"
COc1ccc(Cl)cc1CCN(C)C(=O)CO,"[-0.134435, -0.217453, 0.198104, -0.217938, -0.147395, 0.130907, -0.164888, -0.209217, 0.030692, -0.184926, -0.023158, -0.116857, -0.230075, 0.489399, -0.647409, -0.006847, -0.595817, 0.106676, 0.106676, 0.106676, 0.134789, 0.134065, 0.132565, 0.095046, 0.095046, 0.087734, 0.087734, 0.120663, 0.120663, 0.120663, 0.097339, 0.097339, 0.403641]"
Cc1c(-n2cnnc2)cc(C(=O)[O-])cc1-n1cnnc1,"[-0.392366, 0.04578, 0.115956, -0.01003, 0.111434, -0.357881, -0.357881, 0.111434, -0.173001, -0.026099, 0.691852, -0.808862, -0.809559, -0.173001, 0.115956, -0.01003, 0.111434, -0.357881, -0.357881, 0.111434, 0.143223, 0.143223, 0.143223, 0.177405, 0.177405, 0.139951, 0.139951, 0.177405, 0.177405]"
Clc1ccc(-c2c(-n3cncn3)cnc3ncnn23)cc1,"[-0.135023, 0.165578, -0.143432, -0.10216, -0.000363, 0.123776, 0.013957, 0.140713, 0.134916, -0.47824, 0.180241, -0.341397, 0.11038, -0.397989, 0.42921, -0.556937, 0.21697, -0.361457, 0.0976, -0.10216, -0.143432, 0.147479, 0.143559, 0.124782, 0.158356, 0.121764, 0.162275, 0.143559, 0.147479]"
OCC(O)C1[NH2+]CCc2ccc(OC(F)F)c(O)c21,"[-0.623221, 0.044033, 0.143243, -0.59479, 0.066863, -0.235, 0.008039, -0.197578, 0.077318, -0.161923, -0.17633, 0.118819, -0.336171, 0.587049, -0.240397, -0.234815, 0.190537, -0.451214, -0.123074, 0.428291, 0.095319, 0.063557, 0.063496, 0.397869, 0.109585, 0.368286, 0.367529, 0.110226, 0.109401, 0.121696, 0.104574, 0.119604, 0.146289, 0.093808, 0.439082]"
Cn1nc(C2CC2)c2c1CCc1c-2n[nH]c1C(=O)[O-],"[-0.250435, 0.18004, -0.496163, 0.161579, -0.044116, -0.223153, -0.223153, -0.181948, 0.104512, -0.162961, -0.109674, -0.04986, 0.137826, -0.389702, -0.111294, -0.041115, 0.678001, -0.794372, -0.824333, 0.12812, 0.12812, 0.12812, 0.082491, 0.113743, 0.113743, 0.113743, 0.113743, 0.100242, 0.100242, 0.086628, 0.086628, 0.344752]"
Clc1c2c(sc1C[C@H](C([O-])=O)C[C@@H]([NH3+])C([O-])=O)cccc2,"[-0.04456, 0.006306, 0.000671, 0.021837, -0.005928, -0.000927, -0.166912, -0.0961, 0.691601, -0.821101, -0.837205, -0.193362, 0.050829, -0.434992, 0.678173, -0.78614, -0.794958, -0.135947, -0.098521, -0.097944, -0.131548, 0.108771, 0.103851, 0.092864, 0.089485, 0.096099, 0.09279, 0.366071, 0.393654, 0.395859, 0.126746, 0.112056, 0.110631, 0.107851]"
Fc1ccc2oc(Br)c(CC3CC3)c2c1,"[-0.171779, 0.282675, -0.229624, -0.158245, 0.188646, -0.212462, 0.141579, -0.045683, -0.05246, -0.145359, 0.003773, -0.244286, -0.244286, -0.0069, -0.261735, 0.149876, 0.149448, 0.0943, 0.0943, 0.077823, 0.108877, 0.108877, 0.108877, 0.108877, 0.154892]"
COc1ccccc1-c1nc2cccc(Cl)n2c1N,"[-0.114395, -0.295497, 0.221533, -0.212392, -0.075894, -0.112696, -0.116916, -0.040763, 0.05393, -0.552585, 0.301356, -0.207612, -0.051923, -0.240027, 0.228245, -0.087273, -0.107641, 0.239018, -0.711765, 0.094432, 0.094432, 0.094432, 0.137229, 0.112175, 0.108423, 0.116171, 0.147592, 0.122744, 0.15946, 0.348104, 0.348104]"
CC[NH+](CC)CC([NH3+])(CC)c1cccc(OC)c1,"[-0.362787, 0.013888, -0.010864, 0.013888, -0.362787, -0.162216, 0.237502, -0.48214, -0.191932, -0.324041, 0.01387, -0.190008, -0.047342, -0.235702, 0.27422, -0.241673, -0.129186, -0.250774, 0.127116, 0.127116, 0.127116, 0.106814, 0.106814, 0.30917, 0.106814, 0.106814, 0.127116, 0.127116, 0.127116, 0.150305, 0.150305, 0.400558, 0.400558, 0.400558, 0.122953, 0.122953, 0.113732, 0.113732, 0.113732, 0.137474, 0.116192, 0.131264, 0.106916, 0.106916, 0.106916, 0.143902]"
CC1=C(C(N)=O)C(c2cccs2)N(C)C(=O)N1C,"[-0.399311, 0.237933, -0.297045, 0.652745, -0.690983, -0.719807, 0.111392, -0.03652, -0.165668, -0.118442, -0.190549, 0.050869, -0.193625, -0.205356, 0.580408, -0.681604, -0.144925, -0.210255, 0.14032, 0.14032, 0.14032, 0.385962, 0.385962, 0.099158, 0.133779, 0.130354, 0.163671, 0.115135, 0.115135, 0.115135, 0.118498, 0.118498, 0.118498]"
O=C1C2=C3[C@@](O)(C1)CC[C@H]1[C@@]4(C)[C@@]3(C(=O)[C@H]3[C@H](C)C[N@H+]([C@@H]4C3)C1)CC2,"[-0.578155, 0.504852, -0.061615, -0.006131, 0.338749, -0.644722, -0.366949, -0.223466, -0.156691, -0.04074, 0.082837, -0.395569, -0.037957, 0.429854, -0.461646, -0.127727, 0.050979, -0.357917, -0.092603, 0.016888, 0.070354, -0.218465, -0.072445, -0.162531, -0.135331, 0.369606, 0.146171, 0.145779, 0.103044, 0.097472, 0.074842, 0.099277, 0.082405, 0.116766, 0.130695, 0.126218, 0.123967, 0.064035, 0.117783, 0.117653, 0.11747, 0.124611, 0.120905, 0.343746, 0.118929, 0.120242, 0.123609, 0.121179, 0.115204, 0.108412, 0.109601, 0.09994, 0.106588]"
Nc1cc(Cl)ncc1I,"[-0.615665, 0.352921, -0.337283, 0.325736, -0.148429, -0.501071, 0.108, -0.14476, -0.072943, 0.370312, 0.370312, 0.181775, 0.111097]"
Cc1nc(-c2c(C)ccc(O)c2N)c2ccccc2n1,"[-0.445206, 0.501404, -0.51001, 0.293493, -0.179053, 0.110855, -0.364049, -0.186998, -0.235956, 0.210027, -0.556458, 0.153649, -0.67596, -0.071557, -0.095559, -0.090968, -0.054246, -0.174809, 0.249691, -0.527389, 0.144749, 0.144749, 0.144749, 0.115462, 0.115462, 0.115462, 0.110558, 0.135946, 0.473854, 0.335694, 0.335694, 0.114086, 0.116944, 0.120865, 0.124823]"
Cn1c(CNC(=O)NC2CCC([NH+](C)C)C2)cc(Cl)c1Cl,"[-0.220283, 0.004385, 0.098903, -0.012335, -0.487198, 0.684425, -0.715764, -0.502783, 0.195729, -0.174376, -0.180615, 0.125676, 0.040639, -0.24538, -0.24538, -0.251286, -0.325854, 0.007052, -0.104343, 0.061282, -0.084613, 0.12038, 0.12038, 0.12038, 0.094306, 0.094306, 0.343018, 0.354016, 0.058457, 0.086998, 0.086998, 0.09316, 0.09316, 0.099676, 0.333176, 0.142677, 0.142677, 0.142677, 0.142677, 0.142677, 0.142677, 0.107373, 0.107373, 0.162896]"
COC1C=CC(CNC(=O)c2ccc(-n3cccn3)nn2)(OC)O1,"[-0.121012, -0.336279, 0.365336, -0.174535, -0.208008, 0.428186, -0.103628, -0.369252, 0.529716, -0.650345, 0.077058, -0.063945, -0.140928, 0.286395, 0.122458, -0.052937, -0.219479, 0.049582, -0.401559, -0.285148, -0.221047, -0.338093, -0.116937, -0.412223, 0.097604, 0.097604, 0.097604, 0.04638, 0.158101, 0.159465, 0.11345, 0.11345, 0.359743, 0.163742, 0.178265, 0.169592, 0.163483, 0.142901, 0.098414, 0.098414, 0.098414]"
S([C@@H]1N(C(=O)N[C@@H](c2ccccc2)C)C(=O)C1)Cc1cnccc1,"[-0.177679, 0.130972, -0.305543, 0.68563, -0.674197, -0.465147, 0.189257, 0.038418, -0.149891, -0.09575, -0.110442, -0.09575, -0.149891, -0.380585, 0.591538, -0.532246, -0.334637, -0.182931, 0.065638, 0.047258, -0.420839, 0.093983, -0.133047, -0.097259, 0.109864, 0.318209, 0.064379, 0.113561, 0.10663, 0.10691, 0.10663, 0.113561, 0.122214, 0.122214, 0.122214, 0.160473, 0.160473, 0.140531, 0.140531, 0.101833, 0.091593, 0.12914, 0.132175]"
C[NH+]1CCc2c(c(C3(c4ccccc4)CC3)nn2CCC(=O)[O-])C1,"[-0.244259, 0.035757, -0.030085, -0.201715, 0.086825, -0.148459, 0.119798, 0.066271, 0.064252, -0.146816, -0.093197, -0.113231, -0.088662, -0.142896, -0.243288, -0.235238, -0.455227, 0.127421, -0.026298, -0.309366, 0.754688, -0.813945, -0.862258, -0.033592, 0.144082, 0.141659, 0.147934, 0.338301, 0.121469, 0.129011, 0.129844, 0.119739, 0.107271, 0.105249, 0.105345, 0.103308, 0.109659, 0.119633, 0.122069, 0.12348, 0.109439, 0.09327, 0.09597, 0.121283, 0.122662, 0.095288, 0.127554]"
CC1(C)OC(C(=O)N2CCCC2)C(C(=O)N2CCCC2)O1,"[-0.469842, 0.551137, -0.469842, -0.362571, 0.049493, 0.461144, -0.685067, -0.115934, -0.015654, -0.13218, -0.13218, -0.015654, 0.049493, 0.461144, -0.685067, -0.115934, -0.015654, -0.13218, -0.13218, -0.015654, -0.362571, 0.139941, 0.139941, 0.139941, 0.139941, 0.139941, 0.139941, 0.103879, 0.074358, 0.074358, 0.080436, 0.080436, 0.080436, 0.080436, 0.074358, 0.074358, 0.103879, 0.074358, 0.074358, 0.080436, 0.080436, 0.080436, 0.080436, 0.074358, 0.074358]"
Cc1cc(CC([NH3+])c2ccccc2)n2ncnc2c1,"[-0.376732, 0.217749, -0.26852, 0.19312, -0.257405, 0.172288, -0.457772, 0.014685, -0.138592, -0.084581, -0.097568, -0.08958, -0.14176, 0.108749, -0.391468, 0.198322, -0.587241, 0.311431, -0.27588, 0.12932, 0.12932, 0.12932, 0.153503, 0.130597, 0.130597, 0.09985, 0.396206, 0.396206, 0.396206, 0.115627, 0.108696, 0.107583, 0.108696, 0.115627, 0.14588, 0.157522]"
CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n(N)c1C,"[-0.48275, 0.568512, -0.576122, -0.186777, -0.110585, 0.06976, -0.40289, 0.57481, -0.67884, -0.049497, -0.118733, -0.091379, -0.095976, -0.091379, -0.118733, 0.414676, -0.657296, 0.073233, -0.607273, 0.249871, -0.428166, 0.160063, 0.160063, 0.160063, 0.1608, 0.366997, 0.119178, 0.113724, 0.111251, 0.113724, 0.119178, 0.348072, 0.348072, 0.154783, 0.154783, 0.154783]"
OC1(c2ccc3c(c2)OCCO3)CN=C2CCCCN12,"[-0.64939, 0.393643, -0.017897, -0.135016, -0.188871, 0.141247, 0.146474, -0.219238, -0.271788, 0.018525, 0.020664, -0.270945, -0.076142, -0.646017, 0.392173, -0.219737, -0.109381, -0.150277, -0.005802, -0.24928, 0.44693, 0.114592, 0.136765, 0.130868, 0.09444, 0.09444, 0.09444, 0.09444, 0.097611, 0.097611, 0.113215, 0.113215, 0.081531, 0.081531, 0.086433, 0.086433, 0.066282, 0.066282]"
O=C(c1nc(OC)ccc1)C(=O)c1nc(OC)ccc1,"[-0.434088, 0.333558, 0.14436, -0.475061, 0.431702, -0.248093, -0.126587, -0.227548, 0.005237, -0.170225, 0.333558, -0.434088, 0.14436, -0.475061, 0.431702, -0.248093, -0.126587, -0.227548, 0.005237, -0.170225, 0.111353, 0.111353, 0.111353, 0.159509, 0.134629, 0.138545, 0.111353, 0.111353, 0.111353, 0.159509, 0.134629, 0.138545]"
O=C(N)c1c2nc(C3=CC(C)(C)N(C(=O)C)C3(C)C)[nH]c2ccc1,"[-0.739061, 0.62634, -0.652675, -0.133973, 0.134799, -0.513187, 0.350441, -0.089389, -0.162568, 0.340505, -0.409123, -0.409123, -0.286127, 0.620155, -0.687005, -0.483907, 0.319543, -0.426874, -0.426874, -0.326897, 0.149672, -0.160554, -0.105728, -0.103584, 0.355976, 0.355976, 0.150885, 0.122732, 0.122732, 0.122732, 0.122732, 0.122732, 0.122732, 0.154176, 0.154176, 0.154176, 0.13142, 0.13142, 0.13142, 0.13142, 0.13142, 0.13142, 0.354899, 0.142231, 0.117295, 0.110487]"
[NH3+]CCn1ccnc1Cc1ccc(Cl)c(Br)c1,"[-0.435256, 0.025284, -0.065874, -0.013098, -0.130651, -0.040032, -0.574451, 0.294633, -0.265246, 0.125724, -0.124034, -0.132879, 0.097058, -0.117081, 0.054044, -0.108915, -0.185062, 0.397355, 0.397355, 0.397355, 0.109981, 0.109981, 0.109076, 0.109076, 0.155021, 0.125649, 0.136073, 0.136073, 0.120164, 0.141714, 0.150962]"
Clc1cccc(Cl)c1C(Nc1ncccn1)Nc1ncccn1,"[-0.116623, 0.142732, -0.16933, -0.049671, -0.16933, 0.142732, -0.116623, -0.119329, 0.289009, -0.478507, 0.54133, -0.485019, 0.169172, -0.24562, 0.169172, -0.485019, -0.478507, 0.54133, -0.485019, 0.169172, -0.24562, 0.169172, -0.485019, 0.135095, 0.121043, 0.135095, 0.05365, 0.334359, 0.101994, 0.136921, 0.101994, 0.334359, 0.101994, 0.136921, 0.101994]"
SP(=O)(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)C,"[-0.317571, 1.111691, -0.677372, -0.38647, 0.024912, 0.183775, -0.325883, 0.29877, -0.15221, 0.27746, -0.455908, 0.276159, -0.485038, 0.439187, -0.630807, -0.060675, -0.36932, 0.130296, -0.203901, -0.134216, -0.61247, 0.156408, 0.066765, 0.068122, 0.056252, 0.062961, 0.067679, 0.329764, 0.338041, 0.100952, 0.140489, 0.146046, 0.190177, 0.155936, 0.189998]"
Cc1ccc(-c2cn3c(C)c(N)ccc3[nH+]2)cc1C,"[-0.368769, 0.1091, -0.1563, -0.140706, 0.019907, 0.154084, -0.186754, 0.034085, 0.102109, -0.395122, 0.191806, -0.689573, -0.144286, -0.208086, 0.286035, -0.310953, -0.193514, 0.106302, -0.366495, 0.120263, 0.120263, 0.120263, 0.11241, 0.127968, 0.184036, 0.146188, 0.146188, 0.146188, 0.364474, 0.364474, 0.155594, 0.178468, 0.386264, 0.124536, 0.11985, 0.11985, 0.11985]"
Cc1cc(C)c2c(C(C)(C)O)c3c(nc2c1)CC[NH+](C)C3,"[-0.373757, 0.184947, -0.221364, 0.139982, -0.378366, -0.071456, 0.007611, 0.413223, -0.442298, -0.442298, -0.621503, -0.05081, 0.250249, -0.499791, 0.22071, -0.260926, -0.221769, -0.030735, 0.03549, -0.244771, -0.067, 0.122184, 0.122184, 0.122184, 0.121613, 0.123809, 0.123809, 0.123809, 0.127696, 0.127696, 0.127696, 0.127696, 0.127696, 0.127696, 0.439221, 0.120837, 0.123079, 0.123079, 0.117022, 0.117022, 0.341057, 0.143035, 0.143035, 0.143035, 0.119222, 0.119222]"
O=C1C2=CC(C)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.503279, 0.456886, -0.194118, -0.129597, 0.363655, -0.426084, -0.426084, -0.197644, -0.210343, 0.415334, -0.601352, 0.022759, -0.361412, -0.361412, 0.423929, -0.474803, 0.005528, -0.361445, -0.361445, 0.158519, 0.136135, 0.136135, 0.136135, 0.136135, 0.136135, 0.136135, 0.42981, 0.124987, 0.124987, 0.124987, 0.124987, 0.124987, 0.124987, 0.127644, 0.127644, 0.127644, 0.127644, 0.127644, 0.127644]"
[NH3+]CC(c1ccccc1)N1CCCCS1(=O)=O,"[-0.421821, -0.014889, 0.050486, 0.038934, -0.142052, -0.089428, -0.101487, -0.089428, -0.142052, -0.338103, -0.027081, -0.17366, -0.095024, -0.321245, 1.200372, -0.652396, -0.652396, 0.391271, 0.391271, 0.391271, 0.119168, 0.119168, 0.099266, 0.114372, 0.108944, 0.108681, 0.108944, 0.114372, 0.094003, 0.094003, 0.089546, 0.089546, 0.095421, 0.095421, 0.173301, 0.173301]"
COC1OC(COC(=O)c2ccccc2)CC1F,"[-0.122057, -0.336382, 0.276811, -0.377841, 0.197261, -0.005036, -0.270896, 0.607625, -0.613473, -0.078687, -0.090377, -0.095101, -0.070874, -0.095101, -0.090377, -0.282639, 0.18885, -0.220483, 0.09694, 0.09694, 0.09694, 0.056016, 0.055994, 0.090614, 0.090614, 0.11424, 0.117637, 0.115354, 0.117637, 0.11424, 0.124651, 0.124651, 0.066305]"
Cc1cccc(C2(CC(=O)[O-])CCCN(C)C2=O)c1,"[-0.374307, 0.167268, -0.178219, -0.084596, -0.166012, 0.075164, 0.027212, -0.32039, 0.736457, -0.872705, -0.781377, -0.178099, -0.139983, -0.017178, -0.124684, -0.214062, 0.480902, -0.657122, -0.209477, 0.116854, 0.118742, 0.118241, 0.108391, 0.105507, 0.104128, 0.127221, 0.108785, 0.089677, 0.088308, 0.081421, 0.073864, 0.085223, 0.057563, 0.113808, 0.107703, 0.110341, 0.11543]"
CC(COc1ccccc1)C(=O)Nc1nncn1Cc1ccccc1,"[-0.339747, -0.094378, 0.055935, -0.273072, 0.266963, -0.239787, -0.069041, -0.152352, -0.069041, -0.239787, 0.608232, -0.631473, -0.482305, 0.381569, -0.398838, -0.349487, 0.112251, -0.054616, -0.078294, 0.073367, -0.150956, -0.092039, -0.1031, -0.092039, -0.150956, 0.120971, 0.120971, 0.120971, 0.101012, 0.073756, 0.073756, 0.130492, 0.106917, 0.106063, 0.106917, 0.130492, 0.390623, 0.170469, 0.121006, 0.121006, 0.120477, 0.109062, 0.108495, 0.109062, 0.120477]"
C=CCn1c(=NC(=O)C2CC2)sc2cc(NC(C)=O)ccc12,"[-0.327714, -0.058399, -0.019203, -0.066854, 0.334214, -0.599018, 0.616502, -0.636325, -0.14941, -0.201181, -0.205621, 0.005642, -0.011138, -0.206874, 0.22707, -0.443444, 0.678805, -0.491394, -0.733794, -0.172481, -0.152273, 0.118591, 0.144017, 0.144017, 0.109625, 0.107648, 0.107648, 0.110493, 0.120355, 0.120355, 0.120355, 0.120355, 0.161349, 0.375903, 0.1603, 0.1603, 0.1603, 0.141603, 0.129676]"
CC(C)C(C)OC(=O)c1cnc(C2CCCO2)s1,"[-0.361629, 0.063163, -0.361629, 0.222596, -0.401385, -0.300235, 0.62457, -0.617869, -0.197121, 0.087819, -0.418229, 0.154612, 0.167242, -0.173655, -0.145872, 0.077139, -0.355478, 0.102119, 0.106909, 0.106909, 0.106909, 0.057471, 0.106909, 0.106909, 0.106909, 0.046728, 0.125775, 0.125775, 0.125775, 0.139233, 0.08166, 0.098171, 0.098171, 0.088886, 0.088886, 0.05793, 0.05793]"
Cc1noc(-c2ccccc2)c1NS(=O)(=O)CC1CCCO1,"[-0.383561, 0.226605, -0.361266, -0.063543, 0.1107, 0.028269, -0.127321, -0.093694, -0.090478, -0.093694, -0.127321, 0.024016, -0.521279, 1.273504, -0.64332, -0.64332, -0.419054, 0.234577, -0.183355, -0.152502, 0.078765, -0.378085, 0.145648, 0.145648, 0.145648, 0.12511, 0.114628, 0.11101, 0.114628, 0.12511, 0.361473, 0.187212, 0.187212, 0.054159, 0.100019, 0.100019, 0.085777, 0.085777, 0.058141, 0.058141]"
O=C1C(OC)=C[C@@]23c4c(cc(OC)c(O)c4)C[C@@H]([N@@H+](C)CC2)C3=C1,"[-0.544096, 0.423514, 0.111297, -0.23353, -0.127736, -0.199545, 0.085952, -0.009157, 0.051852, -0.269971, 0.134196, -0.211498, -0.126781, 0.223461, -0.53662, -0.261789, -0.216858, 0.069065, 0.012251, -0.249291, -0.036113, -0.198762, 0.07947, -0.271329, 0.10317, 0.10566, 0.092147, 0.152985, 0.139212, 0.102715, 0.103778, 0.113744, 0.444821, 0.145288, 0.123928, 0.119751, 0.12322, 0.343298, 0.145362, 0.154657, 0.147761, 0.10937, 0.133568, 0.114119, 0.125621, 0.157843]"
CC[NH+](CC)CCC(N(C)C(C)=O)n1nnc2ccccc12,"[-0.357346, 0.010905, -0.021522, 0.010618, -0.364036, -0.046013, -0.247531, 0.185402, -0.174563, -0.234531, 0.616107, -0.481364, -0.676501, 0.0273, -0.1368, -0.331519, 0.126331, -0.138025, -0.099738, -0.071139, -0.170616, 0.084207, 0.126311, 0.126311, 0.126311, 0.110963, 0.110963, 0.314629, 0.110963, 0.110963, 0.126311, 0.126311, 0.126311, 0.125576, 0.125576, 0.12184, 0.12184, 0.105091, 0.125215, 0.125215, 0.125215, 0.162439, 0.162439, 0.162439, 0.136564, 0.118435, 0.117826, 0.138319]"
C[NH+]1CCc2ncc(Br)c(C#N)c2C1,"[-0.244775, 0.045905, -0.033301, -0.228027, 0.230597, -0.362715, 0.064812, 0.037178, -0.053056, 0.002919, 0.30657, -0.433154, 0.011592, -0.088287, 0.147614, 0.147614, 0.147614, 0.342952, 0.125835, 0.125835, 0.132906, 0.132906, 0.132851, 0.153808, 0.153808]"
C[NH2+]C1CN(c2nc(N)[nH+]c3c4c(oc23)CCC4)C1,"[-0.207687, -0.169067, 0.116577, -0.099917, -0.088528, 0.319669, -0.587532, 0.625952, -0.669031, -0.352636, 0.16544, -0.123191, 0.241055, -0.146688, -0.036851, -0.206737, -0.103766, -0.122538, -0.099917, 0.138364, 0.138364, 0.138364, 0.368379, 0.368379, 0.12109, 0.121761, 0.121761, 0.407506, 0.407506, 0.393335, 0.114467, 0.114467, 0.083289, 0.083289, 0.090774, 0.090774, 0.121761, 0.121761]"
S1(=O)(=O)c2c(ccc(C(=O)N=C(N)N)c2)C(C)(C)CC1(C)C,"[1.082729, -0.66355, -0.668483, -0.152068, 0.074884, -0.123062, -0.057456, -0.038884, 0.588582, -0.665556, -0.742627, 0.708208, -0.726035, -0.699685, -0.079592, 0.190888, -0.387865, -0.389475, -0.242225, 0.097759, -0.386258, -0.376429, 0.132685, 0.109278, 0.388686, 0.404993, 0.411693, 0.364507, 0.111988, 0.116855, 0.125717, 0.117927, 0.117291, 0.121665, 0.115479, 0.118988, 0.098003, 0.122103, 0.130373, 0.148066, 0.124365, 0.127572, 0.147966]"
O(/C(=N\[H])c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1)C,"[-0.241632, 0.466044, -0.791605, 0.375282, 0.218261, -0.395692, 0.115824, 0.200176, -0.361444, 0.120576, 0.051113, -0.624906, 0.120576, -0.593936, 0.138462, -0.588684, 0.148679, -0.499417, -0.129424, 0.09077, 0.072445, 0.074606, 0.074606, 0.439721, 0.072445, 0.444365, 0.079025, 0.409489, 0.161624, 0.11755, 0.11755, 0.11755]"
O=c1ccccn1-c1nc(Br)c(Br)s1,"[-0.591017, 0.51167, -0.266453, 0.02089, -0.175797, 0.062066, -0.099034, 0.282052, -0.417544, 0.170873, -0.069, -0.102306, -0.005866, 0.110141, 0.158126, 0.133049, 0.145238, 0.132914]"
Cc1sc(-c2ccc3c(c2)OCCO3)cc1C[NH3+],"[-0.362232, 0.047691, -0.002134, 0.000338, 0.063338, -0.145581, -0.190746, 0.145478, 0.151166, -0.240714, -0.270371, 0.018439, 0.020739, -0.26836, -0.230943, -0.033366, 0.023055, -0.438831, 0.131606, 0.131606, 0.131606, 0.115554, 0.138141, 0.136122, 0.094465, 0.094465, 0.094465, 0.094465, 0.144962, 0.110748, 0.110748, 0.394693, 0.394693, 0.394693]"
Cc1c2c(nn1Cc1ccccc1)NC(=O)CC21CC(C(=O)[O-])C1,"[-0.388499, 0.15981, -0.2311, 0.297987, -0.526983, 0.109428, -0.092189, 0.078647, -0.152454, -0.093053, -0.109494, -0.093053, -0.152454, -0.408486, 0.637605, -0.703505, -0.32938, 0.187891, -0.209827, -0.113485, 0.720575, -0.842631, -0.843386, -0.209827, 0.139115, 0.139115, 0.139115, 0.108943, 0.108943, 0.108816, 0.107942, 0.107472, 0.107942, 0.108816, 0.387455, 0.139752, 0.139752, 0.092251, 0.092251, 0.095678, 0.092251, 0.092251]"
O=c1ccc(=O)n(Cc2ccc(Cn3[nH]c(=O)ccc3=O)cc2)[nH]1,"[-0.702538, 0.552719, -0.156711, -0.151843, 0.473813, -0.644548, 0.010589, -0.105199, 0.071806, -0.136462, -0.136462, 0.071806, -0.105199, 0.010589, -0.288268, 0.552719, -0.702538, -0.156711, -0.151843, 0.473813, -0.644548, -0.136462, -0.136462, -0.288268, 0.177148, 0.176341, 0.126634, 0.126634, 0.120392, 0.120392, 0.126634, 0.126634, 0.365565, 0.177148, 0.176341, 0.120392, 0.120392, 0.365565]"
O=C([O-])c1ccc(Cn2nc(-c3cccs3)c(=O)[nH]c2=O)o1,"[-0.825019, 0.662659, -0.791251, 0.056592, -0.1932, -0.241709, 0.202475, -0.120132, -0.002863, -0.193883, 0.04296, -0.044123, -0.139727, -0.115685, -0.175953, 0.078736, 0.54888, -0.576027, -0.441082, 0.629967, -0.635129, -0.176208, 0.157805, 0.167272, 0.136938, 0.136938, 0.133567, 0.138946, 0.168, 0.410256]"
CC(C)CN(C)c1cc(NC(=O)OC(C)(C)C)c(N)cc1C#N,"[-0.363389, 0.104089, -0.371387, -0.066629, -0.095833, -0.22187, 0.181476, -0.320682, 0.20567, -0.447844, 0.741045, -0.574591, -0.384222, 0.456958, -0.439914, -0.437738, -0.426824, 0.16921, -0.724608, -0.216181, -0.105214, 0.348078, -0.626777, 0.104746, 0.104746, 0.104746, 0.049043, 0.104746, 0.104746, 0.104746, 0.081073, 0.081073, 0.111238, 0.111238, 0.111238, 0.124198, 0.347977, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.349168, 0.349168, 0.140006]"
Nc1nc(NC2CC2)c2ncn(C3(CO)C=CCC3)c2n1,"[-0.710844, 0.613606, -0.677949, 0.397811, -0.379311, 0.145124, -0.262207, -0.262207, -0.05842, -0.47398, 0.115999, -0.12096, 0.20639, 0.044365, -0.604638, -0.216786, -0.064854, -0.118162, -0.202174, 0.298638, -0.608724, 0.374175, 0.374175, 0.334933, 0.062527, 0.121265, 0.121265, 0.121265, 0.121265, 0.142693, 0.068456, 0.068456, 0.423215, 0.116018, 0.116372, 0.085646, 0.085646, 0.100959, 0.100959]"
CCCCc1c(C(=O)[O-])nnn1C(C)(C)C(=O)[O-],"[-0.325076, -0.072383, -0.120822, -0.188277, 0.150184, -0.061639, 0.691345, -0.839851, -0.772882, -0.329312, -0.202233, 0.081637, 0.16935, -0.394485, -0.394485, 0.646726, -0.801531, -0.786001, 0.097592, 0.097592, 0.097592, 0.066872, 0.066872, 0.073623, 0.073623, 0.100288, 0.100288, 0.129232, 0.129232, 0.129232, 0.129232, 0.129232, 0.129232]"
Cc1sc2nc(C(C)[NH3+])cn2c1-c1ccccn1,"[-0.353643, 0.02935, 0.027471, 0.207177, -0.510631, 0.111731, 0.204813, -0.395138, -0.469186, -0.174747, 0.003538, 0.009493, 0.219409, -0.17108, -0.02522, -0.14095, 0.110907, -0.41189, 0.137629, 0.137629, 0.137629, 0.093682, 0.128726, 0.128726, 0.128726, 0.39656, 0.39656, 0.39656, 0.155744, 0.13865, 0.127444, 0.128956, 0.095375]"
CN(C)c1c(NC(=O)Cc2ccc(F)cc2)cnn(C)c1=O,"[-0.223961, -0.112321, -0.228205, -0.059895, 0.186579, -0.385765, 0.641955, -0.638351, -0.339362, 0.099744, -0.122186, -0.234555, 0.296801, -0.174694, -0.228916, -0.125138, -0.06093, -0.243278, 0.124223, -0.248347, 0.399954, -0.638939, 0.106767, 0.086597, 0.10827, 0.107732, 0.08783, 0.108593, 0.318954, 0.150714, 0.175104, 0.12111, 0.147419, 0.144697, 0.125449, 0.134257, 0.127607, 0.127607, 0.136883]"
ClCC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)C,"[-0.163596, -0.186536, 0.466375, -0.511774, 0.017447, -0.57241, 1.204489, -0.62639, -0.648205, -0.138867, -0.070401, -0.153843, 0.198575, -0.387376, -0.148162, -0.067632, 0.051885, -0.115655, -0.321239, -0.365112, 0.149248, 0.180039, 0.097616, 0.344967, 0.131307, 0.128775, 0.131656, 0.12655, 0.128253, 0.127536, 0.125996, 0.071982, 0.078128, 0.068695, 0.104133, 0.100615, 0.101275, 0.120174, 0.117936, 0.103544]"
CC(C)Cc1nn2cnnc(O)c2c1Br,"[-0.367117, 0.143448, -0.367117, -0.221662, 0.201031, -0.378298, 0.188374, 0.106404, -0.275285, -0.389996, 0.447937, -0.48851, -0.027097, -0.083094, -0.03296, 0.105149, 0.105149, 0.105149, 0.044154, 0.105149, 0.105149, 0.105149, 0.1053, 0.1053, 0.172306, 0.48599]"
CCO[C@H]1CCCN(C(=[NH2+])NC2CCCCC2)C1,"[-0.36778, 0.118289, -0.358051, 0.174762, -0.197346, -0.137644, -0.02876, -0.12315, 0.553949, -0.654506, -0.514524, 0.174954, -0.195439, -0.117302, -0.127616, -0.121335, -0.187629, -0.096465, 0.113731, 0.117884, 0.113072, 0.055793, 0.050304, 0.051343, 0.091164, 0.095575, 0.093408, 0.078336, 0.092141, 0.08965, 0.409171, 0.391088, 0.363701, 0.039706, 0.091866, 0.079855, 0.070368, 0.069788, 0.067081, 0.070148, 0.069907, 0.070523, 0.091469, 0.077739, 0.102621, 0.098164]"
[O-]C(=O)CC/C(=C/Cc1c(O)c2c(c(C)c1C=C)COC2=O)C,"[-0.859857, 0.752238, -0.848496, -0.276578, -0.150644, 0.139807, -0.214099, -0.128911, -0.056115, 0.29578, -0.469475, -0.284459, 0.019594, 0.04246, -0.360572, 0.039834, -0.047636, -0.304379, 0.025968, -0.319706, 0.617763, -0.622039, -0.37005, 0.100381, 0.105217, 0.083177, 0.076429, 0.091001, 0.081916, 0.092439, 0.433006, 0.114444, 0.120675, 0.123179, 0.110951, 0.141315, 0.136391, 0.111286, 0.114358, 0.111687, 0.115857, 0.115861]"
CCCCC[NH+]1CC(=O)NC1c1ncccc1C(F)(F)F,"[-0.329234, -0.073099, -0.118191, -0.154383, -0.05623, -0.028824, -0.210521, 0.616745, -0.641108, -0.448379, 0.162576, 0.178627, -0.335584, 0.12248, -0.119141, -0.015882, -0.199022, 0.757925, -0.241391, -0.241391, -0.241391, 0.097516, 0.097516, 0.097516, 0.063644, 0.063644, 0.0729, 0.0729, 0.091097, 0.091097, 0.128974, 0.128974, 0.302603, 0.196738, 0.196738, 0.390926, 0.102916, 0.120246, 0.15063, 0.148842]"
S(c1ccncc1)C1=C(C)N[C@H]2[N][C](N)NC(=O)[C@H]12,"[-0.139305, 0.12171, -0.178015, 0.1147, -0.437194, 0.1147, -0.178015, -0.151306, 0.281966, -0.391868, -0.469283, 0.308763, -0.747284, 0.618946, -0.721448, -0.501412, 0.618389, -0.604696, -0.208009, 0.128591, 0.097695, 0.097695, 0.128591, 0.135283, 0.135283, 0.135283, 0.347194, 0.041853, 0.387687, 0.387687, 0.40201, 0.123812]"
C=C(C)Cn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1,"[-0.425238, 0.195292, -0.380461, -0.132874, 0.284997, -0.162451, -0.305127, 0.239156, 0.233843, -0.436241, 0.585085, -0.704783, -0.039677, -0.116342, -0.084704, -0.093176, -0.084704, -0.116342, -0.201447, -0.116124, -0.116124, -0.201447, -0.347334, 0.145204, 0.145204, 0.126461, 0.126461, 0.126461, 0.140438, 0.140438, 0.328281, 0.126419, 0.112869, 0.112323, 0.112869, 0.126419, 0.094103, 0.094103, 0.069989, 0.069989, 0.069989, 0.069989, 0.094103, 0.094103]"
CC(=O)NC(CC(=O)Nc1cccnc1C(N)=O)c1ccc(C)cc1,"[-0.490625, 0.659002, -0.720362, -0.443366, 0.164083, -0.350036, 0.638325, -0.630811, -0.414355, 0.217777, -0.146325, -0.100476, 0.071926, -0.343831, -0.001429, 0.587754, -0.662031, -0.661548, 0.028378, -0.141618, -0.162084, 0.151597, -0.374151, -0.162084, -0.141618, 0.155058, 0.155058, 0.155058, 0.348635, 0.061855, 0.158241, 0.158241, 0.30002, 0.142755, 0.13711, 0.09543, 0.378441, 0.378441, 0.114833, 0.110517, 0.117624, 0.117624, 0.117624, 0.110517, 0.114833]"
COC1OC2CCC(c3ccccc3)CC2C(O)C1NC(C)=O,"[-0.121436, -0.328979, 0.299674, -0.39115, 0.18726, -0.183098, -0.147573, -0.005071, 0.078681, -0.162912, -0.099321, -0.122976, -0.09831, -0.157785, -0.183028, -0.117764, 0.185304, -0.626058, 0.01916, -0.428399, 0.659199, -0.486146, -0.719979, 0.109305, 0.089358, 0.093964, 0.044106, 0.045744, 0.091995, 0.084182, 0.07895, 0.079372, 0.063565, 0.107168, 0.105014, 0.105469, 0.105053, 0.11013, 0.085175, 0.083784, 0.084612, 0.052719, 0.427673, 0.087942, 0.350337, 0.155714, 0.148417, 0.160962]"
CC(C)c1c(I)[nH]c(=O)[nH]c1=O,"[-0.366412, 0.135065, -0.366412, -0.202911, 0.190108, 0.023709, -0.407537, 0.736255, -0.696573, -0.471687, 0.581521, -0.635692, 0.105372, 0.105372, 0.105372, 0.05816, 0.105372, 0.105372, 0.105372, 0.386806, 0.403366]"
Fc1c(=O)[nH]c(=O)[nH]c1C(=O)N[C@H](C([O-])=O)CC(C)C,"[-0.091846, 0.035587, 0.524031, -0.616654, -0.464108, 0.724007, -0.690774, -0.377954, 0.055787, 0.525833, -0.595019, -0.386468, 0.03993, 0.675601, -0.795369, -0.777569, -0.198264, 0.128225, -0.359834, -0.367979, 0.424902, 0.387899, 0.285609, 0.086287, 0.085783, 0.090629, 0.040849, 0.100696, 0.103092, 0.100146, 0.097136, 0.107854, 0.101953]"
CCCSc1cc(C)cc2c1S(=O)(=O)N=C2,"[-0.327111, -0.05876, -0.134293, -0.145712, 0.103347, -0.169159, 0.205254, -0.384149, -0.152294, 0.040244, -0.197212, 1.185826, -0.600445, -0.600445, -0.478477, 0.19134, 0.101287, 0.101287, 0.101287, 0.077998, 0.077998, 0.100196, 0.100196, 0.140672, 0.132144, 0.132144, 0.132144, 0.155322, 0.169366]"
O=c1cccc(-c2ccc(Br)cc2)o1,"[-0.676795, 0.631357, -0.311081, 0.05935, -0.266898, 0.275293, -0.005074, -0.09213, -0.138546, 0.121997, -0.136653, -0.138546, -0.09213, -0.241869, 0.164168, 0.144084, 0.165047, 0.129798, 0.139415, 0.139415, 0.129798]"
COC(=O)C1(O)c2ccccc2N=C2C1CCN2C,"[-0.132686, -0.226693, 0.547717, -0.58016, 0.189888, -0.59619, -0.101379, -0.116917, -0.128443, -0.076737, -0.190992, 0.228909, -0.636023, 0.349574, -0.128395, -0.153415, -0.032644, -0.04006, -0.215363, 0.118276, 0.118276, 0.118276, 0.43558, 0.107447, 0.104611, 0.108021, 0.11387, 0.115208, 0.097388, 0.097388, 0.083164, 0.083164, 0.113113, 0.113113, 0.113113]"
CC1=CC(C)=Nc2cc(S(N)(=O)=O)ccc2N1,"[-0.423375, 0.37102, -0.429201, 0.419807, -0.427331, -0.552362, 0.162848, -0.161798, -0.154342, 1.293897, -0.834712, -0.682987, -0.682987, -0.069599, -0.192889, 0.193675, -0.360067, 0.143259, 0.143259, 0.143259, 0.124836, 0.133896, 0.133896, 0.133896, 0.122489, 0.405542, 0.405542, 0.129482, 0.154543, 0.356504]"
CCC=C1N=C(c2cc3cccc(C)c3[nH]c2=O)NO1,"[-0.325993, -0.028891, -0.333352, 0.323345, -0.552135, 0.393741, -0.160662, -0.04223, -0.007078, -0.123052, -0.112128, -0.121088, 0.064732, -0.370866, 0.163431, -0.351565, 0.565989, -0.692028, -0.280902, -0.179044, 0.099789, 0.099789, 0.099789, 0.069464, 0.069464, 0.129703, 0.142976, 0.126152, 0.113887, 0.121117, 0.128719, 0.128719, 0.128719, 0.355539, 0.355952]"
COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,"[-0.127362, -0.205317, 0.46933, -0.45936, 0.418038, -0.021595, -0.097287, -0.097317, -0.073309, -0.097317, -0.097287, -0.440422, 0.174347, -0.318385, 1.120232, -0.657322, -0.657322, -0.129551, -0.071776, -0.083908, -0.052239, -0.083908, -0.071776, 0.118293, 0.118293, 0.118293, 0.104793, 0.114683, 0.113287, 0.114683, 0.104793, 0.112387, 0.131735, 0.126805, 0.124234, 0.126805, 0.131735]"
Cc1ccc2nc(SCC(=O)[O-])cc(SCC(=O)[O-])c2c1,"[-0.370418, 0.165244, -0.135149, -0.168602, 0.207664, -0.41022, 0.231481, -0.069675, -0.293775, 0.761634, -0.828729, -0.82913, -0.212577, 0.082004, -0.104773, -0.289986, 0.752049, -0.833526, -0.818355, -0.010295, -0.195292, 0.121087, 0.121087, 0.121087, 0.116329, 0.123333, 0.128281, 0.128281, 0.150416, 0.132854, 0.132854, 0.094818]"
N=c1c(C(N)=O)cc(Cl)c(C(=O)[O-])n1Cc1ccccc1,"[-0.810978, 0.399286, -0.198816, 0.629546, -0.69981, -0.706461, -0.08277, 0.022463, -0.113808, 0.023146, 0.659291, -0.766527, -0.738634, -0.023813, -0.060514, 0.073167, -0.142528, -0.099179, -0.106054, -0.099179, -0.142528, 0.309773, 0.391879, 0.391879, 0.162128, 0.101163, 0.101163, 0.103469, 0.106847, 0.106084, 0.106847, 0.103469]"
CC(C)C(C)(C#N)NC(=O)c1cnc(C2CCCO2)s1,"[-0.364267, 0.054238, -0.364267, 0.259656, -0.416804, 0.31329, -0.519711, -0.453941, 0.57879, -0.625973, -0.1699, 0.050521, -0.371004, 0.140905, 0.160993, -0.176049, -0.151353, 0.074892, -0.358162, 0.084572, 0.11744, 0.11744, 0.11744, 0.076728, 0.11744, 0.11744, 0.11744, 0.141827, 0.141827, 0.141827, 0.333554, 0.15001, 0.076111, 0.097614, 0.097614, 0.088267, 0.088267, 0.057642, 0.057642]"
COCC(C)Nc1oc(-c2ccc(Cl)cc2)nc1C#N,"[-0.137757, -0.28259, 0.004115, 0.184824, -0.395256, -0.38009, 0.374095, -0.224754, 0.344482, -0.021261, -0.084032, -0.158871, 0.164229, -0.142055, -0.158871, -0.084032, -0.459837, -0.072045, 0.340421, -0.568874, 0.09403, 0.09403, 0.09403, 0.070084, 0.070084, 0.072406, 0.120669, 0.120669, 0.120669, 0.36523, 0.125323, 0.142808, 0.142808, 0.125323]"
CC(C)(C)OC(=O)NCCC1CCC(C(F)(F)F)C[NH2+]1,"[-0.430926, 0.454169, -0.430926, -0.430926, -0.361191, 0.750739, -0.733386, -0.484736, 0.051637, -0.231729, 0.158273, -0.180619, -0.136384, -0.207423, 0.76088, -0.257426, -0.257426, -0.257426, -0.012597, -0.215865, 0.124919, 0.124919, 0.124919, 0.124919, 0.124919, 0.124919, 0.124919, 0.124919, 0.124919, 0.36861, 0.068109, 0.068109, 0.106807, 0.106807, 0.094516, 0.099507, 0.099507, 0.094812, 0.094812, 0.147755, 0.11642, 0.11642, 0.37341, 0.37341]"
c1ccc(N=c2occ(-c3ccccc3)n2-c2ccccc2)cc1,"[-0.134331, -0.083708, -0.201068, 0.260224, -0.615808, 0.517759, -0.210125, -0.072074, 0.05937, 0.042387, -0.126417, -0.088751, -0.099413, -0.089732, -0.131701, -0.180858, 0.185334, -0.17928, -0.080232, -0.109397, -0.080346, -0.166858, -0.203632, -0.08633, 0.10301, 0.105792, 0.122653, 0.169712, 0.113647, 0.112098, 0.11006, 0.112098, 0.113647, 0.123543, 0.113453, 0.10983, 0.113453, 0.123543, 0.122653, 0.105792]"
COc1cc(OC)c(N2CC([NH3+])CC2=O)c(OC)c1,"[-0.129444, -0.231963, 0.330524, -0.403856, 0.234974, -0.20804, -0.128261, -0.102742, -0.15469, -0.100643, 0.221495, -0.468764, -0.351269, 0.5607, -0.684829, 0.242637, -0.195954, -0.128783, -0.413893, 0.109878, 0.109878, 0.109878, 0.147587, 0.109493, 0.109493, 0.109493, 0.11019, 0.11019, 0.095555, 0.396631, 0.396631, 0.396631, 0.162604, 0.162604, 0.109493, 0.109493, 0.109493, 0.147587]"
O=C(OC)c1n[nH]c(C)c1N=NN(CCC#N)C,"[-0.600068, 0.606879, -0.271495, -0.12215, -0.056043, -0.349698, -0.098225, 0.186938, -0.391411, 0.011572, -0.262713, -0.071647, 0.093669, -0.061953, -0.21613, 0.404396, -0.564872, -0.275757, 0.109274, 0.121162, 0.109342, 0.373864, 0.145515, 0.140701, 0.129199, 0.105873, 0.106941, 0.163359, 0.159816, 0.113881, 0.119627, 0.140154]"
S(=O)(=O)(c1ccc(N)cc1)Cn1nnc(C(=O)OCC)c1C,"[1.091573, -0.655856, -0.655856, -0.194368, -0.053079, -0.231512, 0.349286, -0.645556, -0.231512, -0.053079, -0.261858, 0.132094, -0.155038, -0.262206, -0.093816, 0.609833, -0.603708, -0.291921, 0.125441, -0.366373, 0.214074, -0.403552, 0.124554, 0.142413, 0.372507, 0.372507, 0.142413, 0.124554, 0.192757, 0.192757, 0.074203, 0.074203, 0.120244, 0.120244, 0.120244, 0.154462, 0.154462, 0.154462]"
CC1CC(C)CN(S(=O)(=O)N2CC(C)OC(C)(C)C2)C1,"[-0.3641, 0.064866, -0.203289, 0.064866, -0.3641, -0.048835, -0.301421, 1.214556, -0.643545, -0.643545, -0.294669, -0.090944, 0.235878, -0.397379, -0.395452, 0.373063, -0.430227, -0.430227, -0.116956, -0.048835, 0.108807, 0.108807, 0.108807, 0.058971, 0.084346, 0.084346, 0.058971, 0.108807, 0.108807, 0.108807, 0.078502, 0.078502, 0.09877, 0.09877, 0.046348, 0.123714, 0.123714, 0.123714, 0.127153, 0.127153, 0.127153, 0.127153, 0.127153, 0.127153, 0.094433, 0.094433, 0.078502, 0.078502]"
CC(Cc1ccc(N)cc1)c1nccc(C(C)(C)C)n1,"[-0.344203, -0.012435, -0.187917, 0.064886, -0.140918, -0.235573, 0.288297, -0.739709, -0.235573, -0.140918, 0.401507, -0.46974, 0.15661, -0.246911, 0.281022, 0.196726, -0.379105, -0.379105, -0.379105, -0.465696, 0.108837, 0.108837, 0.108837, 0.06528, 0.080689, 0.080689, 0.110856, 0.122275, 0.350749, 0.350749, 0.122275, 0.110856, 0.099862, 0.144196, 0.11143, 0.11143, 0.11143, 0.11143, 0.11143, 0.11143, 0.11143, 0.11143, 0.11143]"
Nc1cc(-c2ccc(C(F)(F)F)cc2)c[nH]c1=O,"[-0.686642, 0.138431, -0.21156, -0.020716, 0.087679, -0.13117, -0.084232, -0.146196, 0.765963, -0.259475, -0.259475, -0.259475, -0.084232, -0.13117, -0.013488, -0.286631, 0.468768, -0.734159, 0.347668, 0.347668, 0.144051, 0.122076, 0.127856, 0.127856, 0.122076, 0.128346, 0.380185]"
COc1ccc(Cl)cc1S(=O)(=O)CC(C)[NH3+],"[-0.129546, -0.216076, 0.271724, -0.200907, -0.094141, 0.132306, -0.139574, -0.136411, -0.211567, 1.181157, -0.674751, -0.674751, -0.404395, 0.285168, -0.409619, -0.480481, 0.114772, 0.114772, 0.114772, 0.153695, 0.148135, 0.162139, 0.199959, 0.199959, 0.082034, 0.131736, 0.131736, 0.131736, 0.405473, 0.405473, 0.405473]"
NC(=O)CN1c2ccccc2C(=O)NC1c1cnn(-c2ccccc2)c1,"[-0.682199, 0.639633, -0.685001, -0.181966, -0.192154, 0.189484, -0.199422, -0.055417, -0.143102, -0.07232, -0.169982, 0.570618, -0.721573, -0.442878, 0.240529, -0.098406, -0.016897, -0.397458, 0.158759, 0.138177, -0.167936, -0.079826, -0.110297, -0.075828, -0.18522, -0.100672, 0.378989, 0.378989, 0.134174, 0.134174, 0.121883, 0.114322, 0.111435, 0.109639, 0.3719, 0.099634, 0.124169, 0.127192, 0.115665, 0.109839, 0.115665, 0.127192, 0.166491]"
Cn1c(=O)c2ncn(CCC(=O)[O-])c2n(C)c1=O,"[-0.20187, -0.173916, 0.50346, -0.635186, -0.0992, -0.476699, 0.134259, -0.023759, -0.001639, -0.310424, 0.754185, -0.858029, -0.811998, 0.203781, -0.105623, -0.220203, 0.589662, -0.646202, 0.124786, 0.124786, 0.124786, 0.154298, 0.092369, 0.092369, 0.130026, 0.130026, 0.135318, 0.135318, 0.135318]"
CCn1c(N2CCCC(C(=O)NC3CC3)C2)cc(=O)n(C)c1=O,"[-0.363607, 0.043471, -0.203453, 0.348495, -0.210612, -0.023152, -0.13917, -0.137521, -0.123016, 0.560484, -0.693025, -0.421169, 0.150125, -0.26438, -0.26438, -0.033835, -0.472732, 0.569487, -0.676297, -0.171682, -0.207019, 0.608137, -0.645936, 0.118008, 0.118008, 0.118008, 0.088647, 0.088647, 0.080172, 0.080172, 0.089438, 0.089438, 0.082739, 0.082739, 0.101731, 0.363048, 0.079484, 0.122063, 0.122063, 0.122063, 0.122063, 0.07844, 0.07844, 0.174125, 0.12375, 0.12375, 0.12375]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NO)ccc(=O)[nH]1,"[-0.66001, 0.665756, -0.182398, 0.249373, -0.351768, 0.089074, 0.076131, -0.629652, 0.163417, -0.59129, -0.028612, -0.268926, -0.501679, 0.126955, -0.372781, 0.623711, -0.681809, -0.467011, 0.079422, 0.061067, 0.068849, 0.068849, 0.442566, 0.079092, 0.433404, 0.080746, 0.282335, 0.434359, 0.138354, 0.171023, 0.401451]"
CN(C)c1nc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)ns1,"[-0.231705, 0.035968, -0.231705, 0.268041, -0.574785, 0.404617, -0.110005, -0.063081, -0.275334, 0.162774, 0.224104, -0.383225, -0.383225, -0.383225, -0.196139, -0.106499, -0.189547, 0.398186, -0.567905, 0.44758, -0.669568, -0.478814, 0.089574, 0.122835, 0.122835, 0.122835, 0.122835, 0.122835, 0.122835, 0.121916, 0.121916, 0.269005, 0.119574, 0.119574, 0.119574, 0.119574, 0.119574, 0.119574, 0.119574, 0.119574, 0.119574, 0.0951, 0.0951, 0.148853, 0.148853]"
Cc1ccc(C(C(C)[NH3+])n2ncc3ccccc23)s1,"[-0.36124, 0.096278, -0.206441, -0.168482, -0.03426, 0.010552, 0.201591, -0.407047, -0.474734, 0.030353, -0.313187, -0.0378, -0.022622, -0.113462, -0.121193, -0.078388, -0.181496, 0.093875, 0.012882, 0.128985, 0.128985, 0.128985, 0.134449, 0.14168, 0.132092, 0.086134, 0.12438, 0.12438, 0.12438, 0.40118, 0.40118, 0.40118, 0.141767, 0.120208, 0.107047, 0.111851, 0.135958]"
CC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)CC21CCN(C)C1=O,"[-0.482769, 0.603028, -0.730614, -0.174785, -0.008301, -0.207978, 0.110511, -0.207978, -0.008301, -0.072153, -0.308489, 1.244999, -0.566301, -0.665747, -0.665747, -0.059456, -0.03202, -0.201598, -0.034837, -0.085277, -0.216083, 0.470904, -0.645141, 0.155667, 0.155667, 0.155667, 0.081683, 0.081683, 0.101442, 0.101442, 0.101442, 0.101442, 0.081683, 0.081683, 0.088079, 0.088079, 0.216053, 0.216053, 0.216053, 0.097273, 0.097273, 0.105373, 0.105373, 0.08351, 0.08351, 0.116001, 0.116001, 0.116001]"
CC(C#N)S(=O)(=O)Nc1cccc(Cl)c1N(C)C,"[-0.346414, -0.141548, 0.347171, -0.464633, 1.213246, -0.609547, -0.609547, -0.527431, 0.194912, -0.203814, -0.062037, -0.177499, 0.094699, -0.146215, 0.025203, -0.13181, -0.23126, -0.23126, 0.142204, 0.142204, 0.142204, 0.224957, 0.362139, 0.127023, 0.120099, 0.132274, 0.102446, 0.102446, 0.102446, 0.102446, 0.102446, 0.102446]"
Brc1ccc(S(=O)(=O)NN(S(=O)(=O)C)C)cc1,"[-0.113699, 0.141074, -0.131095, -0.042149, -0.127282, 1.17295, -0.6402, -0.586403, -0.478303, -0.154699, 1.223285, -0.638737, -0.611003, -0.565144, -0.249017, -0.047379, -0.128458, 0.151743, 0.142488, 0.327307, 0.234855, 0.224684, 0.219082, 0.117724, 0.130498, 0.136077, 0.140618, 0.151182]"
NC(=O)c1c(Cl)nc(Cl)c(Cl)c1Cl,"[-0.663051, 0.631621, -0.689001, -0.188186, 0.305593, -0.068892, -0.409177, 0.276898, -0.066229, -0.010997, -0.03999, 0.141422, -0.023887, 0.401938, 0.401938]"
CC(=Cc1ccccc1)c1nc(C)c(C(=O)[O-])s1,"[-0.36257, 0.078055, -0.143592, 0.110551, -0.149664, -0.097638, -0.110894, -0.09722, -0.147979, 0.159978, -0.4775, 0.309629, -0.381519, -0.240667, 0.716396, -0.840426, -0.78792, 0.051383, 0.124257, 0.122372, 0.125546, 0.103491, 0.113746, 0.108075, 0.105975, 0.10829, 0.112468, 0.130939, 0.131134, 0.125306]"
CCc1sc2nc(C)ncc2c1Br,"[-0.315805, -0.108214, 0.028611, 0.038176, 0.203166, -0.474927, 0.501407, -0.449064, -0.481289, 0.141363, -0.071775, -0.018101, -0.068816, 0.107673, 0.107673, 0.107673, 0.102535, 0.102535, 0.146064, 0.146064, 0.146064, 0.108991]"
CCc1c(C(=O)NCc2ccc(OC)c(OC)c2)csc1C,"[-0.31758, -0.096481, -0.005727, -0.108866, 0.594559, -0.718327, -0.395427, -0.006588, 0.069981, -0.159392, -0.21294, 0.139393, -0.191373, -0.135339, 0.159188, -0.232134, -0.125979, -0.261176, -0.223209, 0.03511, 0.037898, -0.355655, 0.102048, 0.102048, 0.102048, 0.08015, 0.08015, 0.345051, 0.075346, 0.075346, 0.113235, 0.125879, 0.101383, 0.101383, 0.101383, 0.101383, 0.101383, 0.101383, 0.135126, 0.177256, 0.129363, 0.129363, 0.129363]"
S1N=C(SC)N2C1=NC(=O)C(=C\c1ccc(O)cc1)/C2=N\[H],"[0.201717, -0.454031, 0.311201, 0.019689, -0.364978, -0.170474, 0.334298, -0.595145, 0.602238, -0.579531, -0.190296, 0.00305, 0.041898, -0.095355, -0.246745, 0.345929, -0.564463, -0.246745, -0.095355, 0.431795, -0.639383, 0.373984, 0.150124, 0.150124, 0.150124, 0.145322, 0.117462, 0.14077, 0.464545, 0.14077, 0.117462]"
COc1cccc2c1NCC21CC[NH+](Cc2ccccc2)CC1,"[-0.128657, -0.23422, 0.162892, -0.243795, -0.112391, -0.181757, -0.028517, 0.070193, -0.454595, -0.025594, 0.111844, -0.207332, -0.033419, -0.001231, -0.106518, 0.059702, -0.14751, -0.09108, -0.096462, -0.09108, -0.14751, -0.033419, -0.207332, 0.105203, 0.105203, 0.105203, 0.126286, 0.106501, 0.116138, 0.307148, 0.074729, 0.074729, 0.105335, 0.105335, 0.113924, 0.113924, 0.325336, 0.133228, 0.133228, 0.125123, 0.109873, 0.107826, 0.109873, 0.125123, 0.113924, 0.113924, 0.105335, 0.105335]"
P([O-])([O-])(=O)C1=CCC(n2c3ncnc(N)c3nc2)C(CO)O1,"[1.245041, -0.853666, -0.849295, -0.871823, 0.009696, -0.292221, -0.130599, 0.06293, -0.091775, 0.252217, -0.470317, 0.233164, -0.533685, 0.400742, -0.65708, -0.061398, -0.435809, 0.081802, 0.096043, 0.071154, -0.545566, -0.187545, 0.109311, 0.053746, 0.035316, 0.082808, 0.04093, 0.299839, 0.317037, 0.089284, 0.043679, 0.086175, 0.040557, 0.329306]"
O1CCN(C(=Nc2ccccc2)N=C(N(C)C)C(C)C)CC1,"[-0.361279, 0.051804, -0.055767, -0.196685, 0.493123, -0.628708, 0.256376, -0.201297, -0.088206, -0.142954, -0.089865, -0.192039, -0.601446, 0.349801, -0.05085, -0.234629, -0.227646, 0.041534, -0.365564, -0.350188, -0.052312, 0.050485, 0.062854, 0.081626, 0.072529, 0.102107, 0.113737, 0.104432, 0.103091, 0.105899, 0.117551, 0.114558, 0.102502, 0.116438, 0.115082, 0.10788, 0.099369, 0.079205, 0.110101, 0.114918, 0.119943, 0.10696, 0.108103, 0.11729, 0.079673, 0.093784, 0.086197, 0.060483]"
Clc1c(CNC(=O)Cc2n(C)ncc2Cl)ccc(Cl)c1,"[-0.100502, 0.123867, 0.013938, 0.000112, -0.410813, 0.600602, -0.675982, -0.319302, 0.084729, 0.197232, -0.257866, -0.413355, -0.062859, -0.032033, -0.070082, -0.107025, -0.166335, 0.170131, -0.134506, -0.229435, 0.090576, 0.095837, 0.31467, 0.149661, 0.152756, 0.13456, 0.142351, 0.125918, 0.155343, 0.131124, 0.137741, 0.158944]"
SC([P@]([O-])(=O)[C@@H]([NH3+])CCC)=[NH+]CCc1ccccc1,"[0.009365, 0.066429, 0.980239, -0.768446, -0.745555, -0.063963, -0.408141, -0.18343, -0.072093, -0.322035, -0.16719, 0.002858, -0.202317, 0.097319, -0.158163, -0.084109, -0.100962, -0.084109, -0.158163, 0.187793, 0.132372, 0.374726, 0.374726, 0.374726, 0.093137, 0.093137, 0.077707, 0.077707, 0.103284, 0.103284, 0.103284, 0.294003, 0.111515, 0.111515, 0.106494, 0.106494, 0.107076, 0.107261, 0.107889, 0.107261, 0.107076]"
O=C1Nc2c(cc(NC(=O)C)cc2)/C1=C1/Nc2c(cccc2)/C1=N\O,"[-0.663051, 0.546852, -0.418778, 0.176165, 0.010698, -0.223448, 0.198327, -0.436546, 0.675478, -0.750632, -0.489416, -0.184051, -0.193794, -0.239885, 0.206254, -0.326239, 0.203109, -0.075962, -0.097491, -0.136804, -0.065795, -0.200724, 0.083327, -0.084752, -0.363547, 0.383453, 0.104211, 0.366216, 0.155703, 0.167722, 0.150739, 0.124774, 0.136177, 0.341156, 0.114248, 0.110241, 0.111791, 0.139555, 0.444719]"
CC([NH3+])C(=O)Nc1ccc(N(C)c2ccccc2)cn1,"[-0.391149, 0.098811, -0.477335, 0.549902, -0.617911, -0.444978, 0.390459, -0.217253, -0.105921, 0.122062, -0.176013, -0.220565, 0.175755, -0.201554, -0.081946, -0.133984, -0.086489, -0.192649, 0.02276, -0.433863, 0.129338, 0.134379, 0.142616, 0.138432, 0.402971, 0.418277, 0.401347, 0.378406, 0.155653, 0.129136, 0.11618, 0.098244, 0.113506, 0.116051, 0.107251, 0.10479, 0.109242, 0.118987, 0.107052]"
O=C1C(c2[n+](C)c3c(n2C)cccc3)=C(N)N(c2ccc(OC)cc2)C1,"[-0.624093, 0.459215, -0.406895, 0.282891, 0.002395, -0.233638, 0.082681, 0.082066, 0.005376, -0.226266, -0.163265, -0.086063, -0.093295, -0.163357, 0.435201, -0.603839, -0.18031, 0.138302, -0.150204, -0.204141, 0.263242, -0.245358, -0.131194, -0.226389, -0.139654, -0.158831, 0.138306, 0.144746, 0.142403, 0.151414, 0.123356, 0.13696, 0.14494, 0.117839, 0.121979, 0.145166, 0.391613, 0.38413, 0.137809, 0.135318, 0.104168, 0.104882, 0.114786, 0.132941, 0.137606, 0.13461, 0.140453]"
S=C(N=[NH+]C1=C(O)c2c3c1cccc3ccc2)NCC,"[-0.622905, 0.369639, -0.220814, 0.08595, 0.023325, 0.351355, -0.382153, -0.080821, 0.009125, -0.034464, -0.087201, -0.081912, -0.12082, 0.06537, -0.062548, -0.096973, -0.043679, -0.276455, 0.079788, -0.358096, 0.319205, 0.490527, 0.141841, 0.118316, 0.125827, 0.137149, 0.130373, 0.15439, 0.358164, 0.072467, 0.07558, 0.116635, 0.120063, 0.123751]"
CC(NCc1ccc(C)cc1)=C1N=C(c2ccoc2)OC1=O,"[-0.418836, 0.344308, -0.281771, -0.02284, 0.056706, -0.142672, -0.160782, 0.159219, -0.378049, -0.160782, -0.142672, -0.149647, -0.484311, 0.400585, -0.102297, -0.223145, 0.024254, -0.128832, 0.019625, -0.324148, 0.552337, -0.657471, 0.151646, 0.151646, 0.151646, 0.315572, 0.090403, 0.090403, 0.114579, 0.113155, 0.119599, 0.119599, 0.119599, 0.113155, 0.114579, 0.158317, 0.145983, 0.151335]"
COC1(OC)C(c2ccccc2)C(C#N)(C#N)C1(OC)OC,"[-0.13001, -0.289525, 0.306372, -0.289525, -0.13001, -0.153579, 0.076156, -0.135013, -0.097129, -0.097257, -0.097129, -0.135013, -0.045554, 0.321912, -0.454457, 0.321912, -0.454457, 0.30192, -0.281859, -0.123617, -0.281859, -0.123617, 0.107752, 0.107752, 0.107752, 0.107752, 0.107752, 0.107752, 0.135256, 0.11259, 0.108064, 0.105431, 0.108064, 0.11259, 0.110472, 0.110472, 0.110472, 0.110472, 0.110472, 0.110472]"
CCS(=O)(=O)N1CC[NH2+]CC1c1nc2ccccc2[nH]1,"[-0.29452, -0.272822, 1.184805, -0.614017, -0.614017, -0.364446, -0.055614, -0.037445, -0.193855, -0.072384, 0.025716, 0.318262, -0.576324, 0.153724, -0.165969, -0.11888, -0.104149, -0.182106, 0.149258, -0.334567, 0.119246, 0.119246, 0.119246, 0.169711, 0.169711, 0.117995, 0.117995, 0.117395, 0.117395, 0.386053, 0.386053, 0.129707, 0.129707, 0.131625, 0.125019, 0.109748, 0.109563, 0.132651, 0.361289]"
Clc1ccc(Cn2c3c([n+](N)c2)cc(C)c(C)c3)cc1,"[-0.149911, 0.154567, -0.160894, -0.120776, 0.066959, -0.074678, -0.006063, 0.080875, 0.042405, 0.190568, -0.602986, 0.049745, -0.227456, 0.115626, -0.368785, 0.118111, -0.368394, -0.219079, -0.126761, -0.159153, 0.14122, 0.129, 0.139415, 0.11908, 0.350127, 0.373126, 0.212229, 0.155338, 0.123568, 0.122822, 0.125555, 0.126966, 0.123576, 0.122257, 0.130136, 0.131301, 0.140365]"
Clc1c2c(c(C(=O)NC3CC4[NH+](C)C(C3)CC4)cc1)OC(C)(C)C2,"[-0.115134, 0.128793, -0.067745, 0.23926, -0.181553, 0.567086, -0.672713, -0.434684, 0.186758, -0.262527, 0.136769, -0.040111, -0.235516, 0.139345, -0.257847, -0.190191, -0.185831, -0.079384, -0.201026, -0.299993, 0.402285, -0.433326, -0.427513, -0.245227, 0.349576, 0.050601, 0.110069, 0.119596, 0.097313, 0.337604, 0.142239, 0.142358, 0.145393, 0.094204, 0.113257, 0.129169, 0.109782, 0.096415, 0.108364, 0.095869, 0.13629, 0.133218, 0.133945, 0.130023, 0.12826, 0.129565, 0.132369, 0.127597, 0.119599, 0.117348]"
O=C1C2OC3(CCCCC3)OC2C(O)N1Cc1ccccc1,"[-0.624336, 0.496314, 0.014555, -0.381299, 0.471185, -0.254109, -0.104668, -0.125006, -0.107754, -0.252238, -0.389292, 0.072096, 0.282378, -0.600687, -0.240191, -0.052495, 0.073449, -0.146218, -0.092455, -0.107052, -0.095133, -0.155532, 0.101953, 0.108373, 0.105385, 0.076288, 0.068409, 0.066685, 0.067182, 0.077394, 0.07057, 0.106, 0.108869, 0.083748, 0.079431, 0.44104, 0.101447, 0.10275, 0.109076, 0.107846, 0.107015, 0.107831, 0.121198]"
Oc1cc2c(cc1)CC1[NH+](C)CCC2(c2ccccc2)C1CC,"[-0.576225, 0.335662, -0.277628, 0.037932, 0.023586, -0.122862, -0.265524, -0.227677, 0.112812, -0.00906, -0.240383, -0.033603, -0.200007, 0.052587, 0.060923, -0.139413, -0.099845, -0.113363, -0.099293, -0.145641, -0.093063, -0.094535, -0.324499, 0.462398, 0.118914, 0.113812, 0.138838, 0.107598, 0.109485, 0.089579, 0.343613, 0.141088, 0.149909, 0.140485, 0.119946, 0.111166, 0.11266, 0.095113, 0.110286, 0.106624, 0.10543, 0.105529, 0.114905, 0.091318, 0.074761, 0.071325, 0.103897, 0.097867, 0.102572]"
NC(=O)c1onc(S(=O)(=O)c2cccs2)c1N,"[-0.6971, 0.589337, -0.703309, -0.093046, -0.005887, -0.185093, -0.092691, 1.1055, -0.573581, -0.631501, -0.240569, -0.06182, -0.106368, -0.131758, 0.164187, 0.230375, -0.611159, 0.402798, 0.390704, 0.161543, 0.148089, 0.19286, 0.378819, 0.369671]"
S1c2n3c4c(nc3c(C#N)c(C)c2CC1)cccc4,"[-0.016351, 0.126413, -0.057522, 0.083608, 0.181478, -0.588602, 0.314829, -0.156627, 0.346123, -0.534405, 0.167546, -0.379693, -0.0709, -0.123234, -0.119418, -0.169735, -0.092693, -0.104284, -0.16554, 0.137092, 0.143928, 0.145055, 0.103901, 0.104463, 0.12164, 0.12118, 0.129866, 0.11391, 0.115565, 0.122409]"
O=c1[nH]c(OC)c(OC)c(O)c1C(=O)C1CCCCC1,"[-0.708994, 0.562235, -0.412875, 0.348248, -0.20051, -0.129471, -0.100084, -0.219505, -0.14773, 0.299305, -0.443112, -0.392507, 0.538488, -0.549735, -0.100704, -0.13619, -0.121942, -0.126011, -0.121942, -0.13619, 0.389205, 0.113069, 0.113069, 0.113069, 0.109427, 0.109427, 0.109427, 0.443595, 0.08231, 0.074116, 0.074116, 0.071191, 0.071191, 0.067701, 0.067701, 0.071191, 0.071191, 0.074116, 0.074116]"
CC(C)(C)OC(=O)N1CCC2(CC[NH2+]C2)C(F)(F)C1,"[-0.435187, 0.453533, -0.437328, -0.422815, -0.353865, 0.700329, -0.664406, -0.216478, -0.026597, -0.203735, -0.004381, -0.200578, 0.010117, -0.174971, -0.036874, 0.483979, -0.234813, -0.231144, -0.175566, 0.132591, 0.121732, 0.126359, 0.131177, 0.122087, 0.12597, 0.123964, 0.123972, 0.125936, 0.103791, 0.079767, 0.116191, 0.09762, 0.102415, 0.110491, 0.108954, 0.107236, 0.36573, 0.367225, 0.116373, 0.112438, 0.128269, 0.120493]"
O=C1O[C@H]2[C@@H]3[N@@H+](C)[C@H](C2)C[C@@H](c2ccc(C)cc2)[C@H]13,"[-0.58438, 0.631875, -0.319666, 0.162176, 0.024882, 0.026208, -0.234815, 0.129752, -0.264333, -0.228623, -0.006206, 0.058376, -0.147914, -0.160701, 0.15574, -0.377357, -0.157774, -0.1497, -0.204044, 0.103441, 0.143502, 0.347639, 0.123921, 0.1505, 0.15112, 0.106853, 0.135797, 0.122288, 0.127364, 0.096334, 0.079404, 0.1144, 0.112297, 0.119736, 0.118442, 0.118498, 0.112778, 0.114446, 0.147747]"
COc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cc1C#N,"[-0.13059, -0.208345, 0.408014, -0.42521, 0.119506, -0.052968, 0.18515, -0.369666, 0.108244, -0.159964, 0.774685, -0.252815, -0.252815, -0.252815, -0.087374, 0.080794, -0.077305, -0.061726, -0.102747, 0.342619, -0.502751, 0.113714, 0.113714, 0.113714, 0.119702, 0.118294, 0.173564, 0.165376]"
Clc1ccc(S(=O)(=O)ON=C(N)c2ccncc2)cc1,"[-0.119346, 0.186815, -0.155218, -0.04142, -0.138755, 1.196586, -0.598011, -0.606397, -0.231825, -0.384725, 0.378768, -0.649416, 0.050039, -0.157447, 0.109273, -0.421262, 0.11371, -0.159311, -0.045982, -0.152694, 0.160832, 0.146294, 0.376424, 0.366447, 0.129496, 0.102679, 0.097539, 0.13855, 0.147872, 0.160484]"
[NH3+]Cc1cc(-c2ccc(C(Cl)(Cl)Cl)cc2)n[nH]1,"[-0.447069, -0.018212, 0.151355, -0.332026, 0.143585, 0.054987, -0.112909, -0.105512, -0.024949, 0.306922, -0.127883, -0.127883, -0.127883, -0.105512, -0.112909, -0.379411, -0.116178, 0.404147, 0.404147, 0.404147, 0.130273, 0.130273, 0.172294, 0.116247, 0.118806, 0.118806, 0.116247, 0.366101]"
CC(C)(C)c1csc(-n2cc(CCC(=O)[O-])nn2)c1C#N,"[-0.385885, 0.242748, -0.385885, -0.385885, 0.045707, -0.234184, 0.157884, 0.041038, 0.157777, -0.163558, 0.183434, -0.146038, -0.278045, 0.748953, -0.820618, -0.870117, -0.33782, -0.134555, -0.087657, 0.351847, -0.548127, 0.115091, 0.115091, 0.115091, 0.115091, 0.115091, 0.115091, 0.115091, 0.115091, 0.115091, 0.187522, 0.192318, 0.10041, 0.10041, 0.116252, 0.116252]"
ClC(=O)c1cc(C(Cl)=O)cc(C(Cl)=O)c1,"[-0.18539, 0.506032, -0.403506, -0.033697, -0.020219, -0.033697, 0.506032, -0.18539, -0.403506, -0.020219, -0.033697, 0.506032, -0.18539, -0.403506, -0.020219, 0.13678, 0.13678, 0.13678]"
N#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1,"[-0.493687, 0.353606, -0.10999, 0.074538, -0.389994, 0.382541, -0.144904, 0.435284, -0.560553, 0.350941, -0.589761, -0.026367, -0.037066, -0.152997, 0.182485, -0.196214, -0.078048, -0.126091, -0.078048, -0.196214, 0.189609, 0.189609, 0.121333, 0.121333, 0.104995, 0.104995, 0.119027, 0.111291, 0.108025, 0.111291, 0.119027]"
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,"[-0.630205, 0.606289, -0.314501, 0.205384, -0.29154, 0.182969, -0.382376, -0.253764, 0.293743, -0.66253, -0.260401, 0.054215, 0.079922, -0.614513, -0.241426, 0.195788, -0.300154, 0.58328, -0.586332, 0.040482, -0.283153, -0.363703, -0.138908, -0.030618, -0.228878, 0.068299, 0.124167, 0.1226, 0.1226, 0.1226, 0.105948, 0.105948, 0.05164, 0.439515, 0.11538, 0.075479, 0.075479, 0.423476, 0.109138, 0.109138, 0.079658, 0.149801, 0.149801, 0.126379, 0.126379, 0.126379, 0.110898, 0.150113, 0.150113]"
NC(=O)C(Cc1cccc(N)c1)c1ccc(F)cc1,"[-0.690744, 0.639575, -0.71459, -0.144375, -0.183371, 0.130305, -0.208355, -0.081205, -0.253435, 0.300006, -0.739493, -0.295011, 0.065366, -0.107546, -0.230442, 0.292701, -0.175004, -0.230442, -0.107546, 0.383146, 0.383146, 0.104004, 0.090366, 0.090366, 0.101241, 0.103699, 0.120417, 0.352193, 0.352193, 0.131039, 0.114175, 0.146722, 0.146722, 0.114175]"
O=C(Oc1cc2c(cc1)NC([n+]1cc(C(=O)N)ccc1)C2C)N(C)C,"[-0.683154, 0.685747, -0.31147, 0.224852, -0.230533, -0.010857, 0.170765, -0.183637, -0.192795, -0.44241, 0.182951, 0.053441, 0.03746, -0.069377, 0.62813, -0.701476, -0.67778, -0.01554, -0.099954, 0.070871, -0.013164, -0.347127, -0.142865, -0.218336, -0.211206, 0.149653, 0.13549, 0.138704, 0.354353, 0.112245, 0.184537, 0.398258, 0.410331, 0.173259, 0.167106, 0.139183, 0.097028, 0.120186, 0.116317, 0.117619, 0.104928, 0.116634, 0.120528, 0.108464, 0.116222, 0.116419]"
CC1CC(C)C[NH+](Cc2c(O)c(=O)cc(CO)n2C2CC2)C1,"[-0.361611, 0.060576, -0.201786, 0.060576, -0.361611, -0.080167, -0.01014, -0.113802, 0.047786, 0.08969, -0.449971, 0.36738, -0.692761, -0.34481, 0.178005, 0.053021, -0.591461, -0.030282, 0.066862, -0.243207, -0.243207, -0.080167, 0.112397, 0.112397, 0.112397, 0.061944, 0.086222, 0.086222, 0.061944, 0.112397, 0.112397, 0.112397, 0.116533, 0.116533, 0.298093, 0.148428, 0.148428, 0.444561, 0.146193, 0.089485, 0.089485, 0.440304, 0.108992, 0.132567, 0.132567, 0.132567, 0.132567, 0.116533, 0.116533]"
O=C(NCc1n[nH]c(=O)c2ccccc12)C1[NH2+]CCc2[nH]cnc21,"[-0.634928, 0.540299, -0.365571, -0.034098, 0.147232, -0.216352, -0.218717, 0.516143, -0.687996, -0.075832, -0.08593, -0.076684, -0.060278, -0.124412, 0.022148, 0.00067, -0.200617, 0.005397, -0.204146, 0.112226, -0.268189, 0.140204, -0.486441, 0.036823, 0.265027, 0.103056, 0.103056, 0.383208, 0.120387, 0.12115, 0.123367, 0.13382, 0.160137, 0.364696, 0.364696, 0.116549, 0.116549, 0.118784, 0.118784, 0.377648, 0.128135]"
Cc1cn2c(N)c(-c3ccc4nc(O)oc4c3)nc2s1,"[-0.357694, 0.066902, -0.113633, -0.053857, 0.261601, -0.697285, -0.008198, 0.069782, -0.149989, -0.159489, 0.149142, -0.645983, 0.668082, -0.517574, -0.263688, 0.173467, -0.234143, -0.576906, 0.207416, -0.015502, 0.134523, 0.134523, 0.134523, 0.175432, 0.364304, 0.364304, 0.105943, 0.130878, 0.510351, 0.142769]"
O=C(NC1CC1)c1c2ccccc2nn1-c1ccccc1,"[-0.670143, 0.530035, -0.389662, 0.150222, -0.261128, -0.261128, -0.071701, -0.037592, -0.117729, -0.102502, -0.087894, -0.163222, 0.169807, -0.428658, 0.177938, 0.129816, -0.158674, -0.078459, -0.09464, -0.078459, -0.158674, 0.338963, 0.08614, 0.124926, 0.124926, 0.124926, 0.124926, 0.110666, 0.112414, 0.113402, 0.128767, 0.13011, 0.119103, 0.113964, 0.119103, 0.13011]"
COc1ccc(NC(=O)c2c(SC)nsc2SC)cc1,"[-0.128465, -0.251631, 0.252172, -0.215823, -0.158438, 0.208042, -0.411676, 0.576412, -0.639997, -0.211739, 0.198761, -0.015442, -0.345627, -0.45575, 0.194611, -0.038233, 0.06079, -0.364981, -0.158438, -0.215823, 0.105655, 0.105655, 0.105655, 0.130356, 0.129312, 0.35874, 0.150868, 0.150868, 0.150868, 0.157877, 0.157877, 0.157877, 0.129312, 0.130356]"
CCN(C(=O)N1CCCC(C(=O)[O-])C1)c1ccccc1,"[-0.356422, 0.037174, -0.279539, 0.598265, -0.707998, -0.178683, -0.018338, -0.139173, -0.133189, -0.135058, 0.713038, -0.816287, -0.848894, -0.02016, 0.20014, -0.204974, -0.083012, -0.14363, -0.083012, -0.204974, 0.111611, 0.111611, 0.111611, 0.079097, 0.079097, 0.078482, 0.078482, 0.088976, 0.088976, 0.07898, 0.07898, 0.09411, 0.080765, 0.080765, 0.12003, 0.108907, 0.105309, 0.108907, 0.12003]"
Fc1cccc(I)c1-c1nnn[n-]1,"[-0.158326, 0.290241, -0.231472, -0.0383, -0.150172, 0.059488, -0.105936, -0.117604, 0.297984, -0.377316, -0.249151, -0.249151, -0.377316, 0.157882, 0.123725, 0.125426]"
CC(C)(C)OC(=O)NCC12CCCCC1C[NH2+]C2,"[-0.433084, 0.459257, -0.433084, -0.433084, -0.390539, 0.749108, -0.673243, -0.48039, -0.027725, 0.071502, -0.179945, -0.125137, -0.123257, -0.152209, -0.034807, -0.03102, -0.184589, -0.066143, 0.125141, 0.125141, 0.125141, 0.125141, 0.125141, 0.125141, 0.125141, 0.125141, 0.125141, 0.347409, 0.081552, 0.081552, 0.081105, 0.081105, 0.07038, 0.07038, 0.067889, 0.067889, 0.079109, 0.079109, 0.066454, 0.104048, 0.104048, 0.371723, 0.371723, 0.118322, 0.118322]"
CCN1c2ccc(N)cc2N(COC)CC1(CC)CC,"[-0.361466, 0.032535, -0.213398, 0.050158, -0.177051, -0.27013, 0.289774, -0.731871, -0.337512, 0.113966, -0.223348, 0.147867, -0.293429, -0.132962, -0.106452, 0.196476, -0.149426, -0.318396, -0.149426, -0.318396, 0.104185, 0.104185, 0.104185, 0.062983, 0.062983, 0.116718, 0.125485, 0.345476, 0.345476, 0.135397, 0.057834, 0.057834, 0.096127, 0.096127, 0.096127, 0.073033, 0.073033, 0.073694, 0.073694, 0.100087, 0.100087, 0.100087, 0.073694, 0.073694, 0.100087, 0.100087, 0.100087]"
Cc1nc2scc(-c3cccnc3)n2c1CC#N,"[-0.378857, 0.204246, -0.58439, 0.225996, 0.088982, -0.271584, 0.13884, -0.00515, -0.066221, -0.132239, 0.106365, -0.404098, 0.069945, -0.068267, 0.024007, -0.222963, 0.383652, -0.542985, 0.131772, 0.131772, 0.131772, 0.208432, 0.139267, 0.136015, 0.102804, 0.105904, 0.173491, 0.173491]"
CN(C)C(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,"[-0.217736, -0.14572, -0.217736, 0.645154, -0.654006, -0.501605, 0.085447, -0.468156, 0.536079, -0.471663, 0.168015, -0.238225, 0.168015, -0.471663, 0.705638, -0.230039, -0.230039, -0.230039, 0.705638, -0.230039, -0.230039, -0.230039, 0.113975, 0.113975, 0.113975, 0.113975, 0.113975, 0.113975, 0.348718, 0.370245, 0.104807, 0.140328, 0.104807]"
Cc1nc2c(n1C(C)C)CCC(CC1CC[NH2+]CC1)C2,"[-0.423256, 0.353204, -0.667492, 0.117252, 0.034852, -0.11211, 0.228202, -0.395566, -0.395566, -0.1682, -0.150406, 0.0379, -0.197811, 0.032462, -0.197222, 0.002913, -0.208564, 0.002913, -0.197222, -0.205336, 0.139824, 0.139824, 0.139824, 0.060383, 0.120863, 0.120863, 0.120863, 0.120863, 0.120863, 0.120863, 0.088663, 0.088663, 0.081295, 0.081295, 0.054813, 0.077362, 0.077362, 0.052219, 0.093635, 0.093635, 0.099054, 0.099054, 0.376421, 0.376421, 0.099054, 0.099054, 0.093635, 0.093635, 0.089376, 0.089376]"
Cn1ncc(Br)c1NC(=O)c1ccc(F)cc1Cl,"[-0.255462, 0.158315, -0.399996, -0.040736, -0.102404, -0.060107, 0.220831, -0.419741, 0.572609, -0.59949, -0.14058, -0.044644, -0.23502, 0.338235, -0.153932, -0.293539, 0.169497, -0.096867, 0.137732, 0.137732, 0.137732, 0.152304, 0.336331, 0.134642, 0.164006, 0.182551]"
C(=[NH+]c1nc2ccccc2[nH]1)N1CCC[C@H](c2cccnc2)C1,"[0.22823, -0.334528, 0.497484, -0.608261, 0.155265, -0.172566, -0.11624, -0.106913, -0.192058, 0.15355, -0.385192, 0.023366, -0.059867, -0.134981, -0.152965, -0.029917, 0.038268, -0.094751, -0.132794, 0.097595, -0.425946, 0.048654, -0.078811, 0.174956, 0.373587, 0.126649, 0.108828, 0.108922, 0.136783, 0.398501, 0.123339, 0.123339, 0.091999, 0.091999, 0.085105, 0.085105, 0.081156, 0.131143, 0.129085, 0.091809, 0.097843, 0.111616, 0.111616]"
OC(C#CC([NH+]1CCCCC1)(C)C)(c1ccccc1)c1ccccc1,"[-0.60271, 0.3261, -0.135673, -0.155318, 0.34614, -0.040439, -0.043533, -0.146149, -0.123327, -0.150233, -0.04055, -0.42511, -0.423106, 0.006556, -0.132072, -0.092808, -0.105188, -0.094696, -0.128051, 0.026663, -0.129681, -0.096438, -0.10492, -0.091569, -0.136745, 0.441343, 0.330178, 0.114134, 0.119262, 0.08961, 0.096671, 0.07327, 0.076474, 0.103174, 0.082778, 0.097247, 0.113745, 0.153655, 0.141202, 0.144527, 0.14693, 0.138798, 0.146163, 0.107179, 0.109117, 0.107301, 0.110336, 0.109834, 0.109323, 0.107187, 0.106521, 0.106364, 0.110535]"
CC[NH2+]CCNC(=O)c1c(O)[nH]c2ccccc2c1=O,"[-0.368114, 0.050581, -0.185517, -0.033968, 0.005428, -0.39813, 0.596656, -0.696443, -0.419868, 0.532784, -0.506204, -0.389705, 0.228933, -0.201802, -0.058225, -0.118285, -0.080968, -0.126964, 0.430013, -0.631495, 0.123406, 0.123406, 0.123406, 0.099273, 0.099273, 0.357754, 0.357754, 0.103094, 0.103094, 0.090837, 0.090837, 0.320838, 0.486249, 0.402692, 0.147162, 0.117535, 0.115921, 0.108765]"
OC(C1=CCn2c1nc1ccccc21)c1ccccc1,"[-0.62235, 0.212048, -0.052846, -0.127932, -0.035298, -0.076784, 0.2813, -0.581048, 0.146535, -0.169968, -0.122297, -0.104427, -0.185055, 0.09908, 0.027676, -0.140818, -0.092966, -0.110002, -0.092966, -0.140818, 0.438261, 0.056531, 0.144326, 0.126461, 0.126461, 0.124471, 0.107679, 0.107154, 0.127815, 0.104035, 0.107352, 0.107002, 0.107352, 0.104035]"
N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O,"[-0.502128, 0.309419, -0.020483, -0.097931, -0.091328, -0.051565, -0.131408, 0.054875, -0.076663, -0.16577, 0.295326, -0.019475, -0.433579, 0.647843, -0.664659, -0.483111, 0.671857, -0.640943, 0.14165, 0.127103, 0.124188, 0.125472, 0.129778, 0.129778, 0.202873, 0.418881]"
Brc1n[nH]c2nc([S+](O)C)[nH]c(=O)c12,"[-0.038812, 0.18396, -0.298619, -0.12965, 0.361864, -0.440254, 0.288135, 0.758983, -0.516911, -0.533719, -0.371356, 0.612646, -0.608963, -0.281212, 0.393965, 0.521442, 0.231411, 0.234095, 0.237274, 0.395721]"
CC#CCS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl,"[-0.290282, -0.023548, -0.148701, -0.27367, 1.152115, -0.668594, -0.668594, -0.161486, -0.06044, -0.139753, 0.158403, -0.084624, -0.155088, 0.701809, -0.787928, -0.791857, 0.14174, -0.056709, 0.142298, 0.142298, 0.142298, 0.213308, 0.213308, 0.150383, 0.153317]"
O1N(C)[C@@H]2[C@H]([C@@H]1C)C[N@H+]1[C@H](c3[nH]c4c(cccc4)c3CC1)C2,"[-0.322143, -0.081105, -0.2748, 0.07218, -0.105857, 0.22634, -0.407996, -0.065859, -0.028171, 0.078132, 0.090653, -0.322282, 0.172772, -0.044525, -0.140084, -0.145993, -0.117264, -0.207711, -0.104781, -0.156265, -0.034113, -0.241852, 0.121743, 0.120263, 0.101187, 0.101768, 0.099234, 0.057832, 0.122724, 0.120163, 0.127259, 0.13196, 0.115624, 0.34586, 0.131316, 0.362901, 0.109291, 0.102931, 0.101965, 0.129327, 0.089673, 0.114658, 0.117121, 0.113807, 0.095958, 0.126162]"
COc1c(Br)cc(Cl)cc1C([NH3+])C1CCCOC1,"[-0.131343, -0.254126, 0.156835, 0.026236, -0.074254, -0.188772, 0.167162, -0.122325, -0.197798, -0.027869, 0.142378, -0.465195, -0.073685, -0.155387, -0.158031, 0.070428, -0.362707, 0.026964, 0.104491, 0.104491, 0.104491, 0.162957, 0.150478, 0.104138, 0.396961, 0.396961, 0.396961, 0.098715, 0.080188, 0.080188, 0.090512, 0.090512, 0.057873, 0.057873, 0.071847, 0.071847]"
CCOC(=O)c1c(C)noc1-c1c(F)cccc1Cl,"[-0.364287, 0.125148, -0.259741, 0.625875, -0.615822, -0.290019, 0.304924, -0.393296, -0.331985, -0.054998, 0.259734, -0.181147, 0.304199, -0.143027, -0.237293, -0.012761, -0.182196, 0.154703, -0.086976, 0.119034, 0.119034, 0.119034, 0.072085, 0.072085, 0.146679, 0.146679, 0.146679, 0.164152, 0.128444, 0.145057]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H]([C@H]1C)C[C@H](COC)OC2,"[-0.211387, 0.420307, -0.714472, -0.547702, 0.215578, -0.114072, 0.290374, -0.153786, -0.367384, 0.326705, -0.165274, -0.25803, -0.078752, -0.060346, 0.083332, -0.368016, -0.231476, 0.173049, -0.001571, -0.309791, -0.131284, -0.326143, -0.002944, 0.365631, 0.365631, 0.187568, 0.149744, 0.124663, 0.072002, 0.0963, 0.11636, 0.11636, 0.11636, 0.101925, 0.101925, 0.041469, 0.074059, 0.074059, 0.094379, 0.094379, 0.094379, 0.072947, 0.072947]"
CC(C)(Sc1ncc(C(F)(F)F)cc1Cl)C([NH3+])C(=O)[O-],"[-0.411076, 0.230371, -0.411076, -0.164519, 0.161703, -0.29825, 0.096393, -0.165785, 0.773138, -0.253419, -0.253419, -0.253419, -0.089294, 0.081999, -0.086212, -0.022512, -0.433236, 0.679491, -0.769056, -0.782472, 0.128474, 0.128474, 0.128474, 0.128474, 0.128474, 0.128474, 0.121626, 0.172123, 0.138975, 0.389027, 0.389027, 0.389027]"
C=CCc1c(C)nc(SCC(=O)Nc2ccccc2)[nH]c1=O,"[-0.356908, -0.024368, -0.13175, -0.195032, 0.334991, -0.397215, -0.486499, 0.367046, -0.048359, -0.295432, 0.61025, -0.639215, -0.413541, 0.238797, -0.192154, -0.086313, -0.119079, -0.086177, -0.203344, -0.382274, 0.561482, -0.685, 0.141675, 0.134748, 0.092382, 0.099485, 0.093646, 0.142664, 0.13641, 0.129756, 0.155758, 0.15698, 0.374173, 0.12094, 0.110806, 0.107002, 0.110561, 0.134958, 0.388151]"
Cc1c(C)c2c(c(C)c1N1CC[NH2+]CC1)OC(C)C(=O)N2C,"[-0.351032, 0.020452, 0.036363, -0.364528, -0.013338, 0.101592, -0.008565, -0.349597, 0.047664, -0.19519, -0.063649, -0.030345, -0.199682, -0.030345, -0.063649, -0.261673, 0.135622, -0.382481, 0.466104, -0.629092, -0.079744, -0.215893, 0.110615, 0.110615, 0.110615, 0.122816, 0.122816, 0.122816, 0.119002, 0.119002, 0.119002, 0.087261, 0.087261, 0.108577, 0.108577, 0.379975, 0.379975, 0.108577, 0.108577, 0.087261, 0.087261, 0.084573, 0.127856, 0.127856, 0.127856, 0.120755, 0.120755, 0.120755]"
CCCCC(c1nnn[n-]1)n1nnc2ccccc12,"[-0.327568, -0.067557, -0.129563, -0.174612, 0.037774, 0.270388, -0.406442, -0.243649, -0.243649, -0.406442, 0.067671, -0.115819, -0.355606, 0.126467, -0.138085, -0.102898, -0.074293, -0.156996, 0.074135, 0.096854, 0.096854, 0.096854, 0.065967, 0.065967, 0.073816, 0.073816, 0.091787, 0.091787, 0.116917, 0.134802, 0.117169, 0.11686, 0.127295]"
O=C(N1C(=O)NCC1)N1Cc2[nH]c3c(cccc3)c2CC1,"[-0.670684, 0.623974, -0.356269, 0.680318, -0.724064, -0.446448, 0.026544, -0.020072, -0.176449, -0.064301, 0.122612, -0.334342, 0.166908, -0.047917, -0.143932, -0.151413, -0.121152, -0.208, -0.105994, -0.156225, -0.025672, 0.395683, 0.076749, 0.087017, 0.100552, 0.082827, 0.116462, 0.099537, 0.36875, 0.110911, 0.10201, 0.100331, 0.128261, 0.075199, 0.101048, 0.092076, 0.095166]"
Cc1cc(C)c(C#N)c(S(=O)Cc2ccc(Cl)cc2)n1,"[-0.419861, 0.371752, -0.254251, 0.221712, -0.393526, -0.086009, 0.3305, -0.489464, 0.112525, 0.561445, -0.690872, -0.292054, 0.103018, -0.115918, -0.158289, 0.155536, -0.148831, -0.158289, -0.115918, -0.372149, 0.143001, 0.143001, 0.143001, 0.162212, 0.143615, 0.143615, 0.143615, 0.148057, 0.148057, 0.123434, 0.136951, 0.136951, 0.123434]"
P([O-])([O-])(=O)CCn1c2c(nc1CC([NH3+])C([O-])=O)cccc2,"[1.328797, -0.925273, -0.925777, -0.882664, -0.430879, 0.042967, -0.07313, 0.111735, 0.163945, -0.54699, 0.297606, -0.25279, 0.062663, -0.416728, 0.588752, -0.640472, -0.70854, -0.204343, -0.127338, -0.125082, -0.097473, 0.081804, 0.079843, 0.071724, 0.010962, 0.136477, 0.105595, 0.067771, 0.292413, 0.311641, 0.28573, 0.074617, 0.055002, 0.070004, 0.117431]"
CC1(C)CCC2(CN(C(=O)OC(C)(C)C)CC2=O)[NH2+]1,"[-0.432163, 0.36787, -0.432163, -0.213996, -0.193851, 0.143995, -0.105304, -0.217676, 0.701535, -0.663232, -0.34908, 0.460109, -0.435128, -0.435128, -0.435128, -0.163612, 0.454783, -0.45085, -0.312153, 0.138199, 0.138199, 0.138199, 0.138199, 0.138199, 0.138199, 0.117432, 0.117432, 0.121215, 0.121215, 0.113794, 0.113794, 0.12739, 0.12739, 0.12739, 0.12739, 0.12739, 0.12739, 0.12739, 0.12739, 0.12739, 0.149861, 0.149861, 0.365432, 0.365432]"
[NH3+]Cc1nc(N2CCCCCC2)nc2c1CCCC2,"[-0.421595, -0.023257, 0.229691, -0.494681, 0.478682, -0.2137, -0.009891, -0.144675, -0.122197, -0.121429, -0.143866, -0.019871, -0.534962, 0.287956, -0.119476, -0.142467, -0.12346, -0.116876, -0.198484, 0.390202, 0.404238, 0.381639, 0.127799, 0.132238, 0.081566, 0.059556, 0.073268, 0.078698, 0.06544, 0.063382, 0.067209, 0.061749, 0.082539, 0.078307, 0.071825, 0.069196, 0.082425, 0.08176, 0.075096, 0.075531, 0.075659, 0.075815, 0.097099, 0.102323]"
Oc1cc2c(cc1)CCC([NH+](C)C)C2c1ccccc1,"[-0.57595, 0.334103, -0.292398, 0.061108, 0.016638, -0.125024, -0.259342, -0.149573, -0.186857, 0.086091, 0.043114, -0.244452, -0.240767, -0.105019, 0.069383, -0.154802, -0.086787, -0.113898, -0.091292, -0.155492, 0.462713, 0.128688, 0.111234, 0.139138, 0.093666, 0.085597, 0.095181, 0.105683, 0.093957, 0.336961, 0.137982, 0.143489, 0.153565, 0.145743, 0.133613, 0.138731, 0.116015, 0.116049, 0.104273, 0.105239, 0.106235, 0.117469]"
CC(C(=O)[O-])C1(C)Sc2ccccc2NC1=O,"[-0.333308, -0.107116, 0.710981, -0.79822, -0.851226, 0.066515, -0.378929, -0.124326, -0.028581, -0.123269, -0.11422, -0.092136, -0.193009, 0.191017, -0.417639, 0.543941, -0.62489, 0.113577, 0.113577, 0.113577, 0.080184, 0.127761, 0.127761, 0.127761, 0.122527, 0.111629, 0.112244, 0.140894, 0.382923]"
CC(C(=O)NCCCn1ncccc1=O)n1ncccc1=O,"[-0.37362, 0.018076, 0.533654, -0.661143, -0.397752, 0.052044, -0.183903, -0.047981, 0.080443, -0.268744, 0.033287, -0.045108, -0.212344, 0.478584, -0.684625, 0.046928, -0.233942, 0.026799, -0.04564, -0.210148, 0.482434, -0.678113, 0.130128, 0.130128, 0.130128, 0.113717, 0.35523, 0.078586, 0.078586, 0.094302, 0.094302, 0.099354, 0.099354, 0.127017, 0.150954, 0.165653, 0.124529, 0.150954, 0.167892]"
Cc1cc(C)c2c(c1)N(C)CC2C[NH+]1CC[NH2+]CC1,"[-0.368211, 0.176922, -0.276458, 0.134357, -0.369439, -0.098994, 0.141343, -0.285366, -0.183811, -0.224298, -0.056852, -0.039342, -0.087354, -0.003481, -0.090415, -0.040944, -0.195644, -0.040944, -0.090415, 0.117258, 0.117258, 0.117258, 0.111225, 0.122091, 0.122091, 0.122091, 0.12324, 0.103055, 0.103055, 0.103055, 0.08439, 0.08439, 0.094238, 0.119888, 0.119888, 0.315317, 0.153257, 0.153257, 0.137308, 0.137308, 0.378648, 0.378648, 0.137308, 0.137308, 0.153257, 0.153257]"
Clc1cc(C2=NN(C(=S)N(CC)CC)CC2)ccc1,"[-0.142839, 0.161329, -0.193385, 0.044179, 0.222162, -0.34853, -0.031273, 0.331315, -0.714187, -0.063806, 0.028324, -0.350764, 0.0166, -0.35463, -0.032998, -0.208598, -0.135524, -0.063188, -0.159309, 0.135381, 0.075131, 0.087597, 0.113872, 0.126069, 0.111529, 0.100611, 0.080083, 0.123298, 0.114574, 0.108652, 0.087221, 0.102385, 0.123295, 0.123236, 0.122216, 0.119422, 0.140552]"
O=C1N(C)c2n(C)nc(CC)c2C(c2ccccc2)[NH2+]C1,"[-0.609286, 0.536084, -0.126657, -0.223778, 0.142525, 0.155421, -0.256535, -0.437411, 0.180384, -0.121511, -0.31349, -0.223249, 0.108507, 0.023504, -0.137684, -0.088996, -0.09124, -0.084385, -0.137598, -0.205652, -0.145769, 0.120779, 0.12762, 0.144565, 0.136627, 0.139853, 0.126552, 0.095002, 0.084807, 0.099002, 0.109279, 0.099855, 0.12568, 0.124331, 0.111904, 0.111273, 0.110548, 0.120343, 0.368509, 0.38017, 0.165951, 0.154166]"
CCC(C)NS(=O)(=O)c1cccc2c1CC[NH2+]C2,"[-0.324258, -0.129348, 0.231208, -0.400559, -0.568571, 1.213633, -0.655848, -0.655848, -0.162785, -0.086492, -0.083963, -0.11104, 0.03308, 0.075025, -0.208572, 0.002875, -0.183535, -0.049393, 0.102542, 0.102542, 0.102542, 0.080166, 0.080166, 0.051219, 0.117075, 0.117075, 0.117075, 0.363969, 0.114076, 0.127559, 0.12656, 0.114991, 0.114991, 0.113763, 0.113763, 0.371821, 0.371821, 0.130337, 0.130337]"
CCN1CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C,"[-0.354483, 0.032993, -0.139934, -0.069777, 0.036694, -0.358866, -0.047495, -0.059049, 0.399437, -0.596417, 0.294044, -0.19692, 0.549426, -0.681442, -0.492609, 0.660441, -0.701227, -0.135643, -0.195246, 0.111054, 0.111054, 0.111054, 0.077735, 0.077735, 0.09142, 0.09142, 0.072446, 0.114431, 0.114431, 0.114431, 0.091846, 0.091846, 0.40915, 0.125339, 0.125339, 0.125339]"
CC1(CCc2ccc(O)cc2)NC(N)=Nc2nc3ccccc3n21,"[-0.440882, 0.432387, -0.243623, -0.15948, 0.071245, -0.129113, -0.255725, 0.325527, -0.580386, -0.238621, -0.136429, -0.517599, 0.653503, -0.676815, -0.752725, 0.502057, -0.697267, 0.16469, -0.178611, -0.126312, -0.118021, -0.186231, 0.116083, -0.220861, 0.150655, 0.137025, 0.141165, 0.101742, 0.105195, 0.079274, 0.086404, 0.114406, 0.137948, 0.462031, 0.130174, 0.1149, 0.383421, 0.393157, 0.398336, 0.123264, 0.104275, 0.107082, 0.122752]"
CCN(CC)C(=O)C1CC([NH3+])CN1C(=O)c1cc(O)c(C)c(O)c1,"[-0.353353, 0.020893, -0.15176, 0.020893, -0.353353, 0.455587, -0.629739, 0.013439, -0.23827, 0.212857, -0.481505, -0.102155, -0.167385, 0.524552, -0.654868, 0.002381, -0.309281, 0.302044, -0.54257, -0.108016, -0.345196, 0.302044, -0.54257, -0.309281, 0.113315, 0.113315, 0.113315, 0.07929, 0.07929, 0.07929, 0.07929, 0.113315, 0.113315, 0.113315, 0.09502, 0.127937, 0.127937, 0.097361, 0.401943, 0.401943, 0.401943, 0.104165, 0.104165, 0.145234, 0.458124, 0.122812, 0.122812, 0.122812, 0.458124, 0.145234]"
Cc1cc(NCc2c[nH]nc2-c2ccccc2F)no1,"[-0.417095, 0.337052, -0.413584, 0.375408, -0.396274, 0.026377, -0.084889, -0.061204, -0.072173, -0.421581, 0.113602, -0.074914, -0.103978, -0.12272, -0.064201, -0.230578, 0.255301, -0.149856, -0.495241, -0.125483, 0.148261, 0.148261, 0.148261, 0.196973, 0.348365, 0.06757, 0.06757, 0.144228, 0.36329, 0.116663, 0.113988, 0.116259, 0.146342]"
Clc1ncc(CN2[C]([C](SC#N)[N+]([O-])=O)NCC2)cc1,"[-0.14039, 0.311353, -0.430201, 0.085365, 0.022946, -0.071406, -0.103078, 0.348674, -0.235005, 0.089887, 0.247494, -0.456888, 0.618033, -0.523671, -0.585575, -0.32604, 0.024779, -0.049965, -0.061293, -0.192417, 0.118336, 0.108898, 0.108898, 0.376475, 0.096952, 0.096952, 0.104552, 0.104552, 0.147315, 0.164465]"
Cn1c(C(=O)[O-])c(Br)c2ncc(C#N)cc12,"[-0.219568, 0.033623, -0.002529, 0.675717, -0.770762, -0.792157, -0.082132, -0.0751, 0.133109, -0.39469, 0.07691, -0.012954, 0.32583, -0.522629, -0.124099, 0.081812, 0.127655, 0.127655, 0.127655, 0.115366, 0.171287]"
CNc1nc2c(C(O)c3cccnc3)c(C)c(O)c(C)c2s1,"[-0.165569, -0.305618, 0.336857, -0.575668, 0.145927, -0.116337, 0.210503, -0.612757, -0.009956, -0.068778, -0.133933, 0.096915, -0.433752, 0.066476, 0.009869, -0.357942, 0.187307, -0.528467, 9.1e-05, -0.355794, -0.084147, -0.045934, 0.104684, 0.104684, 0.104684, 0.35799, 0.063253, 0.407316, 0.118264, 0.125237, 0.089524, 0.092887, 0.118663, 0.118663, 0.118663, 0.428105, 0.129363, 0.129363, 0.129363]"
S(=O)(=O)(NC(=S)NC1CCCCC1)c1sccc1,"[1.247871, -0.62818, -0.62818, -0.538402, 0.512929, -0.73856, -0.355303, 0.172959, -0.186565, -0.119306, -0.130331, -0.119306, -0.186565, -0.255663, 0.190712, -0.135571, -0.108748, -0.04925, 0.381996, 0.357264, 0.04892, 0.083343, 0.083343, 0.071588, 0.071588, 0.06897, 0.06897, 0.071588, 0.071588, 0.083343, 0.083343, 0.195675, 0.153731, 0.160208]"
CC([NH2+]C1CCCC1)(C(=O)[O-])c1c(F)cccc1F,"[-0.409429, 0.170115, -0.277264, 0.160321, -0.182089, -0.109171, -0.109171, -0.182089, 0.644277, -0.759188, -0.767345, -0.235803, 0.286559, -0.131269, -0.250281, -0.014598, -0.250281, 0.286559, -0.131269, 0.138425, 0.138425, 0.138425, 0.34579, 0.34579, 0.0733, 0.091736, 0.091736, 0.068963, 0.068963, 0.068963, 0.068963, 0.091736, 0.091736, 0.155165, 0.128133, 0.155165]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@](OC)(C)C1,"[1.186834, -0.676729, -0.676729, -0.153571, 0.017013, -0.16941, 0.175156, -0.379335, -0.095661, 0.607122, -0.660933, -0.762426, 0.72223, -0.702402, -0.702402, -0.089325, 0.336244, -0.323723, -0.125084, -0.437541, -0.436256, 0.131347, 0.130909, 0.130909, 0.130909, 0.390402, 0.390402, 0.390402, 0.390402, 0.145905, 0.101015, 0.101015, 0.101015, 0.139521, 0.139521, 0.139521, 0.196869, 0.196869]"
Cc1[nH]nc2c1NC(c1nc(-c3ccccc3)cs1)NC2=O,"[-0.383219, 0.161896, -0.106937, -0.365276, -0.071137, 0.056542, -0.44522, 0.241747, 0.119598, -0.43389, 0.182616, 0.04011, -0.134156, -0.09747, -0.102531, -0.09747, -0.134156, -0.265978, 0.08104, -0.446853, 0.560849, -0.70719, 0.136568, 0.136568, 0.136568, 0.369678, 0.342918, 0.120042, 0.108651, 0.109828, 0.105086, 0.109828, 0.108651, 0.184822, 0.377875]"
Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC1CC(O)C(CO)C1,"[-0.256185, 0.2313, -0.418382, 0.149473, 0.017254, -0.088352, -0.232458, 0.297168, -0.171051, -0.234044, -0.095615, -0.285788, -0.026529, 0.535626, -0.667576, -0.414402, 0.198554, -0.2479, 0.253472, -0.663377, -0.088479, 0.100185, -0.632876, -0.215589, 0.129543, 0.138279, 0.122755, 0.104188, 0.151259, 0.149896, 0.122859, 0.173346, 0.343479, 0.058359, 0.09949, 0.099486, 0.029784, 0.403552, 0.081103, 0.061227, 0.050099, 0.445611, 0.098632, 0.092624]"
P([O-])([O-])(=O)/C=C/c1nc2c(nc1CC([NH3+])C([O-])=O)cccc2,"[1.351599, -0.987126, -0.987126, -1.015965, -0.34457, -0.131141, 0.198907, -0.381022, 0.163533, 0.159641, -0.372581, 0.205376, -0.234603, 0.063521, -0.426491, 0.630665, -0.738443, -0.726154, -0.163126, -0.086773, -0.083328, -0.163509, 0.13382, 0.115322, 0.116338, 0.116338, 0.086715, 0.343761, 0.343761, 0.343761, 0.122057, 0.112751, 0.112751, 0.121344]"
Nn1c(-c2cccc(O)c2)nnc1-c1cccc(O)c1,"[-0.557607, 0.122839, 0.208017, 0.043199, -0.167599, -0.062774, -0.232796, 0.344388, -0.561748, -0.267292, -0.398604, -0.398604, 0.208017, 0.043199, -0.167599, -0.062774, -0.232796, 0.344388, -0.561748, -0.267292, 0.338234, 0.338234, 0.111099, 0.116259, 0.139329, 0.46507, 0.142606, 0.111099, 0.116259, 0.139329, 0.46507, 0.142606]"
O=C(OC(C)(C)C)N1[C@@H]2C(=O)N3C(=COCC3)[C@H]1C=C2,"[-0.644781, 0.708914, -0.349356, 0.454606, -0.43076, -0.43076, -0.43076, -0.317202, 0.019133, 0.485639, -0.646955, -0.152527, -0.000565, -0.029357, -0.233232, 0.036379, -0.046906, 0.081235, -0.146525, -0.14805, 0.127062, 0.127062, 0.127062, 0.127062, 0.127062, 0.127062, 0.127062, 0.127062, 0.127062, 0.120581, 0.139639, 0.0942, 0.0942, 0.105768, 0.105768, 0.115311, 0.149399, 0.153405]"
Nc1cc(N)nc(SCc2sccc2Br)n1,"[-0.745656, 0.524892, -0.429864, 0.524892, -0.745656, -0.58191, 0.402109, -0.111232, -0.15782, -0.013565, 0.087781, -0.170017, -0.160414, 0.036669, -0.096502, -0.58191, 0.371262, 0.371262, 0.168313, 0.371262, 0.371262, 0.121538, 0.121538, 0.174175, 0.147592]"
N#Cc1ccc(N2CC=C(c3ccccc3)CC2)o1,"[-0.558542, 0.287206, 0.076483, -0.133783, -0.334507, 0.352928, -0.148846, -0.00112, -0.195247, 0.048804, 0.059016, -0.148446, -0.095385, -0.11267, -0.095385, -0.148446, -0.181413, -0.015479, -0.212086, 0.172782, 0.169884, 0.088637, 0.088637, 0.122013, 0.108702, 0.10613, 0.105954, 0.10613, 0.108702, 0.099276, 0.099276, 0.090397, 0.090397]"
CN1CC(CCC(=O)[O-])(c2cccnc2)CCC1=O,"[-0.221508, -0.084103, -0.089307, 0.087737, -0.167193, -0.273724, 0.750361, -0.860726, -0.833576, 0.011616, -0.091143, -0.135505, 0.096568, -0.432513, 0.06927, -0.165315, -0.260427, 0.54385, -0.719718, 0.114705, 0.114705, 0.114705, 0.090562, 0.090562, 0.082813, 0.082813, 0.102121, 0.102121, 0.130767, 0.128775, 0.091914, 0.092248, 0.094963, 0.094963, 0.123312, 0.123312]"
CCC(C#N)(CC)C(=O)Nc1cc(F)cc(F)c1F,"[-0.323907, -0.121574, -0.017637, 0.346042, -0.514416, -0.122001, -0.329207, 0.537847, -0.606232, -0.393194, 0.186327, -0.329071, 0.331783, -0.158471, -0.359256, 0.225831, -0.130183, 0.059364, -0.107882, 0.111787, 0.111787, 0.111787, 0.102594, 0.102594, 0.102594, 0.102594, 0.111787, 0.111787, 0.111787, 0.35563, 0.18759, 0.201516]"
ClC1=C(OCCOC)C(=O)c2c(cccc2)C1=O,"[-0.06362, -0.092391, 0.139058, -0.171766, 0.027433, 0.037318, -0.313079, -0.128262, 0.379883, -0.426289, -0.055994, -0.042787, -0.078402, -0.06387, -0.070784, -0.075326, 0.415866, -0.530785, 0.097636, 0.097636, 0.069922, 0.069922, 0.093413, 0.093413, 0.093413, 0.12301, 0.126178, 0.126178, 0.123073]"
[NH3+]CC1(CCc2ccc(Br)cc2)CC1,"[-0.443455, -0.003908, 0.113716, -0.161961, -0.167488, 0.107402, -0.136511, -0.141754, 0.102103, -0.159778, -0.141754, -0.136511, -0.274269, -0.274269, 0.398974, 0.398974, 0.398974, 0.098277, 0.098277, 0.078823, 0.078823, 0.087954, 0.087954, 0.122009, 0.127968, 0.127968, 0.122009, 0.122864, 0.122864, 0.122864, 0.122864]"
CC1(C)CC2=C(CO1)C(c1ccc(Cl)cc1)=NC(=O)C2C#N,"[-0.433854, 0.393961, -0.433854, -0.297964, 0.173686, -0.121939, 0.044051, -0.361367, 0.341522, -0.007103, -0.102371, -0.149862, 0.158502, -0.142984, -0.149862, -0.102371, -0.55352, 0.626784, -0.570276, -0.214829, 0.363893, -0.489203, 0.128199, 0.128199, 0.128199, 0.128199, 0.128199, 0.128199, 0.13752, 0.13752, 0.083453, 0.083453, 0.141187, 0.141458, 0.141458, 0.141187, 0.252527]"
CCn1nc(C)c2c1cnn2C(=O)c1cc(C)nn1C,"[-0.352393, 0.0015, 0.154087, -0.439368, 0.203515, -0.379533, -0.042961, 0.000381, -0.025237, -0.273998, 0.04404, 0.469113, -0.510782, -0.034989, -0.28518, 0.258783, -0.385688, -0.419339, 0.238929, -0.257715, 0.116573, 0.116573, 0.116573, 0.096657, 0.096657, 0.130685, 0.130685, 0.130685, 0.163311, 0.146373, 0.133292, 0.133292, 0.133292, 0.13073, 0.13073, 0.13073]"
O=C1CCCN1C1C2CC3CC1CC(C2)C3N1CCCC1=O,"[-0.714403, 0.549998, -0.264963, -0.122032, -0.018479, -0.179927, 0.073216, -0.013841, -0.189222, -0.013841, -0.189222, -0.013841, -0.189222, -0.013841, -0.189222, 0.073216, -0.179927, -0.018479, -0.122032, -0.264963, 0.549998, -0.714403, 0.122939, 0.122939, 0.087227, 0.087227, 0.076137, 0.076137, 0.049335, 0.067244, 0.081572, 0.081572, 0.067244, 0.081572, 0.081572, 0.067244, 0.081572, 0.081572, 0.067244, 0.081572, 0.081572, 0.049335, 0.076137, 0.076137, 0.087227, 0.087227, 0.122939, 0.122939]"
S(C1=C[C@H]2[C@H](C=C1)N[C](NC(=O)OC)[N]2)CCC,"[-0.214648, 0.064163, -0.167672, 0.144352, 0.135404, -0.136694, -0.157761, -0.51154, 0.567305, -0.494884, 0.771043, -0.664958, -0.283944, -0.123864, -0.667243, -0.126791, -0.062493, -0.324578, 0.136801, 0.06269, 0.058065, 0.128022, 0.112784, 0.361581, 0.39944, 0.114348, 0.114348, 0.114348, 0.098753, 0.098753, 0.072881, 0.072881, 0.103035, 0.103035, 0.103035]"
CC(C)c1nn(-c2ccccc2)cc1C[NH+](C)CC(F)F,"[-0.351287, 0.07589, -0.356029, 0.130861, -0.387914, 0.151661, 0.144048, -0.177306, -0.074585, -0.118621, -0.076813, -0.193703, -0.103382, -0.109167, -0.065072, 0.056983, -0.257176, -0.195458, 0.431914, -0.227481, -0.236914, 0.107182, 0.10981, 0.106137, 0.067248, 0.105478, 0.103783, 0.112484, 0.114093, 0.114419, 0.109413, 0.11384, 0.142535, 0.174237, 0.142916, 0.139136, 0.320911, 0.149753, 0.128845, 0.165791, 0.168833, 0.162117, 0.080593]"
S=C(N1CCCC1)C(=O)Nc1c(C)cc(OC)c(C)c1,"[-0.611943, 0.142258, 0.043498, -0.034527, -0.137399, -0.137399, -0.034527, 0.514894, -0.619879, -0.391503, 0.142285, 0.094632, -0.365288, -0.299402, 0.197772, -0.223015, -0.13588, 0.054111, -0.355756, -0.233, 0.093287, 0.093287, 0.090741, 0.090741, 0.090741, 0.090741, 0.093287, 0.093287, 0.347866, 0.125043, 0.125043, 0.125043, 0.130373, 0.106386, 0.106386, 0.106386, 0.116836, 0.116836, 0.116836, 0.130921]"
NS(=O)(=O)c1cc(C(F)(F)F)cnc1Cl,"[-0.815973, 1.278193, -0.63683, -0.63683, -0.204162, 0.00089, -0.162975, 0.769831, -0.250344, -0.250344, -0.250344, 0.14205, -0.36853, 0.316732, -0.075372, 0.413504, 0.413504, 0.16578, 0.151221]"
CCOC(=O)C1CCCN(c2cc(C)nn3cnnc23)C1,"[-0.364221, 0.124873, -0.293058, 0.628423, -0.614966, -0.140303, -0.132711, -0.14467, -0.018617, -0.062407, 0.171325, -0.359437, 0.327556, -0.39653, -0.440739, 0.176132, 0.052231, -0.350159, -0.346358, 0.157765, -0.052192, 0.11706, 0.120681, 0.117151, 0.072759, 0.069478, 0.118945, 0.08508, 0.086903, 0.086923, 0.103074, 0.072397, 0.074542, 0.169808, 0.140244, 0.13932, 0.129095, 0.176654, 0.111525, 0.086422]"
COC(CNC(=O)c1cnn2ccn(C)c12)c1cccs1,"[-0.128524, -0.286172, 0.140585, -0.033117, -0.396666, 0.5704, -0.676889, -0.281693, 0.005373, -0.444338, 0.161259, -0.148966, -0.115901, 0.027891, -0.217477, 0.176336, -0.045375, -0.167976, -0.115543, -0.199747, 0.047698, 0.09266, 0.09266, 0.09266, 0.06631, 0.089382, 0.089382, 0.323849, 0.147972, 0.176166, 0.167052, 0.12359, 0.12359, 0.12359, 0.132105, 0.126866, 0.161009]"
FC(F)(F)c1nc(O[C@@H](c2oncc2)CC[NH3+])c(C#N)cc1,"[-0.247173, 0.733636, -0.237611, -0.246421, 0.08765, -0.392597, 0.41259, -0.247943, 0.137933, 0.188208, -0.071361, -0.301063, 0.061269, -0.268178, -0.232388, 0.062871, -0.434298, -0.093873, 0.338714, -0.48535, -0.001636, -0.167021, 0.098676, 0.166761, 0.186993, 0.122399, 0.115758, 0.1111, 0.089647, 0.392587, 0.393086, 0.401302, 0.162573, 0.163159]"
N#Cc1c(-c2ccccc2)nn2c(=O)cc(O)[nH]c12,"[-0.531007, 0.365119, -0.224447, 0.18212, 0.034894, -0.122402, -0.089219, -0.091524, -0.089219, -0.122402, -0.375216, -0.00663, 0.569521, -0.641182, -0.531097, 0.5488, -0.498535, -0.362688, 0.305034, 0.11183, 0.114403, 0.112948, 0.114403, 0.11183, 0.215519, 0.495523, 0.403624]"
COc1cc(CC(C)C(C)O)cc(OC)c1OC,"[-0.128164, -0.223405, 0.185074, -0.322412, 0.160319, -0.199057, 0.002505, -0.358458, 0.275658, -0.413324, -0.672214, -0.322412, 0.185074, -0.223405, -0.128164, 0.002452, -0.278141, -0.126781, 0.107273, 0.107273, 0.107273, 0.129654, 0.089392, 0.089392, 0.053781, 0.10889, 0.10889, 0.10889, 0.039065, 0.119679, 0.119679, 0.119679, 0.421875, 0.129654, 0.107273, 0.107273, 0.107273, 0.100899, 0.100899, 0.100899]"
O=C(O[NH+]=C(c1ccc(-c2ccccc2)cc1)C)N(C)C,"[-0.594043, 0.628481, -0.164102, -0.07281, 0.384949, -0.026881, -0.105351, -0.127893, 0.082153, 0.048703, -0.141001, -0.091614, -0.10525, -0.094583, -0.138411, -0.130613, -0.103509, -0.45477, -0.105161, -0.216905, -0.227401, 0.368, 0.139684, 0.123179, 0.112645, 0.109321, 0.109521, 0.110116, 0.112017, 0.127415, 0.139987, 0.190628, 0.195336, 0.173678, 0.127719, 0.125207, 0.119616, 0.134068, 0.121882, 0.115991]"
COC(=O)C([NH2+]Cc1ncc(-c2ccc(C#N)cc2)o1)C(C)(C)C,"[-0.137088, -0.21572, 0.587349, -0.555481, -0.086125, -0.182496, -0.122848, 0.394145, -0.455354, -0.066703, 0.140017, 0.048854, -0.117987, -0.09796, 0.027922, 0.326431, -0.524358, -0.09796, -0.117987, -0.191772, 0.245868, -0.403966, -0.403966, -0.403966, 0.120718, 0.120718, 0.120718, 0.162888, 0.339201, 0.339201, 0.181342, 0.181342, 0.166422, 0.134308, 0.142224, 0.142224, 0.134308, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506]"
Cn1cnc2nc(SCc3ccccc3)[nH]c(=O)c12,"[-0.237212, 0.101007, 0.153415, -0.572154, 0.344558, -0.507595, 0.373939, -0.085419, -0.172169, 0.104712, -0.148063, -0.094066, -0.101713, -0.094066, -0.148063, -0.388235, 0.552379, -0.657614, -0.163647, 0.131041, 0.131041, 0.131041, 0.164279, 0.117503, 0.117503, 0.115074, 0.10836, 0.109397, 0.10836, 0.115074, 0.39133]"
Cc1ccc(S(=O)(=O)NC(=O)NS(N)(=O)=O)cc1,"[-0.385735, 0.200238, -0.154075, -0.062859, -0.152186, 1.241772, -0.617477, -0.611955, -0.617687, 0.782216, -0.657967, -0.625757, 1.406143, -0.831137, -0.63399, -0.607412, -0.06555, -0.154025, 0.127231, 0.127284, 0.132754, 0.133001, 0.127087, 0.356708, 0.418224, 0.431272, 0.427771, 0.133785, 0.132326]"
O=C1C2=C(OC(N)=C(C#N)C2c2ccccc2)CN(c2ccccc2)C1,"[-0.554578, 0.477772, -0.221372, 0.279159, -0.204122, 0.468761, -0.64575, -0.29672, 0.380302, -0.632703, 0.015704, 0.062162, -0.159715, -0.093368, -0.106474, -0.090638, -0.149867, -0.127312, -0.201634, 0.176153, -0.193081, -0.082391, -0.129312, -0.080368, -0.201421, -0.166346, 0.396361, 0.405784, 0.089222, 0.111616, 0.107755, 0.105184, 0.107597, 0.108707, 0.112931, 0.132479, 0.126835, 0.106738, 0.10624, 0.107775, 0.122645, 0.108824, 0.120467]"
Cc1nc(N)c(Cl)c(C)c1I,"[-0.403342, 0.315583, -0.535934, 0.409043, -0.671623, -0.081124, -0.089378, 0.148228, -0.370344, -0.16067, -0.083868, 0.129409, 0.129409, 0.129409, 0.373758, 0.373758, 0.129229, 0.129229, 0.129229]"
c1cc(Cc2ccn3c2C[NH2+]CC3)c2c(c1)OCO2,"[-0.103835, -0.185565, 0.017298, -0.156977, -0.016365, -0.299212, -0.121382, 0.005779, 0.010891, -0.033475, -0.194126, -0.016086, -0.057473, 0.097275, 0.160028, -0.21463, -0.284061, 0.22498, -0.266007, 0.107237, 0.112621, 0.100291, 0.100291, 0.139255, 0.129459, 0.113513, 0.113513, 0.373497, 0.373497, 0.122297, 0.122297, 0.106838, 0.106838, 0.139511, 0.085996, 0.085996]"
CNc1cc(C)nc(N2C3CCC2CN(C)C(=O)C3)n1,"[-0.1624, -0.34971, 0.443726, -0.429476, 0.399736, -0.407683, -0.60997, 0.523812, -0.249518, 0.153101, -0.179844, -0.178364, 0.112733, -0.093093, -0.083791, -0.22581, 0.539527, -0.717519, -0.315244, -0.635382, 0.101242, 0.101242, 0.101242, 0.332787, 0.141292, 0.132234, 0.132234, 0.132234, 0.064308, 0.091907, 0.091907, 0.091869, 0.091869, 0.061881, 0.098098, 0.098098, 0.113743, 0.113743, 0.113743, 0.129748, 0.129748]"
N#Cc1c(N2CCOCC2)nsc1-c1ccccc1Cl,"[-0.508504, 0.336748, -0.142734, 0.337497, -0.153981, -0.067871, 0.039574, -0.344703, 0.039574, -0.067871, -0.51857, 0.251145, 0.012319, -0.004536, -0.105435, -0.095684, -0.057457, -0.158906, 0.118549, -0.112028, 0.093384, 0.093384, 0.078863, 0.078863, 0.078863, 0.078863, 0.093384, 0.093384, 0.128348, 0.12063, 0.119496, 0.145412]"
S(=O)(=O)(N[NH+]=C1[C@@H]2[C@@H]3[C@@H]([C@H](C2)CC3)C1)c1ccc(C)cc1,"[1.169042, -0.586517, -0.588832, -0.415631, -0.064496, 0.307231, -0.092636, -0.02615, -0.030576, -0.006539, -0.181586, -0.165973, -0.150176, -0.265523, -0.147316, -0.054902, -0.153706, 0.211173, -0.391066, -0.150038, -0.053239, 0.342481, 0.378662, 0.114613, 0.078224, 0.086934, 0.069295, 0.091387, 0.104613, 0.077766, 0.07729, 0.083573, 0.079026, 0.154379, 0.154236, 0.136372, 0.136244, 0.138326, 0.132233, 0.129883, 0.137818, 0.134099]"
O=C(C[NH+]1CC[NH+](Cc2csc3c(F)cccc23)CC1)NC1CC1,"[-0.652138, 0.569628, -0.210814, 0.01585, -0.073933, -0.073821, -0.006767, -0.086372, 0.004501, -0.203889, 0.084478, -0.130102, 0.266705, -0.152902, -0.238192, -0.06432, -0.165356, 0.036008, -0.075315, -0.082377, -0.416931, 0.147946, -0.260171, -0.264552, 0.179683, 0.179683, 0.339017, 0.147659, 0.147659, 0.145178, 0.145178, 0.33711, 0.142652, 0.142652, 0.199614, 0.15366, 0.117453, 0.129999, 0.145178, 0.145178, 0.147659, 0.147659, 0.371029, 0.07456, 0.123594, 0.123594, 0.123594, 0.123594]"
CC(C)C1C(=O)CC(c2ccco2)[NH2+]C1c1ccco1,"[-0.370256, 0.119148, -0.370256, -0.196531, 0.535554, -0.523739, -0.327776, 0.100227, 0.134168, -0.226099, -0.20235, 0.02791, -0.1579, -0.262261, 0.087418, 0.146229, -0.226658, -0.202083, 0.022676, -0.165941, 0.105822, 0.105822, 0.105822, 0.050139, 0.105822, 0.105822, 0.105822, 0.142779, 0.15178, 0.15178, 0.150079, 0.166988, 0.150037, 0.133847, 0.362072, 0.362072, 0.144428, 0.173699, 0.150037, 0.133847]"
O=C1c2ccccc2C2(O)Nc3nonc3NC12O,"[-0.470849, 0.369325, -0.084718, -0.064916, -0.098027, -0.047173, -0.121428, -0.008619, 0.364815, -0.611319, -0.425998, 0.271939, -0.399196, 0.028314, -0.376493, 0.266589, -0.431704, 0.260526, -0.578792, 0.123954, 0.121025, 0.123357, 0.138487, 0.445232, 0.37375, 0.373698, 0.458219]"
Cc1nc(N2CCCCC2)sc1C1Sc2ccccc2NC1=O,"[-0.379482, 0.257296, -0.586789, 0.293327, -0.11483, -0.010324, -0.144176, -0.12047, -0.144176, -0.010324, -0.055934, -0.140965, -0.124017, -0.097564, -0.033892, -0.128161, -0.111813, -0.094305, -0.192213, 0.192708, -0.402458, 0.585708, -0.647646, 0.130702, 0.130702, 0.130702, 0.077583, 0.077583, 0.085517, 0.085517, 0.070989, 0.070989, 0.085517, 0.085517, 0.077583, 0.077583, 0.161901, 0.123989, 0.11199, 0.111924, 0.140962, 0.373249]"
C[NH+]1CC[NH+](C2CCc3ccccc3C2(C)[NH3+])CC1,"[-0.25453, 0.045512, -0.079856, -0.091253, -0.020845, 0.016801, -0.183392, -0.182034, 0.076434, -0.155426, -0.081231, -0.107237, -0.124408, -0.057752, 0.275199, -0.47277, -0.502176, -0.091253, -0.079856, 0.147956, 0.147956, 0.147956, 0.345018, 0.151546, 0.151546, 0.154022, 0.154022, 0.320133, 0.134271, 0.113896, 0.113896, 0.109991, 0.109991, 0.117018, 0.110865, 0.111432, 0.12308, 0.16431, 0.16431, 0.16431, 0.40047, 0.40047, 0.40047, 0.154022, 0.154022, 0.151546, 0.151546]"
CC(C)N(CCCO)S(=O)(=O)C=Cc1ccccc1,"[-0.394091, 0.237946, -0.394091, -0.343435, -0.004917, -0.208427, 0.143742, -0.656248, 1.192749, -0.647986, -0.647986, -0.34762, -0.007412, 0.083811, -0.136812, -0.094109, -0.091283, -0.094109, -0.136812, 0.119261, 0.119261, 0.119261, 0.047365, 0.119261, 0.119261, 0.119261, 0.084169, 0.084169, 0.085722, 0.085722, 0.05324, 0.05324, 0.437277, 0.197654, 0.128339, 0.120383, 0.112151, 0.109565, 0.112151, 0.120383]"
Cc1nc2c3ccccc3nc(SC(CCO)C(=O)[O-])n2n1,"[-0.419811, 0.449045, -0.570608, 0.3022, -0.076695, -0.094557, -0.09879, -0.067428, -0.168574, 0.222987, -0.419857, 0.275348, -0.076732, -0.100751, -0.198001, 0.141981, -0.643039, 0.710205, -0.793389, -0.809358, 0.072399, -0.42805, 0.151407, 0.151407, 0.151407, 0.117089, 0.120576, 0.118763, 0.135219, 0.101789, 0.096862, 0.096862, 0.056396, 0.056396, 0.437303]"
C#CCC(OC(=O)c1cnc(C2CCCO2)s1)C1CC1,"[-0.431138, 0.030156, -0.168057, 0.200608, -0.294784, 0.626164, -0.608541, -0.200299, 0.08053, -0.411419, 0.155089, 0.164111, -0.17558, -0.149821, 0.080245, -0.355815, 0.102867, -0.073809, -0.229559, -0.229559, 0.28051, 0.129085, 0.129085, 0.065956, 0.150069, 0.086393, 0.098513, 0.098513, 0.089677, 0.089677, 0.057283, 0.057283, 0.10046, 0.114028, 0.114028, 0.114028, 0.114028]"
O=C([O-])c1[nH]nc2c1C(CO)Cc1snnc1-2,"[-0.824697, 0.669928, -0.760691, -0.023379, -0.082955, -0.368116, 0.087913, -0.069527, 0.002371, 0.10272, -0.624582, -0.173031, 0.014078, 0.18166, -0.239438, -0.161701, 0.074169, 0.34871, 0.076597, 0.056334, 0.056334, 0.431782, 0.11276, 0.11276]"
CC1CCN(c2ccc(=O)n(C(C)C(=O)N3CC[NH2+]CC3)c2)CC1,"[-0.369617, 0.087205, -0.182371, -0.024292, -0.24504, 0.094485, -0.080992, -0.263953, 0.501954, -0.693753, -0.083705, 0.049236, -0.371141, 0.476256, -0.647022, -0.146687, -0.061831, -0.027896, -0.196042, -0.027896, -0.061831, -0.08522, -0.024292, -0.182371, 0.103344, 0.103344, 0.103344, 0.043835, 0.082463, 0.082463, 0.066602, 0.066602, 0.133895, 0.147378, 0.136036, 0.125125, 0.125125, 0.125125, 0.108301, 0.108301, 0.123264, 0.123264, 0.376917, 0.376917, 0.123264, 0.123264, 0.108301, 0.108301, 0.143905, 0.066602, 0.066602, 0.082463, 0.082463]"
CCN(CCC(=O)[O-])c1cc2ccccc2c(=O)[nH]1,"[-0.356827, 0.029895, -0.189912, -0.002209, -0.309649, 0.733412, -0.834131, -0.758902, 0.3425, -0.402233, 0.143529, -0.162662, -0.074877, -0.130597, -0.092229, -0.138589, 0.549238, -0.717648, -0.398146, 0.111034, 0.111034, 0.111034, 0.076582, 0.076582, 0.088377, 0.088377, 0.120855, 0.120855, 0.136768, 0.113882, 0.110137, 0.10643, 0.105313, 0.292779]"
CC(C)(C)OC(=O)NC(C)(C)C1[NH2+]CCc2ccccc21,"[-0.432144, 0.455786, -0.432144, -0.432144, -0.393938, 0.758838, -0.645702, -0.53029, 0.338421, -0.434607, -0.434607, 0.019401, -0.198203, -0.009762, -0.19174, 0.063668, -0.155943, -0.09526, -0.104592, -0.137247, 0.000131, 0.124003, 0.124003, 0.124003, 0.124003, 0.124003, 0.124003, 0.124003, 0.124003, 0.124003, 0.349854, 0.127694, 0.127694, 0.127694, 0.127694, 0.127694, 0.127694, 0.136813, 0.363642, 0.363642, 0.11132, 0.11132, 0.110548, 0.110548, 0.115648, 0.106121, 0.109883, 0.120552]"
O=C1c2c(cc(O)cc2)C(=O)[C@]2(O)C1=CC1=C(C)CCC1=C2C,"[-0.584851, 0.435699, -0.098019, -0.014584, -0.223943, 0.367297, -0.541326, -0.231872, -0.043037, 0.397785, -0.486987, 0.194295, -0.606438, -0.130663, -0.061695, -0.060634, 0.18397, -0.386396, -0.183349, -0.152371, 0.017996, -0.031728, -0.365587, 0.145999, 0.48191, 0.160802, 0.118997, 0.431354, 0.116621, 0.131865, 0.131865, 0.131865, 0.099456, 0.099456, 0.092987, 0.092987, 0.123425, 0.123425, 0.123425]"
Cc1nc(N2CC[NH+](C)CC2)[nH]c(=O)c1CC(C)C,"[-0.401483, 0.332096, -0.584321, 0.500493, -0.201485, -0.047725, -0.062651, 0.03665, -0.250222, -0.062651, -0.047725, -0.443393, 0.56132, -0.692354, -0.207055, -0.162726, 0.123304, -0.361683, -0.361683, 0.135288, 0.135288, 0.135288, 0.102678, 0.102678, 0.133539, 0.133539, 0.34857, 0.144164, 0.144164, 0.144164, 0.133539, 0.133539, 0.102678, 0.102678, 0.38364, 0.082376, 0.082376, 0.04088, 0.102039, 0.102039, 0.102039, 0.102039, 0.102039, 0.102039]"
COC(OC)c1ccnn1-c1ncc(C(F)(F)F)cc1Cl,"[-0.124025, -0.313619, 0.284427, -0.313619, -0.124025, 0.036212, -0.241023, 0.041315, -0.38755, 0.066804, 0.246321, -0.373602, 0.122531, -0.149746, 0.767028, -0.248281, -0.248281, -0.248281, -0.068292, 0.04928, -0.038743, 0.099855, 0.099855, 0.099855, 0.041436, 0.099855, 0.099855, 0.099855, 0.163216, 0.14299, 0.135233, 0.183165]"
Cc1cccc(Cl)c1NCC(=O)N1CC(C)OC(C)C1,"[-0.363863, 0.096093, -0.159951, -0.081231, -0.166477, 0.061204, -0.100013, 0.086036, -0.413847, -0.111673, 0.503425, -0.696846, -0.144607, -0.102874, 0.239421, -0.402946, -0.385747, 0.239421, -0.402946, -0.102874, 0.120141, 0.120141, 0.120141, 0.117593, 0.115542, 0.133498, 0.286871, 0.108578, 0.108578, 0.088356, 0.088356, 0.04278, 0.123371, 0.123371, 0.123371, 0.04278, 0.123371, 0.123371, 0.123371, 0.088356, 0.088356]"
c1ccc2c(c1)COC(c1cnc(N3CCOCC3)nc1)N2,"[-0.160486, -0.09494, -0.221679, 0.208065, -0.058836, -0.135123, 0.051408, -0.365638, 0.305753, -0.124022, 0.137885, -0.485189, 0.479174, -0.150329, -0.068741, 0.037558, -0.34846, 0.037558, -0.068741, -0.485189, 0.137885, -0.473875, 0.104504, 0.105011, 0.124482, 0.112516, 0.077671, 0.077671, 0.036402, 0.103524, 0.088806, 0.088806, 0.076943, 0.076943, 0.076943, 0.076943, 0.088806, 0.088806, 0.103524, 0.33766]"
C=CCN1C(=[NH2+])[C@@H](C2CCOCC2)N=C1CCC,"[-0.317385, -0.064473, -0.040986, -0.151377, 0.428731, -0.542825, 0.010963, 0.025044, -0.207121, 0.080289, -0.364033, 0.080289, -0.207121, -0.484702, 0.380247, -0.228214, -0.054284, -0.324152, 0.143214, 0.143214, 0.113937, 0.127007, 0.127007, 0.401867, 0.401867, 0.146225, 0.073272, 0.092432, 0.092432, 0.060333, 0.060333, 0.060333, 0.060333, 0.092432, 0.092432, 0.123017, 0.123017, 0.068599, 0.068599, 0.10307, 0.10307, 0.10307]"
S=C1N(CC(=O)OCC)N[C@@]2(N1)C[C@@H](C)CCC2,"[-0.721638, 0.394399, -0.033642, -0.207513, 0.622212, -0.570893, -0.289616, 0.121349, -0.366048, -0.435218, 0.381167, -0.398419, -0.263739, 0.09726, -0.36702, -0.162209, -0.110674, -0.235576, 0.152562, 0.152562, 0.073502, 0.073502, 0.120573, 0.120573, 0.120573, 0.279777, 0.38778, 0.108271, 0.108271, 0.051105, 0.104466, 0.104466, 0.104466, 0.071162, 0.071162, 0.071294, 0.071294, 0.099228, 0.099228]"
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCCCCC1,"[-0.412903, 0.416783, -0.497185, 0.305834, 0.133126, -0.287394, 0.270856, -0.394313, -0.155525, 0.547225, -0.526353, -0.418239, 1.18427, -0.622058, -0.664532, -0.303386, -0.004529, -0.1408, -0.127331, -0.122538, -0.13595, -0.013282, 0.150357, 0.136038, 0.152769, 0.21942, 0.144949, 0.140186, 0.143227, 0.074937, 0.08712, 0.077618, 0.075234, 0.066636, 0.065267, 0.06915, 0.060394, 0.084197, 0.084976, 0.062153, 0.073595]"
Cc1cc(CC[NH3+])cc(I)n1,"[-0.410316, 0.36162, -0.264338, 0.18317, -0.216052, 0.057004, -0.446043, -0.236802, 0.231241, -0.12211, -0.464159, 0.134681, 0.134681, 0.134681, 0.145935, 0.113632, 0.113632, 0.096952, 0.096952, 0.400689, 0.400689, 0.400689, 0.15357]"
s1n(-c2c(OC)cc(OC)cc2OC)c(=O)c2c1nccc2,"[0.084811, -0.190855, -0.098981, 0.247259, -0.204538, -0.127059, -0.404261, 0.336234, -0.227688, -0.12648, -0.404261, 0.247259, -0.204538, -0.127059, 0.517147, -0.62545, -0.136999, 0.183498, -0.403602, 0.137151, -0.155, -0.004198, 0.111199, 0.111199, 0.111199, 0.149705, 0.110036, 0.110036, 0.110036, 0.149705, 0.111199, 0.111199, 0.111199, 0.112397, 0.139308, 0.139194]"
CCOc1cnn(C)c(=O)c1Nc1ccc(C(=O)NCC(C)C)cc1,"[-0.374088, 0.119679, -0.216403, 0.205665, -0.066805, -0.24446, 0.114999, -0.249455, 0.407339, -0.652587, -0.045348, -0.363504, 0.24353, -0.209716, -0.082636, -0.102694, 0.548216, -0.711256, -0.402023, 0.000125, 0.099573, -0.362751, -0.362751, -0.082636, -0.209716, 0.121128, 0.121128, 0.121128, 0.067073, 0.067073, 0.143599, 0.130396, 0.130396, 0.130396, 0.330712, 0.125527, 0.113803, 0.344384, 0.070816, 0.070816, 0.05143, 0.103428, 0.103428, 0.103428, 0.103428, 0.103428, 0.103428, 0.113803, 0.125527]"
O(N=c1[nH]c(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12)C,"[-0.1285, -0.476854, 0.32447, -0.412436, 0.630813, -0.69939, -0.651701, 0.283638, -0.131429, 0.231558, -0.365544, 0.110084, 0.052694, -0.621338, 0.141513, -0.617071, 0.132151, -0.616029, 0.133717, -0.509251, -0.054232, -0.147285, 0.374219, 0.397564, 0.413166, 0.075312, 0.063652, 0.07294, 0.075191, 0.43226, 0.075282, 0.455938, 0.081383, 0.434242, 0.133103, 0.11341, 0.09755, 0.095213]"
O=C(CSc1ccccc1Cl)NS(=O)(=O)N1CCCC1,"[-0.648342, 0.655016, -0.305982, -0.085716, -0.008921, -0.098989, -0.100547, -0.061292, -0.158422, 0.118729, -0.115012, -0.584089, 1.284193, -0.602511, -0.602511, -0.296531, -0.014756, -0.144157, -0.144157, -0.014756, 0.178416, 0.178416, 0.121784, 0.11982, 0.121526, 0.140352, 0.378518, 0.088354, 0.088354, 0.084126, 0.084126, 0.084126, 0.084126, 0.088354, 0.088354]"
Clc1c(Cl)ccc([C@@]2(O)N(CC(C)C)c3[n+](ccc[nH+]3)C2)c1,"[-0.096931, 0.098541, 0.094462, -0.101014, -0.128806, -0.094657, -0.030867, 0.397187, -0.575179, -0.197316, -0.067841, 0.091187, -0.366242, -0.359302, 0.437318, 0.015611, 0.171274, -0.218381, 0.212573, -0.236586, -0.152972, -0.168881, 0.154473, 0.138723, 0.451586, 0.130867, 0.12838, 0.064367, 0.124647, 0.124411, 0.102737, 0.1016, 0.114771, 0.114602, 0.212584, 0.214588, 0.197649, 0.36123, 0.184608, 0.191662, 0.163339]"
N#CCc1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N,"[-0.565822, 0.398229, -0.208932, -0.101688, -0.005263, 0.179323, -0.410239, 0.209423, 0.127476, -0.20534, -0.19943, 0.052913, -0.178382, -0.18146, -0.089887, 0.759968, -0.244983, -0.244983, -0.244983, -0.069212, 0.195945, -0.673254, 0.189304, 0.189304, 0.172664, 0.153319, 0.135913, 0.156162, 0.351957, 0.351957]"
Clc1c(Cl)ccc([C@@]23[C@@](Cc4occ(C)n4)(C[NH2+]CC2)C3)c1,"[-0.111798, 0.096413, 0.082098, -0.115156, -0.135204, -0.129771, 0.072705, 0.052136, 0.090075, -0.285122, 0.43388, -0.166959, -0.11427, 0.22785, -0.381397, -0.584388, -0.053692, -0.199809, -0.003371, -0.191534, -0.328924, -0.192256, 0.140396, 0.129542, 0.132907, 0.141131, 0.163401, 0.132031, 0.134134, 0.128523, 0.113817, 0.11323, 0.370031, 0.388781, 0.107783, 0.104707, 0.095317, 0.110583, 0.140803, 0.143508, 0.147869]"
CC1(C(=O)[O-])CCC(C(O)C(O)c2ccccc2)C1(C)C,"[-0.357878, 0.001729, 0.691088, -0.844601, -0.826266, -0.163138, -0.147391, -0.080269, 0.175878, -0.584959, 0.152874, -0.606935, 0.019839, -0.139448, -0.097087, -0.106547, -0.097087, -0.139448, 0.179334, -0.37529, -0.37529, 0.109314, 0.109314, 0.109314, 0.070123, 0.070123, 0.066855, 0.066855, 0.060583, 0.043298, 0.395472, 0.047994, 0.422551, 0.105542, 0.107167, 0.102473, 0.107167, 0.105542, 0.103534, 0.103534, 0.103534, 0.103534, 0.103534, 0.103534]"
ClC(Cl)(CN(N=O)CC(Cl)(Cl)C)C,"[-0.183879, 0.349034, -0.182358, -0.145821, -0.155107, 0.12427, -0.205555, -0.143998, 0.347566, -0.184814, -0.181176, -0.432859, -0.435776, 0.149792, 0.114265, 0.113754, 0.150085, 0.15067, 0.150556, 0.148875, 0.151029, 0.151292, 0.150156]"
Clc1n(-c2ccccc2)c2c(cccc2)c1C([O-])=O,"[-0.059308, 0.18868, -0.113136, 0.174637, -0.165863, -0.082184, -0.106707, -0.078423, -0.179071, 0.127064, 0.01293, -0.129903, -0.129447, -0.105386, -0.187392, -0.261821, 0.727097, -0.814965, -0.848504, 0.126878, 0.113528, 0.111469, 0.114906, 0.124716, 0.105344, 0.106447, 0.108032, 0.12038]"
O=C(OCC)C(C#N)c1c(=O)n(Cc2c3c(ccc2)cccc3)ncc1,"[-0.539017, 0.626717, -0.285835, 0.125313, -0.373554, -0.179684, 0.351712, -0.489074, -0.020413, 0.423853, -0.627672, 0.082686, -0.098539, 0.033629, 0.020645, 0.06782, -0.151959, -0.087813, -0.151756, -0.144364, -0.100049, -0.093147, -0.14722, -0.24457, 0.048333, -0.08897, 0.073891, 0.086268, 0.120712, 0.116214, 0.129005, 0.205499, 0.118072, 0.113318, 0.115383, 0.110907, 0.105643, 0.114984, 0.11035, 0.110578, 0.114991, 0.132603, 0.16451]"
O=C1N(C)C2=N[C@H]3[C@@H](N2c2[nH]c(CCCC)nc21)CCC3,"[-0.649385, 0.48998, -0.13494, -0.201309, 0.430327, -0.641176, 0.157474, 0.106028, -0.195202, 0.285665, -0.348059, 0.391597, -0.229508, -0.111192, -0.074109, -0.328397, -0.541552, -0.118405, -0.181221, -0.114375, -0.169422, 0.116502, 0.12826, 0.116344, 0.059343, 0.074512, 0.382213, 0.116631, 0.111816, 0.075334, 0.075915, 0.066746, 0.065693, 0.099246, 0.09714, 0.097984, 0.089228, 0.089299, 0.078115, 0.071804, 0.085112, 0.079943]"
Cc1ccc2c(c1)=NC(C(C(C)C)N1Cc3ncccc3C1=O)N=2,"[-0.386271, 0.200264, -0.104632, -0.156652, 0.215127, 0.221786, -0.246843, -0.448276, 0.198241, 0.059134, 0.082629, -0.363801, -0.363801, -0.204682, -0.118261, 0.256629, -0.433187, 0.127933, -0.143808, -0.012485, -0.143819, 0.507491, -0.63513, -0.426657, 0.132043, 0.132043, 0.132043, 0.134686, 0.136521, 0.135403, 0.11305, 0.07994, 0.063263, 0.106766, 0.106766, 0.106766, 0.106766, 0.106766, 0.106766, 0.126715, 0.126715, 0.101213, 0.133867, 0.130976]"
Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O,"[-0.250455, 0.114082, -0.2858, 0.084692, 0.029498, -0.134113, -0.087486, -0.09889, -0.087486, -0.134113, 0.179338, -0.094497, -0.024261, -0.142674, -0.123928, -0.142674, -0.024261, -0.400351, 0.477651, -0.730424, 0.126996, 0.126996, 0.126996, 0.115127, 0.109655, 0.105274, 0.109655, 0.115127, 0.078256, 0.078256, 0.083727, 0.083727, 0.071143, 0.071143, 0.083727, 0.083727, 0.078256, 0.078256, 0.150112]"
O(c1nc(/N=C(/c2ccc(O)cc2)C)nc(C)n1)C,"[-0.233668, 0.637066, -0.640219, 0.622946, -0.510351, 0.400876, -0.05488, -0.084056, -0.242072, 0.354289, -0.554482, -0.242072, -0.084056, -0.432066, -0.614291, 0.58337, -0.453775, -0.59505, -0.128391, 0.11826, 0.144955, 0.46635, 0.144955, 0.11826, 0.153233, 0.153233, 0.153233, 0.155937, 0.155937, 0.155937, 0.116864, 0.116864, 0.116864]"
[S+](O)(Cc1ccccc1)CC(O)COC(C)C,"[0.710739, -0.534919, -0.314538, 0.095274, -0.145262, -0.092812, -0.094384, -0.088637, -0.146761, -0.341581, 0.24973, -0.593254, 0.002728, -0.360302, 0.293002, -0.405085, -0.410454, 0.499538, 0.176352, 0.185316, 0.117074, 0.112654, 0.111281, 0.111268, 0.117088, 0.191677, 0.179642, 0.051052, 0.445851, 0.074112, 0.070886, 0.028021, 0.114137, 0.117435, 0.11929, 0.112193, 0.123458, 0.118189]"
Cc1ccc(C2NC(=O)c3sc4ccccc4c3N2)nc1,"[-0.375266, 0.117705, -0.100007, -0.171984, 0.15999, 0.249414, -0.472428, 0.571685, -0.723751, -0.291328, -0.008123, 0.031439, -0.137356, -0.077964, -0.114168, -0.109065, -0.031702, 0.219174, -0.384809, -0.39303, 0.02756, 0.124034, 0.124034, 0.124034, 0.126759, 0.131966, 0.075842, 0.365403, 0.130119, 0.115468, 0.112987, 0.129943, 0.359103, 0.094323]"
CC1(C)CN(c2ccc3oc(O)nc3c2)CC(C)(C)[NH2+]1,"[-0.427896, 0.34211, -0.427896, -0.126231, -0.156711, 0.180715, -0.212723, -0.16718, 0.137612, -0.271818, 0.671844, -0.512601, -0.650462, 0.174779, -0.282713, -0.126231, 0.34211, -0.427896, -0.427896, -0.332513, 0.139191, 0.139191, 0.139191, 0.139191, 0.139191, 0.139191, 0.098169, 0.098169, 0.126244, 0.142179, 0.503912, 0.139082, 0.098169, 0.098169, 0.139191, 0.139191, 0.139191, 0.139191, 0.139191, 0.139191, 0.363608, 0.363608]"
CC(C)CCn1cccc1C[NH2+]C1CCC([NH+](C)C)C1,"[-0.365791, 0.128476, -0.365791, -0.194192, -0.034714, 0.014463, -0.127436, -0.241582, -0.296286, 0.072893, -0.060376, -0.211898, 0.178448, -0.180164, -0.176817, 0.123233, 0.035735, -0.244424, -0.244424, -0.259022, 0.103339, 0.103339, 0.103339, 0.042585, 0.103339, 0.103339, 0.103339, 0.083362, 0.083362, 0.090932, 0.090932, 0.133311, 0.133492, 0.155426, 0.124887, 0.124887, 0.356131, 0.356131, 0.09309, 0.10201, 0.10201, 0.098351, 0.098351, 0.101876, 0.33449, 0.144148, 0.144148, 0.144148, 0.144148, 0.144148, 0.144148, 0.129569, 0.129569]"
N#Cc1cc2c(-c3ccc(Cl)cc3)c(N)n(O)c2cc1C#N,"[-0.501636, 0.317262, 0.008658, -0.150573, 0.037358, -0.220189, 0.098786, -0.118025, -0.163353, 0.152972, -0.156591, -0.163353, -0.118025, 0.310721, -0.620218, 0.029426, -0.462823, 0.076132, -0.171745, -0.012064, 0.317962, -0.535453, 0.144474, 0.122226, 0.136076, 0.136076, 0.122226, 0.388556, 0.388556, 0.44468, 0.1619]"
CCOC(=O)c1c(O)cc(O)c(C(=O)OCC)c1O,"[-0.36926, 0.126442, -0.293417, 0.649845, -0.615788, -0.381851, 0.402208, -0.504305, -0.451747, 0.402208, -0.504305, -0.381851, 0.649845, -0.615788, -0.293417, 0.126442, -0.36926, 0.368587, -0.501119, 0.119618, 0.119618, 0.119618, 0.072499, 0.072499, 0.468943, 0.188868, 0.468943, 0.072499, 0.072499, 0.119618, 0.119618, 0.119618, 0.422075]"
O=C(NC1CC1C(=O)[O-])Oc1ccc2ccccc2c1,"[-0.689154, 0.752116, -0.465844, 0.145628, -0.282306, -0.213185, 0.735878, -0.823556, -0.857492, -0.332582, 0.26474, -0.20786, -0.117207, 0.053394, -0.142897, -0.104544, -0.095508, -0.154703, 0.084363, -0.259634, 0.371337, 0.08981, 0.127717, 0.127717, 0.133601, 0.144393, 0.12081, 0.111112, 0.109221, 0.109221, 0.116426, 0.148988]"
CCC(C)([NH2+]Cc1ncc(-c2cccc(F)c2)o1)C(N)=O,"[-0.320354, -0.162554, 0.181197, -0.435127, -0.237534, -0.121087, 0.394125, -0.461697, -0.082144, 0.148787, 0.054949, -0.160702, -0.051313, -0.240497, 0.308262, -0.168088, -0.268072, -0.194841, 0.572707, -0.659474, -0.663938, 0.109617, 0.109617, 0.109617, 0.111624, 0.111624, 0.151737, 0.151737, 0.151737, 0.353726, 0.353726, 0.174152, 0.174152, 0.163274, 0.120779, 0.11919, 0.15079, 0.159186, 0.395554, 0.395554]"
Cc1cc(C)c(-c2nc3n(c2C[NH3+])CCCC3C)c(C)c1,"[-0.369712, 0.171422, -0.247481, 0.133861, -0.373507, -0.111507, 0.121356, -0.576712, 0.280121, -0.062818, -0.026949, -0.004006, -0.433368, -0.0289, -0.149564, -0.157088, 0.005139, -0.346248, 0.133861, -0.373507, -0.247481, 0.117346, 0.117346, 0.117346, 0.114822, 0.119009, 0.119009, 0.119009, 0.128137, 0.128137, 0.389316, 0.389316, 0.389316, 0.094845, 0.094845, 0.090366, 0.090366, 0.086377, 0.086377, 0.076906, 0.107683, 0.107683, 0.107683, 0.119009, 0.119009, 0.119009, 0.114822]"
Cn1ncc(Cl)c1C1CCCCCN1S(=O)(=O)N1CCCC1,"[-0.251639, 0.204259, -0.409668, -0.070604, -0.008182, -0.08043, 0.007396, 0.104304, -0.184198, -0.123356, -0.118417, -0.150125, -0.005012, -0.337939, 1.191353, -0.616146, -0.616146, -0.305726, -0.013959, -0.14031, -0.14031, -0.013959, 0.133108, 0.133108, 0.133108, 0.153976, 0.09103, 0.089316, 0.089316, 0.06858, 0.06858, 0.069229, 0.069229, 0.076324, 0.076324, 0.081017, 0.081017, 0.08511, 0.08511, 0.081278, 0.081278, 0.081278, 0.081278, 0.08511, 0.08511]"
NC(=O)c1c(OC2CC2)ccnc1I,"[-0.666685, 0.651882, -0.708572, -0.225861, 0.30832, -0.235037, 0.159251, -0.265203, -0.265203, -0.268729, 0.157242, -0.425267, 0.21698, -0.090034, 0.389354, 0.389354, 0.087231, 0.130604, 0.130604, 0.130604, 0.130604, 0.157274, 0.111288]"
[NH3+]CC1CC[NH2+]C12CC[NH+](Cc1ccccc1)CC2,"[-0.42588, 0.007116, -0.090143, -0.189697, 0.003172, -0.255016, 0.237689, -0.260126, -0.027398, -0.008879, -0.096698, 0.062797, -0.149312, -0.090614, -0.099976, -0.090818, -0.14725, -0.034504, -0.255139, 0.393052, 0.384837, 0.39862, 0.111745, 0.114158, 0.122521, 0.095749, 0.11336, 0.110074, 0.110083, 0.375231, 0.359065, 0.13626, 0.140997, 0.127947, 0.131862, 0.323663, 0.130461, 0.132618, 0.128337, 0.110287, 0.110704, 0.108115, 0.12202, 0.128084, 0.109024, 0.147368, 0.134432]"
[N@H+]12[C@H](c3c(n(C)cc3)[C@@H](c3ccccc3)C1)CCC2,"[-0.043375, 0.138368, -0.104328, 0.027238, 0.051196, -0.215713, -0.123638, -0.278705, -0.072303, 0.076508, -0.156234, -0.088167, -0.107969, -0.089386, -0.143128, -0.057803, -0.17828, -0.139456, -0.03215, 0.350364, 0.098162, 0.101079, 0.11865, 0.1267, 0.130942, 0.140031, 0.097127, 0.113314, 0.105693, 0.106822, 0.106444, 0.109478, 0.107887, 0.126851, 0.086922, 0.105308, 0.087808, 0.094304, 0.112355, 0.111083]"
COc1ccc(N(CCC[NH3+])c2cccnn2)cc1,"[-0.128398, -0.246603, 0.257867, -0.212437, -0.142053, 0.130247, -0.184546, -0.01746, -0.194184, 0.062131, -0.449719, 0.321397, -0.171424, -0.056809, 0.027574, -0.279277, -0.324506, -0.142053, -0.212437, 0.106532, 0.106532, 0.106532, 0.1335, 0.132153, 0.078592, 0.078592, 0.094195, 0.094195, 0.095293, 0.095293, 0.398022, 0.398022, 0.398022, 0.134796, 0.136888, 0.109877, 0.132153, 0.1335]"
O=C1N=c2ccccc2=NC1[NH2+]Cc1ccc(F)cc1,"[-0.507529, 0.537777, -0.491552, 0.301639, -0.19087, 0.012037, -0.060889, -0.149959, 0.216775, -0.314099, 0.104103, -0.204594, -0.063306, 0.040381, -0.105143, -0.230984, 0.304911, -0.16928, -0.230212, -0.109373, 0.147898, 0.138698, 0.139148, 0.142674, 0.198176, 0.36734, 0.343826, 0.122091, 0.144001, 0.129458, 0.151226, 0.15138, 0.134251]"
CC(C)(C)OC(=O)Nc1cncnc1C[NH2+]C1CC1,"[-0.433878, 0.457595, -0.433878, -0.433878, -0.371762, 0.756707, -0.610097, -0.445933, 0.134945, 0.055323, -0.425401, 0.238313, -0.392788, 0.192376, -0.085473, -0.204051, 0.105783, -0.256711, -0.256711, 0.127126, 0.127126, 0.127126, 0.127126, 0.127126, 0.127126, 0.127126, 0.127126, 0.127126, 0.360189, 0.111476, 0.095158, 0.154803, 0.154803, 0.36216, 0.36216, 0.12249, 0.135538, 0.135538, 0.135538, 0.135538]"
Cc1nc2ccccc2c(N2CCN3C(=O)C(=O)NCC3C2)c1C,"[-0.40788, 0.30664, -0.523304, 0.213169, -0.176788, -0.074961, -0.104373, -0.116832, -0.044929, 0.115497, -0.196607, -0.051545, -0.039523, -0.12696, 0.409309, -0.628681, 0.472397, -0.668176, -0.35045, -0.036701, 0.067617, -0.080885, -0.013644, -0.351824, 0.132922, 0.132922, 0.132922, 0.113776, 0.107389, 0.112017, 0.097522, 0.086378, 0.086378, 0.097602, 0.097602, 0.38473, 0.10147, 0.10147, 0.076712, 0.087046, 0.087046, 0.124511, 0.124511, 0.124511]"
CC1CN(C(=O)c2cc(Cl)sc2Cl)CC1[NH+]1CCOCC1,"[-0.363338, 0.013474, -0.060018, -0.121442, 0.517646, -0.663746, -0.100686, -0.192953, 0.058676, -0.049702, 0.090772, 0.010722, -0.020999, -0.080814, 0.062141, -0.028586, -0.084056, 0.051091, -0.322745, 0.051091, -0.084056, 0.11277, 0.11277, 0.11277, 0.098485, 0.088885, 0.088885, 0.181091, 0.112889, 0.112889, 0.124698, 0.331505, 0.130078, 0.130078, 0.079895, 0.079895, 0.079895, 0.079895, 0.130078, 0.130078]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1c1sccc1)C,"[1.304545, -0.642163, -0.681117, -0.456004, -0.126544, 0.499806, -0.597645, -0.182069, 0.252309, -0.21866, -0.042295, -0.150721, -0.066439, -0.427306, 0.219354, -0.072514, 0.071119, -0.197827, -0.11878, -0.149189, -0.56252, 0.342435, 0.139264, 0.113131, 0.112046, 0.112089, 0.352725, 0.090795, 0.161097, 0.128216, 0.124894, 0.2266, 0.229891, 0.211477]"
CC[NH2+]C1CCOCC1[NH+](C)CC1CC[NH+](C)CC1,"[-0.357031, 0.045609, -0.213432, 0.087813, -0.244908, 0.068448, -0.302496, 0.00102, -0.005254, 0.015343, -0.262301, -0.088223, 0.013113, -0.193827, -0.032329, 0.03014, -0.24795, -0.032329, -0.193827, 0.122912, 0.122912, 0.122912, 0.107013, 0.107013, 0.343788, 0.343788, 0.112644, 0.12438, 0.12438, 0.075872, 0.075872, 0.099692, 0.099692, 0.15295, 0.305532, 0.15996, 0.15996, 0.15996, 0.12922, 0.12922, 0.090072, 0.104173, 0.104173, 0.114792, 0.114792, 0.343246, 0.14119, 0.14119, 0.14119, 0.114792, 0.114792, 0.104173, 0.104173]"
O=C(c1c(-c2cccs2)cnnc1Cl)N1CCCC1,"[-0.660901, 0.480515, -0.114351, 0.09353, -0.04238, -0.148385, -0.112648, -0.183392, 0.095586, 0.034332, -0.192191, -0.268111, 0.247304, -0.054195, -0.145022, -0.020567, -0.132966, -0.136922, -0.005759, 0.143074, 0.137007, 0.169348, 0.145087, 0.082175, 0.072968, 0.093559, 0.084736, 0.082521, 0.0922, 0.079982, 0.083867]"
O1C(C)OCC(C([NH+](C)C)c2ccc(C)cc2)C1,"[-0.378307, 0.406034, -0.434696, -0.37531, 0.039754, -0.111177, 0.047062, 0.046952, -0.24983, -0.234501, 0.019925, -0.133226, -0.158084, 0.16739, -0.377334, -0.155447, -0.131334, 0.028873, 0.025261, 0.135156, 0.135102, 0.133791, 0.092324, 0.063443, 0.103739, 0.110199, 0.344444, 0.143779, 0.150956, 0.147714, 0.133879, 0.140763, 0.142745, 0.116682, 0.115417, 0.122298, 0.119764, 0.120889, 0.114715, 0.118583, 0.059344, 0.092265]"
COc1ccccc1CC1(C)NC(=O)c2ccccc2N1,"[-0.130034, -0.221594, 0.202614, -0.240538, -0.08413, -0.137807, -0.140439, 0.016386, -0.260218, 0.44908, -0.452878, -0.486667, 0.579639, -0.730135, -0.187742, -0.070665, -0.153432, -0.051734, -0.225168, 0.261677, -0.463709, 0.104895, 0.104895, 0.104895, 0.124028, 0.109962, 0.105059, 0.115544, 0.106778, 0.106778, 0.129847, 0.129847, 0.129847, 0.373029, 0.105922, 0.109006, 0.110214, 0.136862, 0.320082]"
Clc1ccc(-c2c(N3CCOCC3)c(C([O-])=O)n(C)c2)cc1,"[-0.16579, 0.146839, -0.162152, -0.108466, 0.087647, -0.13944, 0.022303, -0.180151, -0.068223, 0.052142, -0.35526, 0.053785, -0.060155, -0.169717, 0.708739, -0.824311, -0.808583, 0.07095, -0.218969, -0.147168, -0.115916, -0.162551, 0.132618, 0.105884, 0.091621, 0.063244, 0.059559, 0.064802, 0.084774, 0.056094, 0.067312, 0.07757, 0.135539, 0.113485, 0.112872, 0.135144, 0.111075, 0.132855]"
COC(=O)c1sc(NS(=O)(=O)C=Cc2ccccc2)nc1C,"[-0.128567, -0.226861, 0.61561, -0.655079, -0.300442, 0.032559, 0.392372, -0.512376, 1.257068, -0.606663, -0.606663, -0.356873, 0.030739, 0.076619, -0.129231, -0.095742, -0.076846, -0.095742, -0.129231, -0.537525, 0.351508, -0.398557, 0.110518, 0.110518, 0.110518, 0.402568, 0.211988, 0.146106, 0.126422, 0.114635, 0.114095, 0.114635, 0.126422, 0.137166, 0.137166, 0.137166]"
CC(CNC(=O)c1nnn(-c2ccccc2)c1C(F)(F)F)[NH+](C)C,"[-0.39795, 0.116524, -0.052146, -0.368469, 0.544133, -0.665361, 0.015868, -0.202679, -0.138731, 0.145379, 0.114915, -0.157483, -0.074831, -0.084797, -0.074831, -0.157483, -0.109982, 0.776394, -0.239286, -0.239286, -0.239286, 0.098126, -0.259275, -0.259275, 0.134893, 0.134893, 0.134893, 0.111595, 0.090707, 0.090707, 0.356877, 0.144401, 0.121889, 0.118571, 0.121889, 0.144401, 0.3286, 0.145915, 0.145915, 0.145915, 0.145915, 0.145915, 0.145915]"
CC(C)(C)C1CCC([NH2+]C(CO)c2nnco2)CC1,"[-0.386636, 0.234182, -0.386636, -0.386636, -0.029918, -0.147962, -0.19174, 0.150741, -0.256349, 0.00055, 0.069518, -0.590891, 0.322287, -0.311375, -0.308856, 0.230549, -0.166697, -0.19174, -0.147962, 0.105271, 0.105271, 0.105271, 0.105271, 0.105271, 0.105271, 0.105271, 0.105271, 0.105271, 0.052776, 0.080525, 0.080525, 0.097567, 0.097567, 0.097998, 0.359681, 0.359681, 0.148953, 0.095305, 0.095305, 0.437409, 0.18866, 0.097567, 0.097567, 0.080525, 0.080525]"
Cn1cnnc1C1CCC[NH+]1Cc1c(Cl)cccc1N1CCCC1,"[-0.253645, 0.018997, 0.098874, -0.363151, -0.34971, 0.179753, 0.064144, -0.15488, -0.13072, -0.02905, -0.021915, -0.077634, -0.086653, 0.114614, -0.107572, -0.188178, -0.045137, -0.194061, 0.159023, -0.215536, -0.024658, -0.141422, -0.141422, -0.024658, 0.147986, 0.147986, 0.147986, 0.17808, 0.14213, 0.101031, 0.101031, 0.094934, 0.094934, 0.119657, 0.119657, 0.306276, 0.119789, 0.119789, 0.138284, 0.117955, 0.125863, 0.071993, 0.071993, 0.075814, 0.075814, 0.075814, 0.075814, 0.071993, 0.071993]"
Cc1ncsc1-c1csc2nnc(C(=O)[O-])n12,"[-0.394583, 0.274805, -0.428548, 0.036747, 0.089032, -0.147229, 0.173783, -0.237793, 0.128173, 0.214477, -0.380177, -0.358087, 0.152443, 0.660072, -0.735355, -0.7856, -0.066975, 0.135826, 0.138861, 0.136337, 0.172471, 0.22132]"
O1N=C(c2ccccc2)C2C1COc1c(cccc1)OC2,"[-0.194485, -0.281405, 0.176187, 0.031506, -0.13395, -0.087963, -0.095828, -0.090358, -0.130261, -0.127837, 0.127335, -0.009473, -0.276342, 0.133466, 0.16099, -0.203775, -0.093427, -0.111184, -0.192056, -0.260813, 0.043071, 0.119088, 0.113582, 0.111488, 0.11307, 0.121756, 0.122137, 0.077304, 0.085901, 0.099852, 0.131958, 0.11161, 0.109662, 0.140238, 0.077651, 0.081308]"
[O-]c1ccnc(Br)c1Br,"[-0.763571, 0.422103, -0.310941, 0.124272, -0.524956, 0.240965, -0.161815, -0.14033, -0.112611, 0.133841, 0.093042]"
CC(C[NH3+])c1nsc2ccc(Br)cc12,"[-0.363467, -0.021739, 0.023044, -0.446655, 0.226744, -0.434984, 0.130328, 0.009232, -0.103725, -0.120762, 0.107236, -0.136005, -0.157521, -0.018708, 0.12225, 0.12225, 0.12225, 0.111043, 0.096746, 0.096746, 0.401734, 0.401734, 0.401734, 0.142024, 0.139398, 0.149076]"
Cc1cc2c(cc1C)N(C)C1(CC[NH+](C)CC1)CN2,"[-0.355554, 0.08015, -0.287721, 0.132923, 0.067877, -0.273904, 0.068772, -0.35153, -0.21043, -0.225467, 0.193566, -0.234897, -0.02925, 0.04046, -0.251515, -0.02925, -0.234897, -0.056945, -0.43483, 0.111977, 0.111977, 0.111977, 0.127415, 0.114626, 0.111977, 0.111977, 0.111977, 0.10964, 0.10964, 0.10964, 0.108648, 0.108648, 0.114096, 0.114096, 0.342522, 0.143113, 0.143113, 0.143113, 0.114096, 0.114096, 0.108648, 0.108648, 0.078176, 0.078176, 0.330429]"
S1C(NC2CC2)=NN=C(c2oc3c(cccc3)c2)C1,"[-0.037104, 0.335256, -0.33333, 0.128938, -0.247881, -0.26628, -0.458707, -0.291871, 0.145068, 0.157872, -0.244944, 0.211742, 0.014152, -0.129301, -0.12382, -0.092465, -0.200961, -0.266394, -0.193451, 0.362021, 0.077168, 0.134312, 0.12402, 0.126178, 0.124295, 0.118541, 0.109046, 0.111637, 0.140645, 0.174995, 0.159175, 0.13145]"
Cc1ncc(C(C)(O)c2ccc(Cl)cc2)n1Cc1ccccc1,"[-0.419899, 0.357854, -0.601315, -0.075087, 0.014983, 0.331712, -0.442605, -0.619909, -0.00943, -0.09946, -0.157653, 0.154276, -0.155888, -0.157653, -0.09946, -0.06956, -0.067346, 0.074488, -0.149263, -0.09078, -0.110309, -0.09078, -0.149263, 0.142797, 0.142797, 0.142797, 0.121287, 0.131525, 0.131525, 0.131525, 0.436992, 0.11454, 0.13649, 0.13649, 0.11454, 0.101709, 0.101709, 0.110252, 0.108831, 0.107463, 0.108831, 0.110252]"
CC1=c2c(O)nn(C3CC(C)[NH+](C)CC3C)c2=NC(=O)C1,"[-0.410065, 0.335167, -0.250134, 0.456131, -0.48157, -0.467699, 0.041939, 0.075512, -0.247967, 0.167518, -0.391351, -0.003528, -0.242703, -0.072395, 0.004276, -0.362002, 0.353398, -0.646077, 0.644965, -0.704963, -0.361662, 0.149702, 0.149702, 0.149702, 0.483278, 0.085453, 0.1144, 0.1144, 0.103733, 0.130233, 0.130233, 0.130233, 0.337867, 0.144426, 0.144426, 0.144426, 0.122509, 0.122509, 0.076615, 0.117476, 0.117476, 0.117476, 0.188468, 0.188468]"
O=C(Cn1nc2c3sccc3ncn2c1=O)Nc1ccccc1,"[-0.572916, 0.569004, -0.188214, -0.041342, -0.432299, 0.299339, -0.160964, 0.146533, -0.147083, -0.183272, 0.223565, -0.430367, 0.248305, -0.17042, 0.573594, -0.60637, -0.402126, 0.244823, -0.205883, -0.082279, -0.12898, -0.079928, -0.207973, 0.14999, 0.161054, 0.184326, 0.159092, 0.142718, 0.361291, 0.117415, 0.109898, 0.106878, 0.10872, 0.133874]"
COC1CC2(CC[NH2+]C2)Oc2ccc3ccccc3c21,"[-0.128547, -0.307612, 0.192516, -0.311221, 0.303952, -0.252553, 0.01236, -0.189989, -0.090141, -0.303199, 0.236471, -0.204756, -0.119989, 0.046784, -0.142217, -0.115622, -0.093681, -0.150792, 0.050268, -0.165205, 0.096247, 0.096247, 0.096247, 0.048906, 0.11991, 0.11991, 0.12134, 0.12134, 0.10672, 0.10672, 0.375702, 0.375702, 0.131235, 0.131235, 0.137049, 0.118814, 0.110684, 0.107308, 0.10828, 0.103577]"
Ic1cncc2ccccc12,"[-0.074682, -0.031438, 0.045635, -0.392263, 0.084665, 0.027394, -0.125566, -0.08916, -0.058134, -0.140175, 0.068882, 0.10881, 0.103565, 0.126982, 0.119959, 0.117939, 0.107587]"
COC1C(C(N)=O)OC2OC3(CCCCC3)OC12,"[-0.129076, -0.30995, 0.09019, 0.007926, 0.599569, -0.669507, -0.71173, -0.347818, 0.303284, -0.421191, 0.47704, -0.258195, -0.1052, -0.125046, -0.1052, -0.258195, -0.393395, 0.041243, 0.102985, 0.102985, 0.102985, 0.089878, 0.13195, 0.391655, 0.391655, 0.053271, 0.110537, 0.110537, 0.07226, 0.07226, 0.067223, 0.067223, 0.07226, 0.07226, 0.110537, 0.110537, 0.082257]"
[NH3+]C(Cc1nonc1-c1ccccc1F)C(=O)[O-],"[-0.448671, 0.070348, -0.23755, 0.159005, -0.228233, 0.065976, -0.252986, 0.121715, -0.076745, -0.090311, -0.116798, -0.048938, -0.224907, 0.263715, -0.144458, 0.676124, -0.788695, -0.786665, 0.386484, 0.406874, 0.373044, 0.122387, 0.126927, 0.15062, 0.124083, 0.120269, 0.122441, 0.154945]"
O=C1N=C(NC)O[C@H]1[C@@](O)(c1c2c([nH]c1)cccc2)C,"[-0.64359, 0.582229, -0.744381, 0.608739, -0.310673, -0.16302, -0.275668, -0.017958, 0.355321, -0.609805, -0.171925, -0.024862, 0.163059, -0.282108, -0.032787, -0.202768, -0.121019, -0.145845, -0.140755, -0.422049, 0.383059, 0.115238, 0.115238, 0.115238, 0.127766, 0.430567, 0.362893, 0.1266, 0.124825, 0.103135, 0.102649, 0.103368, 0.129764, 0.129764, 0.129764]"
CC1=NS(=O)(=O)c2ccc[nH+]c2N1c1ccccc1F,"[-0.456816, 0.530494, -0.57107, 1.206038, -0.573283, -0.573283, -0.239916, 0.047413, -0.143662, 0.151633, -0.210537, 0.371741, -0.222312, 0.022923, -0.120415, -0.094988, -0.039321, -0.211468, 0.230733, -0.138044, 0.177332, 0.177332, 0.177332, 0.189293, 0.182299, 0.193616, 0.365872, 0.150733, 0.125609, 0.128528, 0.166193]"
COc1cc(OC)c(-c2cc(C(N)=[NH2+])c(=O)[nH]n2)c(OC)c1,"[-0.127359, -0.233674, 0.330511, -0.409649, 0.280183, -0.213267, -0.12538, -0.275159, 0.202828, -0.082286, -0.158066, 0.561474, -0.61959, -0.626656, 0.513814, -0.644598, -0.152851, -0.217974, 0.285554, -0.214805, -0.125878, -0.418022, 0.107726, 0.106862, 0.113217, 0.14622, 0.113228, 0.106505, 0.103889, 0.17944, 0.385938, 0.429574, 0.420667, 0.409226, 0.376354, 0.113202, 0.107909, 0.107267, 0.143628]"
Cc1nnc(N(C)CC2COc3ccccc3O2)c(C#N)c1C,"[-0.39619, 0.2026, -0.266076, -0.299296, 0.291679, -0.08439, -0.235315, -0.090241, 0.145751, -0.022991, -0.264379, 0.145019, -0.20317, -0.113189, -0.116211, -0.196697, 0.142165, -0.278322, -0.12364, 0.332839, -0.493096, 0.13642, -0.378807, 0.133888, 0.133888, 0.133888, 0.124557, 0.124557, 0.124557, 0.094374, 0.094374, 0.076994, 0.102698, 0.102698, 0.135358, 0.109311, 0.109311, 0.134271, 0.143606, 0.143606, 0.143606]"
COc1ccc(C(O)(O)Cc2ccccc2)cc1OC,"[-0.132023, -0.192908, 0.139912, -0.209086, -0.14062, -0.067384, 0.55511, -0.665798, -0.665798, -0.280899, 0.125956, -0.167462, -0.103128, -0.117922, -0.103128, -0.167462, -0.23641, 0.15523, -0.245138, -0.124877, 0.100921, 0.100921, 0.100921, 0.12752, 0.131023, 0.444578, 0.444578, 0.115395, 0.115395, 0.110669, 0.104271, 0.102441, 0.104271, 0.110669, 0.127493, 0.100921, 0.100921, 0.100921]"
Fc1ccc(CCc2nc3n(c2)[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1,"[-0.176607, 0.287486, -0.235015, -0.123179, 0.083492, -0.162266, -0.166936, 0.184834, -0.589989, 0.2097, -0.033969, -0.19188, 0.015456, 0.073442, -0.611245, 0.161652, -0.637703, 0.144757, -0.636971, 0.135186, -0.615786, -0.123179, -0.235015, 0.141998, 0.117819, 0.084742, 0.084742, 0.091153, 0.091153, 0.165263, 0.094718, 0.071129, 0.071129, 0.429373, 0.070209, 0.448515, 0.071493, 0.453005, 0.070629, 0.426845, 0.117819, 0.141998]"
CC(C)C(=O)N(C)c1c(F)cc(F)cc1Br,"[-0.343176, -0.009038, -0.343176, 0.508683, -0.632339, -0.151558, -0.214145, -0.02123, 0.272572, -0.127165, -0.358625, 0.35211, -0.150217, -0.292208, 0.084222, -0.063512, 0.112244, 0.112244, 0.112244, 0.071714, 0.112244, 0.112244, 0.112244, 0.119473, 0.119473, 0.119473, 0.205886, 0.179322]"
Brc1nc2c(OCc3ccccc3)nc(N)nc2[nH]1,"[-0.050283, 0.336482, -0.485856, -0.073641, 0.423061, -0.249655, 0.033452, 0.066594, -0.153148, -0.093786, -0.107641, -0.095322, -0.144612, -0.660394, 0.641665, -0.690246, -0.642976, 0.382242, -0.347775, 0.090486, 0.090486, 0.111977, 0.107191, 0.106934, 0.107191, 0.111977, 0.39158, 0.39158, 0.402436]"
[O-]C(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)C)[C@H]2OCC=CC2)[C@H](/C=C\C)C1,"[-0.774756, 0.671254, -0.801926, 0.027338, -0.22668, 0.060732, 0.042254, -0.44322, 0.685248, -0.721787, -0.493356, 0.163989, -0.326196, 0.077986, -0.186661, -0.099105, -0.200804, -0.003975, -0.173837, -0.038957, -0.329974, -0.183037, 0.118266, 0.359999, 0.341235, 0.114104, 0.103014, 0.329169, 0.152711, 0.173251, 0.150874, 0.04457, 0.084499, 0.058831, 0.116023, 0.104449, 0.09994, 0.089996, 0.08635, 0.103919, 0.088945, 0.115936, 0.116957, 0.118897, 0.109443, 0.094093]"
Clc1c(Cl)cc(Cl)cc1CN(C(=O)C(C)C)C1C[NH2+]CC1,"[-0.078923, 0.024882, 0.117747, -0.094915, -0.215913, 0.176588, -0.114661, -0.206457, 0.060207, -0.08773, -0.204364, 0.496571, -0.609368, -0.011313, -0.344322, -0.344282, 0.114753, -0.057639, -0.200073, 0.007826, -0.207003, 0.170076, 0.132834, 0.129402, 0.094766, 0.094085, 0.103584, 0.109845, 0.116553, 0.106642, 0.115305, 0.1215, 0.059981, 0.102106, 0.119834, 0.381833, 0.382933, 0.10876, 0.1047, 0.109564, 0.114093]"
Cc1csc2c(=O)n(N)c(-c3ccc(Cl)cc3)nc12,"[-0.35112, 0.089788, -0.219957, 0.104639, -0.233527, 0.482614, -0.652445, 0.031349, -0.537544, 0.317186, -0.009313, -0.094409, -0.161122, 0.163808, -0.147534, -0.161122, -0.094409, -0.471583, 0.195437, 0.123929, 0.123929, 0.123929, 0.184371, 0.329371, 0.329371, 0.125259, 0.141923, 0.141923, 0.125259]"
COc1c(O)c(C)cc2o/c(=[NH+]\C(C)C(=O)[O-])c(O)c(O)c12,"[-0.130193, -0.189358, 0.134779, 0.137568, -0.484025, 0.094992, -0.377748, -0.270796, 0.238384, -0.173137, 0.374565, -0.328583, 0.06589, -0.368332, 0.689009, -0.812989, -0.780165, 0.014905, -0.473769, 0.269312, -0.443958, -0.214549, 0.10848, 0.10848, 0.10848, 0.446778, 0.135939, 0.135939, 0.135939, 0.165603, 0.340447, 0.094025, 0.123962, 0.123962, 0.123962, 0.458517, 0.417691]"
Cc1nc2c(n1CC(F)(F)F)CCC(C(=O)[O-])C2,"[-0.429716, 0.35273, -0.639112, 0.124744, 0.042446, -0.053063, -0.254434, 0.771974, -0.254949, -0.254949, -0.254949, -0.175523, -0.123247, -0.108808, 0.713022, -0.827008, -0.853494, -0.178149, 0.14499, 0.14499, 0.14499, 0.17736, 0.17736, 0.092505, 0.092505, 0.078584, 0.078584, 0.088176, 0.091221, 0.091221]"
[O-]C(=O)CCC1(C)C(Cc2c(OC)c(C)c3c(c2O)C(=O)OC3)C1,"[-0.87668, 0.753872, -0.83391, -0.280635, -0.148408, 0.16492, -0.367775, -0.063022, -0.141953, -0.112937, 0.17728, -0.258507, -0.126061, -0.007387, -0.352946, 0.034943, -0.29012, 0.312481, -0.471944, 0.616688, -0.622407, -0.320699, 0.02592, -0.312405, 0.112356, 0.097372, 0.070831, 0.077882, 0.105743, 0.109506, 0.109194, 0.077799, 0.087396, 0.083329, 0.111156, 0.09836, 0.099198, 0.120491, 0.124098, 0.120798, 0.437356, 0.116124, 0.114091, 0.116158, 0.112452]"
C=C(C)C[C@]([NH3+])(c1cccc(OC)c1)[C@H](C)[NH+](C)C,"[-0.397619, 0.212907, -0.386193, -0.294169, 0.221276, -0.505865, 0.029308, -0.163632, -0.055805, -0.230743, 0.275312, -0.24404, -0.129139, -0.264991, 0.05346, -0.387994, 0.049292, -0.245818, -0.245818, 0.139171, 0.139171, 0.122873, 0.122873, 0.122873, 0.141544, 0.141544, 0.400229, 0.400229, 0.400229, 0.120924, 0.116608, 0.131489, 0.106962, 0.106962, 0.106962, 0.155989, 0.119908, 0.133619, 0.133619, 0.133619, 0.304098, 0.151463, 0.151463, 0.151463, 0.151463, 0.151463, 0.151463]"
CCC(C)Sc1nnc(CNc2ccc(OC)cc2)n1N,"[-0.326112, -0.103942, 0.093551, -0.375169, -0.156332, 0.18278, -0.373888, -0.36181, 0.263857, -0.047043, -0.437992, 0.198183, -0.180887, -0.223982, 0.232128, -0.267378, -0.126172, -0.208141, -0.185257, 0.098922, -0.56027, 0.109178, 0.104716, 0.100389, 0.086777, 0.077034, 0.07484, 0.116925, 0.125452, 0.121558, 0.100904, 0.075948, 0.291707, 0.127517, 0.124181, 0.100191, 0.111017, 0.099244, 0.128742, 0.122506, 0.314667, 0.351462]"
CCC(CC[NH3+])c1c(OC)cc(C)c(Cl)c1C,"[-0.315008, -0.114286, 0.013848, -0.198658, 0.054539, -0.449567, -0.088772, 0.207631, -0.207737, -0.135325, -0.307303, 0.125633, -0.365017, -0.007484, -0.133008, 0.075464, -0.36861, 0.097544, 0.097544, 0.097544, 0.071494, 0.071494, 0.057825, 0.090641, 0.090641, 0.089554, 0.089554, 0.397631, 0.397631, 0.397631, 0.105179, 0.105179, 0.105179, 0.129751, 0.120533, 0.120533, 0.120533, 0.120014, 0.120014, 0.120014]"
c1coc(CN2CN(n3cnnc3)Cn3c2nc2ccccc32)c1,"[-0.202732, 0.018413, -0.177704, 0.186535, -0.083564, -0.198058, 0.030614, -0.158384, 0.083814, 0.076838, -0.351487, -0.359584, 0.093098, 0.053251, -0.124197, 0.412315, -0.638483, 0.162421, -0.181041, -0.120337, -0.118525, -0.184679, 0.089864, -0.246774, 0.147702, 0.1297, 0.111783, 0.111022, 0.104355, 0.100176, 0.193733, 0.186206, 0.120217, 0.097696, 0.124498, 0.107145, 0.107785, 0.131431, 0.164938]"
CC(=O)N1C(=C2C(=O)c3ccccc3N2C(C)=O)C(=O)c2ccccc21,"[-0.511569, 0.660675, -0.572148, -0.218219, 0.033874, 0.033874, 0.388358, -0.472533, -0.132267, -0.051259, -0.127239, -0.035288, -0.188743, 0.186783, -0.218219, 0.660675, -0.511569, -0.572148, 0.388358, -0.472533, -0.132267, -0.051259, -0.127239, -0.035288, -0.188743, 0.186783, 0.177385, 0.177385, 0.177385, 0.123621, 0.120698, 0.123655, 0.139448, 0.177385, 0.177385, 0.177385, 0.123621, 0.120698, 0.123655, 0.139448]"
CCOC(=O)c1cn(CC)c2oc(C[NH+]3CCOCC3)cc2c1=O,"[-0.364176, 0.125808, -0.298422, 0.636604, -0.627236, -0.282798, 0.057355, -0.016569, 0.013452, -0.351422, 0.300453, -0.204069, 0.199793, -0.138307, 0.006616, -0.087913, 0.041411, -0.349022, 0.041411, -0.087913, -0.210511, -0.174508, 0.442878, -0.65002, 0.118438, 0.118438, 0.118438, 0.071406, 0.071406, 0.160292, 0.111484, 0.111484, 0.119819, 0.119819, 0.119819, 0.166355, 0.166355, 0.341566, 0.132617, 0.132617, 0.086353, 0.086353, 0.086353, 0.086353, 0.132617, 0.132617, 0.186106]"
C[NH+]1CCCC([NH+](C)Cc2nc(C(C)(C)[NH3+])no2)C1,"[-0.244339, 0.047998, -0.047259, -0.141985, -0.207046, 0.085569, 0.026702, -0.263036, -0.172576, 0.408693, -0.470174, 0.266825, 0.335266, -0.425776, -0.425673, -0.519179, -0.270561, -0.080629, -0.115342, 0.151772, 0.143711, 0.143183, 0.339445, 0.121099, 0.115856, 0.108356, 0.100589, 0.116264, 0.116617, 0.13611, 0.327211, 0.147245, 0.16574, 0.17208, 0.201284, 0.184816, 0.144949, 0.147892, 0.150086, 0.151938, 0.142384, 0.146253, 0.417536, 0.401359, 0.427583, 0.15789, 0.133271]"
Cc1cc(C2([NH3+])CC2)c2cc(Br)ccc2n1,"[-0.410824, 0.365297, -0.256986, 0.037861, 0.259939, -0.494768, -0.274355, -0.274355, 0.011415, -0.186235, 0.115826, -0.128916, -0.121779, -0.138411, 0.211907, -0.507105, 0.135186, 0.135186, 0.135186, 0.159384, 0.409788, 0.409788, 0.409788, 0.152927, 0.152927, 0.152927, 0.152927, 0.120576, 0.13806, 0.126836]"
s1c2c(cc(C([O-])=O)cc2)c(SC)c1Cn1cncc1,"[0.004787, 0.026455, 0.020313, -0.124451, -0.066221, 0.693363, -0.827068, -0.820026, -0.090613, -0.135469, -0.052573, -0.0639, -0.350079, -0.006538, -0.066777, 0.043654, 0.092711, -0.543246, -0.03679, -0.123073, 0.095952, 0.111526, 0.130841, 0.155849, 0.133354, 0.141393, 0.110901, 0.134534, 0.142576, 0.128013, 0.140603]"
[NH3+]C1(C2C=CC(C3CCCC3)C=C2)Cc2ccccc2C1,"[-0.501104, 0.295262, -0.045296, -0.1509, -0.119244, -0.000963, 0.018396, -0.159942, -0.11455, -0.11455, -0.159942, -0.119244, -0.1509, -0.264176, 0.064388, -0.155187, -0.110504, -0.110504, -0.155187, 0.064388, -0.264176, 0.395888, 0.395888, 0.395888, 0.093908, 0.106495, 0.098588, 0.069913, 0.051028, 0.070202, 0.070202, 0.062005, 0.062005, 0.062005, 0.062005, 0.070202, 0.070202, 0.098588, 0.106495, 0.117772, 0.117772, 0.116004, 0.104671, 0.104671, 0.116004, 0.117772, 0.117772]"
CC(=O)C(C)n1c(-c2cccs2)c(C(=O)[O-])sc1=O,"[-0.487714, 0.537522, -0.533789, 0.055521, -0.366557, -0.156849, 0.10673, -0.044324, -0.132096, -0.119779, -0.177633, 0.079472, -0.198149, 0.73289, -0.7851, -0.806248, -0.001079, 0.451321, -0.579229, 0.160545, 0.160545, 0.160545, 0.10029, 0.132722, 0.132722, 0.132722, 0.142605, 0.135249, 0.167144]"
Nc1ccccc1SC(CC(=O)c1cccs1)c1cccnc1,"[-0.69265, 0.271491, -0.230467, -0.07408, -0.159583, -0.108219, -0.064984, -0.174312, 0.016081, -0.290502, 0.490326, -0.50669, -0.149513, -0.087061, -0.118234, -0.155686, 0.102456, 0.039151, -0.08701, -0.136436, 0.094846, -0.432301, 0.067491, 0.339872, 0.339872, 0.128964, 0.108546, 0.108148, 0.10632, 0.102426, 0.141047, 0.141047, 0.132503, 0.141179, 0.17585, 0.125503, 0.125656, 0.08947, 0.079479]"
o1c2c(cccc2)cc1C1(O)C2CC[N+](C)(C1)CC2,"[-0.201957, 0.202414, 0.011617, -0.132491, -0.125517, -0.09484, -0.206034, -0.279573, 0.137764, 0.256507, -0.628247, -0.053201, -0.169285, -0.062349, 0.195767, -0.280636, -0.156, -0.059211, -0.174066, 0.120902, 0.107742, 0.110486, 0.140826, 0.172268, 0.453866, 0.0993, 0.101242, 0.095102, 0.121163, 0.119458, 0.153639, 0.152374, 0.150507, 0.142083, 0.139061, 0.126335, 0.12059, 0.088615, 0.103779]"
COCC[NH2+]Cc1c(C(F)(F)F)oc2c1CC(C)CC2,"[-0.133644, -0.279398, 0.022866, -0.046237, -0.164724, -0.035181, -0.029676, -0.085025, 0.75508, -0.249239, -0.249239, -0.249239, -0.15625, 0.202976, -0.077936, -0.178105, 0.08367, -0.362767, -0.149691, -0.199342, 0.094899, 0.094899, 0.094899, 0.081371, 0.081371, 0.125171, 0.125171, 0.343121, 0.343121, 0.136358, 0.136358, 0.089715, 0.089715, 0.052752, 0.104186, 0.104186, 0.104186, 0.082687, 0.082687, 0.107123, 0.107123]"
CC#CC(O)(C(=O)OC1CC[NH+](C)CC1)c1ccccn1,"[-0.300059, 0.040328, -0.281534, 0.22636, -0.58021, 0.565292, -0.562871, -0.287145, 0.208389, -0.227859, -0.033028, 0.034455, -0.249693, -0.033028, -0.227859, 0.186172, -0.163139, -0.025066, -0.139683, 0.103235, -0.418107, 0.145619, 0.145619, 0.145619, 0.431967, 0.074283, 0.119656, 0.119656, 0.120813, 0.120813, 0.339542, 0.143116, 0.143116, 0.143116, 0.120813, 0.120813, 0.119656, 0.119656, 0.135119, 0.126383, 0.13059, 0.099088]"
COCC(=O)Cc1nc(N)nc(Nc2ccc(C)cc2)n1,"[-0.139357, -0.259801, -0.086519, 0.553505, -0.549699, -0.374809, 0.510899, -0.670631, 0.665385, -0.668576, -0.689586, 0.596148, -0.395201, 0.225049, -0.198948, -0.154013, 0.141941, -0.373642, -0.154013, -0.198948, -0.580501, 0.097588, 0.097588, 0.097588, 0.111339, 0.111339, 0.160461, 0.160461, 0.391055, 0.391055, 0.356825, 0.125283, 0.113516, 0.116139, 0.116139, 0.116139, 0.113516, 0.125283]"
O(c1c(OC)cc2c(c1)C=C(CCC)C2[NH+](C)C)C,"[-0.191696, 0.146104, 0.14759, -0.236302, -0.126224, -0.240785, -0.030141, 0.065975, -0.262064, -0.200191, 0.043316, -0.179238, -0.064753, -0.328202, 0.012733, 0.109898, -0.253486, -0.256164, -0.134995, 0.09506, 0.095405, 0.102174, 0.152868, 0.137833, 0.143129, 0.092434, 0.091419, 0.068265, 0.066813, 0.100283, 0.10043, 0.099559, 0.129742, 0.322618, 0.145945, 0.134168, 0.147143, 0.14379, 0.143862, 0.145811, 0.103448, 0.102611, 0.11382]"
CSc1nc(NC(C)=O)nc(C)c1Br,"[-0.341497, -0.03393, 0.209405, -0.455567, 0.560985, -0.458487, 0.700859, -0.506991, -0.654121, -0.506844, 0.347969, -0.407653, -0.119141, -0.061878, 0.147928, 0.147928, 0.147928, 0.360993, 0.165583, 0.165583, 0.165583, 0.141788, 0.141788, 0.141788]"
ClCC(CCl)(CCl)COS(=O)(=O)C,"[-0.177568, -0.095834, 0.105498, -0.095834, -0.177568, -0.095834, -0.177568, 0.031787, -0.368277, 1.36221, -0.672357, -0.672357, -0.565982, 0.126826, 0.126826, 0.126826, 0.126826, 0.126826, 0.126826, 0.07663, 0.07663, 0.228489, 0.228489, 0.228489]"
[O-]C(=O)CC/C(=C/Cc1c(O)cc(C)c(C)c1C)C,"[-0.857108, 0.754597, -0.855114, -0.279985, -0.140969, 0.125896, -0.197642, -0.1251, -0.095306, 0.270364, -0.550732, -0.345169, 0.111656, -0.361475, -0.011072, -0.351861, 0.058404, -0.360595, -0.372107, 0.097795, 0.101773, 0.079423, 0.079747, 0.093763, 0.08123, 0.084325, 0.454289, 0.13536, 0.117336, 0.113583, 0.114983, 0.109391, 0.112266, 0.112462, 0.116697, 0.117435, 0.110551, 0.114177, 0.117589, 0.119142]"
Cc1noc(CC2COC3CN(S(=O)(=O)C4CC4)CC23)n1,"[-0.423436, 0.440762, -0.366557, -0.093398, 0.458362, -0.277647, -0.009163, 0.033887, -0.367726, 0.164709, -0.086969, -0.31987, 1.160304, -0.646784, -0.646784, -0.221245, -0.185701, -0.185701, -0.043427, -0.080761, -0.56631, 0.158154, 0.158154, 0.158154, 0.147625, 0.147625, 0.082013, 0.076409, 0.076409, 0.055152, 0.101098, 0.101098, 0.173628, 0.136426, 0.136426, 0.136426, 0.136426, 0.092311, 0.092311, 0.097612]"
Oc1cccc(Cl)c1C[NH2+]C1CCOc2ccccc21,"[-0.506788, 0.310417, -0.255627, -0.028282, -0.207824, 0.121961, -0.110531, -0.134515, -0.027534, -0.229091, 0.127702, -0.233298, 0.082521, -0.289684, 0.231658, -0.215658, -0.072169, -0.126124, -0.125254, -0.089191, 0.465146, 0.150508, 0.119224, 0.134636, 0.12833, 0.12833, 0.340554, 0.340554, 0.09701, 0.109043, 0.109043, 0.083265, 0.083265, 0.133797, 0.113151, 0.109488, 0.13197]"
CSc1ncc(Br)cc1Br,"[-0.343801, -0.063847, 0.151644, -0.324299, 0.049614, 0.064774, -0.10872, -0.1236, 0.036546, -0.076561, 0.148718, 0.148718, 0.148718, 0.119652, 0.172442]"
CC(C)(C)OC(=O)N1CC(O)C(C(=O)[O-])C(O)C1,"[-0.431923, 0.458681, -0.431923, -0.431923, -0.357391, 0.704683, -0.669595, -0.229951, -0.085508, 0.235921, -0.647935, -0.283301, 0.707946, -0.756257, -0.757282, 0.235921, -0.647935, -0.085508, 0.125777, 0.125777, 0.125777, 0.125777, 0.125777, 0.125777, 0.125777, 0.125777, 0.125777, 0.093213, 0.093213, 0.04332, 0.379692, 0.122411, 0.04332, 0.379692, 0.093213, 0.093213]"
N#CC(C(=O)c1nccc2ccccc12)c1ccccn1,"[-0.495247, 0.352843, -0.202136, 0.44533, -0.432059, 0.085006, -0.352443, 0.07958, -0.151521, 0.094358, -0.137785, -0.072548, -0.075022, -0.13037, 0.01676, 0.249357, -0.184101, -0.016877, -0.141701, 0.111844, -0.428445, 0.164978, 0.101027, 0.144158, 0.123061, 0.119614, 0.11999, 0.117289, 0.144616, 0.122929, 0.131717, 0.095796]"
CCCn1nc(I)cc1C,"[-0.320048, -0.100947, -0.051933, 0.135598, -0.460927, 0.137828, -0.068542, -0.335938, 0.209814, -0.394539, 0.104672, 0.102669, 0.103534, 0.079019, 0.077197, 0.095466, 0.098762, 0.171252, 0.148828, 0.135191, 0.133043]"
O=C(NCC1CC1)[C@]1(C)[N@@H+](C)[C@H](Cc2ccccc2)C=C1,"[-0.614608, 0.502242, -0.376691, 0.019885, -0.030846, -0.239081, -0.238154, 0.165568, -0.419233, -0.046296, -0.239987, 0.124558, -0.233092, 0.108354, -0.158852, -0.093881, -0.107686, -0.09339, -0.15644, -0.129553, -0.179439, 0.335171, 0.076937, 0.077651, 0.089857, 0.114132, 0.115153, 0.11468, 0.114225, 0.167006, 0.137793, 0.147293, 0.29994, 0.148153, 0.15736, 0.14704, 0.111861, 0.115663, 0.108615, 0.112019, 0.107463, 0.105016, 0.10484, 0.117261, 0.143436, 0.168057]"
O=C([O-])C(O)Cc1ncc(-c2cccc(F)c2)o1,"[-0.830108, 0.685272, -0.792343, 0.134502, -0.608571, -0.302295, 0.431623, -0.465307, -0.086173, 0.143435, 0.058569, -0.160666, -0.054189, -0.241024, 0.305468, -0.167895, -0.271822, -0.206555, 0.055527, 0.395534, 0.138386, 0.138386, 0.157759, 0.118269, 0.118644, 0.14783, 0.157745]"
COc1ccc2ncc(I)n2c1,"[-0.136221, -0.224562, 0.217176, -0.186255, -0.161013, 0.291184, -0.563134, -0.009782, -0.017828, -0.026475, 0.038865, -0.143906, 0.110798, 0.110798, 0.110798, 0.142773, 0.156061, 0.144348, 0.146376]"
CC(C)c1cn2cccc(OC(C(=O)[O-])C(C)C)c2n1,"[-0.360496, 0.084062, -0.360496, 0.185849, -0.216885, 0.08741, -0.05537, -0.135903, -0.237029, 0.176809, -0.250322, 0.026651, 0.687929, -0.788303, -0.839191, 0.077998, -0.355936, -0.355936, 0.190519, -0.610133, 0.106992, 0.106992, 0.106992, 0.061712, 0.106992, 0.106992, 0.106992, 0.160918, 0.135738, 0.135275, 0.146914, 0.070429, 0.053704, 0.107023, 0.107023, 0.107023, 0.107023, 0.107023, 0.107023]"
CC(=O)Nc1ccc(-c2cn(CC3=CCCCC3)nn2)cc1,"[-0.489658, 0.675418, -0.734572, -0.445856, 0.228204, -0.183698, -0.114855, 0.035237, 0.112861, -0.148503, 0.192387, -0.103108, 0.04456, -0.157291, -0.110771, -0.11949, -0.116289, -0.16612, -0.227465, -0.344943, -0.114855, -0.183698, 0.159821, 0.159821, 0.159821, 0.376864, 0.135603, 0.117855, 0.184796, 0.115542, 0.115542, 0.096021, 0.077994, 0.077994, 0.067943, 0.067943, 0.069764, 0.069764, 0.082982, 0.082982, 0.117855, 0.135603]"
O=C(Cn1nnc2cc3c(cc12)OCO3)n1ccnc1,"[-0.509123, 0.561513, -0.235049, 0.136422, -0.188978, -0.345689, 0.121698, -0.253514, 0.162439, 0.187231, -0.278661, 0.0688, -0.250733, 0.218259, -0.260552, -0.088929, -0.093677, -0.013967, -0.469746, 0.142877, 0.192693, 0.192693, 0.174286, 0.181278, 0.097148, 0.097148, 0.159631, 0.138046, 0.156455]"
P1(O)(O)=c2c(cc(C(F)(F)F)cc2)=Nc2c1cccc2,"[1.097244, -0.602667, -0.602824, -0.355958, 0.291024, -0.136999, -0.091863, 0.757293, -0.254007, -0.249159, -0.245798, -0.137101, -0.038471, -0.49406, 0.291324, -0.358229, -0.049963, -0.125588, -0.058476, -0.151704, 0.403135, 0.402904, 0.126811, 0.107674, 0.08512, 0.080208, 0.095489, 0.09591, 0.118732]"
COCC(C)(NS(=O)(=O)c1cccs1)c1ccccc1,"[-0.137549, -0.265467, -0.00742, 0.277584, -0.41661, -0.606239, 1.236142, -0.645681, -0.645681, -0.241223, -0.067266, -0.11675, -0.143095, 0.1578, 0.018357, -0.14076, -0.099856, -0.115877, -0.099856, -0.14076, 0.093566, 0.093566, 0.093566, 0.072996, 0.072996, 0.12484, 0.12484, 0.12484, 0.352241, 0.155919, 0.148791, 0.18764, 0.114035, 0.108799, 0.108735, 0.108799, 0.114035]"
Cc1ccc(C)c(S(=O)CC2CCN(C(=O)OC(C)(C)C)C2)c1,"[-0.375684, 0.160804, -0.14343, -0.148416, 0.13297, -0.389013, -0.107321, 0.592734, -0.719444, -0.299991, 0.044413, -0.186626, -0.002298, -0.223448, 0.690422, -0.689373, -0.351539, 0.454582, -0.434805, -0.425671, -0.434122, -0.039299, -0.163003, 0.121907, 0.121907, 0.121907, 0.113695, 0.117619, 0.126238, 0.126238, 0.126238, 0.140889, 0.140889, 0.06964, 0.091455, 0.091455, 0.073011, 0.073011, 0.124995, 0.124995, 0.124995, 0.124995, 0.124995, 0.124995, 0.124995, 0.124995, 0.124995, 0.081007, 0.081007, 0.11449]"
O=C1COC(=O)C1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.466528, 0.516024, -0.096848, -0.261284, 0.650404, -0.578452, -0.415497, 0.606487, -0.590855, -0.400797, 0.256202, -0.176168, -0.06487, -0.117044, -0.112065, 0.764042, -0.254714, -0.263468, -0.253954, -0.199436, 0.156083, 0.155558, 0.240882, 0.367007, 0.125744, 0.123534, 0.126606, 0.163411]"
COC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,"[-0.127875, -0.24194, 0.749017, -0.716201, -0.461545, 0.268054, -0.218825, -0.06222, -0.15394, -0.024685, 0.557464, -0.67946, -0.390859, -0.003907, 0.071778, -0.149811, -0.096894, -0.111667, -0.096894, -0.149811, -0.235853, 0.113959, 0.113959, 0.113959, 0.376381, 0.120117, 0.111474, 0.114303, 0.349006, 0.087686, 0.087686, 0.107466, 0.106778, 0.106267, 0.106778, 0.107466, 0.15279]"
CCn1nc(-c2ccccc2S(N)(=O)=O)oc1=O,"[-0.357834, 0.025091, -0.042347, -0.385032, 0.356174, 0.014554, -0.099613, -0.052722, -0.064517, -0.078187, -0.138926, 1.267889, -0.817979, -0.658809, -0.658809, -0.288674, 0.652113, -0.609898, 0.121132, 0.121132, 0.121132, 0.097678, 0.097678, 0.144227, 0.131805, 0.132036, 0.144841, 0.412934, 0.412934]"
COc1cccc2c1C(=O)N(C(C)c1nc[nH]n1)CN2,"[-0.137515, -0.208946, 0.290101, -0.277221, -0.016663, -0.240359, 0.258065, -0.280724, 0.534214, -0.664279, -0.253656, 0.111646, -0.379505, 0.2811, -0.482838, 0.160669, -0.097066, -0.411066, 0.114147, -0.454257, 0.110212, 0.110212, 0.110212, 0.132281, 0.113952, 0.132493, 0.083191, 0.126741, 0.126741, 0.126741, 0.155071, 0.37489, 0.081521, 0.081521, 0.288374]"
CSc1nsc(SC)c1NC(=O)Nc1nonc1C,"[-0.337044, -0.04512, 0.152755, -0.440424, 0.213887, -0.11385, 0.029364, -0.364216, 0.120949, -0.447182, 0.706727, -0.654911, -0.435344, 0.295284, -0.363038, 0.051894, -0.285496, 0.194057, -0.38571, 0.161791, 0.13673, 0.137394, 0.143192, 0.148676, 0.170295, 0.37352, 0.372223, 0.149324, 0.158025, 0.156247]"
COc1cccc(OC)c1Cc1nc(C2C[NH+](C)CCO2)no1,"[-0.12666, -0.20834, 0.225891, -0.276359, -0.036551, -0.28214, 0.231889, -0.216303, -0.132371, -0.135039, -0.247975, 0.464587, -0.543264, 0.310169, 0.134135, -0.113785, 0.060543, -0.24669, -0.087594, 0.043695, -0.327598, -0.313548, -0.075382, 0.105863, 0.105863, 0.105863, 0.126871, 0.111304, 0.126871, 0.105863, 0.105863, 0.105863, 0.147527, 0.147527, 0.099667, 0.140384, 0.140384, 0.340646, 0.146654, 0.146654, 0.146654, 0.132215, 0.132215, 0.08897, 0.08897]"
Fc1c(N2CCOCC2)cc2n(CC)cc([N+]([O-])=O)c(=O)c2c1,"[-0.137773, 0.203671, 0.122549, -0.095331, -0.076994, 0.054068, -0.355399, 0.043852, -0.073478, -0.286814, 0.154762, 0.037478, 0.007659, -0.355218, 0.061055, -0.149948, 0.634502, -0.50014, -0.469976, 0.402388, -0.622158, -0.112638, -0.198906, 0.116833, 0.08926, 0.064481, 0.082566, 0.063207, 0.091255, 0.105934, 0.080984, 0.125332, 0.109546, 0.106501, 0.12497, 0.125902, 0.13571, 0.141489, 0.148821]"
[O-][N+](=O)/C=C/[C@@H]1[C@]2(C)C(=CC(=NNC(=N)N)CC2)CC1,"[-0.458063, 0.654069, -0.456137, -0.173465, 0.015898, -0.036722, 0.114816, -0.378245, 0.128289, -0.280617, 0.244328, -0.352166, -0.322843, 0.659651, -0.989028, -0.759428, -0.191655, -0.174694, -0.174381, -0.153533, 0.163678, 0.124226, 0.103907, 0.118713, 0.119836, 0.119746, 0.145856, 0.317942, 0.359465, 0.377628, 0.390708, 0.096368, 0.094911, 0.082676, 0.090931, 0.102888, 0.101815, 0.081915, 0.090717]"
O=C([O-])CC1CCn2c(Br)ccc2C1,"[-0.871003, 0.745871, -0.824363, -0.317295, 0.061345, -0.176958, -0.012762, -0.048554, 0.081326, -0.109632, -0.270717, -0.298712, 0.139334, -0.21332, 0.112468, 0.112468, 0.054248, 0.093747, 0.093747, 0.080483, 0.080483, 0.148404, 0.143873, 0.097759, 0.097759]"
Cc1cc2c(cc1C)n1c(=O)n(C)c(=O)c(C#N)c1n2C,"[-0.368504, 0.115734, -0.235699, 0.079992, 0.112153, -0.224577, 0.107908, -0.365267, -0.175329, 0.61977, -0.579155, -0.173839, -0.209261, 0.528353, -0.62332, -0.31675, 0.360593, -0.555745, 0.290475, 0.005296, -0.228977, 0.122525, 0.122525, 0.122525, 0.146165, 0.135325, 0.122525, 0.122525, 0.122525, 0.129382, 0.129382, 0.129382, 0.143788, 0.143788, 0.143788]"
N#CCC(=O)COc1ccc(Oc2ccccc2)cc1,"[-0.554875, 0.414519, -0.349594, 0.546874, -0.520261, -0.092143, -0.267796, 0.24331, -0.20358, -0.182048, 0.23272, -0.288509, 0.264315, -0.220429, -0.0742, -0.134848, -0.0742, -0.220429, -0.182048, -0.20358, 0.223408, 0.223408, 0.140729, 0.140729, 0.137738, 0.135604, 0.132286, 0.1104, 0.106471, 0.1104, 0.132286, 0.135604, 0.137738]"
O=c1n(C)n(CC(=C)C)c2c1cc(NC(=O)CCOCC)cc2,"[-0.643614, 0.475402, -0.073943, -0.231354, -0.081647, -0.097626, 0.192279, -0.410676, -0.377787, 0.12004, -0.12774, -0.173592, 0.232401, -0.424236, 0.613014, -0.623089, -0.317297, 0.082173, -0.350626, 0.117529, -0.370396, -0.149625, -0.162194, 0.117056, 0.117056, 0.117056, 0.097957, 0.097957, 0.140555, 0.140555, 0.117945, 0.117945, 0.117945, 0.148634, 0.365471, 0.134857, 0.134857, 0.054012, 0.054012, 0.050743, 0.050743, 0.114128, 0.114128, 0.114128, 0.123138, 0.141725]"
C[NH2+]C(C)c1ccccc1NS(=O)(=O)C(F)F,"[-0.194595, -0.191066, 0.162532, -0.400185, -0.039488, -0.13296, -0.090099, -0.080267, -0.172298, 0.199211, -0.565243, 1.102322, -0.576097, -0.576097, 0.254829, -0.170576, -0.170576, 0.137147, 0.137147, 0.137147, 0.357181, 0.357181, 0.067644, 0.134937, 0.134937, 0.134937, 0.131284, 0.116203, 0.117262, 0.136952, 0.380728, 0.159965]"
Clc1c(Cl)ccc([C@@]23[C@@](C(=O)N)(C[NH2+]CC2)C3)c1,"[-0.113134, 0.094562, 0.087454, -0.116565, -0.1356, -0.118606, 0.061368, 0.08649, -0.063863, 0.616413, -0.706347, -0.670776, -0.032611, -0.199266, -0.004297, -0.192801, -0.316433, -0.191167, 0.141074, 0.11759, 0.37786, 0.393989, 0.107109, 0.125678, 0.373271, 0.390272, 0.105982, 0.109352, 0.097449, 0.115703, 0.150827, 0.157657, 0.151366]"
CC(Sc1ccc2nnnn2n1)c1cccs1,"[-0.354383, 0.059623, -0.078015, 0.192602, -0.119866, -0.093958, 0.24132, -0.36376, -0.08864, -0.203722, 0.238827, -0.266817, -0.010651, -0.162362, -0.114465, -0.189308, 0.050791, 0.121744, 0.121744, 0.121744, 0.104497, 0.179597, 0.186367, 0.134198, 0.129058, 0.163834]"
Cn1oc(=O)c(-c2cccc(Br)c2)c1C(=O)[O-],"[-0.266298, 0.09442, -0.234224, 0.562308, -0.625346, -0.209087, 0.13062, -0.145307, -0.062401, -0.14934, 0.122626, -0.146655, -0.187872, 0.024109, 0.693467, -0.743934, -0.759507, 0.135336, 0.135336, 0.135336, 0.117717, 0.118502, 0.131998, 0.128195]"
COC(=O)c1nc(Cl)sc1I,"[-0.117966, -0.244158, 0.605648, -0.585243, 0.04725, -0.382569, 0.211476, -0.014196, 0.153913, -0.083252, 0.06081, 0.116095, 0.116095, 0.116095]"
Cc1cc(C)c(Cc2nnc(C(O)CC[NH3+])o2)c(C)c1,"[-0.370544, 0.168121, -0.24681, 0.113947, -0.370272, -0.037815, -0.253139, 0.417671, -0.368571, -0.360061, 0.329611, 0.183519, -0.600848, -0.223045, 0.066613, -0.437424, -0.219514, 0.113947, -0.370272, -0.24681, 0.117239, 0.117239, 0.117239, 0.113962, 0.119584, 0.119584, 0.119584, 0.142795, 0.142795, 0.096184, 0.448067, 0.107725, 0.107725, 0.090842, 0.090842, 0.395861, 0.395861, 0.395861, 0.119584, 0.119584, 0.119584, 0.113962]"
Cc1cc(Cl)nc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1,"[-0.418776, 0.418782, -0.287749, 0.354642, -0.093996, -0.389418, 0.293231, 0.53382, -0.689205, -0.071869, -0.172134, -0.002736, -0.217357, 0.691411, -0.680358, -0.351956, 0.452861, -0.433084, -0.433084, -0.433084, -0.030984, -0.462078, 0.148256, 0.148256, 0.148256, 0.190837, 0.126345, 0.095912, 0.095912, 0.078818, 0.078818, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.089126, 0.089126]"
Cc1cc(N2CCC2c2ccccc2)n2ncnc2n1,"[-0.404503, 0.40226, -0.387516, 0.317798, -0.152352, -0.020326, -0.201337, 0.105541, 0.030754, -0.139041, -0.088798, -0.099049, -0.088798, -0.139041, 0.029535, -0.353574, 0.203677, -0.618414, 0.458104, -0.594528, 0.138017, 0.138017, 0.138017, 0.155108, 0.086159, 0.086159, 0.109124, 0.109124, 0.07654, 0.113725, 0.108486, 0.108735, 0.108486, 0.113725, 0.150185]"
CC[N+]1=C(C)OCC1(COC(C)=O)COC(C)=O,"[-0.359784, 0.021247, -0.13227, 0.527423, -0.49428, -0.206922, -0.027484, 0.144281, -0.03123, -0.282579, 0.727478, -0.516353, -0.622673, -0.03123, -0.282579, 0.727478, -0.516353, -0.622673, 0.12228, 0.12228, 0.12228, 0.118106, 0.118106, 0.198706, 0.198706, 0.198706, 0.139164, 0.139164, 0.116707, 0.116707, 0.172363, 0.172363, 0.172363, 0.116707, 0.116707, 0.172363, 0.172363, 0.172363]"
CC(C)c1cc2cc(CC([NH3+])C(=O)[O-])ccc2[nH]c1=O,"[-0.36204, 0.109156, -0.36204, -0.071185, -0.110448, 0.003426, -0.17867, 0.078922, -0.224101, 0.062077, -0.435676, 0.676512, -0.785609, -0.810284, -0.129198, -0.195644, 0.205284, -0.370699, 0.529505, -0.716733, 0.107386, 0.107386, 0.107386, 0.051615, 0.107386, 0.107386, 0.107386, 0.130015, 0.130117, 0.112996, 0.112996, 0.107662, 0.384794, 0.384794, 0.384794, 0.124965, 0.141753, 0.376631]"
CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O,"[-0.328444, -0.080356, -0.145584, 0.025063, -0.18737, 0.271682, -0.356081, -0.006064, 0.234013, -0.643528, -0.155128, 0.108285, -0.627914, 0.661889, -0.63783, -0.471564, 0.577452, -0.665801, 0.108306, 0.108306, 0.108306, 0.081735, 0.081735, 0.156708, 0.089978, 0.075135, 0.075135, 0.043704, 0.443133, 0.101595, 0.058051, 0.058051, 0.439647, 0.397757]"
CCc1sc(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N,"[-0.319285, -0.115103, 0.047305, 0.07789, -0.016253, 0.101522, -0.11671, -0.072651, -0.125648, 1.136827, -0.674979, -0.695309, -0.27434, -0.304606, -0.06511, -0.12359, -0.176254, -0.043208, 0.345756, -0.527889, 0.106964, 0.107716, 0.113964, 0.104928, 0.105737, 0.136654, 0.137449, 0.164443, 0.178444, 0.134193, 0.110668, 0.115861, 0.13248, 0.130788, 0.161345]"
CC1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC(C)O1,"[-0.40431, 0.240039, -0.111419, -0.102638, 0.398554, -0.535964, 0.564944, -0.683233, -0.253213, -0.041507, 0.05143, -0.109449, -0.233122, 0.293165, -0.171378, -0.233122, -0.109449, 0.68118, -0.672679, -0.446017, -0.111419, 0.240039, -0.40431, -0.391503, 0.124363, 0.124363, 0.124363, 0.04024, 0.111543, 0.111543, 0.168616, 0.102473, 0.102473, 0.115761, 0.148565, 0.148565, 0.115761, 0.370333, 0.111543, 0.111543, 0.04024, 0.124363, 0.124363, 0.124363]"
CC(C)([NH3+])c1cn(C2c3ccccc3C3(CC[NH2+]CC3)C2O)nn1,"[-0.426981, 0.355321, -0.426981, -0.515277, 0.046472, -0.141696, 0.151642, -0.004124, -0.004722, -0.132708, -0.098181, -0.095996, -0.146177, 0.008788, 0.057551, -0.20342, -0.002962, -0.199595, -0.002962, -0.20342, 0.167556, -0.59701, -0.18734, -0.304119, 0.138946, 0.138946, 0.138946, 0.138946, 0.138946, 0.138946, 0.406946, 0.406946, 0.406946, 0.197275, 0.122543, 0.115828, 0.108848, 0.109575, 0.121819, 0.1007, 0.1007, 0.104787, 0.104787, 0.377533, 0.377533, 0.104787, 0.104787, 0.1007, 0.1007, 0.05561, 0.443315]"
S1[C@H](CO)CC[C@H]1n1c2nc(N)[nH]c(=O)c2nc1,"[-0.224385, 0.008678, 0.097844, -0.629509, -0.151869, -0.182213, 0.125661, -0.08683, 0.297451, -0.608726, 0.630582, -0.702356, -0.460062, 0.552384, -0.689906, -0.103212, -0.481444, 0.138699, 0.086074, 0.057601, 0.057601, 0.440792, 0.098561, 0.098561, 0.10739, 0.10739, 0.090042, 0.393701, 0.393701, 0.395816, 0.141982]"
O=C1NC(=O)C(C(=O)NC2CCCCC2)C(=O)N1,"[-0.644625, 0.752392, -0.50108, 0.64568, -0.581346, -0.409851, 0.595348, -0.653449, -0.428055, 0.179301, -0.184993, -0.11798, -0.129517, -0.11798, -0.184993, 0.64568, -0.581346, -0.50108, 0.414112, 0.23161, 0.356785, 0.05475, 0.082872, 0.082872, 0.069693, 0.069693, 0.068132, 0.068132, 0.069693, 0.069693, 0.082872, 0.082872, 0.414112]"
Cn1nc(NC(=O)c2cnccn2)c2c1NC(=O)CC2c1ccco1,"[-0.255309, 0.149891, -0.506514, 0.306175, -0.380146, 0.53692, -0.617393, 0.060893, 0.068115, -0.328445, 0.078996, 0.060683, -0.27707, -0.244456, 0.219739, -0.425358, 0.638985, -0.6665, -0.302326, 0.010186, 0.185039, -0.260741, -0.200991, -0.001595, -0.159682, 0.137845, 0.137845, 0.137845, 0.318913, 0.118636, 0.120657, 0.122631, 0.393997, 0.145234, 0.145234, 0.109765, 0.147681, 0.147926, 0.126692]"
CCC(C)n1c(-c2cccs2)ccc(C(C)[NH3+])c1=O,"[-0.320835, -0.134336, 0.167956, -0.391841, -0.11935, 0.200321, -0.052198, -0.138268, -0.118502, -0.184476, 0.079291, -0.239779, -0.035031, -0.150717, 0.23057, -0.40202, -0.488612, 0.465874, -0.667318, 0.104463, 0.104463, 0.104463, 0.080398, 0.080398, 0.068193, 0.118396, 0.118396, 0.118396, 0.137121, 0.135821, 0.165858, 0.141549, 0.145444, 0.076841, 0.130507, 0.130507, 0.130507, 0.402517, 0.402517, 0.402517]"
O=C(CSc1nn2c(=O)c(C3CC3)nnc2s1)n1ccnc1,"[-0.507874, 0.600153, -0.330334, 0.07604, 0.101, -0.230421, 0.034097, 0.448804, -0.562281, 0.094843, -0.068696, -0.215537, -0.213551, -0.188726, -0.33611, 0.236596, 0.127355, -0.085479, -0.095454, -0.014725, -0.46943, 0.142197, 0.204999, 0.210487, 0.111123, 0.124658, 0.107072, 0.121506, 0.122384, 0.157595, 0.139809, 0.157901]"
N#CCC1COC2(CCN(S(=O)(=O)c3ccccc3)CC2)O1,"[-0.557077, 0.400105, -0.270105, 0.199237, 0.001508, -0.368363, 0.467702, -0.280261, 0.008672, -0.314968, 1.151305, -0.646693, -0.646693, -0.120771, -0.076725, -0.087058, -0.058296, -0.087058, -0.076725, 0.008672, -0.280261, -0.389963, 0.171364, 0.171364, 0.0712, 0.086331, 0.086331, 0.120516, 0.120516, 0.080856, 0.080856, 0.128857, 0.126294, 0.121438, 0.126294, 0.128857, 0.080856, 0.080856, 0.120516, 0.120516]"
C[NH2+]C(C)c1nnc(C2CCCc3ccccc32)o1,"[-0.20729, -0.164742, 0.089303, -0.391325, 0.338401, -0.324393, -0.357188, 0.378678, -0.096354, -0.138553, -0.109285, -0.165493, 0.072494, -0.160199, -0.101206, -0.105854, -0.155424, 0.029578, -0.213226, 0.119242, 0.141081, 0.142506, 0.362497, 0.393743, 0.159712, 0.145817, 0.132208, 0.148488, 0.122569, 0.084963, 0.076416, 0.07603, 0.073235, 0.084174, 0.090947, 0.110721, 0.103764, 0.108524, 0.10544]"
Cc1ccc(C(C)[NH+]2CC(C)C[NH2+]CC(C)C2)o1,"[-0.413925, 0.293597, -0.281269, -0.214579, 0.128024, 0.089127, -0.382331, -0.04379, -0.085406, 0.026098, -0.353752, -0.052359, -0.199255, -0.047463, 0.033007, -0.355623, -0.09191, -0.217167, 0.139422, 0.139422, 0.139422, 0.155317, 0.160181, 0.135987, 0.135583, 0.135583, 0.135583, 0.291908, 0.124285, 0.124285, 0.097167, 0.115181, 0.115181, 0.115181, 0.118127, 0.118127, 0.372748, 0.372748, 0.118127, 0.118127, 0.097167, 0.115181, 0.115181, 0.115181, 0.124285, 0.124285]"
P([O-])(=O)(c1ccccc1)CCP([O-])(=O)c1ccccc1,"[1.096033, -0.899435, -0.8971, -0.176469, -0.091024, -0.108813, -0.104677, -0.108813, -0.091024, -0.339236, -0.339236, 1.096033, -0.899435, -0.8971, -0.176469, -0.091024, -0.108813, -0.104677, -0.108813, -0.091024, 0.102423, 0.103695, 0.103603, 0.103695, 0.102423, 0.102359, 0.102359, 0.102359, 0.102359, 0.102423, 0.103695, 0.103603, 0.103695, 0.102423]"
C#CCNc1nnc(C)c2nnn(Cc3ccccc3Cl)c12,"[-0.377711, -0.003559, 0.060492, -0.362966, 0.316829, -0.355635, -0.325865, 0.243248, -0.395928, 0.066703, -0.281993, -0.120845, 0.135173, -0.094816, 0.013539, -0.125177, -0.097957, -0.072572, -0.15619, 0.09994, -0.1058, -0.037925, 0.281559, 0.101633, 0.101633, 0.304533, 0.13704, 0.13704, 0.13704, 0.141784, 0.141784, 0.12352, 0.116038, 0.119817, 0.135596]"
Cc1cc(O)cc(C(=O)N2CCCC2c2nncn2C)c1,"[-0.37458, 0.203848, -0.318185, 0.348857, -0.56238, -0.275238, -0.009063, 0.493733, -0.640263, -0.173659, -0.016706, -0.129901, -0.159109, 0.082978, 0.219352, -0.373176, -0.395875, 0.096577, 0.037468, -0.231016, -0.237561, 0.121383, 0.121383, 0.121383, 0.148116, 0.463764, 0.143253, 0.077937, 0.077937, 0.084472, 0.084472, 0.096341, 0.096341, 0.093483, 0.170253, 0.130859, 0.130859, 0.130859, 0.120801]"
COCC[NH+]=C(N)C1(c2ccccc2)CCCCC1,"[-0.132893, -0.302615, 0.041986, -0.016217, -0.333258, 0.456048, -0.588429, 0.005101, 0.043067, -0.146288, -0.092537, -0.10433, -0.092537, -0.146288, -0.176108, -0.11893, -0.122198, -0.11893, -0.176108, 0.095999, 0.095999, 0.095999, 0.072791, 0.072791, 0.102675, 0.102675, 0.31609, 0.392659, 0.392659, 0.117101, 0.109184, 0.107372, 0.109184, 0.117101, 0.094736, 0.094736, 0.075416, 0.075416, 0.070291, 0.070291, 0.075416, 0.075416, 0.094736, 0.094736]"
O=C(Nc1ccc(Cl)cc1Cl)Nn1cncn1,"[-0.662219, 0.681436, -0.446822, 0.173681, -0.140503, -0.155509, 0.16499, -0.131298, -0.220581, 0.080115, -0.085488, -0.412212, 0.272595, 0.107132, -0.501723, 0.176692, -0.415361, 0.380679, 0.149316, 0.139997, 0.161755, 0.373869, 0.161559, 0.147899]"
CC(C)OC(=N)C(F)(F)C(F)(F)C(F)(F)F,"[-0.404007, 0.305302, -0.404007, -0.282545, 0.391385, -0.732324, 0.336097, -0.180284, -0.180284, 0.230892, -0.149382, -0.149382, 0.658506, -0.210601, -0.210601, -0.210601, 0.12567, 0.12567, 0.12567, 0.057949, 0.12567, 0.12567, 0.12567, 0.379865]"
Nc1ccc2nc(C(F)(F)F)n(Cc3ccco3)c(=O)c2c1,"[-0.700731, 0.312786, -0.179841, -0.138964, 0.204232, -0.442659, 0.141217, 0.706535, -0.239682, -0.232116, -0.23523, -0.105327, -0.106637, 0.18142, -0.242923, -0.207372, 0.014968, -0.160361, 0.50245, -0.60482, -0.102846, -0.230471, 0.373192, 0.377514, 0.142976, 0.129855, 0.131876, 0.133004, 0.161083, 0.148404, 0.134294, 0.134173]"
CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)C[NH+]1C,"[-0.396326, 0.1731, -0.284908, 0.333476, -0.594178, -0.329457, 0.299134, -0.57109, 0.010356, -0.134305, -0.099185, -0.110154, -0.099185, -0.134305, 0.010356, -0.134305, -0.099185, -0.110154, -0.099185, -0.134305, -0.038963, -0.377482, -0.067285, -0.002826, -0.240819, 0.130917, 0.130917, 0.130917, 0.083137, 0.121038, 0.121038, 0.372813, 0.11199, 0.11199, 0.432294, 0.108914, 0.106118, 0.104438, 0.106118, 0.108914, 0.108914, 0.106118, 0.104438, 0.106118, 0.108914, 0.090836, 0.114041, 0.114041, 0.114041, 0.107883, 0.107883, 0.335952, 0.143484, 0.143484, 0.143484]"
NC(=O)c1nccc(Br)c1OC1CC1,"[-0.666381, 0.596162, -0.676419, 0.023899, -0.340082, 0.106511, -0.146291, 0.048342, -0.057446, 0.17471, -0.291682, 0.173836, -0.261845, -0.279221, 0.354075, 0.393905, 0.10776, 0.157468, 0.083081, 0.131526, 0.120411, 0.123188, 0.124494]"
Cc1nc2c(C[NH+](C)C)c(C)nn2c(Cl)c1C(C)C,"[-0.412537, 0.32595, -0.444742, 0.253424, -0.21453, -0.03939, 0.069312, -0.249162, -0.241704, 0.268135, -0.392914, -0.452189, 0.092523, 0.186927, -0.017669, -0.132807, 0.120054, -0.367676, -0.369246, 0.143349, 0.145303, 0.138865, 0.130261, 0.12596, 0.324478, 0.146147, 0.151275, 0.14088, 0.145357, 0.131943, 0.144239, 0.143185, 0.149306, 0.139791, 0.064242, 0.116712, 0.109571, 0.10025, 0.101388, 0.110295, 0.115444]"
C[NH+](C)C1CC[NH+](C(C[NH3+])c2cccs2)CC1,"[-0.251829, 0.049125, -0.251829, 0.104168, -0.216461, -0.036042, -0.040702, 0.046623, -0.034139, -0.427737, -0.074952, -0.144095, -0.113999, -0.175185, 0.075868, -0.036042, -0.216461, 0.146562, 0.146562, 0.146562, 0.332246, 0.146562, 0.146562, 0.146562, 0.114746, 0.126695, 0.126695, 0.124289, 0.124289, 0.330191, 0.148319, 0.139545, 0.139545, 0.399371, 0.399371, 0.399371, 0.149335, 0.137671, 0.170669, 0.124289, 0.124289, 0.126695, 0.126695]"
O=C1OC(c2c(O)oc3ccccc3c2=O)c2ccccc21,"[-0.619378, 0.610979, -0.333647, 0.194424, -0.341478, 0.525514, -0.4813, -0.228882, 0.253137, -0.202115, -0.052864, -0.108423, -0.070268, -0.140059, 0.430882, -0.608636, 0.038365, -0.125197, -0.054157, -0.10154, -0.058631, -0.124767, 0.101651, 0.494185, 0.154936, 0.121866, 0.117364, 0.111799, 0.124062, 0.12331, 0.123267, 0.1256]"
Cc1nn(Cc2c(C#N)c(C)nn2-c2ccccc2)c(=O)c(C#N)c1C,"[-0.399193, 0.206941, -0.219772, 0.062519, -0.107072, 0.120001, -0.194856, 0.365998, -0.531826, 0.272575, -0.394394, -0.415032, 0.119134, 0.121913, -0.158961, -0.079133, -0.087154, -0.079133, -0.158961, 0.447342, -0.614608, -0.14261, 0.337571, -0.466947, 0.161356, -0.383547, 0.14353, 0.14353, 0.14353, 0.143542, 0.143542, 0.144535, 0.144535, 0.144535, 0.127557, 0.119105, 0.115022, 0.119105, 0.127557, 0.152742, 0.152742, 0.152742]"
CC(=O)c1cccc(C#Cc2cccc(C(C)=O)n2)n1,"[-0.479812, 0.528223, -0.565691, 0.122908, -0.132109, -0.022159, -0.13584, 0.291988, -0.118152, -0.118152, 0.291988, -0.13584, -0.022159, -0.132109, 0.122908, 0.528223, -0.479812, -0.565691, -0.413396, -0.413396, 0.162993, 0.162993, 0.162993, 0.147151, 0.137736, 0.150172, 0.150172, 0.137736, 0.147151, 0.162993, 0.162993, 0.162993]"
O=[N+]([O-])c1nc(C)ccc1OCC(=O)N1C[C@@H](C)C[C@H](C)C1,"[-0.416737, 0.599527, -0.403618, 0.088932, -0.429545, 0.326651, -0.4116, -0.130978, -0.148993, 0.202721, -0.201684, -0.085354, 0.50566, -0.670795, -0.150448, -0.061013, 0.065433, -0.362013, -0.199831, 0.065433, -0.362013, -0.061013, 0.135771, 0.135771, 0.135771, 0.14705, 0.166535, 0.137516, 0.137516, 0.081579, 0.081579, 0.056652, 0.107505, 0.107505, 0.107505, 0.080352, 0.080352, 0.056652, 0.107505, 0.107505, 0.107505, 0.081579, 0.081579]"
s1nc(SCCc2ccccc2)c(C2=CCC[NH+](C)C2)n1,"[0.334867, -0.421613, 0.142158, -0.047842, -0.133152, -0.158766, 0.106099, -0.158508, -0.098956, -0.1111, -0.093715, -0.158917, 0.194868, -0.012884, -0.10837, -0.146922, -0.035217, 0.040372, -0.241569, -0.076051, -0.411295, 0.109534, 0.108982, 0.095978, 0.094975, 0.114722, 0.107347, 0.104463, 0.103532, 0.115097, 0.124158, 0.112873, 0.120488, 0.117184, 0.117536, 0.343054, 0.147612, 0.141872, 0.142681, 0.137048, 0.137377]"
S(=O)(=O)(ON1C(=O)c2c(cccc2)C1=O)c1c(C)cc(C)cc1,"[1.189739, -0.570526, -0.586932, -0.255515, -0.123424, 0.500615, -0.489079, -0.073834, -0.072222, -0.059609, -0.062433, -0.064503, -0.061116, 0.488165, -0.455749, -0.209582, 0.211003, -0.40484, -0.22424, 0.214947, -0.385933, -0.163836, -0.05921, 0.138263, 0.130273, 0.130273, 0.138263, 0.130981, 0.130981, 0.130981, 0.133947, 0.13021, 0.13021, 0.13021, 0.130484, 0.13304]"
Cc1c(C2CCOC(C)(C)C2)nc(N)c(C#N)c1C1CC[NH2+]CC1,"[-0.365192, -0.022747, 0.238867, -0.002819, -0.199072, 0.085297, -0.393505, 0.401041, -0.434255, -0.434255, -0.257603, -0.544569, 0.454864, -0.661984, -0.213348, 0.354193, -0.558781, 0.078432, -0.010303, -0.194151, 0.00102, -0.190549, 0.00102, -0.194151, 0.122355, 0.122355, 0.122355, 0.063562, 0.090844, 0.090844, 0.056538, 0.056538, 0.122816, 0.122816, 0.122816, 0.122816, 0.122816, 0.122816, 0.095306, 0.095306, 0.381178, 0.381178, 0.070067, 0.104677, 0.104677, 0.105838, 0.105838, 0.367583, 0.367583, 0.105838, 0.105838, 0.104677, 0.104677]"
O=C([O-])c1cccc2c1OC(F)(F)C(F)(F)O2,"[-0.818028, 0.714552, -0.802461, -0.122733, -0.107833, -0.08519, -0.168061, 0.147161, 0.136997, -0.297088, 0.536737, -0.192347, -0.192347, 0.54268, -0.194418, -0.194418, -0.299271, 0.121124, 0.117619, 0.157327]"
CCn1cc(-c2cc(C(C)(C)CC)nc(N)c2C#N)cn1,"[-0.351745, -0.004522, 0.192785, -0.109904, -0.065274, 0.14696, -0.30218, 0.273629, 0.153217, -0.37615, -0.37615, -0.119933, -0.320359, -0.492866, 0.449084, -0.652538, -0.2108, 0.357818, -0.573355, -0.027449, -0.425856, 0.116671, 0.116671, 0.116671, 0.094958, 0.094958, 0.166025, 0.129742, 0.109239, 0.109239, 0.109239, 0.109239, 0.109239, 0.109239, 0.072579, 0.072579, 0.102065, 0.102065, 0.102065, 0.378611, 0.378611, 0.135879]"
O=C(Nc1nnc(CCc2ccccc2)s1)c1cn2cccnc2n1,"[-0.593751, 0.579782, -0.39574, 0.334549, -0.35007, -0.287099, 0.214436, -0.185121, -0.157106, 0.102953, -0.159871, -0.097781, -0.118235, -0.097781, -0.159871, 0.002931, 0.04775, -0.117081, 0.030672, 0.058484, -0.213312, 0.172816, -0.465538, 0.440286, -0.577145, 0.372526, 0.120684, 0.120684, 0.088098, 0.088098, 0.113846, 0.105545, 0.106752, 0.105545, 0.113846, 0.193639, 0.178278, 0.162558, 0.120745]"
CN(c1ccccc1)S(=O)(=O)OCC(F)(F)F,"[-0.211559, -0.277765, 0.175179, -0.176825, -0.081407, -0.107617, -0.081407, -0.176825, 1.276083, -0.580858, -0.580858, -0.34475, -0.143013, 0.778567, -0.252198, -0.252198, -0.252198, 0.126076, 0.126076, 0.126076, 0.128189, 0.112887, 0.110403, 0.112887, 0.128189, 0.159433, 0.159433]"
O=C(c1ccc(C2OCCO2)s1)C1CCCC1,"[-0.558266, 0.456621, -0.134651, -0.086341, -0.143576, -0.053325, 0.337086, -0.362767, 0.040005, 0.042142, -0.359481, 0.0799, -0.075031, -0.135386, -0.117736, -0.120156, -0.135222, 0.141168, 0.139678, 0.069096, 0.080768, 0.080768, 0.080768, 0.080768, 0.085567, 0.073321, 0.073321, 0.06858, 0.06858, 0.06858, 0.06858, 0.073321, 0.073321]"
CCCC[NH2+]CC(=O)n1c(=O)sc2ccccc12,"[-0.327346, -0.071643, -0.157535, -0.007537, -0.171122, -0.173101, 0.567807, -0.478602, -0.222793, 0.466623, -0.479589, -0.001715, -0.019798, -0.120028, -0.092698, -0.086611, -0.171841, 0.150086, 0.099674, 0.099674, 0.099674, 0.06794, 0.06794, 0.088368, 0.088368, 0.107575, 0.107575, 0.357949, 0.357949, 0.170214, 0.170214, 0.138705, 0.119849, 0.119323, 0.136453]"
CC(C)=C(C(=O)[O-])c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.370545, 0.161339, -0.370545, -0.20526, 0.722462, -0.833652, -0.829487, 0.078987, -0.133157, -0.193907, 0.178262, -0.034768, -0.165901, 0.088183, -0.367884, -0.367884, 0.556087, -0.661701, -0.407376, 0.114613, 0.114613, 0.114613, 0.114613, 0.114613, 0.114613, 0.106971, 0.13076, 0.119478, 0.121369, 0.121369, 0.121369, 0.121369, 0.121369, 0.121369, 0.383641]"
o1nc2c(n1)CC=C(c1nn3c(ncc3-c3ccncc3)cc1)C2,"[0.057839, -0.279225, 0.176497, 0.171854, -0.279816, -0.161595, -0.123715, 0.008403, 0.195262, -0.285104, 0.142895, 0.264236, -0.530731, -0.005076, 0.008966, 0.104758, -0.189966, 0.116931, -0.441271, 0.108675, -0.184444, -0.115137, -0.160597, -0.201298, 0.133314, 0.133314, 0.130546, 0.147236, 0.131685, 0.096805, 0.096805, 0.131685, 0.166721, 0.156534, 0.138507, 0.138507]"
Fc1ccccc1-c1nc2sc3c(n2n1)CC[NH2+]C3,"[-0.161802, 0.28602, -0.231419, -0.049267, -0.120334, -0.086296, -0.109773, 0.330329, -0.524565, 0.210913, 0.089666, -0.09211, 0.102787, 0.115038, -0.394203, -0.201029, 0.005622, -0.194854, -0.022477, 0.151439, 0.114809, 0.118848, 0.111815, 0.13293, 0.13293, 0.118522, 0.118522, 0.381176, 0.381176, 0.142794, 0.142794]"
CC([NH3+])C1CCCC[NH+]1C1CCCc2sccc21,"[-0.405871, 0.177331, -0.466821, 0.0663, -0.19552, -0.124257, -0.151395, -0.035971, -0.067605, 0.08735, -0.19717, -0.103768, -0.152649, 0.004546, 0.047, -0.182287, -0.177674, -0.046266, 0.134491, 0.134491, 0.134491, 0.108393, 0.399302, 0.399302, 0.399302, 0.124472, 0.106813, 0.106813, 0.081778, 0.081778, 0.097116, 0.097116, 0.114508, 0.114508, 0.309206, 0.098983, 0.101992, 0.101992, 0.086363, 0.086363, 0.096371, 0.096371, 0.162005, 0.150405]"
COCC[NH2+]C(C)(COC)c1nc2c(s1)CCCC2,"[-0.132562, -0.298108, 0.039512, -0.039793, -0.233185, 0.235728, -0.426007, -0.033355, -0.242471, -0.137688, 0.104224, -0.414738, 0.164963, -0.048728, 0.038215, -0.143424, -0.116764, -0.116986, -0.17919, 0.094562, 0.094562, 0.094562, 0.07755, 0.07755, 0.118881, 0.118881, 0.358658, 0.358658, 0.145148, 0.145148, 0.145148, 0.091907, 0.091907, 0.097847, 0.097847, 0.097847, 0.092688, 0.092688, 0.076898, 0.076898, 0.075051, 0.075051, 0.092207, 0.092207]"
O=C(OC(C)(C)C)C#C[C@@H](O/C=C/C(=O)OC(C)(C)C)C(C)C,"[-0.585921, 0.700335, -0.323388, 0.45012, -0.434121, -0.434121, -0.434121, -0.257669, 0.022284, 0.155029, -0.210611, 0.188476, -0.426422, 0.662612, -0.647795, -0.354235, 0.450654, -0.431711, -0.431711, -0.431711, 0.067297, -0.361447, -0.361447, 0.128546, 0.128546, 0.128546, 0.128546, 0.128546, 0.128546, 0.128546, 0.128546, 0.128546, 0.125648, 0.118972, 0.168439, 0.125285, 0.125285, 0.125285, 0.125285, 0.125285, 0.125285, 0.125285, 0.125285, 0.125285, 0.069362, 0.110455, 0.110455, 0.110455, 0.110455, 0.110455, 0.110455]"
[NH2+]=C(N1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1)N,"[-0.691314, 0.619801, -0.222807, 0.13441, -0.192381, -0.163826, 0.108978, -0.160347, -0.099885, -0.117491, -0.102168, -0.164557, -0.165053, -0.170891, 0.12419, -0.189734, -0.167677, 0.112155, -0.161594, -0.099219, -0.121529, -0.096639, -0.166956, -0.695681, 0.405396, 0.383926, 0.068152, 0.073159, 0.088345, 0.084185, 0.087214, 0.112856, 0.103205, 0.104827, 0.106013, 0.112017, 0.096298, 0.089401, 0.091254, 0.099748, 0.068882, 0.089398, 0.087863, 0.084044, 0.090647, 0.112685, 0.10509, 0.105971, 0.103467, 0.109753, 0.377743, 0.408674]"
O=C1N2N([C@H](c3ccccc3)N1c1ccccc1)CCC2,"[-0.641601, 0.582654, -0.209517, -0.194953, 0.154296, 0.015321, -0.124559, -0.08624, -0.096625, -0.08624, -0.124559, -0.24516, 0.199793, -0.183264, -0.081052, -0.12149, -0.081052, -0.183264, -0.034502, -0.160091, -0.018858, 0.064174, 0.112777, 0.108628, 0.109591, 0.108628, 0.112777, 0.125012, 0.112267, 0.108117, 0.112267, 0.125012, 0.079925, 0.079925, 0.094861, 0.094861, 0.086071, 0.086071]"
CC(C)([NH3+])c1nncn1-c1ccccc1Br,"[-0.428735, 0.336396, -0.431514, -0.490894, 0.194173, -0.330047, -0.35191, 0.115764, -0.071114, 0.10999, -0.142064, -0.079724, -0.060039, -0.128603, 0.037783, -0.083061, 0.153432, 0.13335, 0.134488, 0.153445, 0.138042, 0.144185, 0.417166, 0.405758, 0.395978, 0.184194, 0.151649, 0.125811, 0.124298, 0.141804]"
COc1cc(OC)c([NH+]=C(N)C(C)C)cc1Cl,"[-0.128071, -0.217856, 0.239397, -0.356366, 0.210288, -0.198636, -0.133771, 0.085113, -0.362508, 0.499115, -0.614439, 0.016505, -0.352301, -0.352301, -0.202978, 0.016921, -0.126131, 0.114035, 0.114035, 0.114035, 0.155912, 0.11297, 0.11297, 0.11297, 0.387839, 0.402636, 0.402636, 0.102278, 0.114836, 0.114836, 0.114836, 0.114836, 0.114836, 0.114836, 0.156686]"
Nc1c(I)cnc(Cl)c1N,"[-0.615618, 0.236901, -0.13528, -0.074997, 0.070947, -0.47901, 0.184098, -0.127899, 0.091712, -0.674445, 0.362426, 0.362426, 0.103397, 0.347672, 0.347672]"
O=S1(=O)c2ccccc2C([NH+]2CCOCC2)C1c1ccccc1,"[-0.630988, 1.118829, -0.630988, -0.144269, -0.069039, -0.081373, -0.045778, -0.136695, 0.048282, 0.058996, -0.025005, -0.092758, 0.036034, -0.333894, 0.036034, -0.092758, -0.241531, 0.065684, -0.14228, -0.087876, -0.0918, -0.087876, -0.14228, 0.146572, 0.129002, 0.123253, 0.148467, 0.134077, 0.329284, 0.138457, 0.138457, 0.095534, 0.095534, 0.095534, 0.095534, 0.138457, 0.138457, 0.176029, 0.129896, 0.110943, 0.109001, 0.110943, 0.129896]"
CN(CC(O)C[NH+]1CCOCC1)C(=O)C#Cc1ccccc1,"[-0.228457, -0.067871, -0.11598, 0.221203, -0.609637, -0.125203, 0.015036, -0.083725, 0.046949, -0.326091, 0.046949, -0.083725, 0.54829, -0.630716, -0.248674, 0.006977, 0.096881, -0.120417, -0.091198, -0.078494, -0.091198, -0.120417, 0.12117, 0.12117, 0.12117, 0.118387, 0.118387, 0.05017, 0.374029, 0.131464, 0.131464, 0.314307, 0.129059, 0.129059, 0.081276, 0.081276, 0.081276, 0.081276, 0.129059, 0.129059, 0.124942, 0.115849, 0.11488, 0.115849, 0.124942]"
CC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F,"[-0.351571, -0.021769, 0.185936, -0.609293, 0.032739, -0.136647, -0.098772, -0.104895, -0.098772, -0.136647, -0.035305, -0.522011, 0.703941, -0.234796, -0.234796, -0.234796, 0.703941, -0.234796, -0.234796, -0.234796, 0.113375, 0.113375, 0.113375, 0.086293, 0.039517, 0.432508, 0.109507, 0.107681, 0.106453, 0.107681, 0.109507, 0.45863]"
Cc1nn2c(=O)c(-c3ccccc3)c(O)[nH]c2c1C(=O)[O-],"[-0.38385, 0.307703, -0.475875, -0.00566, 0.513807, -0.640571, -0.35249, 0.093836, -0.144094, -0.089906, -0.098929, -0.089906, -0.144094, 0.479934, -0.481302, -0.34826, 0.298068, -0.337251, 0.72788, -0.811403, -0.822377, 0.136063, 0.136063, 0.136063, 0.117823, 0.110381, 0.11076, 0.110381, 0.117823, 0.455555, 0.37383]"
C=CCCn1c(=O)c(I)cn(C)c1=O,"[-0.35522, -0.023555, -0.154703, -0.000396, -0.22315, 0.531994, -0.613918, -0.208883, -0.04039, 0.070389, -0.044476, -0.222281, 0.595494, -0.634067, 0.139174, 0.136375, 0.09775, 0.093666, 0.094463, 0.092569, 0.096119, 0.179033, 0.128075, 0.135423, 0.130513]"
[NH3+]Cc1cnn(CC(=O)Nc2ccc(Br)cc2)c1,"[-0.457429, 0.036739, -0.059251, -0.050893, -0.429114, 0.221453, -0.215353, 0.599005, -0.654943, -0.411704, 0.237208, -0.181466, -0.126677, 0.093585, -0.152173, -0.12473, -0.185103, -0.122123, 0.407025, 0.402947, 0.39519, 0.115587, 0.102022, 0.141848, 0.173245, 0.148643, 0.366942, 0.149445, 0.133362, 0.133263, 0.143049, 0.170399]"
S(=O)(=O)(NC1C[NH2+]C1)c1ccc(-c2c3c(ncc2)[nH]cc3)cc1,"[1.204622, -0.6355, -0.639532, -0.593262, 0.154521, -0.077873, -0.208014, -0.055266, -0.130572, -0.072903, -0.126198, 0.098968, 0.065832, -0.066644, 0.326614, -0.502682, 0.107375, -0.228794, -0.302816, 0.021934, -0.282981, -0.115974, -0.072835, 0.379292, 0.080953, 0.133823, 0.12258, 0.383295, 0.382411, 0.12245, 0.139727, 0.13462, 0.134906, 0.08689, 0.127634, 0.375045, 0.12947, 0.13631, 0.129455, 0.133122]"
CC1CCCC(C)N1C(=O)CN1C=Nc2ccccc2S1(=O)=O,"[-0.396539, 0.186816, -0.182005, -0.115678, -0.175446, 0.17755, -0.395243, -0.217022, 0.50471, -0.630602, -0.165509, -0.221385, 0.259095, -0.550404, 0.265979, -0.165457, -0.046469, -0.10106, -0.06419, -0.211, 1.191413, -0.6129, -0.60769, 0.112641, 0.113915, 0.121619, 0.047979, 0.092836, 0.081539, 0.071962, 0.077086, 0.078064, 0.085574, 0.068065, 0.112433, 0.115323, 0.121951, 0.164399, 0.145896, 0.13614, 0.135192, 0.124692, 0.128353, 0.137376]"
CC(C)OC(=O)c1cc2ccsc2n1CC(=O)NC1CCCC1,"[-0.414191, 0.325195, -0.414191, -0.332209, 0.581136, -0.586755, -0.075151, -0.216897, 0.001488, -0.142166, -0.193591, 0.040046, 0.037763, 0.016305, -0.176658, 0.568131, -0.685692, -0.432775, 0.196011, -0.182277, -0.115068, -0.115068, -0.182277, 0.122731, 0.122731, 0.122731, 0.046198, 0.122731, 0.122731, 0.122731, 0.155119, 0.143154, 0.16555, 0.137271, 0.137271, 0.349002, 0.050982, 0.07881, 0.07881, 0.06568, 0.06568, 0.06568, 0.06568, 0.07881, 0.07881]"
NC(=[NH2+])CCSc1ccc(C(F)(F)F)cn1,"[-0.644207, 0.599983, -0.642808, -0.255574, -0.122419, -0.082556, 0.224301, -0.174361, -0.01701, -0.200731, 0.771315, -0.257018, -0.257018, -0.257018, 0.112993, -0.368029, 0.41409, 0.41409, 0.41487, 0.41487, 0.143363, 0.143363, 0.107636, 0.107636, 0.153385, 0.14303, 0.113822]"
O=C(Nc1nnc2ccccn12)c1c2c(nc3ccccc13)CCC2,"[-0.607303, 0.59854, -0.459306, 0.396788, -0.372016, -0.413429, 0.30269, -0.183791, -0.045848, -0.147331, 0.016767, -0.068538, -0.110539, 0.021595, 0.269537, -0.491007, 0.213238, -0.170866, -0.079983, -0.087787, -0.142127, 0.012893, -0.202776, -0.104472, -0.16287, 0.378634, 0.160703, 0.135171, 0.147336, 0.162495, 0.120566, 0.11704, 0.116167, 0.118163, 0.104755, 0.104755, 0.077989, 0.077989, 0.098091, 0.098091]"
CC(C)c1ccnc(NS(C)(=O)=O)c1OC1CC1,"[-0.359843, 0.096913, -0.359843, 0.047717, -0.220216, 0.093903, -0.443129, 0.327555, -0.54691, 1.359474, -0.565873, -0.673418, -0.673418, 0.045118, -0.277976, 0.162524, -0.272477, -0.272477, 0.109471, 0.109471, 0.109471, 0.057557, 0.109471, 0.109471, 0.109471, 0.127325, 0.094676, 0.34432, 0.220102, 0.220102, 0.220102, 0.082146, 0.127304, 0.127304, 0.127304, 0.127304]"
COC(=O)C(c1cc(F)ccc1F)N(C)C(=O)c1occc1C,"[-0.12962, -0.233292, 0.590474, -0.592446, -0.044314, -0.029162, -0.24739, 0.288841, -0.167389, -0.202805, -0.191105, 0.224453, -0.14258, -0.116677, -0.229495, 0.463013, -0.635217, -0.02274, -0.12716, 0.06063, -0.273402, 0.127936, -0.358029, 0.118485, 0.118485, 0.118485, 0.125519, 0.155045, 0.153096, 0.158625, 0.116384, 0.116384, 0.116384, 0.146004, 0.16599, 0.126197, 0.126197, 0.126197]"
O=C(OC)N[C@@H](c1occc1)[C@@]1(C(=O)C)C(=O)CCC1,"[-0.728896, 0.747877, -0.265701, -0.119685, -0.490322, 0.092006, 0.144716, -0.15446, 0.01948, -0.204393, -0.225388, -0.136972, 0.543442, -0.50904, -0.475909, 0.521972, -0.516018, -0.274087, -0.105556, -0.177374, 0.109273, 0.109273, 0.109273, 0.320033, 0.105753, 0.132262, 0.149215, 0.160016, 0.160607, 0.160607, 0.160607, 0.138645, 0.138645, 0.083562, 0.083562, 0.09649, 0.09649]"
CC(C)c1nsc(Oc2ccc(S(C)(=O)=O)cc2)n1,"[-0.350714, 0.046402, -0.350714, 0.417078, -0.479813, 0.129138, 0.359652, -0.187972, 0.256558, -0.178315, -0.047142, -0.13104, 1.208393, -0.55686, -0.687925, -0.687925, -0.047142, -0.178315, -0.555678, 0.112355, 0.112355, 0.112355, 0.078971, 0.112355, 0.112355, 0.112355, 0.171237, 0.14274, 0.213759, 0.213759, 0.213759, 0.14274, 0.171237]"
O=C(N)C(c1ccccc1)(c1ccccc1)CCn1c(C)[n+](C)cc1,"[-0.659017, 0.610724, -0.687938, -0.048999, 0.054073, -0.140875, -0.090007, -0.108858, -0.088559, -0.147324, 0.053845, -0.137644, -0.082954, -0.1078, -0.08487, -0.147535, -0.193359, -0.032579, 0.010342, 0.303821, -0.437323, 0.060467, -0.238672, -0.108258, -0.100089, 0.370299, 0.395627, 0.107, 0.109215, 0.108822, 0.108133, 0.11909, 0.110107, 0.110632, 0.109473, 0.109356, 0.110537, 0.098497, 0.099897, 0.111418, 0.089761, 0.172816, 0.145731, 0.169311, 0.135336, 0.136733, 0.154518, 0.182758, 0.18432]"
O=S(=O)(NC1CCCCC1O)c1ccc(F)c(F)c1F,"[-0.628855, 1.223271, -0.628855, -0.587718, 0.122218, -0.184305, -0.117786, -0.124786, -0.203811, 0.222358, -0.644878, -0.237208, -0.038564, -0.212861, 0.234665, -0.12021, 0.064165, -0.097115, 0.216742, -0.108289, 0.345663, 0.053509, 0.080617, 0.080617, 0.07448, 0.07448, 0.073928, 0.073928, 0.088184, 0.088184, 0.043723, 0.439664, 0.151182, 0.183662]"
CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C)C1CC1,"[-0.377057, 0.128845, -0.26894, 0.592697, -0.52093, -0.105982, 0.326987, -0.466458, -0.105982, 0.326987, -0.466458, 0.592697, -0.52093, -0.26894, 0.128845, -0.377057, 0.187778, -0.401808, -0.082515, -0.217348, -0.217348, 0.124045, 0.124045, 0.124045, 0.082047, 0.082047, 0.082047, 0.082047, 0.124045, 0.124045, 0.124045, 0.148379, 0.148379, 0.148379, 0.098829, 0.124122, 0.124122, 0.124122, 0.124122]"
Cc1cccc(S(=O)(=O)NC2c3ccccc3CC2O)c1C#N,"[-0.390032, 0.167775, -0.129104, -0.036321, -0.086186, -0.121864, 1.185237, -0.615031, -0.615031, -0.556978, 0.085846, -0.009791, -0.130336, -0.106433, -0.104719, -0.15222, 0.078323, -0.247119, 0.23316, -0.651337, -0.034122, 0.315606, -0.476937, 0.138625, 0.138625, 0.138625, 0.136836, 0.134155, 0.140862, 0.377288, 0.072545, 0.085415, 0.10556, 0.106518, 0.112723, 0.106312, 0.106312, 0.060689, 0.436523]"
COc1ccc(C(C)(C)[NH+]2CC[NH2+]CC2)c(C)c1C,"[-0.131874, -0.218564, 0.205709, -0.234717, -0.124171, -0.097512, 0.297464, -0.431459, -0.431459, -0.083189, -0.081373, -0.034298, -0.183012, -0.034298, -0.081373, 0.094556, -0.372222, -0.00986, -0.356577, 0.1056, 0.1056, 0.1056, 0.12784, 0.124582, 0.142019, 0.142019, 0.142019, 0.142019, 0.142019, 0.142019, 0.301021, 0.143229, 0.143229, 0.137056, 0.137056, 0.370747, 0.370747, 0.137056, 0.137056, 0.143229, 0.143229, 0.123797, 0.123797, 0.123797, 0.117283, 0.117283, 0.117283]"
Nc1ccccc1SCC1C[NH2+]C2Nc3ccccc3C(=O)N12,"[-0.698801, 0.275464, -0.224891, -0.070612, -0.155327, -0.113708, -0.068679, -0.13612, -0.210267, 0.12147, -0.054555, -0.26629, 0.367392, -0.416423, 0.261165, -0.219488, -0.044229, -0.148188, -0.066171, -0.192632, 0.52789, -0.628353, -0.259828, 0.338274, 0.338274, 0.128421, 0.105872, 0.107374, 0.112682, 0.122028, 0.122028, 0.09781, 0.122271, 0.122271, 0.371999, 0.371999, 0.106273, 0.37391, 0.137429, 0.116328, 0.113503, 0.112438]"
Fc1c(Cl)ncc2c1COC21CC[NH+](Cc2ccccc2)CC1,"[-0.116569, 0.163586, 0.183251, -0.09641, -0.394747, 0.074405, -0.047958, -0.014064, 0.046945, -0.361889, 0.279381, -0.2485, -0.02337, -0.011059, -0.098719, 0.063008, -0.148241, -0.092241, -0.095003, -0.092241, -0.148241, -0.02337, -0.2485, 0.126228, 0.096387, 0.096387, 0.123552, 0.123552, 0.116844, 0.116844, 0.326762, 0.132414, 0.132414, 0.125298, 0.109913, 0.107947, 0.109913, 0.125298, 0.116844, 0.116844, 0.123552, 0.123552]"
CC(C(=O)Nc1c[nH]c(=O)[nH]c1=O)(C(F)(F)F)C(F)(F)F,"[-0.368837, -0.286767, 0.542749, -0.568899, -0.352227, -0.01539, 0.056852, -0.369191, 0.71673, -0.705213, -0.467833, 0.536945, -0.617, 0.762669, -0.236706, -0.236706, -0.236706, 0.762669, -0.236706, -0.236706, -0.236706, 0.156344, 0.156344, 0.156344, 0.333955, 0.165477, 0.413931, 0.410587]"
S=C(N1[C@H](C)[C@H](c2ccccc2)OCC1)NC(=O)c1ccccc1,"[-0.663213, 0.435173, -0.093193, 0.110103, -0.389993, 0.109453, 0.040097, -0.131321, -0.096173, -0.106206, -0.096327, -0.146116, -0.332931, 0.04912, -0.079505, -0.461082, 0.591628, -0.617905, -0.060185, -0.11742, -0.087401, -0.088258, -0.091229, -0.107332, 0.069892, 0.126336, 0.126336, 0.126336, 0.059656, 0.110774, 0.108135, 0.105541, 0.108135, 0.110774, 0.081924, 0.081924, 0.123016, 0.123016, 0.372216, 0.124579, 0.116239, 0.114569, 0.116239, 0.124579]"
Cn1c(SCCOC(C)(C)C)nnc1-c1ccco1,"[-0.226378, 0.011761, 0.207526, -0.046791, -0.168708, 0.081563, -0.376249, 0.428389, -0.427256, -0.437963, -0.434019, -0.37125, -0.385408, 0.199693, 0.117289, -0.197951, -0.194282, 0.04691, -0.163295, 0.135464, 0.135941, 0.132692, 0.117662, 0.116296, 0.065844, 0.06698, 0.118718, 0.123233, 0.118117, 0.13176, 0.124381, 0.117738, 0.117561, 0.130932, 0.12228, 0.166516, 0.155099, 0.139202]"
COCc1c(C(=O)[O-])nnn1C(C)c1ccccc1,"[-0.137122, -0.270211, 0.016929, 0.0765, -0.048536, 0.699636, -0.789723, -0.817695, -0.334082, -0.160141, 0.101059, 0.103, -0.377732, 0.040806, -0.139241, -0.09107, -0.10548, -0.09107, -0.139241, 0.09799, 0.09799, 0.09799, 0.083801, 0.083801, 0.086902, 0.124479, 0.124479, 0.124479, 0.107244, 0.109351, 0.108316, 0.109351, 0.107244]"
Fc1c(F)ccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)c1,"[-0.140698, 0.184273, 0.173404, -0.142995, -0.196199, -0.13132, 0.080247, 0.000256, -0.208813, 0.591389, -0.620784, -0.270464, -0.120637, 0.071981, -0.224941, 0.073288, -0.212548, 0.5943, -0.622214, -0.268525, -0.125435, -0.260397, 0.152845, 0.114139, 0.072632, 0.102303, 0.104818, 0.11696, 0.13446, 0.365332, 0.134387, 0.106113, 0.103849, 0.117572, 0.15142]"
S(=O)(=O)(N(CC)CC)[C@H]1CS(=O)(=O)CC1,"[1.141947, -0.634662, -0.634662, -0.316907, 0.039278, -0.358245, 0.039278, -0.358245, -0.121798, -0.338808, 1.234442, -0.696497, -0.696497, -0.316371, -0.122703, 0.078396, 0.078396, 0.11521, 0.11521, 0.11521, 0.078396, 0.078396, 0.11521, 0.11521, 0.11521, 0.164206, 0.190884, 0.190884, 0.182383, 0.182383, 0.112433, 0.112433]"
CC(C)C(C(=O)N1CC[NH2+]CC1)N1c2ccccc2CC1C,"[-0.363416, 0.078923, -0.363416, -0.026599, 0.464408, -0.662649, -0.158925, -0.05248, -0.027151, -0.197907, -0.027151, -0.05248, -0.236384, 0.123293, -0.185243, -0.106781, -0.14256, -0.144058, 0.032631, -0.217354, 0.170274, -0.39154, 0.110263, 0.110263, 0.110263, 0.06163, 0.110263, 0.110263, 0.110263, 0.082505, 0.100251, 0.100251, 0.120563, 0.120563, 0.381636, 0.381636, 0.120563, 0.120563, 0.100251, 0.100251, 0.118174, 0.105832, 0.10339, 0.112672, 0.100404, 0.100404, 0.049121, 0.114778, 0.114778, 0.114778]"
CCc1cc(OCC#N)nc(-c2cccc(F)c2)n1,"[-0.313675, -0.152781, 0.339276, -0.361878, 0.464479, -0.24651, -0.001158, 0.349659, -0.488685, -0.495056, 0.398499, 0.021747, -0.136491, -0.061555, -0.220771, 0.299852, -0.167343, -0.242506, -0.490637, 0.106969, 0.106969, 0.106969, 0.094282, 0.094282, 0.172038, 0.15484, 0.15484, 0.11362, 0.120283, 0.148199, 0.132244]"
O=C(c1ccc(F)cc1F)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,"[-0.682909, 0.517767, -0.199263, -0.051438, -0.250966, 0.336329, -0.157368, -0.357524, 0.309722, -0.145135, -0.135552, -0.048344, -0.04909, -0.15246, 0.124339, -0.245095, -0.259473, 0.688101, -0.70696, -0.447331, 0.528354, -0.578158, -0.061306, -0.037208, 0.143396, 0.158635, 0.195381, 0.099391, 0.099391, 0.093376, 0.093376, 0.385007, 0.40748, 0.093376, 0.093376, 0.099391, 0.099391]"
OCCc1cn(CC2CCC[NH+](C3N=CN=C4N=CN=C34)C2)nn1,"[-0.657953, 0.144575, -0.230307, 0.175393, -0.173016, 0.192569, -0.100537, -0.004585, -0.170017, -0.145824, -0.037077, -0.038296, 0.166843, -0.366472, 0.270498, -0.36338, 0.370794, -0.477827, 0.325309, -0.38035, 0.166123, -0.069296, -0.231711, -0.369616, 0.451051, 0.054167, 0.054167, 0.111742, 0.111742, 0.192512, 0.121992, 0.121992, 0.083769, 0.086056, 0.086056, 0.103668, 0.103668, 0.111533, 0.111533, 0.351898, 0.190845, 0.137524, 0.169237, 0.124502, 0.124502]"
Cl[C@@H](C(=O)c1cc2c(cc1)N(C(=O)C1CC1)CC2)C,"[-0.212432, 0.058944, 0.429828, -0.553008, -0.069139, -0.14628, 0.039967, 0.169459, -0.187394, -0.070943, -0.151287, 0.542338, -0.628981, -0.157885, -0.2083, -0.2083, -0.018035, -0.173588, -0.360434, 0.121648, 0.136452, 0.128943, 0.119449, 0.128138, 0.120289, 0.120289, 0.120289, 0.120289, 0.089373, 0.089373, 0.108998, 0.108998, 0.130981, 0.130981, 0.130981]"
CCc1cccc(OCC(=O)NC(CC)C[NH3+])c1,"[-0.318211, -0.119879, 0.141411, -0.206235, -0.069016, -0.242565, 0.271061, -0.27138, -0.079475, 0.567518, -0.655151, -0.424133, 0.142051, -0.144057, -0.320646, -0.012508, -0.446903, -0.310345, 0.100986, 0.100986, 0.100986, 0.080951, 0.080951, 0.109432, 0.107352, 0.131621, 0.117603, 0.117603, 0.355752, 0.09138, 0.085148, 0.085148, 0.101213, 0.101213, 0.101213, 0.097111, 0.097111, 0.399335, 0.399335, 0.399335, 0.1367]"
CCC([NH3+])C(OC(C)c1ccccc1)c1cccs1,"[-0.325494, -0.135149, 0.142808, -0.467769, 0.102497, -0.300414, 0.204665, -0.394829, 0.037874, -0.142334, -0.092456, -0.114276, -0.092456, -0.142334, -0.056889, -0.130783, -0.109801, -0.195185, 0.042606, 0.103078, 0.103078, 0.103078, 0.085364, 0.085364, 0.088975, 0.392477, 0.392477, 0.392477, 0.079599, 0.047495, 0.120595, 0.120595, 0.120595, 0.104389, 0.103779, 0.10259, 0.103779, 0.104389, 0.124452, 0.126131, 0.164962]"
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2C,"[-0.205541, -0.108105, 0.663934, -0.658494, -0.46954, 0.569797, -0.617555, -0.166616, 0.243803, -0.144886, 0.265066, -0.004955, -0.123391, -0.085723, -0.084244, -0.082679, -0.122515, -0.353872, -0.430451, 0.363277, -0.005606, -0.219159, 0.13826, 0.121287, 0.123979, 0.406715, 0.127889, 0.115805, 0.11391, 0.112383, 0.127195, 0.138817, 0.127623, 0.123592]"
Nc1c(CCc2ccc(Br)cc2)o[nH]c1=O,"[-0.665659, -0.013694, 0.141938, -0.179048, -0.161852, 0.103469, -0.135767, -0.142878, 0.106617, -0.159205, -0.142878, -0.135767, -0.123245, -0.286668, 0.468094, -0.66411, 0.345494, 0.345494, 0.115728, 0.115728, 0.091874, 0.091874, 0.124642, 0.128959, 0.128959, 0.124642, 0.377258]"
O=C(N)C1(C)c2c(c(C=O)n(-c3ccccc3)c2)C(C)(C)C1,"[-0.708861, 0.614914, -0.701541, 0.062167, -0.376688, -0.065936, -0.051038, -0.04267, 0.299667, -0.541252, -0.001009, 0.156776, -0.153043, -0.090841, -0.107704, -0.084997, -0.179216, -0.068391, 0.229878, -0.386943, -0.386996, -0.224232, 0.388555, 0.38822, 0.123539, 0.117948, 0.121936, 0.060226, 0.125524, 0.113309, 0.109094, 0.109836, 0.130278, 0.151042, 0.112135, 0.10783, 0.117432, 0.112437, 0.108398, 0.116212, 0.102609, 0.091398]"
CC(C)CC[NH+]1CCN2C(=O)C(CC(C)C)N(C)C(=O)C2C1,"[-0.368283, 0.13846, -0.368283, -0.20085, -0.038953, -0.008652, -0.072431, -0.03955, -0.177504, 0.493894, -0.616145, 0.007111, -0.205185, 0.126371, -0.364657, -0.364657, -0.1202, -0.214201, 0.485039, -0.638326, -0.010973, -0.089111, 0.104669, 0.104669, 0.104669, 0.044304, 0.104669, 0.104669, 0.104669, 0.092049, 0.092049, 0.114992, 0.114992, 0.335534, 0.137691, 0.137691, 0.109991, 0.109991, 0.108019, 0.092262, 0.092262, 0.03782, 0.105218, 0.105218, 0.105218, 0.105218, 0.105218, 0.105218, 0.121395, 0.121395, 0.121395, 0.138013, 0.13296, 0.13296]"
COc1ccc2c(-c3cc(C(C)(C)O)nc(N)c3C#N)n[nH]c2c1,"[-0.130328, -0.245797, 0.275984, -0.248482, -0.073942, -0.095742, 0.096037, 0.123904, -0.276251, 0.227132, 0.379393, -0.423953, -0.423953, -0.655482, -0.488415, 0.459443, -0.652058, -0.195254, 0.353958, -0.560233, -0.351674, -0.146552, 0.187916, -0.325339, 0.107463, 0.107463, 0.107463, 0.131176, 0.11716, 0.139996, 0.1281, 0.1281, 0.1281, 0.1281, 0.1281, 0.1281, 0.412682, 0.386856, 0.386856, 0.366111, 0.157861]"
Cc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2C(=O)N1CCCC1,"[-0.448432, 0.499677, -0.474486, 0.12582, -0.066222, 0.282078, -0.487487, -0.099642, -0.244612, 0.695542, -0.641466, -0.352491, 0.454263, -0.432906, -0.432906, -0.432906, -0.011076, 0.457098, -0.655067, -0.144523, -0.01325, -0.130646, -0.130646, -0.01325, 0.147276, 0.147276, 0.147276, 0.121725, 0.118487, 0.118487, 0.127318, 0.127318, 0.127318, 0.127318, 0.127318, 0.127318, 0.127318, 0.127318, 0.127318, 0.107476, 0.077202, 0.077202, 0.083716, 0.083716, 0.083716, 0.083716, 0.077202, 0.077202]"
Cc1cc(C)c(NC(=O)CSc2nnc3[nH]c(=O)ccn23)c(C)c1,"[-0.372622, 0.172487, -0.241436, 0.094386, -0.363221, 0.076882, -0.403882, 0.609495, -0.676649, -0.305237, -0.017633, 0.171781, -0.228232, -0.435497, 0.454233, -0.401103, 0.611676, -0.652634, -0.313033, 0.113009, -0.093443, 0.094386, -0.363221, -0.241436, 0.118705, 0.118705, 0.118705, 0.116499, 0.119142, 0.119142, 0.119142, 0.295464, 0.172552, 0.172552, 0.413214, 0.190268, 0.162933, 0.119142, 0.119142, 0.119142, 0.116499]"
[NH3+]CCn1c(C(F)(F)F)cc(=O)c2cccc(F)c12,"[-0.434084, 0.02573, -0.086152, -0.073425, 0.013928, 0.731041, -0.234737, -0.234737, -0.234737, -0.28811, 0.477877, -0.602911, -0.087051, -0.1044, -0.066742, -0.195846, 0.220698, -0.13667, 0.050878, 0.401005, 0.401005, 0.401005, 0.110987, 0.110987, 0.118543, 0.118543, 0.183313, 0.119453, 0.129375, 0.165233]"
ClC(Cl)(Cl)C(=[NH+][C@@H](c1ccccc1)C)N,"[-0.0394, 0.188594, -0.042776, -0.053631, 0.423432, -0.343921, 0.157881, 0.035805, -0.148556, -0.090008, -0.103125, -0.094421, -0.141481, -0.386168, -0.563483, 0.371996, 0.067192, 0.111439, 0.11006, 0.109033, 0.110165, 0.123854, 0.130906, 0.131299, 0.116422, 0.425673, 0.393219]"
Clc1ccnc(Cl)c1I,"[-0.070853, 0.185426, -0.201776, 0.147284, -0.405038, 0.291359, -0.1039, -0.118718, -0.010599, 0.16984, 0.116974]"
O=C1C(N2C(C)C2)=C(NC)C(=O)C(N2C(C)C2)=C1NC,"[-0.561773, 0.310483, -0.104754, -0.183111, 0.106172, -0.361905, -0.187536, 0.107876, -0.190858, -0.177351, 0.313127, -0.564077, -0.108216, -0.181793, 0.10726, -0.364307, -0.189589, 0.106812, -0.186453, -0.180011, 0.068338, 0.113664, 0.106348, 0.109679, 0.100775, 0.10465, 0.323787, 0.106475, 0.108084, 0.101228, 0.068476, 0.108976, 0.114455, 0.107468, 0.101524, 0.105593, 0.323239, 0.101778, 0.107776, 0.10769]"
S(c1ccc(C)cc1)c1n(OCCC)c(=O)[nH]c(=O)c1C(C)C,"[-0.030654, 0.051414, -0.131219, -0.146143, 0.160832, -0.37814, -0.146143, -0.131219, 0.118693, -0.048924, -0.18254, 0.028641, -0.099985, -0.317233, 0.642771, -0.641741, -0.460248, 0.575469, -0.62739, -0.169713, 0.128552, -0.362531, -0.362531, 0.116399, 0.116458, 0.120004, 0.120004, 0.120004, 0.116458, 0.116399, 0.072838, 0.072838, 0.07957, 0.07957, 0.103326, 0.103326, 0.103326, 0.406632, 0.057068, 0.104294, 0.104294, 0.104294, 0.104294, 0.104294, 0.104294]"
CSc1nc2ccccc2c(=O)n1NC(=O)c1cccs1,"[-0.339889, -0.02151, 0.275811, -0.463704, 0.245109, -0.173086, -0.049462, -0.106094, -0.074433, -0.143347, 0.493586, -0.588488, -0.022562, -0.341177, 0.541189, -0.596097, -0.166259, -0.081004, -0.115539, -0.150936, 0.123402, 0.151004, 0.151004, 0.151004, 0.131079, 0.120273, 0.11915, 0.117314, 0.342773, 0.145546, 0.144017, 0.181323]"
CC(C)(C)C(=O)c1ccsc1NC(=O)c1ncncc1Cl,"[-0.378991, 0.166762, -0.378991, -0.378991, 0.430348, -0.505998, -0.150818, -0.119716, -0.183065, 0.069779, 0.156419, -0.362623, 0.544977, -0.579274, 0.08536, -0.380528, 0.266791, -0.371801, 0.107456, 0.034063, -0.047427, 0.115283, 0.115283, 0.115283, 0.115283, 0.115283, 0.115283, 0.115283, 0.115283, 0.115283, 0.135897, 0.178285, 0.353769, 0.119566, 0.151205]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](C[NH3+])[C@H]2O)cc(C)c(=O)[nH]1,"[-0.658697, 0.657744, -0.180163, 0.223079, -0.334236, 0.159196, 0.041241, -0.564501, -0.13646, 0.035273, -0.440487, 0.158103, -0.598156, 0.034085, -0.088185, -0.343263, 0.569164, -0.66026, -0.474078, 0.07625, 0.061387, 0.060693, 0.079533, 0.442268, 0.116071, 0.098003, 0.095212, 0.340092, 0.394918, 0.410519, 0.073363, 0.446264, 0.132278, 0.121364, 0.131229, 0.117773, 0.403385]"
Cn1c(C#N)cc(=O)c2cc(Br)ccc12,"[-0.249676, 0.020966, 0.170182, 0.275639, -0.40943, -0.315158, 0.448222, -0.650636, -0.088329, -0.130254, 0.107577, -0.12159, -0.092303, -0.156874, 0.160182, 0.142047, 0.142047, 0.142047, 0.178658, 0.132473, 0.14543, 0.14878]"
Cc1noc(N)c1C(=O)Nc1ccc2c(c1)OCCO2,"[-0.397362, 0.306166, -0.421647, -0.126541, 0.485364, -0.63022, -0.411155, 0.586287, -0.642529, -0.406052, 0.237604, -0.209882, -0.182432, 0.126465, 0.161778, -0.304705, -0.271262, 0.021045, 0.018599, -0.277604, 0.151109, 0.151109, 0.151109, 0.393887, 0.393887, 0.299195, 0.123482, 0.137715, 0.160827, 0.093941, 0.093941, 0.093941, 0.093941]"
Nc1cc(C(F)(F)F)c(C([NH3+])C(F)(F)F)cc1F,"[-0.640907, 0.22216, -0.20654, -0.165607, 0.761619, -0.252984, -0.243285, -0.248176, 0.001117, -0.046373, -0.435189, 0.736128, -0.243817, -0.232846, -0.232305, -0.252315, 0.191849, -0.141574, 0.376441, 0.376441, 0.149606, 0.143473, 0.406686, 0.406686, 0.406686, 0.163028]"
O=C([O-])c1ccccc1Sc1c(O)oc2ccccc2c1=O,"[-0.813881, 0.695838, -0.816315, -0.086856, -0.107682, -0.095601, -0.086444, -0.133461, 0.046164, -0.07662, -0.325691, 0.532756, -0.501587, -0.221385, 0.25314, -0.20412, -0.049032, -0.112161, -0.066846, -0.142913, 0.447529, -0.6085, 0.118653, 0.112773, 0.113493, 0.116831, 0.501007, 0.154871, 0.121374, 0.119903, 0.114762]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)C(OC(=O)C)=C3,"[-0.66334, 0.632139, -0.241681, 0.228366, -0.11276, 0.271739, -0.235295, -0.084142, -0.063313, 0.010009, -0.317097, -0.254406, 0.324109, -0.427871, -0.427871, 0.164395, -0.266948, 0.72614, -0.593293, -0.518026, -0.224949, 0.147414, 0.131526, 0.143878, 0.167722, 0.134709, 0.134709, 0.134709, 0.134709, 0.134709, 0.134709, 0.173994, 0.173994, 0.173994, 0.153318]"
[O-][n+]1onc(-c2ccccc2)c1OCC[NH+](C)C,"[-0.441823, 0.346769, -0.020425, -0.239558, 0.083127, 0.041658, -0.124079, -0.079928, -0.084229, -0.081418, -0.122344, 0.143423, -0.218581, 0.016201, -0.091335, 0.077201, -0.245641, -0.250635, 0.128689, 0.117411, 0.117705, 0.119457, 0.131009, 0.117015, 0.127127, 0.101288, 0.162194, 0.309001, 0.148478, 0.159878, 0.100504, 0.156959, 0.146831, 0.148075]"
c1ccc(C2OCC3OC4OC(c5ccccc5)OC4C3O2)cc1,"[-0.100899, -0.094624, -0.131776, 0.003615, 0.309015, -0.335381, 0.000301, 0.112093, -0.367438, 0.307494, -0.395173, 0.33695, -0.005169, -0.127795, -0.094624, -0.100899, -0.094624, -0.127795, -0.34876, 0.049441, 0.070636, -0.346379, -0.131776, -0.094624, 0.107161, 0.108667, 0.111575, 0.048869, 0.09516, 0.09516, 0.071772, 0.049116, 0.064397, 0.111575, 0.108667, 0.107161, 0.108667, 0.111575, 0.096575, 0.091848, 0.111575, 0.108667]"
CC(=O)C1C(c2ccccc2)C2(C)OC(=O)C(C#N)C12C,"[-0.48541, 0.578674, -0.560588, -0.194732, -0.119556, 0.086164, -0.149918, -0.09484, -0.109308, -0.09484, -0.149918, 0.268547, -0.437607, -0.324945, 0.617094, -0.527635, -0.224423, 0.376535, -0.506296, 0.080945, -0.402301, 0.160125, 0.160125, 0.160125, 0.160655, 0.122971, 0.116673, 0.107542, 0.107017, 0.107542, 0.116673, 0.143802, 0.143802, 0.143802, 0.215291, 0.136071, 0.136071, 0.136071]"
CCOC(=O)C(NC(C)=O)([NH+]1CCc2ccccc2C1)C(F)(F)F,"[-0.36077, 0.123883, -0.227145, 0.51421, -0.493797, 0.046463, -0.471288, 0.679745, -0.496845, -0.601335, -0.053789, -0.044428, -0.184139, 0.053523, -0.14839, -0.099507, -0.103934, -0.141463, 0.034556, -0.076802, 0.703216, -0.213344, -0.213344, -0.213344, 0.123051, 0.123051, 0.123051, 0.089507, 0.089507, 0.347453, 0.171694, 0.171694, 0.171694, 0.329713, 0.138513, 0.138513, 0.119323, 0.119323, 0.11381, 0.107178, 0.108674, 0.123312, 0.139503, 0.139503]"
O=C(NCCC1=NCCN1)C(c1ccccc1)C1CCCCC1,"[-0.665801, 0.565777, -0.403126, 0.060766, -0.25842, 0.438861, -0.641601, 0.015709, 0.010343, -0.454147, -0.182273, 0.089565, -0.150076, -0.100276, -0.112107, -0.107218, -0.149502, 0.017207, -0.164366, -0.118549, -0.122014, -0.122357, -0.157341, 0.338584, 0.074997, 0.065075, 0.117725, 0.119799, 0.073477, 0.07379, 0.061535, 0.071625, 0.333117, 0.103575, 0.106604, 0.103604, 0.105497, 0.107573, 0.108821, 0.062545, 0.075039, 0.070715, 0.064675, 0.066667, 0.062572, 0.067389, 0.065239, 0.065974, 0.072315, 0.072417]"
NC(=O)c1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1,"[-0.702684, 0.620363, -0.737788, -0.092687, -0.06889, -0.217137, 0.308307, -0.344648, 1.218166, -0.590221, -0.590221, -0.10897, -0.068015, -0.059836, -0.039947, -0.071268, -0.113601, 0.753918, -0.243058, -0.243058, -0.243058, -0.217137, -0.06889, 0.396309, 0.396309, 0.129034, 0.151313, 0.150377, 0.138181, 0.131469, 0.147015, 0.151313, 0.129034]"
CC(C)c1cn2c(ccc3[nH]cc(C(=O)[O-])c(=O)c23)n1,"[-0.352142, 0.079417, -0.351524, 0.183041, -0.194267, 0.062519, 0.268676, -0.158062, -0.168798, 0.1677, -0.244698, 0.091316, -0.27189, 0.733826, -0.822376, -0.825053, 0.379885, -0.627645, -0.041581, -0.585572, 0.103377, 0.102719, 0.108156, 0.06451, 0.101362, 0.103894, 0.108258, 0.141943, 0.155536, 0.153169, 0.390258, 0.144048]"
S(c1c(=O)c(SC)cc2c(c1)C(=O)C(OC)=C(OC)C2=O)C,"[0.024573, -0.057955, 0.444474, -0.444514, -0.057955, 0.024573, -0.363096, -0.124009, -0.035022, -0.035022, -0.124009, 0.380431, -0.473365, 0.039329, -0.177003, -0.135079, 0.039329, -0.177003, -0.135079, 0.380431, -0.473365, -0.363096, 0.151347, 0.151347, 0.151347, 0.13533, 0.13533, 0.110615, 0.110615, 0.110615, 0.110615, 0.110615, 0.110615, 0.151347, 0.151347, 0.151347]"
O=S(=O)(Nc1cnoc1)c1ccc(F)c(Cl)c1,"[-0.608831, 1.193157, -0.58755, -0.518148, 0.159961, -0.040464, -0.291897, -0.03332, -0.11037, -0.12667, -0.052066, -0.192035, 0.265661, -0.136664, 0.03981, -0.080505, -0.12736, 0.394845, 0.188377, 0.173671, 0.148134, 0.175231, 0.167034]"
s1nnc2c1C1=C(C(=O)CCS1)C(C)(C)C2,"[0.191925, -0.220871, -0.176492, 0.180705, -0.074434, 0.037013, -0.114407, 0.501053, -0.534081, -0.264227, -0.120153, -0.088565, 0.232295, -0.38842, -0.397281, -0.243054, 0.150951, 0.12353, 0.138368, 0.112106, 0.119758, 0.115452, 0.114449, 0.118943, 0.116775, 0.124666, 0.12634, 0.117658]"
O=C(OC[C@@H]1C2=C(C(=O)C(C)=C(OC)C2=O)N2[C@]1(O)[C@H]1[NH2+][C@H]1C2)N,"[-0.705694, 0.806779, -0.339903, 0.04281, -0.121277, -0.174073, 0.073642, 0.399798, -0.490671, -0.105475, -0.341058, 0.135258, -0.133835, -0.13751, 0.370815, -0.458102, -0.181121, 0.380703, -0.620349, -0.024829, -0.270724, 0.073353, -0.074557, -0.758493, 0.096837, 0.090769, 0.121731, 0.123663, 0.124319, 0.116117, 0.109496, 0.108886, 0.107283, 0.46886, 0.181602, 0.413703, 0.368459, 0.172414, 0.129987, 0.113589, 0.402602, 0.404194]"
CCn1cnc(S(=O)(=O)Nc2ccnn2C(C)CC(C)C)c1,"[-0.356496, 0.006694, 0.057448, 0.109618, -0.45239, -0.081388, 1.217334, -0.626819, -0.626819, -0.577533, 0.276677, -0.336138, 0.003683, -0.409973, 0.062391, 0.150597, -0.379236, -0.223837, 0.132962, -0.363111, -0.363111, -0.064738, 0.1185, 0.1185, 0.1185, 0.102878, 0.102878, 0.172448, 0.3776, 0.15307, 0.129378, 0.077891, 0.117833, 0.117833, 0.117833, 0.084366, 0.084366, 0.042464, 0.102851, 0.102851, 0.102851, 0.102851, 0.102851, 0.102851, 0.19074]"
ClC(Cl)CCN[P@@](=O)(O[NH+]=C(C)C)N,"[-0.124498, 0.182391, -0.149564, -0.214973, 0.056382, -0.595618, 1.336105, -0.697442, -0.338388, -0.065444, 0.456755, -0.463715, -0.443877, -0.809368, 0.098078, 0.124264, 0.109362, 0.094669, 0.044541, 0.299587, 0.332293, 0.188743, 0.161753, 0.190003, 0.176136, 0.178629, 0.176937, 0.358905, 0.337353]"
CC(=O)c1ccccc(OC(=O)c2ccccc2)c1=O,"[-0.478228, 0.569623, -0.563269, -0.157684, -0.018202, -0.095528, -0.036387, -0.146506, 0.151587, -0.272169, 0.595283, -0.538804, -0.078209, -0.08977, -0.09229, -0.067121, -0.09229, -0.08977, 0.387785, -0.514996, 0.160615, 0.160615, 0.160615, 0.128257, 0.126307, 0.128279, 0.167784, 0.121749, 0.117524, 0.115923, 0.117524, 0.121749]"
CC1(C(=O)[O-])CCN(C(=O)C2CCCC[NH2+]2)CC1,"[-0.366458, 0.054914, 0.687272, -0.826403, -0.830078, -0.192577, -0.010087, -0.132112, 0.459642, -0.654287, 0.022093, -0.181213, -0.118996, -0.15892, 0.004946, -0.202402, -0.036662, -0.184498, 0.11202, 0.114002, 0.114788, 0.098117, 0.089462, 0.083849, 0.077125, 0.128391, 0.099455, 0.109239, 0.079564, 0.079776, 0.096551, 0.088358, 0.10406, 0.102415, 0.342603, 0.381542, 0.102193, 0.080469, 0.085066, 0.096782]"
CC(C)Oc1cccc(C(=O)Oc2nnnn2C)c1,"[-0.40655, 0.295728, -0.40655, -0.300503, 0.273567, -0.200416, -0.061392, -0.128244, -0.057263, 0.617502, -0.505609, -0.294609, 0.426034, -0.40748, -0.10167, -0.175178, 0.112553, -0.249102, -0.203417, 0.122173, 0.122173, 0.122173, 0.044724, 0.122173, 0.122173, 0.122173, 0.142705, 0.125621, 0.126872, 0.151836, 0.151836, 0.151836, 0.144137]"
Cc1cn2c(n1)CCC(NS(=O)(=O)CC(C)c1ccccc1)C2,"[-0.383082, 0.232044, -0.220491, 0.005727, 0.300742, -0.659717, -0.208092, -0.185944, 0.166625, -0.582997, 1.275148, -0.655223, -0.678955, -0.375813, 0.073227, -0.371021, 0.071804, -0.148234, -0.096382, -0.112178, -0.092067, -0.158285, -0.086968, 0.129495, 0.124906, 0.121609, 0.150769, 0.108977, 0.116001, 0.100517, 0.095959, 0.07249, 0.36636, 0.1735, 0.170672, 0.065417, 0.114038, 0.118717, 0.108449, 0.11462, 0.107491, 0.105211, 0.105972, 0.112095, 0.101372, 0.105493]"
CCOC(=O)c1cnn(-c2ccccc2F)c1C#N,"[-0.359726, 0.118431, -0.267713, 0.619548, -0.60524, -0.176309, 0.027796, -0.289911, 0.15435, 0.004857, -0.136922, -0.097843, -0.049356, -0.218419, 0.246709, -0.144359, 0.076448, 0.280967, -0.417079, 0.116405, 0.118374, 0.119702, 0.074555, 0.075403, 0.166731, 0.148065, 0.125096, 0.125336, 0.164102]"
CC(=O)Nc1c(O)[nH]c2nc3ccccc3n2c1=O,"[-0.486773, 0.674757, -0.737664, -0.370616, -0.163855, 0.442942, -0.462953, -0.406963, 0.490115, -0.610239, 0.168466, -0.173268, -0.099572, -0.111889, -0.167468, 0.106039, -0.191768, 0.48996, -0.590072, 0.157714, 0.157714, 0.157714, 0.350507, 0.489234, 0.41297, 0.129052, 0.110044, 0.111796, 0.124074]"
O=C1c2cc3ccccc3cc2NC(O)c2cccn21,"[-0.592356, 0.538506, -0.153999, -0.094862, 0.03953, -0.127025, -0.111958, -0.071508, -0.154265, 0.09977, -0.259562, 0.232695, -0.500399, 0.346762, -0.616568, 0.026473, -0.224942, -0.165959, -0.071088, -0.091696, 0.117314, 0.11803, 0.110506, 0.110506, 0.114519, 0.147257, 0.331547, 0.034624, 0.452894, 0.150326, 0.140779, 0.124147]"
CCC1(CC)C(OC)CC1N(C)c1ncnc2nc(N)ccc12,"[-0.322095, -0.12544, 0.038392, -0.12544, -0.322095, 0.152718, -0.289334, -0.132893, -0.279009, 0.070194, -0.068432, -0.229373, 0.349523, -0.528824, 0.304274, -0.630926, 0.420741, -0.641248, 0.5075, -0.649732, -0.269697, -0.029798, -0.175941, 0.101796, 0.101796, 0.101796, 0.071651, 0.071651, 0.071651, 0.071651, 0.101796, 0.101796, 0.101796, 0.035752, 0.092984, 0.092984, 0.092984, 0.110729, 0.110729, 0.054405, 0.122609, 0.122609, 0.122609, 0.084609, 0.383116, 0.383116, 0.150038, 0.120284]"
O=C([O-])CSc1nnc(Nc2ccc(F)cc2)s1,"[-0.820521, 0.762961, -0.819, -0.294333, -0.006031, 0.10069, -0.294942, -0.354861, 0.320119, -0.347478, 0.22169, -0.165998, -0.216249, 0.276552, -0.173451, -0.216249, -0.165998, 0.003986, 0.137599, 0.137599, 0.36809, 0.123619, 0.149293, 0.149293, 0.123619]"
O(N=C1[C@H]2[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)[C@@H]1CCC2)C,"[-0.128402, -0.294679, 0.189385, -0.087163, 0.071315, 0.042766, -0.138314, -0.094424, -0.101404, -0.08524, -0.15905, -0.256623, 0.078619, 0.038559, -0.15076, -0.092113, -0.096944, -0.091247, -0.139868, -0.089366, -0.158915, -0.123904, -0.152401, -0.158773, 0.101756, 0.126467, 0.123345, 0.111476, 0.1094, 0.106539, 0.137354, 0.32781, 0.356255, 0.129707, 0.137286, 0.112447, 0.11106, 0.112095, 0.117175, 0.102428, 0.092534, 0.098712, 0.087277, 0.079014, 0.081192, 0.095626, 0.103392, 0.100658, 0.117941]"
S1(=O)(=O)C2=C(NC3=C(C(=O)CCC3)[C@@H]2c2cc(C)c(F)cc2)CC1,"[1.166044, -0.700291, -0.700291, -0.295839, 0.256612, -0.316276, 0.270484, -0.222443, 0.483414, -0.620688, -0.260474, -0.100245, -0.21256, 0.027109, 0.050716, -0.198535, 0.052277, -0.359103, 0.227593, -0.161213, -0.221702, -0.124499, -0.178667, -0.299634, 0.367716, 0.117252, 0.117252, 0.082476, 0.082476, 0.118212, 0.118212, 0.078687, 0.119741, 0.122894, 0.122894, 0.122894, 0.142957, 0.110874, 0.13574, 0.13574, 0.171098, 0.171098]"
[O-]C(=O)C1=CN(Cc2ccccc2)C=C(C([O-])=O)C1c1ccccc1,"[-0.854033, 0.687645, -0.8114, -0.174705, -0.03081, -0.025136, -0.085427, 0.079384, -0.157389, -0.093538, -0.113167, -0.090268, -0.141879, -0.019789, -0.184759, 0.688076, -0.824989, -0.860742, 0.003457, 0.069902, -0.153689, -0.097494, -0.116718, -0.099272, -0.157537, 0.117189, 0.097532, 0.10648, 0.111506, 0.106823, 0.107204, 0.10909, 0.100211, 0.11744, 0.06285, 0.093057, 0.107587, 0.10696, 0.107621, 0.112727]"
OC(c1ccccc1)c1ncnn1C[NH+]1CCCC1,"[-0.578872, 0.157796, 0.017538, -0.139962, -0.090143, -0.097103, -0.090143, -0.139962, 0.234529, -0.532781, 0.161677, -0.336353, 0.095516, 0.021055, -0.016962, -0.033254, -0.135731, -0.135731, -0.033254, 0.429888, 0.093412, 0.11781, 0.10967, 0.109522, 0.10967, 0.11781, 0.146641, 0.142939, 0.142939, 0.341134, 0.112853, 0.112853, 0.089823, 0.089823, 0.089823, 0.089823, 0.112853, 0.112853]"
Cc1sc(C(=O)Nc2nnn[n-]2)c(OC(C)C)c1Br,"[-0.363783, 0.08169, 0.08838, -0.269958, 0.616955, -0.625077, -0.442049, 0.482597, -0.457778, -0.238663, -0.238663, -0.457778, 0.213311, -0.296407, 0.297734, -0.405773, -0.405773, -0.100807, -0.039103, 0.139235, 0.139235, 0.139235, 0.373158, 0.042322, 0.121293, 0.121293, 0.121293, 0.121293, 0.121293, 0.121293]"
Cc1nc2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)cc2nc1C,"[-0.409017, 0.271506, -0.430482, 0.175709, -0.148237, -0.10093, -0.030538, 0.556768, -0.669046, -0.423453, 0.185955, -0.281891, 0.36019, -0.430298, -0.427583, -0.339323, 0.365933, -0.430895, -0.43265, -0.273537, -0.171265, 0.17174, -0.425413, 0.270738, -0.408737, 0.133866, 0.142655, 0.143825, 0.127854, 0.131294, 0.350177, 0.056247, 0.11531, 0.119939, 0.143179, 0.140099, 0.127603, 0.135202, 0.137388, 0.133216, 0.360073, 0.364262, 0.136946, 0.134507, 0.135563, 0.12862, 0.143672, 0.140124, 0.122471, 0.119065, 0.132369, 0.142042, 0.132934, 0.144254]"
COc1c(I)ccnc1F,"[-0.126147, -0.183897, 0.084289, 0.00908, -0.03853, -0.176177, 0.118686, -0.464528, 0.343935, -0.152932, 0.110151, 0.110151, 0.110151, 0.147932, 0.107836]"
O=C(OCC[N+](C)(C)C)C(O)(c1ccccc1)C1C2C=CC(C2)C1,"[-0.533808, 0.549107, -0.269139, 0.041448, -0.111134, 0.27054, -0.286491, -0.282005, -0.28222, 0.154642, -0.588831, 0.017862, -0.123991, -0.092068, -0.107142, -0.082719, -0.138106, -0.056424, 0.004667, -0.167085, -0.16216, 0.034355, -0.196573, -0.189749, 0.094933, 0.100836, 0.133733, 0.141035, 0.157948, 0.156228, 0.152679, 0.156429, 0.151668, 0.158617, 0.154763, 0.1512, 0.153729, 0.422197, 0.113315, 0.109412, 0.109162, 0.106777, 0.111546, 0.066383, 0.072662, 0.119402, 0.114273, 0.069536, 0.08155, 0.075761, 0.079925, 0.081326]"
CC([NH3+])c1cn2c(C3CCCCC3)csc2n1,"[-0.399337, 0.202174, -0.468971, 0.116995, -0.182153, -0.008827, 0.14698, -0.00852, -0.149515, -0.119734, -0.12425, -0.119734, -0.149515, -0.291035, 0.05879, 0.211915, -0.532819, 0.130251, 0.130251, 0.130251, 0.091782, 0.399972, 0.399972, 0.399972, 0.159941, 0.079095, 0.075038, 0.075038, 0.067939, 0.067939, 0.066638, 0.066638, 0.067939, 0.067939, 0.075038, 0.075038, 0.190883]"
CCN(c1ccccc1)c1oc(O)cc(=O)c1C(C)=O,"[-0.350879, 0.033515, -0.198989, 0.166628, -0.162944, -0.077755, -0.093764, -0.077755, -0.162944, 0.377723, -0.224741, 0.549149, -0.519196, -0.508686, 0.508064, -0.677445, -0.404416, 0.599273, -0.488761, -0.573701, 0.115585, 0.115585, 0.115585, 0.083893, 0.083893, 0.132708, 0.112665, 0.109447, 0.112665, 0.132708, 0.493293, 0.197374, 0.160742, 0.160742, 0.160742]"
[NH3+]CC1OC(CO)C(O)C1[NH+]1CCN(c2ncccn2)CC1,"[-0.429432, -0.028299, 0.115148, -0.34231, 0.100293, 0.060939, -0.627734, 0.164597, -0.614127, -0.019201, -0.028675, -0.0716, -0.046844, -0.165935, 0.490894, -0.500774, 0.173066, -0.248518, 0.167846, -0.498311, -0.046908, -0.07919, 0.393182, 0.393182, 0.393182, 0.121068, 0.121068, 0.102154, 0.058097, 0.074304, 0.074304, 0.426235, 0.098671, 0.442427, 0.140835, 0.331049, 0.142016, 0.142016, 0.096515, 0.096515, 0.105033, 0.141132, 0.105033, 0.096515, 0.096515, 0.142016, 0.142016]"
COc1ccc(OC)c(CCn2cccc2CC[NH3+])c1,"[-0.125209, -0.266825, 0.232635, -0.223362, -0.20602, 0.171451, -0.225689, -0.133166, 0.030994, -0.17827, -0.033902, 0.004249, -0.10828, -0.246054, -0.312709, 0.115283, -0.216924, 0.068891, -0.437759, -0.259887, 0.104161, 0.104161, 0.104161, 0.126406, 0.126893, 0.104544, 0.104544, 0.104544, 0.097301, 0.097301, 0.088642, 0.088642, 0.112328, 0.131791, 0.135452, 0.105313, 0.105313, 0.096034, 0.096034, 0.395362, 0.395362, 0.395362, 0.130901]"
COc1nc2ccccc2nc1OCCCC1CCC[NH2+]C1,"[-0.126017, -0.212925, 0.320497, -0.460667, 0.166814, -0.166754, -0.090663, -0.090663, -0.166754, 0.163653, -0.46415, 0.319464, -0.252564, 0.072237, -0.16122, -0.154586, 0.008021, -0.167867, -0.152111, -0.004987, -0.193107, -0.04675, 0.113012, 0.113012, 0.113012, 0.121598, 0.112212, 0.112212, 0.121598, 0.077579, 0.077579, 0.088, 0.088, 0.081407, 0.081407, 0.060833, 0.087573, 0.087573, 0.08749, 0.08749, 0.098398, 0.098398, 0.373493, 0.373493, 0.102864, 0.102864]"
Brc1c2c([nH]cc2/C=C2/N(C)C(N)=NC2=O)ccc1,"[-0.131729, 0.080282, -0.093115, 0.178708, -0.271665, -2.8e-05, -0.039667, -0.129014, 0.000559, -0.106422, -0.207387, 0.582544, -0.665633, -0.784751, 0.551663, -0.649182, -0.198733, -0.090949, -0.185212, 0.369166, 0.134188, 0.115841, 0.122671, 0.122671, 0.122671, 0.402398, 0.402398, 0.133622, 0.110269, 0.123835]"
Nc1ccc(-c2nc3cc(N)ccc3s2)c(O)c1,"[-0.656522, 0.361602, -0.28503, -0.075826, -0.17561, 0.229629, -0.50536, 0.21035, -0.317948, 0.304394, -0.723291, -0.238537, -0.111566, -0.05682, -0.049989, 0.340807, -0.53488, -0.41092, 0.365567, 0.365567, 0.128199, 0.106531, 0.13972, 0.357203, 0.357203, 0.128812, 0.122815, 0.462722, 0.161177]"
Cc1nc(NC2=NC[NH+](C(C)C)CN2)nc2ccccc12,"[-0.418393, 0.371725, -0.515084, 0.56888, -0.448832, 0.538492, -0.592297, 0.125365, -0.117699, 0.20996, -0.399763, -0.399763, 0.116594, -0.475292, -0.577615, 0.258348, -0.183383, -0.055211, -0.108639, -0.097807, -0.099168, 0.143477, 0.143477, 0.143477, 0.370788, 0.109584, 0.109584, 0.340524, 0.089798, 0.129171, 0.129171, 0.129171, 0.129171, 0.129171, 0.129171, 0.119536, 0.119536, 0.365646, 0.122405, 0.117791, 0.115611, 0.113322]"
CC(C)(C)[NH+]=C(N)NCc1cccc2ccccc12,"[-0.423522, 0.418042, -0.423522, -0.423522, -0.536778, 0.640378, -0.662256, -0.387655, -0.01658, 0.023439, -0.140124, -0.097929, -0.144476, 0.063619, -0.144476, -0.096722, -0.094903, -0.140896, 0.021251, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.34663, 0.404394, 0.404394, 0.354566, 0.085476, 0.085476, 0.119632, 0.112262, 0.115501, 0.115501, 0.109056, 0.111406, 0.107584]"
C[NH+]1CCOC1(C)c1ccc(Br)cc1,"[-0.236467, -0.043247, -0.080329, 0.053532, -0.330839, 0.385921, -0.470261, -0.033459, -0.096798, -0.136569, 0.117574, -0.140161, -0.136569, -0.096798, 0.145525, 0.145525, 0.145525, 0.351979, 0.141906, 0.141906, 0.087824, 0.087824, 0.153721, 0.153721, 0.153721, 0.131967, 0.135679, 0.135679, 0.131967]"
[O-]C(=O)c1c(=O)c2c(nc3c(c2)O[C@@H](CC=C)[C@H]2N3CCC2)[nH]c1,"[-0.827229, 0.738523, -0.827364, -0.290711, 0.41501, -0.688968, -0.17289, 0.356084, -0.539059, 0.263069, 0.127201, -0.15274, -0.289558, 0.147881, -0.190512, -0.021061, -0.348484, 0.067697, -0.121426, -0.008372, -0.12874, -0.165464, -0.276059, 0.091208, 0.141801, 0.067228, 0.100473, 0.10554, 0.097416, 0.138896, 0.132566, 0.064513, 0.069409, 0.069328, 0.081623, 0.088044, 0.083814, 0.089934, 0.372591, 0.138786]"
O=C(N)c1c(C(=O)N)cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.730889, 0.64375, -0.691318, -0.156402, -0.156402, 0.64375, -0.730889, -0.691318, -0.083037, -0.020218, 0.20996, -0.36018, 0.115425, 0.054413, -0.599405, 0.115425, -0.577491, 0.12372, -0.588975, -0.083037, 0.38654, 0.38654, 0.38654, 0.38654, 0.145117, 0.094731, 0.069233, 0.072092, 0.072092, 0.418577, 0.069233, 0.446517, 0.08522, 0.399032, 0.145117]"
Clc1cc2c(cc1)NC(C)(C)[C@H](O)[C@H]2N1C(=O)CCC1,"[-0.171157, 0.122668, -0.190356, -0.060142, 0.205556, -0.190571, -0.150484, -0.464589, 0.287053, -0.412935, -0.412935, 0.132506, -0.60153, 0.054139, -0.184136, 0.552148, -0.701176, -0.26395, -0.118626, -0.018265, 0.130034, 0.132133, 0.130139, 0.321539, 0.122722, 0.122722, 0.122722, 0.122722, 0.122722, 0.122722, 0.050534, 0.422761, 0.080358, 0.12639, 0.12639, 0.088774, 0.088774, 0.076311, 0.076311]"
NC1=NC(=O)C2=NCN(C3CC(F)C(CO)O3)C2=N1,"[-0.609881, 0.67181, -0.717031, 0.5792, -0.6701, 0.070541, -0.295314, 0.062491, -0.1671, 0.31742, -0.312789, 0.209928, -0.221283, 0.097891, 0.058485, -0.617554, -0.374053, 0.354444, -0.598933, 0.408629, 0.408629, 0.15022, 0.15022, 0.059784, 0.138832, 0.138832, 0.066026, 0.068853, 0.06543, 0.06543, 0.440943]"
COc1ccc(N2C(=O)c3cccnc3C2O)cc1,"[-0.129928, -0.255064, 0.253218, -0.215837, -0.159866, 0.179046, -0.241618, 0.513766, -0.596401, -0.130199, -0.019, -0.141734, 0.123596, -0.412366, 0.164796, 0.275301, -0.591894, -0.159866, -0.215837, 0.10595, 0.10595, 0.10595, 0.133496, 0.122412, 0.135563, 0.139762, 0.102932, 0.097383, 0.454581, 0.122412, 0.133496]"
CSc1nc(Br)c(CCO)c(C(F)(F)F)n1,"[-0.346595, -0.016249, 0.361474, -0.384263, 0.25675, -0.060542, 0.000417, -0.209479, 0.136209, -0.625544, 0.068669, 0.736166, -0.237471, -0.237471, -0.237471, -0.406021, 0.15121, 0.15121, 0.15121, 0.104162, 0.104162, 0.04957, 0.04957, 0.440328]"
O=C(NN=Cc1nc2c(n1CC)cccc2)c1ccc(OC)cc1,"[-0.656306, 0.542822, -0.248781, -0.173912, -0.026765, 0.274496, -0.596616, 0.16812, 0.091116, -0.068956, 0.015092, -0.354843, -0.183739, -0.095548, -0.112392, -0.163071, -0.099996, -0.080822, -0.217312, 0.282955, -0.235284, -0.129641, -0.237998, -0.062973, 0.340756, 0.14585, 0.100605, 0.100444, 0.115743, 0.114245, 0.121505, 0.12952, 0.111743, 0.11098, 0.125363, 0.124406, 0.140328, 0.114534, 0.106841, 0.104975, 0.138562, 0.123954]"
CC1Oc2ccc(-c3cn(N)c(N)n3)cc2NC1=O,"[-0.385201, 0.127639, -0.271862, 0.152777, -0.19843, -0.131053, 0.046041, 0.110549, -0.228006, 0.12162, -0.619474, 0.453817, -0.728105, -0.659119, -0.224816, 0.124197, -0.393336, 0.541024, -0.654657, 0.131287, 0.124269, 0.12768, 0.084234, 0.137788, 0.097964, 0.149879, 0.333477, 0.347372, 0.374349, 0.366685, 0.145466, 0.395943]"
NC(=[NH2+])[C@]1([C@@H]2C=CC=CC2)CC2=C[C@@H](F)C=C[C@@H]2C1,"[-0.618657, 0.532789, -0.613622, 0.014565, -0.008938, -0.122941, -0.103526, -0.138417, -0.082182, -0.159922, -0.226284, 0.1224, -0.296005, 0.286004, -0.263744, -0.227246, -0.092114, -0.007824, -0.209267, 0.401151, 0.401151, 0.404429, 0.404429, 0.075942, 0.095512, 0.109111, 0.105314, 0.099045, 0.08853, 0.08853, 0.116106, 0.116106, 0.129744, 0.045188, 0.120152, 0.114671, 0.092209, 0.103805, 0.103805]"
[NH3+]C(c1nnc(C2CC3C=CC2C3)o1)C1CCCCC1,"[-0.452802, 0.071545, 0.33004, -0.345478, -0.354805, 0.387728, -0.098139, -0.172347, 0.033671, -0.153328, -0.165115, 0.018544, -0.19457, -0.222128, -0.020798, -0.161315, -0.116293, -0.123721, -0.116288, -0.167702, 0.402245, 0.402245, 0.402245, 0.149538, 0.107916, 0.092806, 0.092806, 0.076251, 0.119317, 0.122718, 0.079962, 0.082136, 0.082136, 0.077976, 0.080628, 0.080628, 0.069024, 0.069024, 0.067199, 0.067199, 0.069024, 0.069024, 0.080628, 0.080628]"
CC(=O)Oc1ccccc1C=CNC(=O)OC(C)(C)C,"[-0.513495, 0.73594, -0.623056, -0.309765, 0.197125, -0.204398, -0.088898, -0.110263, -0.13187, 0.021405, -0.244181, 0.07721, -0.433208, 0.751009, -0.692832, -0.355744, 0.457402, -0.433335, -0.433335, -0.433335, 0.173005, 0.173005, 0.173005, 0.143293, 0.113118, 0.11179, 0.114459, 0.130694, 0.110958, 0.384236, 0.126674, 0.126674, 0.126674, 0.126674, 0.126674, 0.126674, 0.126674, 0.126674, 0.126674]"
Fc1c(N2CC(=NO)CC2)nc2c(c1)C(=O)C(C([O-])=O)=C[C@H]2C1CC1,"[-0.139205, 0.156513, 0.236912, -0.08366, -0.092185, 0.240289, -0.27771, -0.444097, -0.210831, -0.011252, -0.423019, 0.232154, -0.149699, -0.167983, 0.453122, -0.607097, -0.209739, 0.725957, -0.821965, -0.81899, -0.044197, -0.06066, -0.012048, -0.23721, -0.241954, 0.104728, 0.102194, 0.455858, 0.12032, 0.120889, 0.084209, 0.086357, 0.151249, 0.125995, 0.114397, 0.085867, 0.112811, 0.112546, 0.117921, 0.113216]"
Clc1ccc(CN(N=O)[C@H](c2ccccc2)C([O-])=O)cc1,"[-0.160692, 0.146809, -0.1551, -0.129955, 0.086624, -0.107198, 0.094685, 0.067489, -0.428944, -0.095585, 0.057632, -0.131327, -0.09209, -0.101805, -0.094647, -0.142759, 0.670983, -0.814352, -0.785667, -0.118882, -0.15413, 0.133377, 0.121923, 0.117455, 0.116791, 0.101916, 0.113092, 0.108617, 0.108812, 0.109126, 0.115915, 0.108494, 0.133392]"
O=C([O-])c1cnc(Cc2ccco2)n1C1CCCCC1,"[-0.826811, 0.679676, -0.78016, -0.06339, -0.044493, -0.570687, 0.321555, -0.280435, 0.233313, -0.254389, -0.197263, 0.012756, -0.176029, -0.070775, 0.128466, -0.182278, -0.115473, -0.122328, -0.115473, -0.182278, 0.127707, 0.137563, 0.137563, 0.155471, 0.146624, 0.127005, 0.06629, 0.076211, 0.076211, 0.067564, 0.067564, 0.066585, 0.066585, 0.067564, 0.067564, 0.076211, 0.076211]"
CCOC(=O)C1(O)c2ccccc2NC(=O)N1C,"[-0.365199, 0.122924, -0.263905, 0.528666, -0.575481, 0.307687, -0.610979, -0.131371, -0.091641, -0.125617, -0.071621, -0.197334, 0.230974, -0.459779, 0.660675, -0.714256, -0.246923, -0.208675, 0.121416, 0.121416, 0.121416, 0.07866, 0.07866, 0.461001, 0.11181, 0.111856, 0.113555, 0.13717, 0.394161, 0.120245, 0.120245, 0.120245]"
O=C1N[C@]2(C[C@H]3CC[C@@H]2C[C@@H]3C(=O)[O-])Oc2ccccc21,"[-0.705782, 0.591341, -0.487692, 0.412389, -0.267572, 0.027097, -0.150544, -0.13574, -0.095266, -0.157163, -0.136589, 0.710953, -0.836153, -0.840456, -0.316996, 0.275482, -0.216577, -0.043755, -0.135452, -0.066065, -0.187625, 0.36336, 0.110761, 0.110761, 0.057761, 0.074535, 0.074535, 0.077381, 0.077381, 0.078875, 0.076591, 0.076591, 0.092124, 0.142387, 0.116721, 0.116336, 0.116063]"
C[NH+](C)CCn1c(=O)c2ccccc2n1-c1ccccc1,"[-0.247626, 0.084544, -0.252641, -0.071785, -0.07035, -0.100639, 0.475143, -0.608537, -0.147651, -0.061531, -0.120619, -0.049607, -0.174845, 0.149498, -0.120904, 0.142386, -0.165346, -0.082666, -0.099718, -0.078243, -0.160768, 0.14153, 0.151077, 0.144935, 0.333331, 0.142058, 0.154918, 0.152358, 0.109349, 0.124228, 0.112083, 0.114916, 0.12122, 0.114771, 0.120104, 0.132859, 0.128911, 0.112384, 0.112403, 0.112258, 0.126217]"
CC1(C)CN(C(=O)Nc2ccc(Cl)cc2)C=N1,"[-0.411087, 0.349738, -0.411087, -0.110218, -0.186522, 0.64668, -0.667682, -0.446036, 0.250253, -0.184262, -0.147343, 0.133661, -0.16026, -0.147343, -0.184262, 0.228281, -0.554432, 0.123824, 0.123824, 0.123824, 0.123824, 0.123824, 0.123824, 0.109718, 0.109718, 0.358872, 0.13893, 0.134372, 0.134372, 0.13893, 0.134068]"
O=C(N1c2c(cccc2)CC1)[C@@H]([NH3+])[C@]12C[C@]3(O)C[C@H](C1)C[C@@H](C3)C2,"[-0.584864, 0.470554, -0.155439, 0.137299, 0.037345, -0.143332, -0.115756, -0.09444, -0.185491, -0.172288, -0.027251, 0.005887, -0.434572, 0.119073, -0.279097, 0.377143, -0.694417, -0.265875, 0.05862, -0.223349, -0.197081, 0.059457, -0.269603, -0.233181, 0.118734, 0.106476, 0.112244, 0.118101, 0.105848, 0.106037, 0.10072, 0.089687, 0.12393, 0.379299, 0.408648, 0.383781, 0.108152, 0.103071, 0.446267, 0.090336, 0.094786, 0.056588, 0.092643, 0.083884, 0.079696, 0.078725, 0.056656, 0.091289, 0.095981, 0.096094, 0.082986]"
O=C(c1cc(F)cc2c1OCCCC2)C1CCCO1,"[-0.533371, 0.442742, -0.128575, -0.235862, 0.282359, -0.169197, -0.25367, 0.031083, 0.173827, -0.228761, 0.06567, -0.168489, -0.111231, -0.157262, 0.089868, -0.172711, -0.15153, 0.076881, -0.375294, 0.151015, 0.155437, 0.071903, 0.071903, 0.0836, 0.0836, 0.075284, 0.075284, 0.092912, 0.092912, 0.092528, 0.091547, 0.091547, 0.087281, 0.087281, 0.059744, 0.059744]"
Cc1cc(C)c(C(=O)OCC(=O)NC(C)c2ccco2)c(Cl)n1,"[-0.413036, 0.374439, -0.270835, 0.237428, -0.386791, -0.241797, 0.624057, -0.55688, -0.258568, -0.06507, 0.559814, -0.665633, -0.435738, 0.163121, -0.379967, 0.153432, -0.251669, -0.20784, 0.009772, -0.164918, 0.295662, -0.089259, -0.482981, 0.138182, 0.138182, 0.138182, 0.15147, 0.138924, 0.138924, 0.138924, 0.126125, 0.126125, 0.342529, 0.078596, 0.12284, 0.12284, 0.12284, 0.15637, 0.147026, 0.125179]"
CNc1cc(NS(=O)(=O)N(C)C)ccc1Cl,"[-0.169321, -0.374108, 0.190016, -0.326056, 0.281537, -0.543995, 1.26498, -0.635582, -0.635582, -0.219189, -0.2165, -0.2165, -0.248044, -0.131251, 0.011954, -0.137724, 0.090962, 0.090962, 0.090962, 0.331148, 0.155931, 0.400215, 0.117229, 0.117229, 0.117229, 0.117229, 0.117229, 0.117229, 0.112184, 0.129628]"
CCOC(=O)C(C)(CC(=O)c1ccc(O)cc1)C(F)(F)F,"[-0.374642, 0.126201, -0.280748, 0.615865, -0.579087, -0.098663, -0.366081, -0.298258, 0.476542, -0.530068, -0.105231, -0.063684, -0.244003, 0.364399, -0.548392, -0.244003, -0.063684, 0.753514, -0.25255, -0.25255, -0.25255, 0.122317, 0.122317, 0.122317, 0.07815, 0.07815, 0.132773, 0.132773, 0.132773, 0.148449, 0.148449, 0.117849, 0.145925, 0.471656, 0.145925, 0.117849]"
CCOC(=O)n1c(=O)[nH]c2ccc(Br)cc12,"[-0.375214, 0.129001, -0.281581, 0.736169, -0.624441, -0.280572, 0.680587, -0.663275, -0.419301, 0.160725, -0.161595, -0.144529, 0.107996, -0.141915, -0.2231, 0.119623, 0.122805, 0.122805, 0.122805, 0.080462, 0.080462, 0.418667, 0.150464, 0.134337, 0.148617]"
OC1C[NH2+]C2CCc3ccc(Br)cc3C12,"[-0.642072, 0.230157, -0.058643, -0.2091, 0.127077, -0.182361, -0.152979, 0.049484, -0.126499, -0.152431, 0.112379, -0.151398, -0.204737, 0.052554, -0.139174, 0.436738, 0.05491, 0.118161, 0.118161, 0.367893, 0.367893, 0.103319, 0.096552, 0.096552, 0.094027, 0.094027, 0.121869, 0.128736, 0.143618, 0.105285]"
Brc1nn(C/C=C/CBr)c(=O)[nH]c1=O,"[-0.053754, 0.043975, -0.166242, 0.016031, -0.0526, -0.127033, -0.081896, -0.068378, -0.213978, 0.629166, -0.622975, -0.4323, 0.557222, -0.582106, 0.118976, 0.118976, 0.122118, 0.115773, 0.13116, 0.13116, 0.416706]"
CC1C(c2ccccc2Cl)c2ccccc2C(C[NH3+])[NH+]1C,"[-0.392266, 0.136901, -0.107192, 0.027949, -0.130403, -0.094169, -0.079985, -0.157771, 0.098165, -0.104728, 0.033065, -0.13649, -0.08976, -0.098478, -0.151949, -0.000187, 0.047536, -0.028568, -0.417818, -0.028498, -0.259905, 0.131559, 0.131559, 0.131559, 0.082208, 0.121169, 0.124557, 0.110514, 0.119274, 0.131955, 0.106383, 0.108808, 0.10937, 0.129326, 0.135713, 0.13995, 0.13995, 0.393523, 0.393523, 0.393523, 0.33664, 0.154495, 0.154495, 0.154495]"
[NH3+]CCC1CN(c2cnn(CCn3cccn3)c(=O)c2)CCO1,"[-0.459925, 0.061167, -0.239772, 0.191436, -0.122203, -0.064278, 0.212262, -0.055623, -0.237454, 0.051832, -0.073359, -0.085941, 0.195156, -0.080996, -0.242203, 0.000792, -0.43821, 0.487779, -0.703223, -0.405384, -0.07276, 0.043538, -0.349412, 0.403775, 0.403775, 0.403775, 0.089653, 0.089653, 0.107544, 0.107544, 0.046473, 0.112595, 0.112595, 0.135154, 0.103159, 0.103159, 0.107871, 0.107871, 0.156432, 0.148175, 0.129228, 0.156014, 0.099991, 0.099991, 0.081176, 0.081176]"
CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,"[-0.21264, -0.091082, 0.532208, -0.619653, -0.279404, 0.607624, -0.679355, -0.407199, 0.096221, -0.153486, -0.105066, -0.065178, -0.217852, 0.217723, -0.146157, 0.008494, -0.124927, -0.121559, -0.080927, -0.190967, 0.121931, 0.124777, 0.124777, 0.124777, 0.158159, 0.376956, 0.136237, 0.116839, 0.118978, 0.149861, 0.124829, 0.110799, 0.113497, 0.130765]"
N#Cc1cccc2[nH]c(C(F)(F)F)c(CC(=O)[O-])c(=O)c12,"[-0.548148, 0.346504, 0.038257, -0.101315, -0.055148, -0.159482, 0.232637, -0.275932, 0.01236, 0.74123, -0.232451, -0.232451, -0.232451, -0.0524, -0.315871, 0.745099, -0.803817, -0.857347, 0.385803, -0.582847, -0.135615, 0.143973, 0.136949, 0.167093, 0.37981, 0.12778, 0.12778]"
Cc1ccccc1OCC(=O)NS(=O)(=O)c1ccccc1,"[-0.357657, 0.053588, -0.151467, -0.140494, -0.086868, -0.247664, 0.195442, -0.22491, -0.096474, 0.64105, -0.615241, -0.584103, 1.23745, -0.628167, -0.628167, -0.136383, -0.067182, -0.087454, -0.047222, -0.087454, -0.067182, 0.116369, 0.116369, 0.116369, 0.11132, 0.103288, 0.10838, 0.130782, 0.137877, 0.137877, 0.38948, 0.137011, 0.129687, 0.125052, 0.129687, 0.137011]"
O=C1OC(/C=C\C(OC(=O)C)CCCC)C(O)C(OC)C1,"[-0.672179, 0.693581, -0.307649, 0.154467, -0.144696, -0.17682, 0.215079, -0.322543, 0.718316, -0.623008, -0.517924, -0.209068, -0.118747, -0.074837, -0.328509, 0.110527, -0.583884, 0.148129, -0.287877, -0.133564, -0.375743, 0.095354, 0.123792, 0.117328, 0.071493, 0.173287, 0.174268, 0.160095, 0.089394, 0.099521, 0.068663, 0.071247, 0.064306, 0.065301, 0.09726, 0.095684, 0.097069, 0.057743, 0.424561, 0.072271, 0.094102, 0.089312, 0.106725, 0.162786, 0.165392]"
COc1cc2c(c(OC)c1O)C(C1CC1(C)C)[NH2+]CC2,"[-0.124577, -0.210547, 0.15546, -0.315476, 0.082519, -0.152213, 0.125945, -0.195329, -0.118938, 0.082118, -0.490057, 0.130846, -0.141224, -0.310478, 0.235621, -0.382056, -0.375759, -0.226879, 0.008046, -0.180816, 0.113158, 0.102985, 0.103936, 0.130094, 0.099963, 0.099643, 0.095332, 0.432593, 0.088871, 0.102685, 0.120679, 0.11807, 0.111155, 0.10947, 0.111197, 0.100409, 0.107384, 0.110089, 0.378144, 0.363645, 0.094726, 0.103239, 0.106917, 0.09941]"
S1C(c2ccc(OC)cc2)=NCC1CSc1nc(=O)cc[nH]1,"[-0.142231, 0.23034, -0.017804, -0.086828, -0.235745, 0.275321, -0.241676, -0.132621, -0.212843, -0.094075, -0.455085, 0.001575, 0.04149, -0.195363, -0.06282, 0.386339, -0.599048, 0.623687, -0.722316, -0.328789, 0.151108, -0.284145, 0.120975, 0.137394, 0.105414, 0.105664, 0.115163, 0.136126, 0.118465, 0.095242, 0.08621, 0.100907, 0.138907, 0.128853, 0.164207, 0.156391, 0.39161]"
[O-][N+](=O)C1[NH+](CC(=O)N2N=C(C)CC2c2c(O)cccc2)CCCC1,"[-0.357487, 0.571133, -0.372733, 0.093607, -0.005248, -0.210658, 0.495984, -0.590556, -0.048562, -0.337694, 0.339698, -0.417129, -0.263734, 0.108644, -0.089062, 0.295615, -0.549318, -0.25045, -0.072905, -0.141497, -0.121339, -0.028518, -0.158946, -0.107908, -0.198231, 0.162053, 0.350288, 0.164777, 0.147572, 0.148373, 0.148116, 0.138339, 0.13129, 0.133936, 0.079117, 0.463584, 0.141426, 0.106926, 0.107481, 0.111488, 0.130932, 0.118926, 0.107845, 0.101277, 0.084584, 0.087092, 0.121811, 0.13006]"
COC(=O)c1sccc1N(C(C)=O)c1ccccc1,"[-0.118416, -0.261008, 0.620768, -0.581251, -0.263238, 0.118866, -0.141053, -0.187658, 0.198517, -0.230537, 0.623072, -0.499383, -0.610042, 0.177857, -0.175796, -0.079218, -0.105678, -0.079218, -0.175796, 0.11127, 0.11127, 0.11127, 0.181973, 0.148438, 0.166255, 0.166255, 0.166255, 0.134585, 0.112556, 0.111942, 0.112556, 0.134585]"
COC(=O)c1nn(CC(F)F)cc1Br,"[-0.123074, -0.238622, 0.605209, -0.615589, -0.028235, -0.352969, 0.242081, -0.204336, 0.427302, -0.232099, -0.231389, -0.12045, -0.000286, -0.061434, 0.113109, 0.121922, 0.113041, 0.154678, 0.15959, 0.086251, 0.185301]"
N#CC12C=CC(C3C=CC13)n1c(=O)n(-c3ccccc3)c(=O)n12,"[-0.44799, 0.298601, 0.197272, -0.185739, -0.128641, 0.096876, -0.038141, -0.12814, -0.128013, -0.071387, -0.186338, 0.593222, -0.561695, -0.274788, 0.201433, -0.172474, -0.077991, -0.098662, -0.077991, -0.172474, 0.585642, -0.552553, -0.207395, 0.158605, 0.154488, 0.115957, 0.097506, 0.141597, 0.143162, 0.107929, 0.13512, 0.117294, 0.113294, 0.117294, 0.13512]"
CSc1ccccc1C(=O)c1ccccc1C[NH+]1CC[NH+](C)CC1,"[-0.350525, -0.090838, 0.0388, -0.124747, -0.080311, -0.083604, -0.106661, -0.070848, 0.427616, -0.488427, -0.101954, -0.083019, -0.10004, -0.050753, -0.162371, 0.086932, -0.098561, -0.00734, -0.082593, -0.077047, 0.040628, -0.244156, -0.077047, -0.082593, 0.14364, 0.14364, 0.14364, 0.118923, 0.118472, 0.11681, 0.124122, 0.114509, 0.121755, 0.120077, 0.139533, 0.127353, 0.127353, 0.317076, 0.154788, 0.154788, 0.148682, 0.148682, 0.340321, 0.146119, 0.146119, 0.146119, 0.148682, 0.148682, 0.154788, 0.154788]"
[NH3+]CC1c2c(Cl)cc(Cl)cc2CN1c1cccnc1,"[-0.420524, -0.016158, 0.064581, -0.072397, 0.127545, -0.082577, -0.236377, 0.178296, -0.124094, -0.211886, 0.101691, -0.067061, -0.17064, 0.143896, -0.159989, -0.114843, 0.054304, -0.416937, 0.000266, 0.336736, 0.393833, 0.404069, 0.110589, 0.12158, 0.100815, 0.164015, 0.154874, 0.096529, 0.098343, 0.134347, 0.12364, 0.087094, 0.096444]"
CCC(C)N1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.313025, -0.146837, 0.201733, -0.399211, -0.327651, 0.44636, -0.065349, -0.572403, 0.279328, -0.160314, -0.041211, -0.101546, -0.062517, -0.213148, 1.188506, -0.586692, -0.586692, 0.105904, 0.105904, 0.105904, 0.082653, 0.082653, 0.073889, 0.125961, 0.125961, 0.125961, 0.136846, 0.121599, 0.12864, 0.138792]"
S[C@H](C(=O)N[C@@H]1C(=O)N2c3c(cccc3CC1)C[C@H]2C([O-])=O)C,"[-0.284352, -0.021758, 0.559329, -0.6525, -0.428567, 0.054145, 0.506751, -0.610457, -0.182481, 0.058566, 0.045215, -0.150543, -0.109124, -0.159494, 0.034389, -0.148372, -0.162802, -0.189851, 0.004967, 0.685472, -0.836732, -0.792901, -0.344331, 0.184704, 0.135078, 0.327384, 0.090552, 0.119817, 0.109067, 0.115949, 0.089895, 0.099261, 0.092113, 0.089398, 0.113565, 0.114977, 0.088809, 0.120151, 0.111988, 0.122723]"
O=C(N1[C@H]2Cc3c(cc(O)cc3)[C@](c3ccccc3)(C2)CC1)C,"[-0.734883, 0.599974, -0.183006, 0.136637, -0.220698, 0.027036, 0.027127, -0.280627, 0.332524, -0.577993, -0.262091, -0.121583, 0.085588, 0.062824, -0.156345, -0.098668, -0.118648, -0.091992, -0.147477, -0.230566, -0.189941, -0.010621, -0.482444, 0.060881, 0.094991, 0.094991, 0.123888, 0.46185, 0.134936, 0.109378, 0.10903, 0.104407, 0.105883, 0.104407, 0.10903, 0.104509, 0.104509, 0.093645, 0.093645, 0.079219, 0.079219, 0.155819, 0.155819, 0.155819]"
C[NH2+]C(c1cccs1)c1c(OC)cccc1OC,"[-0.194797, -0.184996, 0.118681, -0.031077, -0.144446, -0.117234, -0.198076, 0.046643, -0.218807, 0.246815, -0.192753, -0.131436, -0.279683, -0.01877, -0.279161, 0.250115, -0.203294, -0.129613, 0.129324, 0.129324, 0.129324, 0.358951, 0.358951, 0.116297, 0.125248, 0.132245, 0.16233, 0.107577, 0.107577, 0.107577, 0.130392, 0.113648, 0.130392, 0.107577, 0.107577, 0.107577]"
O=C1c2ccccc2NC2(Cc3ccccc3C2)N1CC(F)(F)F,"[-0.638151, 0.516154, -0.184542, -0.068583, -0.155586, -0.050223, -0.220577, 0.258489, -0.464704, 0.378944, -0.28175, 0.066941, -0.149978, -0.111205, -0.111205, -0.149978, 0.066941, -0.28175, -0.235426, -0.227712, 0.775497, -0.256004, -0.256004, -0.256004, 0.106894, 0.108024, 0.111098, 0.134807, 0.350422, 0.120437, 0.120437, 0.112401, 0.104178, 0.104178, 0.112401, 0.120437, 0.120437, 0.155134, 0.155134]"
O=C([O-])c1ncoc1COc1cccc2ccccc12,"[-0.793018, 0.690402, -0.823872, -0.066045, -0.469382, 0.226742, -0.161985, 0.200336, 0.004034, -0.270416, 0.209173, -0.230262, -0.074677, -0.175972, 0.080584, -0.149529, -0.096898, -0.101633, -0.122606, -0.031151, 0.159133, 0.099246, 0.098092, 0.13978, 0.112199, 0.112156, 0.114808, 0.108544, 0.109979, 0.10224]"
Cc1ccc(NC[C@@H](O)C[NH+]=C(N)N)c(Br)c1,"[-0.370768, 0.143792, -0.151654, -0.195789, 0.180403, -0.42646, -0.057043, 0.216006, -0.608817, -0.053795, -0.446728, 0.676657, -0.709397, -0.725339, 0.012944, -0.127702, -0.201228, 0.117343, 0.117343, 0.117343, 0.115107, 0.121915, 0.256615, 0.08084, 0.08084, 0.067537, 0.452187, 0.092304, 0.092304, 0.361251, 0.41141, 0.41141, 0.41141, 0.41141, 0.126349]"
COc1cc(C2(CC[NH3+])CC2)cc(OC)c1OC,"[-0.129953, -0.208011, 0.182185, -0.319157, 0.095651, 0.122783, -0.205609, 0.059978, -0.445036, -0.261905, -0.261391, -0.302549, 0.184179, -0.227724, -0.119935, 0.004011, -0.239798, -0.135279, 0.103804, 0.103804, 0.103804, 0.131237, 0.09269, 0.09269, 0.091788, 0.091788, 0.397806, 0.397806, 0.397806, 0.116645, 0.116645, 0.116645, 0.116645, 0.131237, 0.103804, 0.103804, 0.103804, 0.097769, 0.097769, 0.097769]"
O=C1c2c(O)cccc2[C]([CH]N(C)C)c2c1c(O)ccc2,"[-0.617152, 0.407382, -0.220842, 0.341399, -0.560786, -0.297461, -0.045276, -0.219163, 0.091356, -0.159415, 0.07824, 0.128543, -0.252462, -0.252462, 0.091356, -0.220842, 0.341399, -0.560786, -0.297461, -0.045276, -0.219163, 0.430882, 0.134498, 0.107376, 0.107253, 0.135875, 0.132164, 0.132164, 0.132164, 0.132164, 0.132164, 0.132164, 0.430882, 0.134498, 0.107376, 0.107253]"
S(C1=C(C#N)C(c2c(OCC)cccc2)CC(=O)N1)CC,"[-0.125339, 0.195308, -0.124913, 0.329503, -0.56694, 0.028046, -0.049688, 0.221578, -0.279135, 0.116262, -0.372446, -0.225176, -0.07594, -0.131403, -0.1286, -0.311165, 0.649399, -0.639744, -0.386717, -0.074606, -0.313687, 0.089795, 0.072409, 0.062878, 0.118959, 0.122594, 0.10948, 0.126825, 0.110991, 0.107761, 0.116864, 0.150539, 0.149394, 0.376297, 0.10181, 0.103382, 0.120339, 0.111831, 0.113254]"
CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)[NH2+]1,"[-0.43705, 0.377358, -0.43705, -0.372685, 0.541513, -0.531197, -0.208941, -0.115479, -0.266478, 0.496558, -0.554482, -0.063567, -0.096254, -0.097149, -0.06715, -0.097149, -0.096254, 0.351077, -0.433318, -0.433318, -0.347206, 0.140941, 0.140941, 0.140941, 0.140941, 0.140941, 0.140941, 0.164741, 0.164741, 0.13879, 0.078984, 0.078984, 0.128982, 0.128982, 0.113948, 0.113965, 0.114049, 0.113965, 0.113948, 0.142827, 0.142827, 0.142827, 0.142827, 0.142827, 0.142827, 0.365765, 0.365765]"
CC#CC1[NH2+]CCc2ccc(OC(F)(F)F)c(O)c21,"[-0.295565, 0.015905, -0.251051, 0.189846, -0.224612, 0.002443, -0.191378, 0.067402, -0.155837, -0.207303, 0.143294, -0.374621, 0.972467, -0.254971, -0.254971, -0.254971, 0.202277, -0.485707, -0.124728, 0.142838, 0.142838, 0.142838, 0.130447, 0.380636, 0.380636, 0.107397, 0.107397, 0.11209, 0.11209, 0.125523, 0.147839, 0.449515]"
Cc1nsc(C)c1C(C#N)C(=O)c1ccccc1,"[-0.40737, 0.310399, -0.496109, 0.164456, 0.081047, -0.365622, -0.127161, -0.148997, 0.358222, -0.50365, 0.460775, -0.509255, -0.05012, -0.093729, -0.093771, -0.063035, -0.093771, -0.093729, 0.149112, 0.149112, 0.149112, 0.145052, 0.145052, 0.145052, 0.198116, 0.119273, 0.119639, 0.112991, 0.119639, 0.119273]"
O=C[C@H](n1c2c(nc1)c(N)ncc2)C[C@@H](C=O)CO,"[-0.484389, 0.356442, 0.039323, -0.06158, 0.138051, -0.002889, -0.489962, 0.130482, 0.417577, -0.67658, -0.581893, 0.110941, -0.293295, -0.207363, -0.103944, 0.379847, -0.453537, 0.115913, -0.640741, 0.078162, 0.118562, 0.151974, 0.375333, 0.375333, 0.088928, 0.144042, 0.110689, 0.110689, 0.113648, 0.05831, 0.06372, 0.06372, 0.454485]"
CCn1ncnc1C1CC(=O)NCc2nc3sccn3c21,"[-0.356492, 0.002672, 0.106243, -0.405997, 0.167652, -0.508886, 0.254661, -0.058118, -0.276295, 0.608529, -0.752176, -0.396573, -0.012057, 0.115988, -0.561566, 0.217176, 0.076932, -0.215282, -0.022222, -0.009166, -0.003675, 0.120317, 0.124284, 0.126787, 0.107172, 0.092213, 0.146618, 0.119991, 0.135507, 0.137251, 0.366165, 0.118216, 0.091947, 0.200886, 0.141299]"
O=C(Nc1cccnc1-n1cc(Cl)cn1)C1Oc2ccccc2O1,"[-0.614091, 0.515348, -0.400326, 0.124745, -0.099647, -0.116866, 0.1181, -0.421687, 0.216573, 0.131684, -0.128024, 0.045373, -0.091214, -0.042341, -0.375683, 0.226808, -0.25394, 0.15537, -0.19508, -0.110383, -0.112694, -0.193618, 0.149988, -0.268701, 0.377323, 0.143448, 0.141258, 0.107732, 0.183899, 0.161511, 0.108385, 0.145596, 0.112778, 0.112778, 0.145596]"
CCOC(=O)C(C)(O)c1cc(SC)ccc1O,"[-0.364242, 0.124123, -0.273235, 0.554554, -0.600921, 0.264948, -0.43178, -0.593178, -0.097132, -0.146488, 0.038164, -0.168736, -0.3393, -0.102328, -0.243763, 0.304049, -0.506606, 0.118884, 0.118884, 0.118884, 0.073338, 0.073338, 0.134074, 0.134074, 0.134074, 0.432117, 0.105849, 0.138723, 0.138723, 0.138723, 0.116896, 0.146884, 0.458405]"
CN1C(=O)CCCC12N(C)c1ccccc1C2(C)C,"[-0.209911, -0.176911, 0.557636, -0.704126, -0.264492, -0.102489, -0.220361, 0.235546, -0.204831, -0.208095, 0.13484, -0.21355, -0.094065, -0.156225, -0.127998, -0.043827, 0.128371, -0.376283, -0.376283, 0.111269, 0.111269, 0.111269, 0.124133, 0.124133, 0.085375, 0.085375, 0.102706, 0.102706, 0.106491, 0.106491, 0.106491, 0.119672, 0.103534, 0.103827, 0.11555, 0.117127, 0.117127, 0.117127, 0.117127, 0.117127, 0.117127]"
CCOC(=O)c1cc(C)c(C(=O)OCC)nc1C,"[-0.363567, 0.12198, -0.266347, 0.619527, -0.614161, -0.150795, -0.091365, 0.119388, -0.378109, 0.060245, 0.589255, -0.601873, -0.266874, 0.119106, -0.365157, -0.431292, 0.332167, -0.419829, 0.12034, 0.12034, 0.12034, 0.07459, 0.07459, 0.146047, 0.132623, 0.132623, 0.132623, 0.079464, 0.079464, 0.12034, 0.12034, 0.12034, 0.13788, 0.13788, 0.13788]"
Brc1ccc(C(NC(=O)C=C)NC(=O)C=C)cc1,"[-0.150305, 0.111779, -0.137999, -0.109737, 0.005804, 0.262755, -0.449926, 0.598102, -0.699852, -0.207081, -0.199036, -0.449926, 0.598102, -0.699852, -0.207081, -0.199036, -0.109737, -0.137999, 0.133471, 0.124911, 0.076339, 0.366038, 0.139461, 0.144231, 0.144231, 0.366038, 0.139461, 0.144231, 0.144231, 0.124911, 0.133471]"
S(P(=O)(c1ccccc1)c1ccccc1)CC(=O)N,"[-0.222063, 0.809527, -0.647251, -0.142278, -0.055319, -0.087875, -0.069532, -0.091752, -0.066787, -0.149456, -0.075464, -0.082999, -0.070149, -0.08975, -0.056713, -0.243347, 0.636082, -0.537148, -0.695247, 0.118896, 0.098436, 0.096537, 0.099082, 0.094931, 0.09028, 0.098068, 0.095523, 0.097464, 0.115819, 0.137622, 0.125645, 0.325311, 0.343905]"
Cc1oc2c(c1C(=O)NCc1ccccc1F)C1=NCCN1C=N2,"[-0.409933, 0.281866, -0.207172, 0.370169, -0.18652, -0.205684, 0.590477, -0.672529, -0.393499, 0.012923, -0.050468, -0.111462, -0.122883, -0.070329, -0.235552, 0.245765, -0.162378, 0.347922, -0.578609, 0.01759, -0.048594, -0.066723, 0.230178, -0.547799, 0.148123, 0.148123, 0.148123, 0.350109, 0.093532, 0.093532, 0.109333, 0.111812, 0.113723, 0.145974, 0.081894, 0.081894, 0.101746, 0.101746, 0.14358]"
Cc1cccnc1C1(O)CCC2C[NH+](Cc3cccnc3)CC12,"[-0.376148, 0.086738, -0.093766, -0.150061, 0.088786, -0.401191, 0.106203, 0.298831, -0.616296, -0.220022, -0.143366, -0.005674, -0.062409, 0.001794, -0.093297, 0.025778, -0.083552, -0.134879, 0.10792, -0.418398, 0.06035, -0.052561, -0.102719, 0.128763, 0.128763, 0.128763, 0.121255, 0.128268, 0.091502, 0.394823, 0.095093, 0.095093, 0.082409, 0.082409, 0.069702, 0.110125, 0.110125, 0.330237, 0.13518, 0.13518, 0.1419, 0.132654, 0.095891, 0.112837, 0.121054, 0.121054, 0.084856]"
C1=CC(c2ccccc2)[NH+]=C(Nc2nc3ccccc3o2)N1,"[0.041112, -0.23869, 0.162525, 0.033335, -0.14329, -0.08939, -0.102774, -0.08939, -0.14329, -0.384541, 0.569791, -0.448621, 0.572927, -0.569738, 0.147528, -0.1592, -0.107, -0.094067, -0.193357, 0.173133, -0.233928, -0.344122, 0.151176, 0.155433, 0.090207, 0.11114, 0.109659, 0.110159, 0.109659, 0.11114, 0.391417, 0.420259, 0.134811, 0.115492, 0.116038, 0.154343, 0.360117]"
[O-]C(=O)[C@@H]([NH3+])Cn1c(=O)n(CC([O-])=O)ccc1=O,"[-0.783764, 0.676418, -0.781579, 0.037325, -0.448738, -0.065036, -0.239684, 0.605011, -0.62475, -0.085412, -0.183949, 0.714708, -0.79777, -0.810253, 0.115232, -0.365823, 0.553165, -0.618236, 0.12246, 0.380593, 0.397683, 0.391213, 0.114681, 0.122368, 0.135177, 0.116329, 0.148685, 0.173943]"
CN(C)C(=O)c1nc2c(s1)CCCN2Cc1ccccc1,"[-0.229738, -0.016147, -0.229738, 0.465099, -0.677502, 0.048101, -0.397813, 0.241603, -0.108657, 0.043969, -0.128347, -0.137335, -0.020806, -0.167499, -0.059614, 0.078486, -0.149525, -0.097777, -0.114682, -0.097777, -0.149525, 0.118293, 0.118293, 0.118293, 0.118293, 0.118293, 0.118293, 0.092448, 0.092448, 0.088359, 0.088359, 0.070856, 0.070856, 0.079624, 0.079624, 0.107511, 0.105982, 0.105904, 0.105982, 0.107511]"
Cc1ncn2cc(-c3ccc(Cl)cc3Cl)[nH]c(=O)c12,"[-0.388124, 0.263199, -0.543149, 0.111679, 0.071342, -0.170086, 0.169109, -0.037951, -0.078497, -0.165005, 0.178237, -0.127531, -0.22556, 0.141917, -0.113058, -0.377485, 0.5546, -0.671653, -0.137897, 0.132976, 0.132976, 0.132976, 0.155188, 0.172028, 0.138623, 0.142306, 0.165284, 0.373557]"
CC(C)[NH+](C)C1COCC2C[NH+](Cc3ccsc3)CC12,"[-0.396599, 0.195038, -0.396599, -0.030475, -0.259946, 0.049971, -0.016696, -0.3167, 0.033189, -0.042862, -0.063375, 0.009775, -0.092812, 0.057701, -0.180302, -0.188091, 0.102602, -0.253566, -0.091042, -0.072072, 0.130988, 0.130988, 0.130988, 0.086768, 0.130988, 0.130988, 0.130988, 0.325117, 0.154785, 0.154785, 0.154785, 0.116274, 0.096436, 0.096436, 0.077298, 0.077298, 0.09297, 0.119966, 0.119966, 0.32448, 0.140641, 0.140641, 0.153498, 0.163326, 0.182946, 0.13813, 0.13813, 0.112257]"
CC(C)(CO)n1c(C(F)(F)F)nc2cccnc12,"[-0.42203, 0.300945, -0.42203, 0.049035, -0.591262, -0.103337, 0.105961, 0.736901, -0.236646, -0.236646, -0.236646, -0.473752, 0.124919, -0.089229, -0.159455, 0.102305, -0.38345, 0.235708, 0.128399, 0.128399, 0.128399, 0.128399, 0.128399, 0.128399, 0.058052, 0.058052, 0.436656, 0.142526, 0.133193, 0.099833]"
Ic1c([C@H]2N(SC)C(=O)[C@@H]2OC)cccc1,"[-0.065655, -0.058783, 0.021158, 0.024365, -0.237691, 0.068133, -0.381616, 0.48442, -0.58419, 0.018181, -0.259007, -0.125611, -0.058783, -0.104188, -0.075785, -0.104188, 0.100438, 0.150019, 0.150019, 0.150019, 0.101942, 0.102456, 0.102456, 0.102456, 0.124371, 0.118008, 0.119045, 0.118008]"
CC1CC(Sc2c(Cl)cccc2Cl)C(=O)O1,"[-0.408203, 0.269995, -0.219849, -0.123349, -0.090584, -0.068926, 0.138316, -0.105714, -0.161864, -0.029569, -0.161864, 0.138316, -0.105714, 0.638825, -0.612871, -0.314058, 0.123794, 0.123794, 0.123794, 0.063707, 0.114407, 0.114407, 0.13851, 0.143395, 0.127911, 0.143395]"
Cc1csc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)n1,"[-0.394139, 0.297416, -0.339988, 0.016265, 0.3722, -0.544095, 1.24157, -0.626664, -0.62798, -0.219439, -0.170717, -0.039626, 0.614243, -0.672815, -0.71378, 0.128667, -0.254536, -0.024409, -0.562225, 0.128146, 0.128487, 0.134029, 0.182665, 0.396763, 0.167381, 0.401141, 0.381983, 0.144677, 0.13498, 0.138184, 0.18162]"
S=C(n1nnc2c1cccc2)NC[C@@H]1OCCC1,"[-0.539609, 0.370867, 0.010207, -0.066385, -0.265458, 0.104766, 0.100737, -0.158687, -0.063991, -0.099686, -0.126151, -0.292608, -0.050596, 0.198488, -0.377209, 0.08354, -0.148117, -0.188438, 0.121611, 0.122281, 0.120425, 0.139435, 0.325628, 0.083887, 0.083887, 0.045734, 0.053011, 0.053011, 0.085365, 0.085365, 0.094345, 0.094345]"
Clc1cc2c(cc1)Sc1n(ccc1)C=C2N1CC[NH+](C)CCC1,"[-0.14003, 0.159166, -0.180794, 0.024813, 0.030419, -0.106358, -0.148385, -0.128552, 0.061405, 0.040473, -0.094111, -0.214445, -0.243639, -0.167556, 0.095496, -0.171711, -0.057097, -0.060872, 0.033141, -0.250964, -0.039018, -0.169323, -0.03109, 0.135806, 0.132346, 0.138959, 0.134888, 0.134569, 0.143919, 0.134338, 0.119112, 0.088152, 0.117722, 0.119978, 0.342432, 0.139953, 0.141348, 0.148315, 0.115592, 0.107323, 0.106601, 0.108176, 0.084285, 0.06522]"
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)C[NH2+]2,"[-0.433313, 0.454469, -0.433313, -0.433313, -0.350174, 0.694735, -0.684091, -0.251355, 0.002401, -0.27917, 0.397051, -0.27917, 0.002401, -0.478026, 0.607473, -0.668902, -0.163374, -0.256433, 0.126082, 0.126082, 0.126082, 0.126082, 0.126082, 0.126082, 0.126082, 0.126082, 0.126082, 0.085773, 0.085773, 0.13898, 0.13898, 0.13898, 0.13898, 0.085773, 0.085773, 0.393902, 0.180667, 0.180667, 0.381561, 0.381561]"
CCOC(=O)C(C)(C)Sc1nnc2n1CCN2c1ccccc1,"[-0.36634, 0.117728, -0.251765, 0.589355, -0.596162, 0.117679, -0.392795, -0.392795, -0.136456, 0.221923, -0.369335, -0.405445, 0.383474, -0.109978, -0.020109, -0.032139, -0.178173, 0.180768, -0.195759, -0.078406, -0.122911, -0.078406, -0.195759, 0.120469, 0.120469, 0.120469, 0.076723, 0.076723, 0.132321, 0.132321, 0.132321, 0.132321, 0.132321, 0.132321, 0.111836, 0.111836, 0.102534, 0.102534, 0.120433, 0.112988, 0.107443, 0.112988, 0.120433]"
Oc1c2c(ccc1)CCC(CCC[NH3+])(CCC[NH3+])C2,"[-0.551307, 0.283383, -0.067269, 0.075013, -0.214284, -0.088172, -0.276818, -0.154575, -0.177598, 0.141671, -0.176408, -0.16433, 0.051833, -0.447755, -0.180633, -0.165458, 0.054422, -0.450118, -0.200596, 0.457205, 0.105913, 0.107505, 0.136741, 0.090284, 0.082007, 0.079971, 0.080872, 0.075676, 0.076921, 0.086567, 0.085367, 0.089559, 0.089935, 0.396729, 0.403052, 0.394353, 0.080921, 0.073638, 0.085385, 0.086257, 0.091087, 0.091573, 0.399207, 0.39053, 0.40379, 0.084834, 0.083122]"
O=C(Nc1nc(-c2ccco2)n[nH]1)c1coc(Br)c1,"[-0.608429, 0.600498, -0.452285, 0.514862, -0.607349, 0.272602, 0.125234, -0.20202, -0.199463, 0.043715, -0.166601, -0.378125, -0.19436, -0.142397, 0.05863, -0.131498, 0.190154, -0.050288, -0.241024, 0.379479, 0.15763, 0.15583, 0.133236, 0.388097, 0.171697, 0.182174]"
Cc1cccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c1,"[-0.375632, 0.177182, -0.194205, -0.077988, -0.21861, 0.250405, -0.416015, 0.58064, -0.610745, -0.21291, 0.082533, -0.269659, 0.016978, -0.042481, 0.020002, 0.406125, -0.599781, -0.088886, -0.207133, 0.565525, -0.612267, -0.309494, 0.030956, -0.271003, 0.119188, 0.119188, 0.119188, 0.11058, 0.108074, 0.120301, 0.364198, 0.155355, 0.155355, 0.14661, 0.121545, 0.121545, 0.121545, 0.180067, 0.180067, 0.133659]"
CCC1COC(c2cccn2Cc2ccccc2F)=N1,"[-0.325857, -0.124554, 0.15146, 0.008486, -0.263117, 0.398757, -0.029345, -0.190879, -0.210042, -0.064476, 0.048888, -0.064526, -0.050077, -0.114012, -0.121394, -0.062415, -0.232858, 0.248555, -0.155068, -0.640162, 0.102623, 0.102623, 0.102623, 0.076607, 0.076607, 0.060609, 0.085862, 0.085862, 0.135083, 0.138739, 0.124586, 0.099905, 0.099905, 0.122174, 0.112887, 0.116105, 0.149839]"
[O-]N(C(=O)OC(C)(C)C)[C@@H]1C=C[C@H](n2c3ncnc(N)c3nc2)C1,"[-0.788891, -0.094121, 0.633278, -0.704759, -0.36732, 0.455565, -0.425474, -0.430281, -0.429217, 0.114943, -0.144188, -0.174273, 0.166561, -0.097611, 0.281691, -0.557027, 0.288205, -0.592392, 0.451932, -0.641001, -0.041438, -0.500358, 0.149805, -0.221736, 0.121654, 0.12209, 0.12607, 0.126474, 0.123867, 0.120527, 0.129924, 0.123556, 0.12148, 0.056499, 0.120659, 0.130281, 0.07114, 0.08458, 0.390029, 0.383859, 0.111588, 0.100034, 0.103793]"
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl,"[-0.640935, 0.564356, -0.451425, 0.666139, -0.660888, -0.174513, 0.31094, -0.31414, 0.203618, -0.223128, 0.089758, 0.0677, -0.613033, -0.353042, 0.047354, -0.097764, -0.082272, 0.407483, 0.072688, 0.143321, 0.143321, 0.062106, 0.090264, 0.073075, 0.073075, 0.43941, 0.156533]"
Nc1c(Br)cc(SCCO)c(Cl)c1Cl,"[-0.620944, 0.235561, -0.0114, -0.099413, -0.148759, -0.014252, -0.156697, -0.176922, 0.150208, -0.639781, 0.071036, -0.100941, -0.031004, -0.076899, 0.360896, 0.360896, 0.13734, 0.105038, 0.105038, 0.05452, 0.05452, 0.441959]"
COc1ccc2c(c1)nc(C(C)C[NH3+])n2C(C)(C)CO,"[-0.127638, -0.25718, 0.258696, -0.237222, -0.151583, 0.066353, 0.175461, -0.308111, -0.584221, 0.32294, -0.046425, -0.360365, 0.036466, -0.43961, -0.153211, 0.283361, -0.418195, -0.418195, 0.036989, -0.605007, 0.104966, 0.104966, 0.104966, 0.126217, 0.135469, 0.146294, 0.109196, 0.120827, 0.120827, 0.120827, 0.08935, 0.08935, 0.397743, 0.397743, 0.397743, 0.12998, 0.12998, 0.12998, 0.12998, 0.12998, 0.12998, 0.071969, 0.071969, 0.43639]"
Brc1cc2c(s1)C(c1ccco1)[NH2+]C2,"[-0.048211, 0.001145, -0.202232, 0.045541, -0.100939, 0.101909, 0.101182, 0.147108, -0.238906, -0.195673, 0.019886, -0.163089, -0.216486, -0.014255, 0.170234, 0.149707, 0.162722, 0.153229, 0.132995, 0.366391, 0.366391, 0.130677, 0.130677]"
Clc1nc(Cl)cc(-c2ccc(OC)cc2)n1,"[-0.10445, 0.486903, -0.502402, 0.372202, -0.088715, -0.298954, 0.319838, -0.031309, -0.075728, -0.235472, 0.283128, -0.231322, -0.134229, -0.217574, -0.079081, -0.486326, 0.18508, 0.124969, 0.135077, 0.116501, 0.107498, 0.105778, 0.138434, 0.110152]"
Clc1c(C(=O)NN2NCc3c(cccc3)C2)cc([N+]([O-])=O)cc1,"[-0.073944, 0.158443, -0.084827, 0.558167, -0.645864, -0.355839, 0.027074, -0.432316, -0.033329, 0.031918, 0.041495, -0.145494, -0.106186, -0.104338, -0.14595, -0.114178, -0.110339, 0.052905, 0.594601, -0.41696, -0.419781, -0.08003, -0.132979, 0.348771, 0.299412, 0.09816, 0.068455, 0.115159, 0.108021, 0.108116, 0.112616, 0.092614, 0.100124, 0.169569, 0.155144, 0.161593]"
S(C(=Nc1ccccc1)NC#N)Cc1ccc(C([O-])=O)cc1,"[-0.103248, 0.357755, -0.465334, 0.23529, -0.190253, -0.082125, -0.126495, -0.084642, -0.194386, -0.366359, 0.494408, -0.592712, -0.176232, 0.097925, -0.132971, -0.120514, -0.048855, 0.716222, -0.824683, -0.823942, -0.119971, -0.136328, 0.124209, 0.109376, 0.106381, 0.110027, 0.127769, 0.386267, 0.120741, 0.128943, 0.117782, 0.118289, 0.119529, 0.118139]"
Oc1c(O)cc2c(c1)[C@H]1c3c(cccc3)C[NH2+][C@@H]1[C@H](C)C2,"[-0.54381, 0.203953, 0.20109, -0.534232, -0.295239, 0.054171, 0.013199, -0.259969, -0.086618, 0.028191, 0.02104, -0.150141, -0.103749, -0.101017, -0.139535, -0.032495, -0.22433, 0.092925, 0.022011, -0.364323, -0.187724, 0.445729, 0.464103, 0.144553, 0.132562, 0.101834, 0.117329, 0.109093, 0.10814, 0.101585, 0.123869, 0.127647, 0.372494, 0.349426, 0.09254, 0.073875, 0.116434, 0.116306, 0.107864, 0.085798, 0.09542]"
Cc1nc(C#N)c(CC(F)(F)F)c(C(F)(F)F)n1,"[-0.452331, 0.518418, -0.41216, 0.21621, 0.270095, -0.385653, 0.045653, -0.412752, 0.803851, -0.25394, -0.258008, -0.252199, 0.062791, 0.73786, -0.238217, -0.23422, -0.232428, -0.384908, 0.155275, 0.153272, 0.167711, 0.202177, 0.183503]"
CCN1CC(=O)N=C1NCCc1cccc(Cl)c1,"[-0.351394, 0.028781, -0.180124, -0.180777, 0.614672, -0.688388, -0.723565, 0.516487, -0.380218, 0.044282, -0.20606, 0.132552, -0.171864, -0.065237, -0.176996, 0.163126, -0.156506, -0.225599, 0.11347, 0.11347, 0.11347, 0.083722, 0.083722, 0.137631, 0.137631, 0.363641, 0.079925, 0.079925, 0.100176, 0.100176, 0.117147, 0.114789, 0.131614, 0.136318]"
S(c1ccccc1)C[C@@H]1C=C2c3c4c(ccc3)NC[C@H]4C[C@H]2[N@H+](C)C1,"[-0.175924, 0.06955, -0.136394, -0.089112, -0.098368, -0.085301, -0.135774, -0.161854, 0.030016, -0.171853, -0.001868, 0.03363, -0.07485, 0.19757, -0.225931, -0.092396, -0.192883, -0.468097, 0.000385, 0.00055, -0.216301, 0.087396, 0.009515, -0.246907, -0.073341, 0.113042, 0.112886, 0.109084, 0.108597, 0.11887, 0.106025, 0.113357, 0.088138, 0.115089, 0.124638, 0.107297, 0.109147, 0.323828, 0.067233, 0.071607, 0.075357, 0.106884, 0.102085, 0.113518, 0.339732, 0.154029, 0.144795, 0.142637, 0.12198, 0.128684]"
COc1ccc(OC)c(Cn2oc(=O)c(C)c2C(=O)[O-])c1,"[-0.126406, -0.26149, 0.239865, -0.212246, -0.211356, 0.189659, -0.228264, -0.130264, -0.007946, -0.085062, 0.020971, -0.230085, 0.552009, -0.629021, -0.089831, -0.324709, -0.013361, 0.702028, -0.769665, -0.763668, -0.246874, 0.103384, 0.103384, 0.103384, 0.132577, 0.13199, 0.10368, 0.10368, 0.10368, 0.107242, 0.107242, 0.130081, 0.130081, 0.130081, 0.135231]"
CC(O)(c1ccccc1)C(c1ccccc1)n1cccn1,"[-0.44199, 0.331514, -0.627394, 0.000791, -0.127325, -0.09414, -0.111509, -0.09414, -0.127325, -0.030773, 0.044773, -0.133402, -0.089636, -0.105029, -0.089636, -0.133402, 0.171359, -0.058226, -0.255181, 0.008178, -0.451052, 0.131337, 0.131337, 0.131337, 0.447916, 0.105374, 0.105079, 0.105336, 0.105079, 0.105374, 0.089727, 0.106524, 0.105954, 0.105336, 0.105954, 0.106524, 0.143702, 0.152079, 0.12957]"
Cc1cc(=O)n(CC(=O)Nc2ccccc2)c(-n2nc(C)cc2C)n1,"[-0.405974, 0.402634, -0.405319, 0.548477, -0.660129, -0.134216, -0.172803, 0.573606, -0.63832, -0.422375, 0.248237, -0.197677, -0.082286, -0.12932, -0.082286, -0.197677, 0.437635, -0.015941, -0.343848, 0.286751, -0.380478, -0.363137, 0.238617, -0.397997, -0.50572, 0.141675, 0.141675, 0.141675, 0.175567, 0.150128, 0.150128, 0.359154, 0.123727, 0.106389, 0.107029, 0.106389, 0.123727, 0.130173, 0.130173, 0.130173, 0.170481, 0.137094, 0.137094, 0.137094]"
O1c2c(cccc2)CC[C@@H]1C[NH2+]CCCNC(=NC(C)C)NC#N,"[-0.295801, 0.209268, -0.017432, -0.135752, -0.137457, -0.092229, -0.222083, -0.144203, -0.214897, 0.185618, -0.079144, -0.179214, 0.000329, -0.188875, 0.038368, -0.468288, 0.549364, -0.602827, 0.294302, -0.388318, -0.394845, -0.432892, 0.517035, -0.673236, 0.113238, 0.102981, 0.108793, 0.130674, 0.088245, 0.096612, 0.116196, 0.099335, 0.066904, 0.114698, 0.120969, 0.358518, 0.357816, 0.108769, 0.108996, 0.098081, 0.102199, 0.06788, 0.064309, 0.337011, 0.034163, 0.111462, 0.113938, 0.119072, 0.103814, 0.112455, 0.114868, 0.401211]"
O=C(N(O)CC1=Cc2c(ccc(Oc3ccccc3)c2)OC1)NC,"[-0.708847, 0.593989, -0.065633, -0.487285, -0.105839, 0.050202, -0.194502, 0.013687, 0.207993, -0.195283, -0.183789, 0.233192, -0.281157, 0.267783, -0.229079, -0.069788, -0.143032, -0.073916, -0.223399, -0.238574, -0.275066, 0.037097, -0.376163, -0.146596, 0.429376, 0.097562, 0.107079, 0.136561, 0.135878, 0.135013, 0.127344, 0.110745, 0.106768, 0.109047, 0.132856, 0.148298, 0.091291, 0.06338, 0.351963, 0.114425, 0.10219, 0.094229]"
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1ccco1,"[-0.623186, 0.588464, -0.467092, 0.667292, -0.673948, -0.187718, 0.311918, -0.299357, 0.217152, -0.60992, 0.099551, 0.05954, -0.622255, -0.363939, 0.077837, -0.223273, 0.200958, -0.238931, -0.204175, 0.025774, -0.167178, 0.405777, 0.073977, 0.134909, 0.134909, 0.057111, 0.439646, 0.067569, 0.072513, 0.072513, 0.431533, 0.114945, 0.147932, 0.150356, 0.128798]"
COCC(C)NC(=O)CS(=O)(=O)c1c(Cl)cccc1Cl,"[-0.134274, -0.293632, 0.013761, 0.179962, -0.400706, -0.430927, 0.654222, -0.694675, -0.47305, 1.208964, -0.656185, -0.656185, -0.221706, 0.165396, -0.080083, -0.159695, -0.018551, -0.159695, 0.165396, -0.080083, 0.093624, 0.093624, 0.093624, 0.069026, 0.069026, 0.06793, 0.12196, 0.12196, 0.12196, 0.360221, 0.202998, 0.202998, 0.155742, 0.141313, 0.155742]"
COC(=O)C(C[NH3+])Oc1ccccc1Br,"[-0.122351, -0.23534, 0.577489, -0.57018, 0.029404, -0.004373, -0.432123, -0.271066, 0.204165, -0.198926, -0.074544, -0.099241, -0.125153, 0.006762, -0.11041, 0.116491, 0.116491, 0.116491, 0.124052, 0.116941, 0.116941, 0.400825, 0.400825, 0.400825, 0.154971, 0.115645, 0.117097, 0.12829]"
Cc1ccc2c(c1)NC1(C[NH+]2CCO)CC(C)(C)[NH2+]C(C)(C)C1,"[-0.372168, 0.183846, -0.208876, -0.151202, 0.018715, 0.199038, -0.280073, -0.432625, 0.280151, -0.148409, 0.003296, -0.099675, 0.093074, -0.581132, -0.31781, 0.370076, -0.43574, -0.43574, -0.337722, 0.370076, -0.43574, -0.43574, -0.31781, 0.120529, 0.120529, 0.120529, 0.114051, 0.136713, 0.143031, 0.323911, 0.144292, 0.144292, 0.276874, 0.142259, 0.142259, 0.083019, 0.083019, 0.436351, 0.130791, 0.130791, 0.141119, 0.141119, 0.141119, 0.141119, 0.141119, 0.141119, 0.36197, 0.36197, 0.141119, 0.141119, 0.141119, 0.141119, 0.141119, 0.141119, 0.130791, 0.130791]"
COc1c(Br)cc(C(N)=[NH2+])cc1Br,"[-0.123731, -0.265135, 0.176738, 0.027819, -0.067757, -0.141963, -0.014339, 0.553283, -0.624869, -0.623689, -0.141963, 0.027819, -0.067757, 0.105129, 0.105129, 0.105129, 0.159278, 0.413845, 0.413845, 0.411955, 0.411955, 0.159278]"
CCCC(C)([NH3+])c1nc(-c2ccc(C#N)cc2)c[nH]1,"[-0.325173, -0.067403, -0.215278, 0.274518, -0.427537, -0.490069, 0.23841, -0.50134, 0.096905, 0.076293, -0.132249, -0.102037, 0.020316, 0.326087, -0.539491, -0.102037, -0.132249, -0.075155, -0.244705, 0.102782, 0.102782, 0.102782, 0.069209, 0.069209, 0.100206, 0.100206, 0.145177, 0.145177, 0.145177, 0.396888, 0.396888, 0.396888, 0.126461, 0.137577, 0.137577, 0.126461, 0.153422, 0.367323]"
CCCC(O)C1OCC2=C1C(O)C(O)C(O)C2O,"[-0.324992, -0.065183, -0.208586, 0.200472, -0.609517, 0.101774, -0.369968, 0.039441, -0.033778, -0.078034, 0.17285, -0.618552, 0.11682, -0.622928, 0.135557, -0.605436, 0.173523, -0.624653, 0.097525, 0.097525, 0.097525, 0.061463, 0.061463, 0.08442, 0.08442, 0.056123, 0.422707, 0.064458, 0.07745, 0.07745, 0.063612, 0.430133, 0.059565, 0.431661, 0.054491, 0.431661, 0.052875, 0.414664]"
O=c1c2c([nH]c3c(F)c(F)cc(F)c13)CCCC2,"[-0.657424, 0.417893, -0.160462, 0.244522, -0.298274, 0.15749, 0.047647, -0.11193, 0.229892, -0.124716, -0.363462, 0.328699, -0.14293, -0.240896, -0.201116, -0.114422, -0.124536, -0.129567, 0.357132, 0.19943, 0.111112, 0.111112, 0.076504, 0.076504, 0.075309, 0.075309, 0.080591, 0.080591]"
COc1cc(C)c(-c2ncc(F)c(NCCO)n2)c(C)c1,"[-0.126661, -0.248979, 0.27849, -0.312731, 0.167717, -0.365686, -0.191474, 0.418694, -0.511553, 0.030225, 0.096122, -0.128086, 0.320468, -0.333806, -0.034524, 0.097536, -0.637095, -0.536595, 0.167717, -0.365686, -0.312731, 0.105803, 0.105803, 0.105803, 0.131634, 0.121643, 0.121643, 0.121643, 0.136586, 0.344982, 0.086888, 0.086888, 0.061422, 0.061422, 0.439917, 0.121643, 0.121643, 0.121643, 0.131634]"
O=C([O-])C1([NH+]2CCCC2)CC[NH+](Cc2ccccc2)CC1,"[-0.763259, 0.65083, -0.758561, 0.066119, -0.000427, -0.044843, -0.136602, -0.136602, -0.044843, -0.229069, -0.047699, -0.01248, -0.095913, 0.062436, -0.151811, -0.08912, -0.099641, -0.08912, -0.151811, -0.047699, -0.229069, 0.303214, 0.113633, 0.113633, 0.092614, 0.092614, 0.092614, 0.092614, 0.113633, 0.113633, 0.129997, 0.129997, 0.133013, 0.133013, 0.318125, 0.13306, 0.13306, 0.126318, 0.110376, 0.111309, 0.110376, 0.126318, 0.133013, 0.133013, 0.129997, 0.129997]"
Cl[C@H]1C(=O)N(NC(=O)c2c(O)cccc2)[C@@H]1c1c(O)cccc1,"[-0.137922, -0.075162, 0.489194, -0.524535, -0.070841, -0.315515, 0.557818, -0.623274, -0.198632, 0.329034, -0.509371, -0.251367, -0.045754, -0.144348, -0.074917, 0.044902, -0.076592, 0.294685, -0.534765, -0.257245, -0.074206, -0.145704, -0.118764, 0.161705, 0.335017, 0.464183, 0.14796, 0.114822, 0.112358, 0.114246, 0.10574, 0.460144, 0.141187, 0.10509, 0.106904, 0.093926]"
N#Cc1nnn(-c2nccs2)c1-c1cccc(F)c1,"[-0.444542, 0.314887, 0.033924, -0.216834, -0.106415, 0.090331, 0.216585, -0.420491, 0.058471, -0.206759, 0.116222, 0.099991, 0.048835, -0.151254, -0.041344, -0.215833, 0.312579, -0.162777, -0.261992, 0.145649, 0.198681, 0.133504, 0.123686, 0.159211, 0.175684]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](OC)C2)cc(C)c(=O)[nH]1,"[-0.67992, 0.676226, -0.210045, 0.311132, -0.373278, 0.309404, -0.374674, 0.419361, -0.258097, 0.010483, -0.57734, 0.090732, -0.271616, -0.129008, -0.290413, 0.038559, -0.070694, -0.348289, 0.566719, -0.644321, -0.477189, 0.077232, 0.087327, 0.092278, 0.433803, 0.092106, 0.092204, 0.095341, 0.108452, 0.134951, 0.134161, 0.139792, 0.134944, 0.1222, 0.123277, 0.4142]"
N#CCCc1c(C(F)(F)F)nc(-c2ccccc2)[nH]c1=O,"[-0.560031, 0.400611, -0.185044, -0.138835, -0.088365, 0.050982, 0.735088, -0.241761, -0.239874, -0.237082, -0.4516, 0.412284, -0.022873, -0.103317, -0.095631, -0.076689, -0.09445, -0.118206, -0.378743, 0.555139, -0.634752, 0.151668, 0.151668, 0.109602, 0.109602, 0.124475, 0.117596, 0.114302, 0.117596, 0.124475, 0.392167]"
CC(C)Cc1noc(C2(C(=O)[O-])CC[NH2+]CC2)n1,"[-0.3654, 0.142968, -0.3654, -0.249927, 0.378978, -0.356901, -0.086859, 0.393459, -0.077581, 0.690885, -0.795071, -0.785121, -0.185878, -0.002762, -0.205794, -0.002762, -0.185878, -0.50052, 0.105819, 0.105819, 0.105819, 0.046774, 0.105819, 0.105819, 0.105819, 0.120236, 0.120236, 0.114708, 0.114708, 0.103595, 0.103595, 0.382096, 0.382096, 0.103595, 0.103595, 0.114708, 0.114708]"
c1csc(C2([NH+]3CC[NH2+]CC3)CCCCC2)n1,"[0.037252, -0.205271, 0.112498, 0.080514, 0.186725, -0.067813, -0.082118, -0.038616, -0.192846, -0.038616, -0.082118, -0.219484, -0.110242, -0.127158, -0.110242, -0.219484, -0.353199, 0.131076, 0.190306, 0.314916, 0.14559, 0.14559, 0.139131, 0.139131, 0.378692, 0.378692, 0.139131, 0.139131, 0.14559, 0.14559, 0.111123, 0.111123, 0.075824, 0.075824, 0.074931, 0.074931, 0.075824, 0.075824, 0.111123, 0.111123]"
ClC1=C(N(CC)CC)C2([C@@H](Cl)C1=O)OCCO2,"[-0.05737, -0.141779, 0.080206, 0.010053, 0.003507, -0.360627, 0.003507, -0.360627, 0.369306, -0.129799, -0.142492, 0.390393, -0.621476, -0.341231, 0.039281, 0.039281, -0.341231, 0.087759, 0.087759, 0.116704, 0.116704, 0.116704, 0.087759, 0.087759, 0.116704, 0.116704, 0.116704, 0.158381, 0.087865, 0.087865, 0.087865, 0.087865]"
C=CCS(=O)(=O)N1CCC(C(=O)[O-])(n2cc(C)cn2)CC1,"[-0.308857, -0.016714, -0.335607, 1.196146, -0.65629, -0.65629, -0.324552, 0.003769, -0.204528, 0.07727, 0.658198, -0.782861, -0.79528, 0.151052, -0.156178, 0.054571, -0.342164, -0.101326, -0.403276, -0.204528, 0.003769, 0.146013, 0.146013, 0.107118, 0.18112, 0.18112, 0.080407, 0.080407, 0.106786, 0.106786, 0.15184, 0.116097, 0.116097, 0.116097, 0.133386, 0.106786, 0.106786, 0.080407, 0.080407]"
CC1(C2CCCN(C(=O)Nc3cccc(C(F)F)c3)C2)OCCO1,"[-0.467206, 0.476754, -0.12077, -0.144847, -0.141625, -0.020929, -0.24018, 0.636287, -0.679373, -0.463543, 0.267993, -0.200142, -0.074585, -0.154986, -0.022905, 0.42119, -0.23464, -0.23464, -0.236344, -0.027815, -0.384015, 0.042671, 0.042671, -0.384015, 0.13994, 0.13994, 0.13994, 0.086649, 0.076883, 0.076883, 0.086016, 0.086016, 0.086108, 0.086108, 0.355884, 0.120219, 0.113309, 0.109781, 0.057562, 0.146754, 0.070092, 0.070092, 0.074206, 0.074206, 0.074206, 0.074206]"
C=C1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1,"[-0.385471, 0.111413, -0.063521, -0.238208, 0.690697, -0.672498, -0.345398, 0.453126, -0.430965, -0.430965, -0.430965, -0.036943, -0.036943, -0.238208, 0.690697, -0.672498, -0.345398, 0.453126, -0.430965, -0.430965, -0.430965, -0.063521, 0.142902, 0.142902, 0.096476, 0.096476, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.088753, 0.088753, 0.088753, 0.088753, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.125479, 0.096476, 0.096476]"
CCOC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,"[-0.363531, 0.126156, -0.28466, 0.689341, -0.600578, 0.033207, -0.01029, -0.227768, 0.084983, 0.557064, -0.623228, -0.39018, 0.11877, -0.157098, -0.107377, -0.075085, -0.22572, 0.207533, -0.146368, -0.358374, 0.121953, 0.121953, 0.121953, 0.084557, 0.084557, 0.164421, 0.186129, 0.355573, 0.131008, 0.113409, 0.116427, 0.151265]"
CC(C)c1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.35682, 0.096878, -0.35682, -0.032177, -0.184772, 0.180657, -0.32373, 0.168189, -0.273844, -0.273844, -0.011997, -0.417751, 0.340762, -0.562221, 1.361669, -0.567067, -0.685851, -0.685851, 0.107918, 0.107918, 0.107918, 0.072119, 0.107918, 0.107918, 0.107918, 0.142709, 0.07414, 0.12681, 0.12681, 0.12681, 0.12681, 0.115698, 0.366611, 0.219523, 0.219523, 0.219523]"
N#Cc1[nH]c(-c2ccc(F)cc2)nc1C(F)(F)F,"[-0.449322, 0.280522, 0.097768, -0.276102, 0.340372, -0.031328, -0.074259, -0.22789, 0.313381, -0.163793, -0.22789, -0.074259, -0.439362, -0.058671, 0.770981, -0.247294, -0.247294, -0.247294, 0.386912, 0.128663, 0.158748, 0.158748, 0.128663]"
Cc1cc(C)c(C([NH3+])CS(=O)(=O)N(C)C)c(C)c1,"[-0.371588, 0.177836, -0.241297, 0.134381, -0.383342, -0.120102, 0.199202, -0.457811, -0.40226, 1.157497, -0.627868, -0.627868, -0.222099, -0.220553, -0.220553, 0.134381, -0.383342, -0.241297, 0.119881, 0.119881, 0.119881, 0.116638, 0.128789, 0.128789, 0.128789, 0.089396, 0.387235, 0.387235, 0.387235, 0.189105, 0.189105, 0.120287, 0.120287, 0.120287, 0.120287, 0.120287, 0.120287, 0.128789, 0.128789, 0.128789, 0.116638]"
NCc1cc(Cl)nc(I)c1,"[-0.739753, 0.036406, 0.177732, -0.257967, 0.333329, -0.125744, -0.433846, 0.23842, -0.089881, -0.224559, 0.316358, 0.316358, 0.073255, 0.073255, 0.164769, 0.141868]"
Clc1cc2c(n(O)c3n(C)nc(C)c3c2=O)cc1,"[-0.138437, 0.142937, -0.145051, -0.09975, 0.116707, 0.07345, -0.457205, 0.154363, 0.178912, -0.251832, -0.454906, 0.287715, -0.390538, -0.283696, 0.45606, -0.598256, -0.152416, -0.120823, 0.132908, 0.448779, 0.132641, 0.132641, 0.132641, 0.1372, 0.1372, 0.1372, 0.14034, 0.151219]"
O=C(OC)[C@@H]1[C@H](c2cc(O)ccc2)[C@H]2[NH2+][C@@H](C1)CC2,"[-0.60095, 0.615717, -0.250269, -0.125687, -0.157542, -0.080501, 0.092668, -0.285088, 0.347996, -0.57189, -0.261083, -0.048927, -0.187555, 0.147935, -0.252862, 0.163067, -0.205244, -0.181594, -0.189933, 0.12145, 0.107338, 0.108649, 0.146426, 0.088857, 0.135023, 0.463392, 0.140697, 0.106018, 0.101005, 0.09258, 0.364113, 0.374609, 0.091813, 0.095703, 0.104267, 0.101055, 0.094872, 0.098169, 0.095703]"
N#Cc1cnn2ccn(CCC[NH+]3CCOCC3)c12,"[-0.576558, 0.360189, -0.187014, 0.014765, -0.402374, 0.1655, -0.143593, -0.111486, -4.2e-05, -0.038581, -0.184334, -0.056113, 0.001443, -0.094232, 0.043383, -0.353459, 0.043383, -0.094232, 0.154754, 0.159147, 0.182121, 0.184194, 0.118753, 0.118753, 0.110703, 0.110703, 0.124528, 0.124528, 0.322057, 0.141925, 0.141925, 0.083853, 0.083853, 0.083853, 0.083853, 0.141925, 0.141925]"
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(N)=O)nc2c1=O,"[-0.327318, -0.050704, -0.026001, -0.104336, 0.152962, -0.127833, -0.31967, 0.28427, -0.406413, -0.230738, 0.253089, -0.405394, -0.1611, 0.105522, -0.102022, 0.039956, 0.614877, -0.682699, -0.720297, -0.487237, 0.133453, 0.442618, -0.628562, 0.140796, 0.140796, 0.108142, 0.104868, 0.104868, 0.162683, 0.135887, 0.135887, 0.135887, 0.138866, 0.138866, 0.138866, 0.183987, 0.189678, 0.396751, 0.396751]"
C=CC[C@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1cc(=O)[nH]o1,"[-0.358089, -0.018862, -0.198546, 0.136781, -0.170386, -0.09246, -0.175428, 0.109678, 0.043026, -0.136181, -0.09497, -0.107527, -0.09497, -0.136181, -0.233234, 0.547029, -0.641136, -0.251408, -0.194566, 0.327327, -0.444423, 0.566885, -0.686435, -0.296088, -0.119038, 0.1371, 0.1371, 0.0955, 0.090973, 0.090973, 0.062528, 0.099668, 0.099668, 0.104541, 0.11954, 0.078562, 0.102482, 0.105585, 0.104978, 0.105585, 0.102482, 0.121496, 0.121496, 0.12645, 0.12645, 0.209699, 0.376345]"
CN(CC[NH+](C)CCO)c1cc(Br)cc2nonc12,"[-0.229691, -0.034357, -0.080529, -0.075924, 0.046364, -0.251947, -0.101643, 0.100736, -0.596363, 0.177985, -0.312161, 0.167587, -0.105118, -0.282103, 0.188966, -0.304297, 0.086525, -0.206309, 0.069134, 0.119012, 0.119012, 0.119012, 0.119759, 0.119759, 0.12946, 0.12946, 0.285247, 0.151021, 0.151021, 0.151021, 0.131861, 0.131861, 0.077212, 0.077212, 0.429854, 0.14336, 0.158003]"
CC(C)(C)n1ccnc1SC1CCN(CC(F)(F)F)C1=O,"[-0.415023, 0.362161, -0.415023, -0.415023, -0.059046, -0.09655, -0.026491, -0.532809, 0.220274, -0.097266, -0.100722, -0.163165, -0.023313, -0.117688, -0.249382, 0.773038, -0.258291, -0.258291, -0.258291, 0.500832, -0.610652, 0.122515, 0.122515, 0.122515, 0.122515, 0.122515, 0.122515, 0.122515, 0.122515, 0.122515, 0.153037, 0.128118, 0.144662, 0.100088, 0.100088, 0.08622, 0.08622, 0.169829, 0.169829]"
O=C(c1c(Br)sc2c1CCCC2)N1CCOCC1,"[-0.661871, 0.514316, -0.15857, -0.032481, -0.033448, 0.041246, 0.00292, 0.022516, -0.149602, -0.121048, -0.11666, -0.150715, -0.146307, -0.069275, 0.042937, -0.344718, 0.042937, -0.069275, 0.089209, 0.089209, 0.076522, 0.076522, 0.077762, 0.077762, 0.094432, 0.094432, 0.10161, 0.10161, 0.076202, 0.076202, 0.076202, 0.076202, 0.10161, 0.10161]"
Cn1ncc2c(=O)sc(NC(=O)c3ccccc3)nc12,"[-0.250112, 0.166584, -0.372998, 0.04173, -0.240686, 0.429343, -0.520193, -0.075258, 0.40377, -0.404458, 0.574579, -0.561837, -0.065894, -0.102615, -0.091363, -0.080758, -0.08996, -0.109227, -0.463921, 0.276581, 0.13559, 0.13559, 0.13559, 0.15322, 0.372715, 0.126958, 0.117266, 0.115541, 0.117266, 0.126958]"
Cc1nnsc1S(=O)(=O)Cc1ccc(Cl)cc1,"[-0.406337, 0.285005, -0.169743, -0.168907, 0.269747, -0.296729, 1.164849, -0.628197, -0.628197, -0.3801, 0.09489, -0.12154, -0.156503, 0.159025, -0.14726, -0.156503, -0.12154, 0.152516, 0.152516, 0.152516, 0.201114, 0.201114, 0.132528, 0.141605, 0.141605, 0.132528]"
S1C2=[NH+]C(C)=C(C(=O)OCC)C(c3cc(F)ccc3)N2C(=O)C1C,"[0.062768, 0.337202, -0.302902, 0.32577, -0.424194, -0.246307, 0.61304, -0.591036, -0.265937, 0.120528, -0.364002, 0.104057, 0.062581, -0.276214, 0.315869, -0.168431, -0.231245, -0.048147, -0.165123, -0.19861, 0.548079, -0.450332, -0.067296, -0.345434, 0.403049, 0.158176, 0.154098, 0.158678, 0.073999, 0.071635, 0.122596, 0.118823, 0.117947, 0.123904, 0.1502, 0.151952, 0.118428, 0.122584, 0.198131, 0.140195, 0.142257, 0.128666]"
Cc1nc(N)nc(N)c1C=CC1(c2ccc(C(F)(F)F)cc2)CC1,"[-0.399058, 0.349781, -0.675986, 0.626516, -0.728086, -0.685883, 0.473835, -0.653964, -0.20674, -0.109196, -0.1442, 0.112558, 0.074118, -0.133596, -0.086375, -0.148193, 0.766292, -0.260458, -0.260458, -0.260458, -0.086375, -0.133596, -0.246822, -0.246822, 0.132007, 0.132007, 0.132007, 0.380425, 0.380425, 0.362955, 0.362955, 0.101726, 0.103694, 0.125482, 0.1234, 0.1234, 0.125482, 0.119299, 0.119299, 0.119299, 0.119299]"
Ic1c2c(c(OC)cc1)C[NH2+]C(C)(C)C2,"[-0.105989, -0.026476, 0.061836, -0.083399, 0.220723, -0.209255, -0.134495, -0.227788, -0.094923, -0.012696, -0.260546, 0.35205, -0.422546, -0.426933, -0.254257, 0.116068, 0.105728, 0.106727, 0.141433, 0.125719, 0.120939, 0.114801, 0.369762, 0.378948, 0.139218, 0.132443, 0.132319, 0.128845, 0.139647, 0.143074, 0.113013, 0.116012]"
COC(OC)C(=O)NCc1ccc(Br)cc1,"[-0.127486, -0.303837, 0.21258, -0.303837, -0.127486, 0.504809, -0.673329, -0.387881, -0.021778, 0.069869, -0.119095, -0.143189, 0.113381, -0.151691, -0.143189, -0.119095, 0.1002, 0.1002, 0.1002, 0.07889, 0.1002, 0.1002, 0.1002, 0.359408, 0.084879, 0.084879, 0.12408, 0.131917, 0.131917, 0.12408]"
O=C([O-])CC1(CC(=O)[O-])C2CC3CC(C2)CC1C3,"[-0.842998, 0.749927, -0.847904, -0.344558, 0.149321, -0.344558, 0.749927, -0.842998, -0.847904, -0.015776, -0.184635, 0.040913, -0.187207, 0.040913, -0.184635, -0.184635, -0.015776, -0.184635, 0.10493, 0.10493, 0.10493, 0.10493, 0.050783, 0.070093, 0.070093, 0.041744, 0.065848, 0.065848, 0.041744, 0.070093, 0.070093, 0.070093, 0.070093, 0.050783, 0.070093, 0.070093]"
S=C1N(NC(=O)c2ccccc2)[C@@H](CC(=O)NCC)C(=O)N1CC,"[-0.484169, 0.298574, -0.039295, -0.323737, 0.538438, -0.612073, -0.052827, -0.106914, -0.089301, -0.084743, -0.089301, -0.106914, -0.008076, -0.311222, 0.601049, -0.712025, -0.409817, 0.08259, -0.354566, 0.511205, -0.510504, -0.15119, 0.048126, -0.355649, 0.354285, 0.118442, 0.115207, 0.114124, 0.115207, 0.118442, 0.124951, 0.152983, 0.152983, 0.345035, 0.065395, 0.065395, 0.115822, 0.115822, 0.115822, 0.08786, 0.08786, 0.118903, 0.118903, 0.118903]"
CC1=NC2=NC(N3CC[NH+](C)CC3)=NC(C3CC=CCC3)N2C(=O)C1,"[-0.438813, 0.496071, -0.553711, 0.547827, -0.592146, 0.505338, -0.190983, -0.045316, -0.061817, 0.037627, -0.24725, -0.061817, -0.045316, -0.614067, 0.257947, -0.041039, -0.135139, -0.130442, -0.13349, -0.110959, -0.15022, -0.283405, 0.609314, -0.59043, -0.411077, 0.157029, 0.157029, 0.157029, 0.093984, 0.093984, 0.130688, 0.130688, 0.348641, 0.143226, 0.143226, 0.143226, 0.130688, 0.130688, 0.093984, 0.093984, 0.06357, 0.077629, 0.084498, 0.084498, 0.09459, 0.092431, 0.08134, 0.08134, 0.077339, 0.077339, 0.210324, 0.210324]"
CC1CN(S(=O)(=O)NC(C)C(C)(C)c2ccccc2)CC(C)O1,"[-0.40247, 0.240206, -0.088235, -0.304531, 1.260491, -0.633888, -0.633888, -0.5805, 0.183617, -0.386648, 0.130627, -0.387326, -0.387326, 0.056278, -0.146951, -0.098106, -0.117569, -0.098106, -0.146951, -0.088235, 0.240206, -0.40247, -0.391349, 0.124008, 0.124008, 0.124008, 0.039254, 0.098388, 0.098388, 0.33576, 0.058748, 0.117033, 0.117033, 0.117033, 0.115347, 0.115347, 0.115347, 0.115347, 0.115347, 0.115347, 0.108136, 0.10373, 0.105601, 0.10373, 0.108136, 0.098388, 0.098388, 0.039254, 0.124008, 0.124008, 0.124008]"
CCC(C)C(=O)C(C#N)c1ccc(F)cc1Cl,"[-0.32374, -0.086563, -0.054685, -0.346477, 0.465482, -0.511268, -0.184648, 0.356277, -0.522556, -0.010851, -0.0873, -0.230213, 0.326236, -0.157397, -0.289642, 0.125292, -0.060931, 0.105149, 0.105149, 0.105149, 0.08158, 0.08158, 0.079761, 0.110613, 0.110613, 0.110613, 0.20951, 0.1513, 0.158426, 0.18354]"
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccsc2S1(=O)=O,"[-0.205926, -0.198227, -0.092079, 0.573561, -0.60997, -0.427151, 0.407498, -0.240322, -0.015872, -0.17291, 0.101577, -0.450158, 0.188276, -0.486479, 0.028132, -0.146375, -0.142886, 0.204272, -0.276983, 1.175053, -0.627301, -0.627301, 0.128489, 0.128489, 0.128489, 0.342853, 0.155149, 0.118938, 0.126032, 0.095156, 0.445531, 0.172724, 0.199722]"
N#CCC(=O)c1c(F)ccc(Br)c1F,"[-0.542541, 0.412655, -0.346703, 0.54608, -0.493832, -0.269039, 0.316409, -0.140138, -0.227113, -0.05005, -0.03644, -0.083255, 0.266463, -0.123395, 0.22135, 0.22135, 0.173826, 0.154374]"
c1ccc(Sc2nnc(-c3ncccn3)s2)cc1,"[-0.08172, -0.0864, -0.127282, 0.055705, -0.012868, 0.114475, -0.255083, -0.240284, 0.072907, 0.362483, -0.422023, 0.168745, -0.178338, 0.168745, -0.422023, 0.105901, -0.127282, -0.0864, 0.11475, 0.119048, 0.125269, 0.116268, 0.15482, 0.116268, 0.125269, 0.119048]"
COc1cc(OC)nc(-n2nc(O)n(-c3ccccc3Cl)c2=O)n1,"[-0.131876, -0.216248, 0.497819, -0.439696, 0.497819, -0.216248, -0.131876, -0.57555, 0.539264, -0.140164, -0.517786, 0.559513, -0.487249, -0.272518, 0.137999, -0.145329, -0.087751, -0.063488, -0.147817, 0.079076, -0.095629, 0.600295, -0.605035, -0.57555, 0.117559, 0.117559, 0.117559, 0.190152, 0.117559, 0.117559, 0.117559, 0.506301, 0.146594, 0.123643, 0.122334, 0.143645]"
Cc1ncc(C=Cc2nc(CC(=O)NCc3ccccc3)no2)s1,"[-0.406893, 0.297775, -0.45216, 0.028029, -0.018884, -0.038662, -0.238988, 0.436741, -0.555501, 0.404385, -0.355294, 0.623693, -0.712306, -0.401403, -0.015588, 0.075151, -0.149695, -0.094331, -0.106738, -0.094331, -0.149695, -0.350633, -0.08221, 0.028839, 0.153362, 0.153362, 0.153362, 0.142326, 0.145841, 0.16462, 0.177477, 0.177477, 0.343511, 0.08329, 0.08329, 0.113516, 0.107843, 0.108065, 0.107843, 0.113516]"
CCCn1c(=O)n(C[NH+]2CCCC(NC(C)=O)C2)c2ccccc12,"[-0.322679, -0.10103, -0.009556, -0.177467, 0.57171, -0.643874, -0.193965, 0.055645, -0.032806, -0.042832, -0.145793, -0.197238, 0.145456, -0.441904, 0.667804, -0.493103, -0.748232, -0.116786, 0.091401, -0.181684, -0.103951, -0.107321, -0.172402, 0.092903, 0.103854, 0.107038, 0.103321, 0.079067, 0.073958, 0.092376, 0.08719, 0.146576, 0.153948, 0.325038, 0.127555, 0.10385, 0.104392, 0.097742, 0.099213, 0.09172, 0.09088, 0.354613, 0.165522, 0.168051, 0.153556, 0.130939, 0.150212, 0.14298, 0.108663, 0.112525, 0.132924]"
s1c(CC(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(C#N)CS[C@H]23)ccc1,"[0.028027, 0.053855, -0.311015, 0.620872, -0.654046, -0.422964, 0.022785, 0.509449, -0.480047, -0.16422, 0.063942, 0.67408, -0.766359, -0.7709, -0.070292, 0.336607, -0.548855, -0.166076, -0.122491, 0.032739, -0.194817, -0.123413, -0.197066, 0.163637, 0.152356, 0.35239, 0.130108, 0.132501, 0.16192, 0.126661, 0.138005, 0.130664, 0.161965]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@]4(CC(=O)O[C@](CO)(C4)CC3)CC2)CCC1,"[-0.829745, 0.683512, -0.823233, 0.035079, -0.370703, -0.044213, 0.137511, -0.386698, -0.082722, 0.151436, -0.357595, 0.687472, -0.68711, -0.348173, 0.283393, 0.042408, -0.618095, -0.295189, -0.215421, -0.144488, -0.180473, -0.150903, -0.179893, -0.112979, -0.169684, 0.108632, 0.107913, 0.106648, 0.056874, 0.112147, 0.116161, 0.107567, 0.060716, 0.158449, 0.138143, 0.066845, 0.071686, 0.449389, 0.112754, 0.110183, 0.103043, 0.091577, 0.076446, 0.090647, 0.077842, 0.080443, 0.080722, 0.075795, 0.069824, 0.073855, 0.068623, 0.060983, 0.070795, 0.071805]"
O=C([O-])c1cc2c(F)c(Br)ccc2oc1=O,"[-0.797294, 0.731806, -0.798083, -0.217887, -0.007397, -0.123831, 0.235063, -0.124864, -0.034764, -0.089263, -0.068566, -0.202697, 0.273069, -0.24321, 0.610292, -0.613525, 0.163863, 0.149245, 0.158042]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCC(OC)(OC)C2)cc1,"[-0.145428, 0.305666, -0.435481, 0.087758, 0.033533, -0.074701, -0.211638, 0.453424, -0.357699, 0.75573, -0.476176, -0.457591, -0.473664, -0.093324, 0.391779, -0.323883, -0.127302, -0.323883, -0.127302, -0.153891, -0.065035, -0.188982, 0.112985, 0.096702, 0.096702, 0.37751, 0.106767, 0.106767, 0.099535, 0.099535, 0.099535, 0.099535, 0.099535, 0.099535, 0.108274, 0.108274, 0.141025, 0.155873]"
O=C(OC)[C@H]1C(O)=C(/C=N/C2CCCCC2)C(=O)CC1(C)C,"[-0.546632, 0.620051, -0.205049, -0.140817, -0.296769, 0.380299, -0.485072, -0.291931, 0.179559, -0.439437, 0.155073, -0.174465, -0.119553, -0.128362, -0.119553, -0.174465, 0.499251, -0.619064, -0.321776, 0.258376, -0.401225, -0.401225, 0.119149, 0.119149, 0.119149, 0.183757, 0.426503, 0.083509, 0.047626, 0.075651, 0.075651, 0.068722, 0.068722, 0.067765, 0.067765, 0.068722, 0.068722, 0.075651, 0.075651, 0.128963, 0.128963, 0.117167, 0.117167, 0.117167, 0.117167, 0.117167, 0.117167]"
Cc1ccccc1NC(=O)C(C)n1ncc(-c2ccccc2)nc1=O,"[-0.374033, 0.073047, -0.157085, -0.114195, -0.097889, -0.193224, 0.171386, -0.401231, 0.541409, -0.604354, 0.016416, -0.380388, 0.0158, -0.135753, -0.069413, 0.302792, 0.009194, -0.117677, -0.090648, -0.076437, -0.090648, -0.117677, -0.509466, 0.620321, -0.663412, 0.125888, 0.125888, 0.125888, 0.111255, 0.106898, 0.109827, 0.125437, 0.334262, 0.130268, 0.135525, 0.135525, 0.135525, 0.153949, 0.121759, 0.116073, 0.111368, 0.116073, 0.121759]"
FC(F)(F)c1cc(CNC=C2C(=O)NN=C2)ccc1,"[-0.25107, 0.76393, -0.260286, -0.260606, -0.131904, -0.143143, 0.084506, -0.038049, -0.219298, 0.152402, -0.241031, 0.510878, -0.745327, -0.253002, -0.369263, -0.002124, -0.123391, -0.079428, -0.093291, 0.140252, 0.108855, 0.10485, 0.348053, 0.12876, 0.367822, 0.122711, 0.127366, 0.122089, 0.12874]"
CC(C)(C)OC(=O)n1nc(Br)c2cc(F)ccc12,"[-0.436539, 0.459731, -0.436539, -0.436539, -0.329424, 0.705333, -0.60778, -0.029215, -0.342603, 0.165525, -0.034751, -0.024853, -0.235042, 0.293831, -0.163226, -0.195363, -0.129879, 0.128107, 0.132134, 0.132134, 0.132134, 0.132134, 0.132134, 0.132134, 0.132134, 0.132134, 0.132134, 0.165105, 0.161162, 0.133758]"
COc1cc2c(c(OC(C)C)c1COC(C)C)CNC2=O,"[-0.132866, -0.208769, 0.233786, -0.251876, -0.054902, -0.080163, 0.188732, -0.304112, 0.295218, -0.406564, -0.406564, -0.141864, 0.060354, -0.364352, 0.29207, -0.407577, -0.407577, -0.007752, -0.394218, 0.552891, -0.712409, 0.108862, 0.108862, 0.108862, 0.130892, 0.044535, 0.121181, 0.121181, 0.121181, 0.121181, 0.121181, 0.121181, 0.056273, 0.056273, 0.027721, 0.118013, 0.118013, 0.118013, 0.118013, 0.118013, 0.118013, 0.101917, 0.101917, 0.377235]"
O=C1CCC(n2nc3ccccc3n2)N1Cc1ccccc1,"[-0.653009, 0.563294, -0.269123, -0.171242, 0.159008, 0.257639, -0.376335, 0.134395, -0.152939, -0.088246, -0.088246, -0.152939, 0.134395, -0.376335, -0.207166, -0.048653, 0.06994, -0.148139, -0.092743, -0.10302, -0.092743, -0.148139, 0.137885, 0.137885, 0.118072, 0.118072, 0.098048, 0.131045, 0.116593, 0.116593, 0.131045, 0.097059, 0.097059, 0.112337, 0.109041, 0.108233, 0.109041, 0.112337]"
COC(=O)CCCN1C(CO)=NC2CCCN=C12,"[-0.129524, -0.272555, 0.667894, -0.616057, -0.289308, -0.136294, -0.019312, -0.167828, 0.329267, 0.041646, -0.590608, -0.58686, 0.09777, -0.148804, -0.141933, 0.035144, -0.559612, 0.324396, 0.112396, 0.112396, 0.112396, 0.138474, 0.138474, 0.088733, 0.088733, 0.091005, 0.091005, 0.09349, 0.09349, 0.436336, 0.100616, 0.086169, 0.086169, 0.079578, 0.079578, 0.06677, 0.06677]"
O=C([O-])c1c(O)ccc2c1C(Cc1cccs1)[NH2+]CC2,"[-0.817622, 0.717248, -0.78538, -0.224129, 0.310797, -0.555556, -0.242988, -0.121674, 0.032476, -0.018997, 0.135225, -0.236294, 0.027086, -0.186611, -0.117513, -0.198444, 0.049905, -0.225839, 0.001667, -0.184305, 0.468069, 0.145901, 0.112767, 0.091706, 0.121706, 0.123794, 0.140514, 0.129718, 0.162225, 0.336157, 0.376278, 0.11458, 0.104404, 0.09983, 0.113297]"
C[NH2+]Cc1c(C)nn(C)c1N(C)C(C)CC(C)C,"[-0.203416, -0.1398, -0.01053, -0.221889, 0.226497, -0.391423, -0.505043, 0.157881, -0.248642, 0.163502, -0.202438, -0.221876, 0.175251, -0.388786, -0.228575, 0.133051, -0.363511, -0.363511, 0.131908, 0.131908, 0.131908, 0.355067, 0.355067, 0.1144, 0.1144, 0.136949, 0.136949, 0.136949, 0.125883, 0.125883, 0.125883, 0.105903, 0.105903, 0.105903, 0.036071, 0.116711, 0.116711, 0.116711, 0.081772, 0.081772, 0.038694, 0.100659, 0.100659, 0.100659, 0.100659, 0.100659, 0.100659]"
Cc1cc(C([NH+]2CC[NH2+]CC2)C(C)(C)C)c(C)n1C(C)C,"[-0.387026, 0.185286, -0.353643, -0.113142, 0.025846, -0.032997, -0.084121, -0.042945, -0.191594, -0.039456, -0.093898, 0.23169, -0.401299, -0.405744, -0.377378, 0.127814, -0.389106, -0.098024, 0.230422, -0.392036, -0.396816, 0.123618, 0.123618, 0.123618, 0.14571, 0.105576, 0.298041, 0.143371, 0.143371, 0.138854, 0.138854, 0.375404, 0.375404, 0.138854, 0.138854, 0.143371, 0.143371, 0.116686, 0.116686, 0.116686, 0.116686, 0.116686, 0.116686, 0.116686, 0.116686, 0.116686, 0.128374, 0.128374, 0.128374, 0.055749, 0.117872, 0.117872, 0.117872, 0.117872, 0.117872, 0.117872]"
COC1(C)CN(S(=O)(=O)c2cc(C)sc2C)C1,"[-0.124812, -0.336827, 0.333437, -0.434969, -0.109729, -0.335659, 1.177817, -0.648463, -0.648463, -0.210409, -0.203078, 0.111045, -0.363457, 0.047597, 0.136254, -0.37748, -0.109729, 0.098633, 0.098633, 0.098633, 0.133859, 0.133859, 0.133859, 0.10425, 0.10425, 0.147287, 0.135378, 0.135378, 0.135378, 0.14301, 0.14301, 0.14301, 0.10425, 0.10425]"
C[NH+]1CCc2c(c(Nc3ccccc3)nn2CCC#N)C1,"[-0.247795, 0.030599, -0.023193, -0.198215, 0.088938, -0.204547, 0.286924, -0.389318, 0.243681, -0.217419, -0.083795, -0.14704, -0.083795, -0.217419, -0.459851, 0.105225, -0.041625, -0.212685, 0.400143, -0.559354, -0.027444, 0.144191, 0.144191, 0.144191, 0.342855, 0.120624, 0.120624, 0.125373, 0.125373, 0.333548, 0.115118, 0.106416, 0.103665, 0.106416, 0.115118, 0.114947, 0.114947, 0.161927, 0.161927, 0.128268, 0.128268]"
Cc1nc(NCc2ccccc2)cc(C2CCN2c2cnccn2)n1,"[-0.441503, 0.500625, -0.58042, 0.448348, -0.366291, -0.006512, 0.070756, -0.144449, -0.098269, -0.105829, -0.098269, -0.144449, -0.364627, 0.264285, 0.063222, -0.191626, -0.01262, -0.213205, 0.302376, -0.019688, -0.339749, -0.005584, 0.070563, -0.42671, -0.531215, 0.140695, 0.140695, 0.140695, 0.335022, 0.06785, 0.06785, 0.112692, 0.107948, 0.105485, 0.107948, 0.112692, 0.162065, 0.088626, 0.104979, 0.104979, 0.081194, 0.081194, 0.099217, 0.102807, 0.106207]"
CCCc1nnc2sc(CC3CCCC[NH+]3C)nn12,"[-0.326512, -0.058681, -0.210765, 0.290817, -0.377341, -0.379201, 0.19055, 0.0737, 0.212506, -0.273107, 0.135583, -0.197291, -0.117742, -0.159393, -0.038624, 0.037652, -0.260517, -0.252507, 0.058333, 0.103743, 0.103743, 0.103743, 0.071933, 0.071933, 0.119139, 0.119139, 0.159506, 0.159506, 0.097952, 0.097704, 0.097704, 0.07765, 0.07765, 0.095046, 0.095046, 0.110647, 0.110647, 0.338606, 0.147167, 0.147167, 0.147167]"
Cc1nc(C)n(-c2cc(CCC(=O)[O-])ccc2F)c1C,"[-0.370141, 0.155935, -0.654676, 0.357907, -0.423394, -0.106991, 0.057579, -0.199177, 0.102913, -0.145617, -0.277701, 0.750842, -0.821886, -0.875914, -0.117066, -0.215191, 0.214473, -0.145199, 0.084187, -0.374168, 0.121965, 0.121965, 0.121965, 0.143536, 0.143536, 0.143536, 0.145286, 0.085349, 0.085349, 0.111913, 0.111913, 0.126683, 0.151835, 0.129485, 0.129485, 0.129485]"
CC(C)C1Oc2ccc(N)nc2N(C2CC[NH2+]CC2)C1=O,"[-0.356322, 0.084139, -0.367781, 0.048897, -0.253115, 0.074176, -0.116464, -0.271995, 0.449981, -0.726837, -0.511666, 0.238663, -0.184909, 0.138074, -0.222842, 0.001386, -0.20211, 0.004417, -0.222563, 0.470862, -0.533814, 0.105586, 0.105586, 0.105586, 0.058776, 0.105586, 0.105586, 0.105586, 0.085401, 0.143642, 0.139357, 0.364357, 0.364357, 0.062207, 0.108371, 0.108371, 0.106247, 0.106247, 0.374868, 0.374868, 0.106247, 0.106247, 0.108371, 0.108371]"
CC(O)CN(CCc1ccccc1)S(=O)(=O)[O-],"[-0.396138, 0.295115, -0.656919, -0.102234, -0.326874, -0.006021, -0.207541, 0.111679, -0.16053, -0.099597, -0.11806, -0.099597, -0.16053, 1.356558, -0.766888, -0.766888, -0.76426, 0.117107, 0.117107, 0.117107, 0.030767, 0.433939, 0.085162, 0.085162, 0.079967, 0.079967, 0.091501, 0.091501, 0.11158, 0.10503, 0.106212, 0.10503, 0.11158]"
COCCC1(C(=O)Nc2nc3cc(F)ccc3n2C)CCC1,"[-0.136875, -0.313881, 0.07801, -0.209286, 0.027168, 0.578284, -0.599672, -0.44334, 0.477592, -0.621102, 0.185125, -0.309971, 0.286923, -0.173515, -0.24215, -0.150411, 0.065314, -0.08144, -0.220238, -0.177786, -0.125739, -0.177786, 0.094154, 0.094154, 0.094154, 0.057761, 0.057761, 0.096151, 0.096151, 0.332652, 0.162214, 0.145539, 0.133849, 0.134296, 0.134296, 0.134296, 0.088688, 0.088688, 0.081296, 0.081296, 0.088688, 0.088688]"
O=C1N(CCC[N+](C)(C)C)CC(c2ccccc2)(c2ccccc2)N1,"[-0.711313, 0.650573, -0.193806, -0.004586, -0.184741, -0.070827, 0.25906, -0.27115, -0.277637, -0.281537, -0.091735, 0.195039, 0.024861, -0.142191, -0.091183, -0.110991, -0.092452, -0.144078, 0.029825, -0.147592, -0.088823, -0.109916, -0.092223, -0.141123, -0.525641, 0.103316, 0.076931, 0.098161, 0.086746, 0.12148, 0.118769, 0.14779, 0.151756, 0.153323, 0.153797, 0.152118, 0.150636, 0.152068, 0.151711, 0.149908, 0.098117, 0.092371, 0.107951, 0.105732, 0.106471, 0.106181, 0.114933, 0.112919, 0.106913, 0.106896, 0.10829, 0.120906, 0.358001]"
CC(=O)Oc1c(-c2ccccc2)noc1-c1ccccc1,"[-0.515072, 0.714901, -0.57955, -0.255645, 0.052753, 0.100118, 0.049495, -0.122906, -0.090343, -0.090688, -0.090343, -0.122906, -0.313794, -0.046492, 0.103883, 0.031453, -0.120065, -0.089619, -0.089035, -0.089619, -0.120065, 0.178514, 0.178514, 0.178514, 0.115308, 0.114929, 0.112507, 0.114929, 0.115308, 0.116105, 0.11515, 0.112507, 0.11515, 0.116105]"
[O-][N+](=O)O[C@@H](OC(=O)c1c(OC(=O)C)cccc1)CC,"[-0.384458, 0.728784, -0.361581, -0.2508, 0.341643, -0.3179, 0.610512, -0.534428, -0.175038, 0.270126, -0.319223, 0.740592, -0.612962, -0.512726, -0.202028, -0.037451, -0.104835, -0.060022, -0.163721, -0.31634, 0.08659, 0.173647, 0.173647, 0.173647, 0.154081, 0.119768, 0.119284, 0.122876, 0.107646, 0.107646, 0.107674, 0.107674, 0.107674]"
COC(=O)C1=C(O)C(C)(C)[NH+](Cc2ccccc2)C1,"[-0.131801, -0.259139, 0.623237, -0.628917, -0.279328, 0.284461, -0.450482, 0.236117, -0.431036, -0.431036, -0.049554, -0.086681, 0.066571, -0.152247, -0.089819, -0.096668, -0.089819, -0.152247, -0.040271, 0.112779, 0.112779, 0.112779, 0.469151, 0.149599, 0.149599, 0.149599, 0.149599, 0.149599, 0.149599, 0.323037, 0.137832, 0.137832, 0.128738, 0.11072, 0.109837, 0.11072, 0.128738, 0.13306, 0.13306]"
CCn1nccc1CN(C)C(=O)Cn1cc2c(n1)c(C)nn2C(C)C,"[-0.352332, -0.001735, 0.13769, -0.453948, 0.006564, -0.287356, 0.108294, -0.088167, -0.120368, -0.233951, 0.518707, -0.629843, -0.208425, 0.232401, -0.168348, 0.009566, 0.028206, -0.437429, 0.216169, -0.381237, -0.412439, 0.020871, 0.211233, -0.388777, -0.389557, 0.11858, 0.11858, 0.11858, 0.093324, 0.093324, 0.130059, 0.148609, 0.11282, 0.11282, 0.12333, 0.12333, 0.12333, 0.156056, 0.156056, 0.176221, 0.133603, 0.133603, 0.133603, 0.062329, 0.116009, 0.116009, 0.116009, 0.116009, 0.116009, 0.116009]"
COc1ccc(-c2nc(=O)cc(C(F)(F)F)o2)cc1,"[-0.132498, -0.214643, 0.301133, -0.22584, -0.049059, -0.091064, 0.479666, -0.571036, 0.651772, -0.633817, -0.310825, 0.12845, 0.719672, -0.227661, -0.227661, -0.227661, -0.183064, -0.049059, -0.22584, 0.11209, 0.11209, 0.11209, 0.146691, 0.120226, 0.218928, 0.120226, 0.146691]"
Cc1ccc(C)c(SCCCS(N)(=O)=O)c1,"[-0.372144, 0.155509, -0.153379, -0.154191, 0.120811, -0.37777, 0.015287, -0.180756, -0.126791, -0.085795, -0.338469, 1.338152, -0.852949, -0.696395, -0.696395, -0.199074, 0.11892, 0.11892, 0.11892, 0.110195, 0.111186, 0.117875, 0.117875, 0.117875, 0.10733, 0.10733, 0.089272, 0.089272, 0.169465, 0.169465, 0.412909, 0.412909, 0.114628]"
COc1cc(C)sc1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1,"[-0.136814, -0.182538, 0.310533, -0.32839, 0.180622, -0.373875, 0.034415, -0.283166, 0.466854, -0.547661, -0.21146, 0.353838, -0.513622, 0.274844, -0.164146, -0.019575, -0.183223, 0.774449, -0.259848, -0.250292, -0.256766, 0.11461, -0.39189, 0.117369, 0.116135, 0.120267, 0.175487, 0.148398, 0.144144, 0.143481, 0.198273, 0.16168, 0.14997, 0.117899]"
CCc1[nH+]c2ccccc2n1NC(=O)NCC(F)(F)F,"[-0.313439, -0.190158, 0.342029, -0.283843, 0.148961, -0.163075, -0.092801, -0.082935, -0.154186, 0.059608, 0.063104, -0.379456, 0.674232, -0.664274, -0.411341, -0.18699, 0.760832, -0.257903, -0.257903, -0.257903, 0.119621, 0.119621, 0.119621, 0.148011, 0.148011, 0.394923, 0.15439, 0.121552, 0.124497, 0.140618, 0.369679, 0.370807, 0.158044, 0.158044]"
O=C1CCc2onc(-c3ccc(Br)cc3)c21,"[-0.573351, 0.518056, -0.254961, -0.202875, 0.300686, -0.051018, -0.313343, 0.201659, 0.02767, -0.089317, -0.137779, 0.124653, -0.13505, -0.137779, -0.089317, -0.265035, 0.137237, 0.137237, 0.139037, 0.139037, 0.121884, 0.140394, 0.140394, 0.121884]"
SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C,"[-0.301932, -0.091469, -0.12692, -0.122058, -0.127974, -0.175301, 0.044751, -0.499153, 0.735557, -0.620721, -0.381081, 0.457694, -0.437137, -0.427957, -0.437699, 0.52927, -0.569873, -0.465341, 0.413637, -0.418822, -0.419419, -0.420909, 0.151253, 0.097013, 0.110923, 0.071759, 0.077079, 0.068797, 0.074738, 0.063869, 0.078273, 0.087844, 0.090361, 0.080373, 0.312806, 0.127467, 0.123072, 0.122793, 0.122692, 0.122633, 0.124328, 0.125765, 0.123112, 0.124348, 0.306847, 0.118923, 0.115464, 0.118229, 0.120112, 0.119055, 0.112469, 0.130039, 0.121092, 0.11933]"
Cn1c(N2CCOCC2)nnc1S(=O)(=O)CCc1ccccc1,"[-0.234197, 0.009894, 0.358963, -0.223664, -0.064816, 0.044021, -0.341405, 0.044021, -0.064816, -0.388335, -0.279255, 0.047085, 1.125611, -0.630785, -0.630785, -0.312732, -0.137834, 0.104763, -0.15454, -0.09512, -0.111301, -0.09512, -0.15454, 0.139762, 0.139762, 0.139762, 0.090961, 0.090961, 0.076969, 0.076969, 0.076969, 0.076969, 0.090961, 0.090961, 0.168995, 0.168995, 0.099618, 0.099618, 0.11651, 0.107649, 0.108337, 0.107649, 0.11651]"
Cc1ncc(C)c(NC2C[NH+](C(CO)CO)CC2C(C)C)n1,"[-0.439484, 0.494874, -0.577615, 0.084699, -0.039081, -0.355175, 0.371956, -0.391206, 0.129119, -0.112378, 0.016028, 0.020235, 0.052585, -0.554016, 0.057963, -0.622473, -0.080815, -0.076263, 0.098448, -0.36431, -0.366092, -0.526369, 0.135304, 0.140145, 0.14198, 0.097955, 0.126137, 0.124202, 0.125045, 0.323615, 0.066474, 0.132019, 0.129797, 0.336565, 0.102412, 0.071757, 0.094365, 0.445048, 0.089545, 0.072229, 0.391014, 0.126821, 0.110193, 0.09958, 0.053231, 0.103409, 0.108925, 0.107322, 0.107651, 0.107714, 0.108918]"
COc1cccc(CN(C)c2ccc(C(=O)[O-])o2)c1,"[-0.131703, -0.253942, 0.27185, -0.252457, -0.058134, -0.18981, 0.105064, -0.0565, -0.134271, -0.219109, 0.331733, -0.352374, -0.166565, -0.006006, 0.646852, -0.837166, -0.827169, -0.211055, -0.285014, 0.113228, 0.103348, 0.102504, 0.125181, 0.107346, 0.104093, 0.100379, 0.088873, 0.101279, 0.114101, 0.117596, 0.163746, 0.152522, 0.131578]"
Cc1c(C(=O)[O-])sc2ncn(N(C)C3CCCCC3)c(=O)c12,"[-0.362576, 0.175935, -0.199813, 0.708508, -0.786601, -0.826791, 0.050271, 0.188016, -0.461711, 0.210798, -0.049376, -0.107969, -0.268729, 0.096237, -0.183968, -0.115011, -0.120584, -0.115011, -0.183968, 0.497428, -0.603067, -0.210418, 0.125368, 0.125368, 0.125368, 0.13841, 0.121051, 0.121051, 0.121051, 0.060056, 0.082951, 0.082951, 0.068128, 0.068128, 0.063179, 0.063179, 0.068128, 0.068128, 0.082951, 0.082951]"
O=C(C[NH+]1CCOCC1)Nc1scc2c1c(=O)oc1ccccc21,"[-0.539832, 0.581964, -0.21136, 0.022148, -0.083547, 0.049168, -0.321608, 0.049168, -0.083547, -0.37428, 0.198027, 0.116725, -0.251095, 0.071536, -0.252495, 0.616747, -0.607511, -0.270113, 0.229308, -0.205249, -0.074307, -0.114241, -0.109018, -0.042728, 0.192718, 0.192718, 0.331095, 0.129326, 0.129326, 0.080149, 0.080149, 0.080149, 0.080149, 0.129326, 0.129326, 0.365903, 0.186764, 0.145562, 0.115919, 0.112101, 0.125459]"
Cc1cc(C)c(S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)[nH]1,"[-0.427402, 0.385858, -0.339044, 0.290349, -0.391056, -0.387378, 1.176372, -0.675307, -0.675307, -0.369448, 0.113287, -0.120511, -0.16038, 0.157925, -0.149317, -0.16038, -0.120511, 0.566682, -0.675629, -0.362973, 0.153343, 0.153343, 0.153343, 0.155846, 0.141068, 0.141068, 0.141068, 0.172136, 0.172136, 0.130637, 0.141221, 0.141221, 0.130637, 0.397101]"
CC1OCCC1[NH2+]C1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.408458, 0.203314, -0.378932, 0.079312, -0.224903, 0.099129, -0.273751, 0.127689, -0.346436, 0.550605, -0.690197, -0.114781, -0.211153, 0.0085, 0.033442, -0.115356, -0.157474, 0.153499, -0.150263, -0.157474, -0.115356, 0.124932, 0.124932, 0.124932, 0.072053, 0.063317, 0.063317, 0.118496, 0.118496, 0.112502, 0.360936, 0.360936, 0.109287, 0.170093, 0.170093, 0.117292, 0.117292, 0.117292, 0.112325, 0.127446, 0.137814, 0.137814, 0.127446]"
CC(c1nccn1-c1cccc(N)c1)C(F)(F)F,"[-0.327856, -0.207669, 0.286685, -0.528353, -0.039928, -0.110512, -0.052902, 0.191172, -0.232429, -0.053722, -0.239119, 0.323526, -0.715912, -0.313991, 0.774002, -0.258062, -0.258062, -0.258062, 0.124749, 0.124749, 0.124749, 0.141102, 0.128096, 0.149965, 0.121521, 0.108202, 0.124709, 0.361976, 0.361976, 0.149398]"
CCn1nccc1C1C(C(N)=O)=C(C)[NH+]=C2NC(SC)=NN12,"[-0.342981, 0.001883, 0.149171, -0.396543, -0.009018, -0.278386, 0.055091, 0.073632, -0.264269, 0.643154, -0.67374, -0.681883, 0.290211, -0.413693, -0.38402, 0.464007, -0.343592, 0.266628, 0.021646, -0.344224, -0.330986, 0.019629, 0.116665, 0.116665, 0.116665, 0.088825, 0.088825, 0.132329, 0.161221, 0.12939, 0.386132, 0.386132, 0.148706, 0.148706, 0.148706, 0.41227, 0.425201, 0.157281, 0.157281, 0.157281]"
NS(=O)(=O)c1cccc(Br)c1OC1CC1,"[-0.809267, 1.301554, -0.670079, -0.670079, -0.210443, -0.070574, -0.076709, -0.096121, 0.013057, -0.077296, 0.227553, -0.303438, 0.165244, -0.259097, -0.259097, 0.415698, 0.415698, 0.126077, 0.132209, 0.143795, 0.062275, 0.12476, 0.12476, 0.12476, 0.12476]"
O=C([O-])C1(c2nsc3ccc(Cl)cc23)CC1,"[-0.826441, 0.707967, -0.827325, -0.042125, 0.227731, -0.456363, 0.135855, 0.002727, -0.103579, -0.143994, 0.150188, -0.142461, -0.177521, -0.001182, -0.222215, -0.223388, 0.141516, 0.146473, 0.142811, 0.127831, 0.127831, 0.127831, 0.127831]"
COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC,"[-0.139499, -0.180235, 0.193128, -0.212958, -0.06983, -0.063748, 0.397026, -0.521698, 0.188756, -0.555592, 0.165376, -0.159561, -0.109526, -0.093654, -0.175072, 0.101254, -0.108778, 0.223762, -0.389887, -0.389887, -0.18486, 0.144745, -0.267686, -0.130166, 0.108281, 0.108281, 0.108281, 0.149071, 0.12281, 0.126856, 0.110303, 0.112035, 0.1246, 0.060285, 0.122629, 0.122629, 0.122629, 0.122629, 0.122629, 0.122629, 0.14717, 0.108281, 0.108281, 0.108281]"
COC(=O)C[NH2+]C(C#N)c1ccccc1C(F)(F)F,"[-0.137731, -0.234248, 0.630621, -0.562595, -0.187375, -0.188196, 0.058328, 0.28961, -0.40548, 0.025013, -0.13658, -0.05033, -0.064151, -0.07682, -0.16122, 0.747311, -0.2435, -0.2435, -0.2435, 0.119726, 0.119726, 0.119726, 0.183908, 0.183908, 0.367347, 0.367347, 0.161729, 0.158825, 0.130561, 0.131289, 0.140251]"
OC(Cc1ccc(Br)cc1)C(F)(F)F,"[-0.601987, 0.075296, -0.246343, 0.106304, -0.131154, -0.140946, 0.110144, -0.152918, -0.140946, -0.131154, 0.725099, -0.250513, -0.250513, -0.250513, 0.436969, 0.094573, 0.113944, 0.113944, 0.128988, 0.131371, 0.131371, 0.128988]"
FC(F)(F)C1(C(F)(F)F)[NH+]=C(C)NC(C)=C1C#N,"[-0.215539, 0.706848, -0.214648, -0.210454, -0.080536, 0.698946, -0.212813, -0.208534, -0.212572, -0.348429, 0.594352, -0.509641, -0.350846, 0.36795, -0.433785, -0.183638, 0.301356, -0.44391, 0.392124, 0.214877, 0.203706, 0.205508, 0.408615, 0.163267, 0.184089, 0.183709]"
OCn1ncc2cc(Br)cc(Br)c12,"[-0.636161, 0.196585, 0.06322, -0.343468, -0.0264, 0.015552, -0.167055, 0.113074, -0.131628, -0.184964, 0.052723, -0.081447, 0.06079, 0.456112, 0.075785, 0.075785, 0.154031, 0.152914, 0.154552]"
CC(C)(C)c1ncc(S(N)(=O)=O)cc1OC1CC1,"[-0.381668, 0.223189, -0.386148, -0.383462, 0.144825, -0.353487, 0.066658, -0.153682, 1.285318, -0.833341, -0.657292, -0.665588, -0.170112, 0.191168, -0.206226, 0.153148, -0.262163, -0.268994, 0.109432, 0.109432, 0.109432, 0.109432, 0.109432, 0.109432, 0.109432, 0.109432, 0.109432, 0.10675, 0.409486, 0.409486, 0.14288, 0.084261, 0.130027, 0.130027, 0.130027, 0.130027]"
COc1ccc(C2[NH2+]CCCC23CCC(=O)N3)cc1,"[-0.132081, -0.24669, 0.267599, -0.220314, -0.111316, -0.003226, 0.024987, -0.207328, -0.017098, -0.144235, -0.215312, 0.227437, -0.178488, -0.262688, 0.62627, -0.729604, -0.459215, -0.111316, -0.220314, 0.107941, 0.107941, 0.107941, 0.132045, 0.120394, 0.125234, 0.362706, 0.362706, 0.118393, 0.118393, 0.095257, 0.095257, 0.09745, 0.09745, 0.098205, 0.098205, 0.130903, 0.130903, 0.353174, 0.120394, 0.132045]"
O=C(NCC)c1c(C)oc(C2[NH2+]CC(O)C2O)c1,"[-0.701402, 0.576764, -0.395918, 0.092183, -0.358125, -0.212989, 0.303056, -0.420194, -0.198652, 0.13292, 0.020546, -0.206021, -0.081448, 0.18441, -0.642773, 0.173799, -0.642803, -0.237997, 0.328241, 0.061836, 0.071303, 0.112307, 0.109836, 0.113633, 0.148236, 0.150455, 0.14769, 0.157934, 0.377318, 0.365784, 0.127105, 0.126132, 0.067962, 0.448136, 0.072453, 0.459805, 0.168478]"
Cc1n[nH]c(=O)c2noc(C=Cc3ccc(C(F)(F)F)cc3)c12,"[-0.409076, 0.287914, -0.300149, -0.199036, 0.519655, -0.650764, 0.056794, -0.248866, -0.034285, 0.25088, -0.197281, -0.061348, 0.10389, -0.123778, -0.08774, -0.135167, 0.764547, -0.257995, -0.257995, -0.257995, -0.08774, -0.123778, -0.158342, 0.143062, 0.143062, 0.143062, 0.375808, 0.145692, 0.130571, 0.13123, 0.13197, 0.13197, 0.13123]"
CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O,"[-0.366133, 0.125246, -0.306491, 0.659648, -0.616491, -0.303712, -0.167983, 0.182452, -0.380003, -0.129911, -0.074279, -0.225004, 0.233907, -0.129959, 0.022979, -0.355029, 0.022979, -0.355029, -0.352246, 0.281788, -0.270624, 0.578589, -0.662313, 0.118754, 0.118754, 0.118754, 0.070528, 0.070528, 0.152527, 0.152527, 0.140781, 0.140781, 0.140781, 0.116223, 0.120648, 0.076962, 0.076962, 0.111477, 0.111477, 0.111477, 0.076962, 0.076962, 0.111477, 0.111477, 0.111477, 0.149328]"
N#CC1(Cn2nc(Br)nc2Br)CC1,"[-0.536647, 0.323003, 0.089327, -0.11166, 0.129268, -0.374301, 0.330284, -0.026963, -0.517565, 0.263179, 0.012549, -0.226399, -0.226399, 0.148871, 0.148871, 0.143645, 0.143645, 0.143645, 0.143645]"
Cc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1,"[-0.381682, 0.180529, -0.14906, -0.150062, 0.089863, -0.224929, 0.265443, -0.030817, 0.096844, -0.353733, 0.135552, -0.122853, -0.089896, 0.761618, -0.248015, -0.238624, -0.240104, -0.281917, -0.140597, 0.663204, -0.598359, 0.107497, -0.374322, -0.216286, 0.126247, 0.122662, 0.124221, 0.121433, 0.129545, 0.11952, 0.118586, 0.167184, 0.133193, 0.130196, 0.123829, 0.124091]"
Cn1cc(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,"[-0.236326, -0.036079, 0.112102, -0.292478, 0.47072, -0.570555, -0.032912, -0.084221, -0.141015, 0.126843, -0.139705, -0.141015, -0.084221, 0.521667, -0.581345, -0.167338, -0.204933, 0.591679, -0.617431, 0.138253, 0.138253, 0.138253, 0.17531, 0.128514, 0.13824, 0.13824, 0.128514, 0.127662, 0.127662, 0.127662]"
FC(F)(F)c1c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc1[N+](=O)[O-],"[-0.228478, 0.761709, -0.229802, -0.2269, -0.114479, -0.025362, 0.589069, -0.356243, -0.35259, 0.321065, -0.412863, -0.037478, 0.601001, -0.347376, -0.383699, -0.078241, 0.054759, 0.579338, -0.372487, -0.380801, 0.445614, 0.194242]"
COc1ccc2c(=O)c(C(=O)[O-])cn(CC(C)(C)C)c2c1,"[-0.136498, -0.225425, 0.298124, -0.242929, -0.043575, -0.142946, 0.411797, -0.680316, -0.274629, 0.738117, -0.827811, -0.820518, 0.037969, -0.001504, -0.111894, 0.24866, -0.388321, -0.388321, -0.388321, 0.181858, -0.323562, 0.109781, 0.109781, 0.109781, 0.137974, 0.110009, 0.13991, 0.105363, 0.105363, 0.111255, 0.111255, 0.111255, 0.111255, 0.111255, 0.111255, 0.111255, 0.111255, 0.111255, 0.150789]"
Cc1ccc(F)c(C(=O)Nc2c(C)nn(CC(=O)[O-])c2C)c1Cl,"[-0.368001, 0.088621, -0.105918, -0.229727, 0.289156, -0.14845, -0.235779, 0.581417, -0.65495, -0.373884, -0.013313, 0.189803, -0.37669, -0.513628, 0.152421, -0.20746, 0.715647, -0.781705, -0.837782, 0.118659, -0.37779, 0.088099, -0.080297, 0.123248, 0.123248, 0.123248, 0.130796, 0.156735, 0.363792, 0.12859, 0.12859, 0.12859, 0.131608, 0.131608, 0.137165, 0.137165, 0.137165]"
[NH3+]CC(O)c1nnc(-c2cc(Cl)nnc2Cl)o1,"[-0.430213, -0.006709, 0.135975, -0.578117, 0.340502, -0.311786, -0.295703, 0.345223, -0.013016, -0.122179, 0.263943, -0.070982, -0.223514, -0.218665, 0.237341, -0.055036, -0.192571, 0.398261, 0.398261, 0.398261, 0.114525, 0.114525, 0.123856, 0.450619, 0.197202]"
Clc1c(F)c(C)c(C)c(OC)c1C/C=C(/CCC([O-])=O)C,"[-0.081908, -0.026656, 0.156422, -0.14383, 0.003478, -0.346798, 0.01868, -0.355105, 0.125415, -0.275066, -0.126741, -0.031372, -0.132484, -0.201153, 0.132513, -0.150011, -0.277897, 0.750877, -0.867685, -0.835575, -0.372556, 0.123914, 0.122408, 0.124158, 0.118988, 0.124721, 0.120451, 0.097775, 0.096947, 0.109242, 0.093539, 0.091488, 0.098445, 0.077439, 0.08096, 0.113219, 0.096896, 0.120506, 0.11569, 0.110669]"
Cn1nc(-c2ccccc2)c(Br)c1C(=O)[O-],"[-0.243287, 0.244158, -0.418556, 0.108335, 0.0447, -0.134513, -0.09286, -0.100568, -0.09286, -0.134513, -0.062649, -0.06628, -0.073509, 0.679754, -0.805604, -0.783711, 0.1274, 0.1274, 0.1274, 0.110972, 0.109914, 0.107989, 0.109914, 0.110972]"
CC(C)C1C(C(=O)[O-])CCC(=O)N1c1ccon1,"[-0.365969, 0.070837, -0.365969, 0.09186, -0.168045, 0.716283, -0.814136, -0.837782, -0.122206, -0.282915, 0.580639, -0.60242, -0.216624, 0.32605, -0.321487, 0.079472, -0.048423, -0.370497, 0.10804, 0.10804, 0.10804, 0.059707, 0.10804, 0.10804, 0.10804, 0.060146, 0.094846, 0.08978, 0.08978, 0.134818, 0.134818, 0.178096, 0.161098]"
Cc1cccc(CN2CCCC(O)(C[NH2+]C3(CC(C)C)CC3)C2=O)c1,"[-0.376318, 0.169117, -0.173717, -0.089845, -0.156416, 0.080774, -0.072815, -0.112566, -0.029084, -0.149311, -0.243449, 0.226089, -0.579753, -0.090979, -0.222118, 0.253506, -0.254782, 0.129481, -0.368244, -0.368244, -0.28084, -0.28084, 0.434501, -0.64667, -0.224675, 0.119376, 0.119376, 0.119376, 0.108521, 0.107846, 0.104172, 0.09842, 0.09842, 0.083158, 0.083158, 0.10176, 0.10176, 0.119046, 0.119046, 0.433793, 0.113185, 0.113185, 0.351758, 0.351758, 0.11196, 0.11196, 0.038298, 0.10532, 0.10532, 0.10532, 0.10532, 0.10532, 0.10532, 0.142278, 0.142278, 0.142278, 0.142278, 0.116833]"
s1c(NC(=O)[C@H]([N@@H+]2[C@@H](C)CCC2)NC(=O)OC(C)(C)C)ncc1,"[0.067346, 0.330203, -0.390162, 0.502889, -0.497529, 0.108073, -0.096193, 0.175412, -0.406308, -0.174223, -0.130287, -0.037185, -0.502029, 0.759365, -0.624667, -0.360963, 0.456942, -0.438001, -0.427101, -0.440207, -0.469892, 0.050521, -0.238165, 0.388535, 0.120591, 0.328015, 0.093094, 0.140008, 0.13237, 0.135852, 0.103463, 0.095479, 0.090106, 0.089227, 0.119273, 0.109059, 0.373234, 0.136223, 0.127821, 0.123119, 0.128691, 0.12609, 0.125516, 0.12241, 0.128749, 0.134201, 0.126165, 0.184871]"
Cc1ccc(C(O)C([NH3+])CCC(C)(C)C)cc1C,"[-0.367016, 0.099665, -0.148971, -0.144283, 0.014196, 0.162865, -0.62173, 0.124001, -0.469953, -0.18351, -0.180712, 0.262185, -0.38252, -0.38252, -0.38252, -0.208289, 0.107848, -0.367889, 0.117324, 0.117324, 0.117324, 0.107579, 0.109351, 0.073189, 0.425264, 0.089421, 0.395157, 0.395157, 0.395157, 0.088476, 0.088476, 0.069599, 0.069599, 0.103486, 0.103486, 0.103486, 0.103486, 0.103486, 0.103486, 0.103486, 0.103486, 0.103486, 0.123693, 0.118561, 0.118561, 0.118561]"
COCC[NH2+]C1(CO)CCSc2ccccc21,"[-0.132336, -0.297647, 0.035951, -0.03588, -0.260056, 0.188437, 0.024712, -0.572587, -0.21071, -0.131783, -0.115806, 0.036117, -0.146252, -0.079515, -0.105508, -0.141176, -0.030275, 0.094588, 0.094588, 0.094588, 0.079048, 0.079048, 0.119365, 0.119365, 0.353145, 0.353145, 0.093816, 0.093816, 0.415078, 0.1176, 0.1176, 0.130552, 0.130552, 0.123965, 0.116013, 0.111839, 0.136602]"
CCc1cccc(C)c1NC(=O)COc1cccnc1OC(C)C,"[-0.319803, -0.109487, 0.03228, -0.164283, -0.091213, -0.176729, 0.088942, -0.367831, 0.096242, -0.424813, 0.57821, -0.656724, -0.088432, -0.232806, 0.110004, -0.175184, -0.15966, 0.052257, -0.414423, 0.341481, -0.323626, 0.321068, -0.40793, -0.40793, 0.103296, 0.103296, 0.103296, 0.084748, 0.084748, 0.10815, 0.107578, 0.112949, 0.120695, 0.120695, 0.120695, 0.357296, 0.130995, 0.130995, 0.141552, 0.124472, 0.090696, 0.04206, 0.118696, 0.118696, 0.118696, 0.118696, 0.118696, 0.118696]"
CC1(C#N)CCCOc2c(Br)cccc21,"[-0.388828, 0.140928, 0.325219, -0.525312, -0.179272, -0.154711, 0.069561, -0.276147, 0.172001, 0.014006, -0.120003, -0.12683, -0.087494, -0.126517, -0.052133, 0.135556, 0.135556, 0.135556, 0.10152, 0.10152, 0.092415, 0.092415, 0.074801, 0.074801, 0.132329, 0.11879, 0.12027]"
Cc1cc(CC([NH3+])C(=O)[O-])cc(I)c1O,"[-0.353577, 0.066762, -0.207255, 0.096241, -0.21091, 0.083559, -0.451416, 0.662753, -0.795672, -0.771555, -0.174685, -0.080795, -0.07724, 0.222324, -0.507696, 0.11851, 0.11851, 0.11851, 0.119664, 0.107827, 0.107827, 0.106464, 0.388754, 0.388754, 0.388754, 0.110915, 0.424673]"
ClC[C@@H](OC)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.209291, -0.100108, 0.185113, -0.32347, -0.126845, -0.22407, 0.578879, -0.627761, -0.469661, 0.658417, -0.61209, -0.184806, 0.306103, -0.353295, 0.089401, 0.048359, -0.618879, 0.23716, -0.654898, -0.280497, 0.063256, 0.121263, 0.12923, 0.070601, 0.106417, 0.084737, 0.092248, 0.400252, 0.087676, 0.059418, 0.0829, 0.058432, 0.410082, 0.054867, 0.443003, 0.11983, 0.124635, 0.173393]"
Nc1nncn1S(=O)(=O)c1cc2oc(O)nc2cc1Cl,"[-0.689559, 0.543439, -0.504164, -0.339756, 0.122372, -0.322793, 1.155392, -0.526332, -0.526332, -0.201054, -0.141247, 0.16814, -0.234738, 0.676105, -0.486406, -0.602329, 0.214022, -0.211026, 0.161485, -0.077992, 0.390004, 0.390004, 0.162678, 0.184971, 0.510004, 0.185113]"
S=C1NC(=O)C([C@H](CCC)C)(CC=C)C(=O)N1,"[-0.582677, 0.486562, -0.420962, 0.578247, -0.534884, -0.142218, 0.066424, -0.1654, -0.072997, -0.321834, -0.366281, -0.152782, -0.017167, -0.341788, 0.579517, -0.513339, -0.421925, 0.397639, 0.063161, 0.079756, 0.071381, 0.066465, 0.06537, 0.099431, 0.096552, 0.099665, 0.119095, 0.110763, 0.111521, 0.100008, 0.10761, 0.087024, 0.133738, 0.139257, 0.395068]"
COCc1nn(C)c(N)c1-c1nc2ccccc2s1,"[-0.132198, -0.30537, 0.024637, 0.176117, -0.491106, 0.124339, -0.240096, 0.322873, -0.666256, -0.266109, 0.229881, -0.42591, 0.177794, -0.173752, -0.10051, -0.106653, -0.133971, -0.018094, -0.04126, 0.097445, 0.097445, 0.097445, 0.075626, 0.075626, 0.13118, 0.13118, 0.13118, 0.365461, 0.365461, 0.130432, 0.109776, 0.111327, 0.12606]"
O=C1CC(C(=O)NC2CCCC2c2ccccc2C(F)(F)F)C1,"[-0.566147, 0.579062, -0.308806, -0.081534, 0.566827, -0.670876, -0.439771, 0.166589, -0.180475, -0.122123, -0.143317, -0.072382, 0.092544, -0.137946, -0.072591, -0.101149, -0.092978, -0.199649, 0.770017, -0.257336, -0.257336, -0.257336, -0.308806, 0.143911, 0.143911, 0.110553, 0.342401, 0.052678, 0.087469, 0.087469, 0.072599, 0.072599, 0.077258, 0.077258, 0.073942, 0.114065, 0.115667, 0.115485, 0.120433, 0.143911, 0.143911]"
[NH3+]Cc1ncc(-c2ccncc2)c2c(Cl)cccc12,"[-0.43182, -0.035555, 0.209251, -0.378894, 0.032098, -0.014229, 0.117846, -0.192836, 0.114505, -0.438039, 0.114505, -0.192836, -0.000935, 0.11039, -0.097979, -0.141484, -0.064907, -0.134613, -0.005369, 0.398019, 0.398019, 0.398019, 0.133994, 0.133994, 0.105866, 0.136495, 0.094451, 0.094451, 0.136495, 0.141347, 0.127771, 0.131978]"
O=C1N(OCCOc2c(OC)cc(C)cc2)C(=O)CC1,"[-0.575598, 0.551499, -0.090931, -0.16342, -8.9e-05, 0.044609, -0.258639, 0.136842, 0.161578, -0.238291, -0.125099, -0.292095, 0.157174, -0.36601, -0.180261, -0.224197, 0.551499, -0.575598, -0.264632, -0.264632, 0.092608, 0.092608, 0.085102, 0.085102, 0.106693, 0.106693, 0.106693, 0.127188, 0.115748, 0.115748, 0.115748, 0.114379, 0.130548, 0.155358, 0.155358, 0.155358, 0.155358]"
COc1ccc(OC)c2c1CC1(CCCCC1)NC2=O,"[-0.131372, -0.218707, 0.193192, -0.191899, -0.191825, 0.228599, -0.294161, -0.124591, -0.18568, 0.022227, -0.24531, 0.285984, -0.205829, -0.112911, -0.12552, -0.112911, -0.205829, -0.469781, 0.579628, -0.699933, 0.10499, 0.10499, 0.10499, 0.135396, 0.143619, 0.097972, 0.097972, 0.097972, 0.104278, 0.104278, 0.086767, 0.086767, 0.068893, 0.068893, 0.066593, 0.066593, 0.068893, 0.068893, 0.086767, 0.086767, 0.354346]"
[O-][N+](=O)[C@@H]1C=C2C(=O)C=CC(=O)[C@H]2[C@@H]2OC(C)=C[C@@H]12,"[-0.412104, 0.612486, -0.402252, 0.001215, -0.111997, -0.032309, 0.464897, -0.53139, -0.140631, -0.139481, 0.500708, -0.500488, -0.198535, 0.164208, -0.334331, 0.322363, -0.415103, -0.357105, -0.038783, 0.148697, 0.150227, 0.162656, 0.165889, 0.178047, 0.067999, 0.142299, 0.142299, 0.142299, 0.158073, 0.090147]"
Clc1nc2ccccc2nc1SCC1CC[NH2+]CC1,"[-0.086983, 0.239704, -0.381169, 0.175801, -0.157124, -0.081445, -0.074081, -0.168941, 0.169435, -0.325024, 0.126629, -0.072593, -0.170163, 0.040938, -0.192823, -0.000141, -0.192249, 0.00095, -0.197006, 0.128245, 0.119724, 0.119724, 0.133309, 0.109461, 0.109461, 0.068266, 0.101671, 0.101671, 0.103445, 0.103445, 0.368816, 0.368816, 0.103445, 0.103445, 0.101671, 0.101671]"
CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O,"[-0.320939, -0.080282, -0.135536, -0.108928, -0.23861, 0.244257, -0.420689, 0.425326, -0.438556, -0.197934, 0.018766, -0.302828, 0.554436, -0.687645, -0.156936, -0.152657, 0.48668, -0.633932, -0.32071, 0.636854, -0.596456, 0.09793, 0.09793, 0.09793, 0.065977, 0.065977, 0.088931, 0.088931, 0.124114, 0.11646, 0.11646, 0.145202, 0.145202, 0.145202, 0.158303, 0.158303, 0.35537, 0.176882, 0.181214]"
CC1=NN2C(=[NH+]C(c3ccco3)=CC2c2cc(F)cc(F)c2)N1,"[-0.437734, 0.439091, -0.399311, 0.025765, 0.464077, -0.369842, 0.156888, 0.129936, -0.210099, -0.196963, 0.026314, -0.149557, -0.277973, 0.097988, 0.107575, -0.305532, 0.345757, -0.159928, -0.369284, 0.345757, -0.159928, -0.305532, -0.368462, 0.166904, 0.166904, 0.166904, 0.391712, 0.164358, 0.154843, 0.140465, 0.16797, 0.114211, 0.158405, 0.19513, 0.158405, 0.424789]"
FC1C[NH+](C2CCOCC2)CC1OCc1nc2ccccc2o1,"[-0.202967, 0.186552, -0.133763, -0.023995, 0.125268, -0.238813, 0.074239, -0.358398, 0.074239, -0.238813, -0.101263, 0.118069, -0.292174, -0.05497, 0.402452, -0.501391, 0.13459, -0.152731, -0.109442, -0.088147, -0.18965, 0.178337, -0.227126, 0.07245, 0.146948, 0.146948, 0.338915, 0.104214, 0.110988, 0.110988, 0.069569, 0.069569, 0.069569, 0.069569, 0.110988, 0.110988, 0.135019, 0.135019, 0.06872, 0.120174, 0.120174, 0.132825, 0.114339, 0.116273, 0.145654]"
N#CCn1c(C(F)(F)F)nc2c(cnn2-c2ccccc2)c1=O,"[-0.481689, 0.344807, -0.101683, -0.106756, 0.167555, 0.700338, -0.221812, -0.221812, -0.221812, -0.371441, 0.279222, -0.227786, 0.036365, -0.292191, 0.094552, 0.151253, -0.170781, -0.074902, -0.105345, -0.074902, -0.170781, 0.529199, -0.57397, 0.187195, 0.187195, 0.162915, 0.116633, 0.116024, 0.111755, 0.116024, 0.116633]"
F[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(cc2)cccc3)OC1,"[-0.22691, 0.160624, 0.115606, -0.630198, 0.108848, -0.617866, 0.301461, -0.328959, 0.281073, -0.282112, 0.087297, 0.039785, -0.11449, -0.217219, -0.144804, -0.114885, -0.100878, -0.157571, -0.329925, -0.024469, 0.061877, 0.074648, 0.45807, 0.071614, 0.43292, 0.069609, 0.13787, 0.118528, 0.129694, 0.111859, 0.107821, 0.108429, 0.114177, 0.087576, 0.110903]"
COC(C)CC(=O)N(C)C(C(N)=O)c1cccc(Br)c1,"[-0.122771, -0.342845, 0.273552, -0.412319, -0.355582, 0.550634, -0.680684, -0.127721, -0.231948, -0.059321, 0.609787, -0.67753, -0.680705, 0.084275, -0.142752, -0.060966, -0.145423, 0.124071, -0.140331, -0.192491, 0.105206, 0.083737, 0.093024, 0.037039, 0.122843, 0.119136, 0.131785, 0.128701, 0.150411, 0.116025, 0.103959, 0.13825, 0.114023, 0.392094, 0.388861, 0.128323, 0.117797, 0.133408, 0.126448]"
Fc1c(Oc2ncnc(N)c2C=NOCCO)ccc2[nH]c(C)cc12,"[-0.123044, 0.145467, 0.092856, -0.223982, 0.441435, -0.559497, 0.314987, -0.569504, 0.484049, -0.607876, -0.259332, 0.061053, -0.177559, -0.198632, 0.009185, 0.107442, -0.647439, -0.199961, -0.198295, 0.177112, -0.33549, 0.274274, -0.399378, -0.350772, -0.095223, 0.096061, 0.386931, 0.32342, 0.11447, 0.078714, 0.084454, 0.06179, 0.059548, 0.446189, 0.138758, 0.135672, 0.365051, 0.136925, 0.131372, 0.130252, 0.14852]"
CN(C)S(=O)(=O)c1cc2c(s1)SCC(=O)N2CC(=O)[O-],"[-0.214144, -0.239495, -0.214144, 1.149993, -0.622682, -0.622682, -0.218028, -0.142656, 0.128783, -0.113708, 0.168418, 0.051312, -0.305926, 0.565072, -0.629421, -0.137837, -0.177791, 0.712388, -0.800184, -0.825388, 0.115914, 0.115914, 0.115914, 0.115914, 0.115914, 0.115914, 0.161867, 0.184037, 0.184037, 0.131348, 0.131348]"
Cc1cc(-c2ccccc2)nn1-c1cn[nH]c(=O)c1Cl,"[-0.405543, 0.219958, -0.337286, 0.173176, 0.03802, -0.126488, -0.095453, -0.099002, -0.095453, -0.126488, -0.385266, 0.088712, 0.126001, -0.04184, -0.181361, -0.170001, 0.49944, -0.671598, -0.060532, -0.03332, 0.146084, 0.146084, 0.146084, 0.173778, 0.110515, 0.109776, 0.108218, 0.109776, 0.110515, 0.145932, 0.377563]"
CC(=O)NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1,"[-0.496435, 0.727309, -0.668836, -0.592519, 1.237693, -0.608398, -0.608398, -0.309542, 0.151377, -0.448912, 0.149993, -0.253132, 0.321893, -0.362462, 0.214871, -0.15432, -0.147532, 0.147161, -0.147891, -0.147532, -0.15432, 0.167776, 0.167776, 0.167776, 0.389137, 0.112859, 0.109093, 0.148042, 0.328073, 0.141014, 0.138687, 0.138687, 0.141014]"
Nc1ncccc1C[NH2+]CC1(O)CCCN(CC2CC2)C1=O,"[-0.69711, 0.414528, -0.521514, 0.12573, -0.206387, -0.05883, -0.102951, -0.039138, -0.162877, -0.08754, 0.223431, -0.583533, -0.23215, -0.151649, -0.029283, -0.109864, -0.044892, -0.027437, -0.242012, -0.242012, 0.430722, -0.668923, 0.363834, 0.363834, 0.091192, 0.124751, 0.132246, 0.131855, 0.131855, 0.333613, 0.333613, 0.126653, 0.126653, 0.43583, 0.115278, 0.115278, 0.100176, 0.100176, 0.0824, 0.0824, 0.088299, 0.088299, 0.089333, 0.114032, 0.114032, 0.114032, 0.114032]"
Cc1nc(C(C)(C)Br)sc1CCO,"[-0.381555, 0.214407, -0.427315, 0.125966, 0.273297, -0.400296, -0.400296, -0.240096, 0.010597, -0.04287, -0.181907, 0.134346, -0.640808, 0.129609, 0.129609, 0.129609, 0.135233, 0.135233, 0.135233, 0.135233, 0.135233, 0.135233, 0.10628, 0.10628, 0.051743, 0.051743, 0.440262]"
CCOC(=O)C(C)(NC(=O)C(C)c1cccs1)C(C)C,"[-0.375239, 0.123643, -0.257902, 0.571976, -0.567723, 0.153199, -0.411473, -0.448575, 0.580291, -0.681566, -0.077727, -0.340422, 0.02069, -0.177944, -0.119035, -0.201621, 0.041726, 0.057728, -0.3652, -0.3652, 0.121715, 0.121715, 0.121715, 0.077201, 0.077201, 0.12795, 0.12795, 0.12795, 0.3243, 0.104787, 0.11631, 0.11631, 0.11631, 0.137126, 0.125674, 0.159752, 0.073548, 0.110477, 0.110477, 0.110477, 0.110477, 0.110477, 0.110477]"
O=C(Nc1nc(-c2ccco2)n[nH]1)N1CCc2ccccc2C1,"[-0.696858, 0.654237, -0.492063, 0.516058, -0.59949, 0.272345, 0.127016, -0.204507, -0.198433, 0.03985, -0.166516, -0.388165, -0.190577, -0.197115, -0.025217, -0.184787, 0.060571, -0.158593, -0.105181, -0.11059, -0.150542, 0.031154, -0.041823, 0.372866, 0.158661, 0.15495, 0.133698, 0.388563, 0.092239, 0.092239, 0.100823, 0.100823, 0.112148, 0.106878, 0.108624, 0.115441, 0.085637, 0.085637]"
[NH3+]C(COc1ccc(Cl)cc1)c1cccs1,"[-0.478801, 0.14784, -0.009072, -0.250329, 0.255418, -0.209363, -0.137829, 0.124127, -0.164394, -0.137829, -0.209363, -0.064659, -0.157097, -0.116651, -0.184106, 0.058403, 0.405506, 0.405506, 0.405506, 0.127303, 0.095177, 0.095177, 0.14354, 0.13367, 0.13367, 0.14354, 0.142699, 0.134526, 0.167882]"
CN(C)C(=O)c1ccc(C(=O)NC(C)(C)C2CCCC2)cc1,"[-0.224828, -0.056441, -0.224828, 0.494642, -0.695353, -0.028765, -0.113897, -0.103063, -0.046985, 0.558955, -0.661957, -0.443695, 0.334857, -0.413255, -0.413255, -0.042314, -0.152398, -0.112611, -0.112611, -0.152398, -0.103063, -0.113897, 0.116488, 0.116488, 0.116488, 0.116488, 0.116488, 0.116488, 0.128262, 0.125953, 0.31608, 0.117031, 0.117031, 0.117031, 0.117031, 0.117031, 0.117031, 0.061983, 0.073207, 0.073207, 0.061681, 0.061681, 0.061681, 0.061681, 0.073207, 0.073207, 0.125953, 0.128262]"
Cc1cccc(OC(F)F)c1NCC(=O)N1CC(C)OC(C)C1,"[-0.358795, 0.092067, -0.178333, -0.086267, -0.22432, 0.175609, -0.330457, 0.593067, -0.241543, -0.241543, 0.061448, -0.419949, -0.121957, 0.514398, -0.635362, -0.152995, -0.107595, 0.231439, -0.407465, -0.392452, 0.231439, -0.407465, -0.107595, 0.119709, 0.119709, 0.119709, 0.112884, 0.107753, 0.139164, 0.086637, 0.250973, 0.100793, 0.100793, 0.102711, 0.102711, 0.050398, 0.124144, 0.124144, 0.124144, 0.050398, 0.124144, 0.124144, 0.124144, 0.102711, 0.102711]"
Sc1c2c(ccc1)C1(c3c(cccc3)O2)CC[NH+](C)CC1,"[-0.238342, 0.013177, 0.154431, -0.050223, -0.141962, -0.106506, -0.150807, 0.106353, -0.068727, 0.211737, -0.206082, -0.078856, -0.116917, -0.132111, -0.23013, -0.211783, -0.028157, 0.034214, -0.244542, -0.038796, -0.206769, 0.205454, 0.118644, 0.114387, 0.128574, 0.141682, 0.108268, 0.108826, 0.129762, 0.114614, 0.111496, 0.106749, 0.11627, 0.339264, 0.139829, 0.139407, 0.149102, 0.121048, 0.108001, 0.116401, 0.11302]"
CC(C)([NH3+])C(O)Cc1ccccc1Br,"[-0.426763, 0.333034, -0.426763, -0.518436, 0.163088, -0.593082, -0.243574, 0.072844, -0.14821, -0.095216, -0.087442, -0.145185, 0.057943, -0.130789, 0.134164, 0.134164, 0.134164, 0.134164, 0.134164, 0.134164, 0.405323, 0.405323, 0.405323, 0.066151, 0.41674, 0.098372, 0.098372, 0.131916, 0.112134, 0.116462, 0.127448]"
O=C1O[C@H]2[C@](O)(OC[C@@H]2O)[C@]1(OCC=C)CC=C,"[-0.539457, 0.56666, -0.290864, 0.05515, 0.390283, -0.627552, -0.351482, -0.001414, 0.199828, -0.644366, 0.058367, -0.299312, 0.072725, -0.067148, -0.339014, -0.204117, -0.024139, -0.338998, 0.112917, 0.450673, 0.081806, 0.081806, 0.069721, 0.453216, 0.075914, 0.075914, 0.106381, 0.140042, 0.140042, 0.120283, 0.120283, 0.08917, 0.133343, 0.133343]"
CC(O)CC1COCCN1C(=O)NCCc1csc2ccccc12,"[-0.399701, 0.320067, -0.667199, -0.27123, 0.10238, 0.004164, -0.334735, 0.042021, -0.07735, -0.287334, 0.631296, -0.716799, -0.444015, 0.049974, -0.178667, 0.054418, -0.23828, 0.001463, 0.010781, -0.139482, -0.100383, -0.113608, -0.131596, 0.000515, 0.118243, 0.118243, 0.118243, 0.020369, 0.432529, 0.093771, 0.093771, 0.068118, 0.075149, 0.075149, 0.072962, 0.072962, 0.10747, 0.10747, 0.341853, 0.067109, 0.067109, 0.09938, 0.09938, 0.176558, 0.124242, 0.110935, 0.109182, 0.113103]"
S=C(N/N=C1/c2c(ccc3c2cccc3)SCC1)N,"[-0.827219, 0.52563, -0.232883, -0.230325, 0.196378, -0.066788, 0.036478, -0.137369, -0.120132, 0.060605, 0.043941, -0.145021, -0.093377, -0.096879, -0.144349, -0.133887, -0.123218, -0.194305, -0.618478, 0.349436, 0.120958, 0.117904, 0.108305, 0.10839, 0.106401, 0.111251, 0.116794, 0.116794, 0.118815, 0.118815, 0.403666, 0.403666]"
COCC(C)(O)CNS(=O)(=O)c1c(F)cccc1F,"[-0.138308, -0.262352, -0.044936, 0.34731, -0.431515, -0.634722, -0.048599, -0.511885, 1.237405, -0.634771, -0.634771, -0.367334, 0.339388, -0.138765, -0.251383, 0.007641, -0.251383, 0.339388, -0.138765, 0.093488, 0.093488, 0.093488, 0.070765, 0.070765, 0.122181, 0.122181, 0.122181, 0.421161, 0.089225, 0.089225, 0.355527, 0.168944, 0.13679, 0.168944]"
Cc1ncc(-c2nc(-c3cccs3)c(C)s2)c(N)n1,"[-0.447085, 0.521883, -0.551313, 0.15565, -0.185575, 0.186202, -0.418461, 0.108535, -0.012751, -0.169713, -0.117368, -0.193848, 0.046953, 0.046607, -0.356202, 0.004331, 0.480693, -0.641654, -0.581147, 0.144681, 0.144681, 0.144681, 0.10383, 0.131557, 0.130018, 0.162745, 0.136629, 0.136629, 0.136629, 0.376092, 0.376092]"
CN(Cn1nnc2ccccc12)C(=O)OC(C)(C)C,"[-0.2192, -0.214295, 0.034923, 0.06783, -0.142347, -0.33936, 0.123931, -0.137879, -0.103827, -0.072383, -0.168087, 0.075486, 0.695788, -0.666112, -0.344287, 0.459887, -0.434091, -0.434091, -0.434091, 0.114527, 0.114527, 0.114527, 0.126922, 0.126922, 0.135777, 0.116912, 0.118469, 0.136175, 0.127494, 0.127494, 0.127494, 0.127494, 0.127494, 0.127494, 0.127494, 0.127494, 0.127494]"
Clc1cc2c(cc1)C(CC([O-])=O)(C)c1[nH]c(=O)c(=O)[nH]c1-2,"[-0.154633, 0.156203, -0.210018, 0.014577, 0.002972, -0.097059, -0.176186, 0.143326, -0.32767, 0.748989, -0.840285, -0.823159, -0.381933, 0.071445, -0.301003, 0.454723, -0.638026, 0.45071, -0.651002, -0.310934, 0.066251, 0.151852, 0.119186, 0.135931, 0.119866, 0.113124, 0.12748, 0.12374, 0.124935, 0.386389, 0.400207]"
CN(C)c1ncc(OC2CC2)cc1Br,"[-0.223122, -0.198101, -0.223122, 0.253894, -0.431965, 0.010105, 0.235939, -0.262475, 0.160151, -0.266997, -0.266997, -0.222073, 0.024372, -0.069219, 0.09951, 0.09951, 0.09951, 0.09951, 0.09951, 0.09951, 0.120383, 0.089069, 0.129155, 0.129155, 0.129155, 0.129155, 0.156481]"
Cc1nnc(NC(=O)c2c(O)[nH]c3c(c2=O)CCCC3)s1,"[-0.395413, 0.24339, -0.335663, -0.391337, 0.343152, -0.408172, 0.617998, -0.578926, -0.41508, 0.514597, -0.495009, -0.380588, 0.238324, -0.153525, 0.432138, -0.667863, -0.127384, -0.127219, -0.115583, -0.198402, 0.010992, 0.149149, 0.149149, 0.149149, 0.3664, 0.489089, 0.399579, 0.081461, 0.081461, 0.076379, 0.076379, 0.077088, 0.077088, 0.108601, 0.108601]"
CC(C)c1cnoc1C1C[NH2+]CC[NH+]1Cc1ccccc1,"[-0.363943, 0.111055, -0.363943, -0.04855, 0.006136, -0.268134, -0.070753, 0.09303, 0.013976, -0.077059, -0.19749, -0.039294, -0.086182, -0.033577, -0.097734, 0.060536, -0.142249, -0.090824, -0.088268, -0.090824, -0.142249, 0.112357, 0.112357, 0.112357, 0.072426, 0.112357, 0.112357, 0.112357, 0.173732, 0.159485, 0.153748, 0.153748, 0.389881, 0.389881, 0.141833, 0.141833, 0.15499, 0.15499, 0.308961, 0.135944, 0.135944, 0.121524, 0.111813, 0.108127, 0.111813, 0.121524]"
S=C1N(c2cc(OC)c(OC)cc2)CCCC1,"[-0.778102, 0.349543, -0.025716, 0.155696, -0.309707, 0.176349, -0.233342, -0.127573, 0.156706, -0.233643, -0.128342, -0.207397, -0.172995, -0.038501, -0.152575, -0.116862, -0.21093, 0.15715, 0.110136, 0.110136, 0.110136, 0.110136, 0.110136, 0.110136, 0.136841, 0.136045, 0.098003, 0.098003, 0.09445, 0.09445, 0.085943, 0.085943, 0.124872, 0.124872]"
C1=CC(Nc2ccc3nnc(C4CC4)n3n2)CCC1,"[-0.095533, -0.194997, 0.17658, -0.408866, 0.377212, -0.192296, -0.099908, 0.233834, -0.43039, -0.3776, 0.241061, -0.079481, -0.205943, -0.211057, 0.116279, -0.427321, -0.187001, -0.111504, -0.119446, 0.095019, 0.107784, 0.066668, 0.342691, 0.153455, 0.169401, 0.104905, 0.123529, 0.114474, 0.12404, 0.118136, 0.089675, 0.079624, 0.072116, 0.072421, 0.080946, 0.081493]"
Cn1nc(C(F)(F)F)c(CC(=O)[O-])c1-c1ccccc1,"[-0.258725, 0.21785, -0.391355, -0.103062, 0.780461, -0.25663, -0.25663, -0.25663, 0.003822, -0.292966, 0.734109, -0.802766, -0.836021, 0.017711, 0.046776, -0.129811, -0.092483, -0.097032, -0.092483, -0.129811, 0.133917, 0.133917, 0.133917, 0.118922, 0.118922, 0.111302, 0.111815, 0.109846, 0.111815, 0.111302]"
C[NH2+]C(C)C(c1ncnc2sccc12)C(C)C,"[-0.200354, -0.202081, 0.190182, -0.401332, -0.158807, 0.270558, -0.431632, 0.268773, -0.448801, 0.190283, 0.060618, -0.14356, -0.1476, -0.073986, 0.127348, -0.374383, -0.374383, 0.135619, 0.135619, 0.135619, 0.364938, 0.364938, 0.075597, 0.130718, 0.130718, 0.130718, 0.105397, 0.096812, 0.179341, 0.154055, 0.048561, 0.110085, 0.110085, 0.110085, 0.110085, 0.110085, 0.110085]"
[O-][N+](=O)c1cc(C(=C)C[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1,"[-0.428169, 0.599367, -0.425875, 0.053955, -0.157197, 0.073221, 0.125083, -0.388718, -0.236049, 0.157276, -0.339121, 0.091029, 0.078707, -0.590293, 0.137509, -0.639324, 0.150743, -0.644925, 0.117309, -0.58612, -0.09136, -0.071865, -0.121478, 0.136328, 0.140702, 0.14462, 0.096141, 0.105131, 0.042587, 0.058104, 0.062326, 0.061571, 0.456063, 0.049151, 0.395092, 0.061652, 0.431383, 0.056644, 0.443249, 0.126804, 0.128827, 0.139921]"
CNc1[nH]c2c(c(=O)c1NC(C)=O)c(=O)n(C)c(=O)n2C,"[-0.185421, -0.339627, 0.317814, -0.338284, 0.371571, -0.364722, 0.405202, -0.647815, -0.104829, -0.379012, 0.646856, -0.488303, -0.672549, 0.55652, -0.611473, -0.183069, -0.205465, 0.605431, -0.631733, -0.13392, -0.235404, 0.105379, 0.132977, 0.118337, 0.318222, 0.315211, 0.343438, 0.162823, 0.149491, 0.15884, 0.124447, 0.126469, 0.12737, 0.145043, 0.145178, 0.145009]"
COc1cc2c(cc1OC)C1([NH2+]CC2)C(=O)Nc2ccccc21,"[-0.129122, -0.183836, 0.156317, -0.271134, 0.070176, -0.039648, -0.246852, 0.163196, -0.224088, -0.129122, 0.078685, -0.215184, 0.00829, -0.189352, 0.523655, -0.589693, -0.398546, 0.200929, -0.193122, -0.068844, -0.122575, -0.100047, -0.092218, 0.102416, 0.102416, 0.102416, 0.136974, 0.132922, 0.102416, 0.102416, 0.102416, 0.368026, 0.368026, 0.117437, 0.117437, 0.113846, 0.113846, 0.411512, 0.142286, 0.112087, 0.113595, 0.129643]"
Cn1ncc(NC(=O)OC(C)(C)C)c1C(O)C[NH3+],"[-0.253173, 0.220675, -0.437007, -0.117528, 0.110082, -0.446587, 0.755093, -0.632562, -0.385633, 0.457214, -0.432996, -0.432996, -0.432996, -0.064619, 0.191473, -0.597109, -0.022703, -0.434058, 0.12465, 0.12465, 0.12465, 0.132059, 0.357824, 0.125683, 0.125683, 0.125683, 0.125683, 0.125683, 0.125683, 0.125683, 0.125683, 0.125683, 0.092977, 0.450215, 0.11332, 0.11332, 0.396874, 0.396874, 0.396874]"
Oc1oc(-c2ccc(F)cc2)nc1C1=NCCCCC1,"[-0.514659, 0.443651, -0.255085, 0.340083, -0.034815, -0.07164, -0.231171, 0.306042, -0.166794, -0.231525, -0.08437, -0.464442, -0.090752, 0.280406, -0.495417, 0.034053, -0.148535, -0.127941, -0.106867, -0.193983, 0.499366, 0.122549, 0.156427, 0.156427, 0.122549, 0.062242, 0.062242, 0.07689, 0.07689, 0.066064, 0.066064, 0.07297, 0.07297, 0.100054, 0.100054]"
C[NH2+]CC(OC)c1c(OC)cc(C)c(Cl)c1C,"[-0.201994, -0.148366, -0.074346, 0.152174, -0.285764, -0.128253, -0.158361, 0.234006, -0.189961, -0.133354, -0.303644, 0.134217, -0.367537, -0.005821, -0.128004, 0.087573, -0.369842, 0.132415, 0.124694, 0.126431, 0.354015, 0.385601, 0.110812, 0.113215, 0.069897, 0.087626, 0.08385, 0.103003, 0.112756, 0.102166, 0.103012, 0.134343, 0.120073, 0.128442, 0.120314, 0.116429, 0.127068, 0.131118]"
Cc1ccccc1C([NH3+])c1cc2c(c(C)c1C)NC(=O)CC2,"[-0.387802, 0.122606, -0.164077, -0.088502, -0.107417, -0.126085, -0.037026, 0.124698, -0.462779, -0.037562, -0.211076, 0.012999, 0.110909, 0.015604, -0.36568, 0.065204, -0.369012, -0.39989, 0.624096, -0.711884, -0.270565, -0.131504, 0.127477, 0.127477, 0.127477, 0.111871, 0.107912, 0.109499, 0.107194, 0.097635, 0.393511, 0.393511, 0.393511, 0.135945, 0.127453, 0.127453, 0.127453, 0.122378, 0.122378, 0.122378, 0.35583, 0.131433, 0.131433, 0.096769, 0.096769]"
COc1ccc(F)cc1C(=CCCC[NH3+])C(C)C,"[-0.131173, -0.23532, 0.197128, -0.208008, -0.217226, 0.27267, -0.176723, -0.267371, 0.001043, 0.018498, -0.17393, -0.113356, -0.159438, 0.051218, -0.451479, 0.099104, -0.358403, -0.358403, 0.104617, 0.104617, 0.104617, 0.131899, 0.143035, 0.14195, 0.096794, 0.079409, 0.079409, 0.086643, 0.086643, 0.089314, 0.089314, 0.398705, 0.398705, 0.398705, 0.050648, 0.104357, 0.104357, 0.104357, 0.104357, 0.104357, 0.104357]"
CCC1CCCCN1C(=O)c1ccc(C(C)[NH3+])o1,"[-0.315912, -0.135695, 0.127487, -0.179414, -0.120205, -0.145157, -0.031232, -0.147742, 0.44533, -0.683634, 0.078227, -0.182591, -0.220713, 0.155049, 0.171042, -0.391322, -0.486846, -0.16912, 0.101322, 0.101322, 0.101322, 0.077851, 0.077851, 0.054663, 0.086848, 0.086848, 0.072119, 0.072119, 0.081468, 0.081468, 0.081439, 0.081439, 0.168569, 0.172891, 0.115965, 0.132979, 0.132979, 0.132979, 0.406001, 0.406001, 0.406001]"
CC1(C)NC(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)C1=O,"[-0.40449, 0.260262, -0.40449, -0.48925, 0.657325, -0.650259, -0.243153, -0.070561, 0.205257, -0.62855, -0.070561, -0.243153, 0.657325, -0.650259, -0.48925, 0.260262, -0.40449, -0.40449, 0.487825, -0.559254, 0.487825, -0.559254, 0.133277, 0.133277, 0.133277, 0.133277, 0.133277, 0.133277, 0.393724, 0.113576, 0.113576, 0.046894, 0.367414, 0.113576, 0.113576, 0.393724, 0.133277, 0.133277, 0.133277, 0.133277, 0.133277, 0.133277]"
CC(C)(C)N1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.40438, 0.383343, -0.414607, -0.405918, -0.324458, 0.340449, -0.231588, -0.511678, -0.322268, 0.107557, -0.311292, 0.052263, -0.256876, 0.340958, -0.06804, -0.146237, -0.113716, -0.113313, -0.145945, 0.02606, 0.142708, -0.549952, 0.110882, 0.116044, 0.109141, 0.115586, 0.112808, 0.109434, 0.106137, 0.11385, 0.110301, 0.138156, 0.133512, 0.076157, 0.060446, 0.142105, 0.120432, 0.072535, 0.074197, 0.072039, 0.062228, 0.063677, 0.061357, 0.06242, 0.067971, 0.073747, 0.081424, 0.100618, 0.459726]"
Nn1c(-c2ccccc2F)nc2cc3c(cc12)OCCO3,"[-0.58209, 0.111355, 0.274636, -0.116217, -0.104051, -0.11832, -0.056037, -0.231888, 0.277678, -0.159014, -0.61042, 0.159993, -0.271287, 0.140883, 0.15223, -0.279876, 0.050811, -0.265615, 0.022696, 0.022911, -0.274877, 0.334815, 0.334815, 0.120367, 0.116135, 0.118588, 0.151839, 0.153876, 0.156392, 0.092417, 0.092417, 0.092417, 0.092417]"
O=C([O-])c1c2n(c3ccccc3c1=O)CCCS2,"[-0.818543, 0.734518, -0.821576, -0.334817, 0.155634, -0.037068, 0.162903, -0.199566, -0.059496, -0.112256, -0.083284, -0.108891, 0.417341, -0.674281, -0.032729, -0.141804, -0.137139, -0.046087, 0.132893, 0.118488, 0.115141, 0.109406, 0.100339, 0.100339, 0.104236, 0.104236, 0.12603, 0.12603]"
CC(CC(=O)NCc1ccc(F)cc1)=NCc1ccc(F)cc1,"[-0.431758, 0.396735, -0.36859, 0.614303, -0.700523, -0.420183, -0.011132, 0.045546, -0.110713, -0.234075, 0.297673, -0.173689, -0.234075, -0.110713, -0.490416, -0.013515, 0.044097, -0.118878, -0.229524, 0.291788, -0.173689, -0.229524, -0.118878, 0.143548, 0.143548, 0.143548, 0.147461, 0.147461, 0.351338, 0.082567, 0.082567, 0.123228, 0.148143, 0.148143, 0.123228, 0.082509, 0.082509, 0.119339, 0.145631, 0.145631, 0.119339]"
CNC(=O)C1CCCN(C(=O)C2CCC=CO2)C1,"[-0.169353, -0.354372, 0.566482, -0.725201, -0.122893, -0.141001, -0.145979, -0.045024, -0.150276, 0.469672, -0.651127, 0.086083, -0.18765, -0.086518, -0.259367, 0.049123, -0.260595, -0.043576, 0.106318, 0.106318, 0.106318, 0.348005, 0.095588, 0.086809, 0.086809, 0.088961, 0.088961, 0.095557, 0.095557, 0.088215, 0.099273, 0.099273, 0.087385, 0.087385, 0.121298, 0.1021, 0.09072, 0.09072]"
Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1)(c1ccccc1)C(=O)O2,"[-0.213425, -0.116646, 0.369213, -0.3427, 0.530466, -0.593105, -0.179129, -0.205115, 0.603726, -0.630984, -0.020917, 0.058294, -0.137234, -0.086691, -0.098697, -0.086691, -0.137234, 0.058294, -0.137234, -0.086691, -0.098697, -0.086691, -0.137234, 0.583639, -0.441098, -0.259624, 0.137504, 0.137504, 0.137504, 0.12507, 0.12507, 0.12507, 0.111668, 0.110044, 0.10882, 0.110044, 0.111668, 0.111668, 0.110044, 0.10882, 0.110044, 0.111668]"
O=C(OC)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@H]1C(=O)OC,"[-0.603863, 0.647621, -0.245315, -0.130836, -0.234726, 0.075019, 0.045777, -0.138708, -0.091477, -0.107694, -0.089947, -0.135672, 0.047833, -0.139014, -0.087567, -0.10594, -0.087555, -0.141819, -0.23195, 0.646556, -0.602907, -0.24571, -0.128919, 0.122918, 0.108133, 0.11244, 0.150937, 0.113843, 0.109856, 0.108712, 0.110611, 0.109081, 0.110948, 0.108107, 0.108309, 0.107141, 0.114562, 0.150173, 0.108048, 0.121313, 0.11168]"
CN(C)C(=O)c1cncc(OC2CC2)c1C(C)(C)C,"[-0.236434, -0.056698, -0.220298, 0.488861, -0.668774, -0.109754, 0.047868, -0.384899, -0.043549, 0.189519, -0.21207, 0.154688, -0.261436, -0.267728, -0.019205, 0.252979, -0.390394, -0.388137, -0.392597, 0.117076, 0.105528, 0.128113, 0.116777, 0.111125, 0.119145, 0.100273, 0.113999, 0.080414, 0.134327, 0.121867, 0.131807, 0.126099, 0.116451, 0.105259, 0.121216, 0.115453, 0.113246, 0.104651, 0.111099, 0.111654, 0.112484]"
NC(=O)CC(CC(N)=O)c1c(Cl)cccc1Cl,"[-0.706972, 0.673675, -0.699958, -0.311997, 0.054635, -0.311997, 0.673675, -0.706972, -0.699958, -0.039674, 0.119268, -0.110016, -0.172574, -0.057298, -0.172574, 0.119268, -0.110016, 0.382155, 0.382155, 0.122233, 0.122233, 0.056165, 0.122233, 0.122233, 0.382155, 0.382155, 0.132335, 0.121094, 0.132335]"
Cc1cc(-c2csc(CC(C)(C)[NH3+])n2)ccc1F,"[-0.356541, 0.047055, -0.174113, 0.021698, 0.179832, -0.268006, 0.054995, 0.223159, -0.296058, 0.402549, -0.437602, -0.434518, -0.51629, -0.420542, -0.109732, -0.225418, 0.229662, -0.157958, 0.120401, 0.126751, 0.121327, 0.12322, 0.184103, 0.144305, 0.140024, 0.134311, 0.132333, 0.137385, 0.132302, 0.133992, 0.131279, 0.411051, 0.411859, 0.395558, 0.112431, 0.145194]"
Clc1cc(NC(=O)c2c(O)ccc(NC(=O)C=C)c2)ccc1,"[-0.151673, 0.172618, -0.267923, 0.266765, -0.413542, 0.578539, -0.639058, -0.1798, 0.318826, -0.518568, -0.230877, -0.137313, 0.19249, -0.415166, 0.609519, -0.717946, -0.188608, -0.232511, -0.1654, -0.201142, -0.05644, -0.190615, 0.159041, 0.3301, 0.479626, 0.154371, 0.126566, 0.370359, 0.141104, 0.146312, 0.146312, 0.135947, 0.126719, 0.119011, 0.132357]"
COC1OC(COC(C)=O)C(N(C)C(C)=O)C1OC(C)=O,"[-0.124444, -0.311838, 0.289098, -0.363445, 0.142324, 0.010136, -0.290342, 0.727847, -0.514539, -0.644344, 0.000271, -0.156038, -0.224522, 0.604116, -0.476875, -0.691546, 0.075292, -0.306387, 0.728644, -0.513669, -0.617544, 0.097953, 0.097953, 0.097953, 0.061547, 0.070602, 0.09497, 0.09497, 0.169169, 0.169169, 0.169169, 0.104055, 0.118423, 0.118423, 0.118423, 0.157401, 0.157401, 0.157401, 0.091593, 0.170409, 0.170409, 0.170409]"
O=C(CCC1CC=CO1)Nc1nc(C2=c3ccccc3=NC2)cs1,"[-0.583631, 0.625001, -0.273744, -0.184915, 0.217584, -0.165738, -0.260326, 0.048708, -0.314412, -0.419737, 0.344028, -0.491117, 0.182195, 0.035358, -0.034691, -0.108673, -0.104109, -0.045341, -0.187081, 0.257634, -0.564602, -0.048218, -0.260149, 0.070829, 0.138874, 0.138874, 0.090875, 0.090875, 0.050933, 0.094931, 0.094931, 0.135435, 0.122635, 0.387348, 0.116165, 0.114812, 0.114986, 0.12444, 0.131046, 0.131046, 0.18694]"
CCC(C(=O)OC(C)C)n1c(C(C)C)ccc(C#N)c1=O,"[-0.32381, -0.115843, -0.029185, 0.575123, -0.580017, -0.275662, 0.304405, -0.398594, -0.413064, -0.135888, 0.235692, 0.053932, -0.358881, -0.3613, -0.244441, 0.014492, -0.151511, 0.345641, -0.533199, 0.494328, -0.630825, 0.106761, 0.110588, 0.105044, 0.082841, 0.099018, 0.141285, 0.048555, 0.125753, 0.124955, 0.121369, 0.118072, 0.134047, 0.128864, 0.054781, 0.120422, 0.114582, 0.124694, 0.111996, 0.123751, 0.11897, 0.156405, 0.155852]"
COc1c(N)cc(C)cc1-n1nc2ccccc2n1,"[-0.132503, -0.268748, 0.068073, 0.217023, -0.691807, -0.276432, 0.184767, -0.370256, -0.265634, 0.04489, 0.313454, -0.355521, 0.128595, -0.153594, -0.090412, -0.090412, -0.153594, 0.128595, -0.355521, 0.101951, 0.101951, 0.101951, 0.354509, 0.354509, 0.135609, 0.121438, 0.121438, 0.121438, 0.112798, 0.129296, 0.116427, 0.116427, 0.129296]"
CSc1nc(N)c(I)c(N)n1,"[-0.343216, -0.068158, 0.391746, -0.562577, 0.498786, -0.637457, -0.272261, -0.046027, 0.490717, -0.805842, -0.554363, 0.145562, 0.145562, 0.145562, 0.367992, 0.367992, 0.367992, 0.367992]"
COc1cc(OC)nc(Sc2cccc(C)c2C(=O)[O-])n1,"[-0.127247, -0.222686, 0.48876, -0.457459, 0.48876, -0.222686, -0.127247, -0.532241, 0.401116, -0.096868, 0.045481, -0.127786, -0.087272, -0.154075, 0.146941, -0.372828, -0.152175, 0.701747, -0.810469, -0.810662, -0.532241, 0.110702, 0.110702, 0.110702, 0.183766, 0.110702, 0.110702, 0.110702, 0.116492, 0.113283, 0.11301, 0.123457, 0.123457, 0.123457]"
CC(=O)c1c(C)oc(N)c1-c1ccccc1C(F)(F)F,"[-0.466216, 0.566031, -0.599577, -0.236979, 0.295836, -0.417337, -0.233477, 0.38615, -0.7093, -0.226062, 0.130913, -0.139686, -0.067952, -0.096464, -0.088923, -0.191634, 0.774825, -0.257638, -0.257638, -0.257638, 0.147465, 0.147465, 0.147465, 0.14424, 0.14424, 0.14424, 0.373442, 0.373442, 0.121166, 0.111535, 0.116516, 0.121551]"
CN(c1ccccc1)c1nc(=O)[nH]c2ccccc12,"[-0.211544, -0.169603, 0.176998, -0.183441, -0.074198, -0.115818, -0.080999, -0.180867, 0.392388, -0.6035, 0.72103, -0.750076, -0.414892, 0.256508, -0.207036, -0.044724, -0.121655, -0.079176, -0.133398, 0.112961, 0.112961, 0.112961, 0.128257, 0.110665, 0.110737, 0.110665, 0.128257, 0.397671, 0.148586, 0.11991, 0.119099, 0.111271]"
CCc1cc(C([NH3+])CO)cc(CC)c1I,"[-0.315599, -0.117428, 0.09613, -0.204776, 0.041694, 0.105618, -0.471143, 0.054002, -0.61254, -0.204776, 0.09613, -0.117428, -0.315599, -0.056517, -0.080854, 0.10139, 0.10139, 0.10139, 0.080723, 0.080723, 0.129272, 0.106256, 0.397263, 0.397263, 0.397263, 0.081616, 0.081616, 0.452034, 0.129272, 0.080723, 0.080723, 0.10139, 0.10139, 0.10139]"
COc1ccc(C(C(=O)[O-])C(C(=O)[O-])c2ccccc2)cc1,"[-0.128115, -0.261124, 0.254999, -0.233995, -0.115806, 0.059174, -0.153195, 0.709786, -0.825798, -0.824184, -0.164417, 0.709786, -0.825798, -0.824184, 0.0998, -0.149373, -0.100941, -0.119888, -0.100941, -0.149373, -0.115806, -0.233995, 0.104804, 0.104804, 0.104804, 0.127534, 0.112296, 0.082781, 0.082781, 0.110532, 0.104512, 0.103669, 0.104512, 0.110532, 0.112296, 0.127534]"
CC12C[NH+]3CC(C)(C[NH+](C1)C3c1cc3ccccc3nc1Cl)C2=O,"[-0.37759, 0.060167, -0.115594, -0.035337, -0.115594, 0.060167, -0.37759, -0.115594, -0.035337, -0.115594, 0.136904, -0.101131, -0.071605, 0.031845, -0.12418, -0.085079, -0.055972, -0.167274, 0.232167, -0.42818, 0.281764, -0.081643, 0.399601, -0.44148, 0.134932, 0.134932, 0.134932, 0.16521, 0.16521, 0.356698, 0.16521, 0.16521, 0.134932, 0.134932, 0.134932, 0.16521, 0.16521, 0.356698, 0.16521, 0.16521, 0.139916, 0.148463, 0.136332, 0.117706, 0.123847, 0.131233]"
Cc1nn(Cc2cccnc2)c(C(F)(F)F)c1C#N,"[-0.394693, 0.261222, -0.357348, 0.202228, -0.113607, 0.032145, -0.070984, -0.134274, 0.10399, -0.419993, 0.056651, -0.118242, 0.762046, -0.226234, -0.241271, -0.24118, -0.121693, 0.343645, -0.495876, 0.146857, 0.146857, 0.146857, 0.139631, 0.139631, 0.11718, 0.133056, 0.099069, 0.104329]"
O=C1N(CNc2c(=O)[nH]c(C)c(CC)c2)C(=O)c2c1cccc2,"[-0.530389, 0.528002, -0.262055, 0.132522, -0.427222, 0.061371, 0.480538, -0.731128, -0.348882, 0.233313, -0.402817, -0.034972, -0.096543, -0.322994, -0.19971, 0.528002, -0.530389, -0.077675, -0.077675, -0.069745, -0.068333, -0.068333, -0.069745, 0.092056, 0.092056, 0.266904, 0.371055, 0.135991, 0.135991, 0.135991, 0.078509, 0.078509, 0.101699, 0.101699, 0.101699, 0.14288, 0.135304, 0.124605, 0.124605, 0.135304]"
Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1Br,"[-0.424665, 0.351012, -0.34041, 0.459727, -0.509441, 0.151265, 0.748533, -0.235559, -0.235559, -0.235559, -0.314253, -0.009569, 0.508831, -0.577699, -0.21323, -0.037241, 0.162382, 0.162382, 0.162382, 0.426674]"
S=c1n(/N=C/C(=C\c2ccccc2)C)c(C)n[nH]1,"[-0.73696, 0.326256, 0.017131, -0.239365, 0.086621, 0.097739, -0.141287, 0.095564, -0.147067, -0.093619, -0.10089, -0.093619, -0.147067, -0.370975, 0.340021, -0.428105, -0.364846, -0.138638, 0.105309, 0.130522, 0.113436, 0.11148, 0.108423, 0.11148, 0.113436, 0.121128, 0.121128, 0.121128, 0.162382, 0.162382, 0.162382, 0.394489]"
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,"[-0.384132, 0.179057, -0.121573, -0.088704, -0.227428, -0.234457, 1.313332, -0.776127, -0.776127, -0.820767, 0.431945, -0.610648, -0.127486, 0.170409, -0.183585, -0.080224, -0.11872, -0.080224, -0.183585, -0.023037, -0.248286, 0.145767, 0.145767, 0.145767, 0.106006, 0.106006, 0.106006, 0.14479, 0.14479, 0.121072, 0.112376, 0.108032, 0.112376, 0.121072, 0.123513, 0.123513, 0.123513]"
OC(c1ccccc1)(c1cccnc1)C(Cl)(Cl)Cl,"[-0.577999, 0.203271, 0.000637, -0.123741, -0.089482, -0.091877, -0.089482, -0.123741, -0.028926, -0.066581, -0.13059, 0.109927, -0.424711, 0.090166, 0.237468, -0.10394, -0.10394, -0.10394, 0.437903, 0.106771, 0.111362, 0.105932, 0.111362, 0.106771, 0.11991, 0.129181, 0.092892, 0.095397]"
NC(=O)C(Nc1ncnc2c1oc1ccccc21)C1CCOC1,"[-0.672663, 0.601147, -0.698381, 0.00265, -0.361236, 0.346905, -0.489049, 0.269214, -0.503656, 0.168872, 0.017768, -0.177547, 0.218257, -0.201275, -0.062953, -0.121445, -0.092493, -0.081532, -0.026562, -0.184795, 0.084351, -0.377087, 0.043509, 0.383485, 0.383485, 0.094024, 0.348765, 0.089865, 0.149007, 0.112457, 0.115206, 0.121081, 0.083143, 0.091248, 0.091248, 0.055689, 0.055689, 0.061803, 0.061803]"
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,"[-0.545078, 0.430055, -0.004151, -0.262076, -0.077667, 0.242457, -0.634578, -0.246934, -0.042693, -0.061221, 0.232775, -0.645648, -0.239174, -0.060832, 0.1405, -0.393977, -0.181133, -0.113744, -0.186638, 0.117361, 0.072082, -0.631683, -0.392092, -0.211411, 0.150923, 0.150923, 0.090494, 0.0506, 0.386744, 0.098187, 0.098187, 0.058021, 0.044734, 0.429214, 0.095769, 0.095769, 0.057658, 0.117426, 0.117426, 0.117426, 0.079128, 0.079128, 0.071085, 0.071085, 0.082767, 0.082767, 0.054316, 0.054316, 0.417856, 0.110889, 0.110889, 0.110889, 0.105441, 0.105441]"
O=C(OCc1nc2sccn2c1Br)C1CC1,"[-0.62499, 0.640782, -0.300752, 0.034677, 0.111426, -0.535056, 0.229975, 0.083376, -0.213527, -0.022512, -0.013457, 0.016016, -0.031204, -0.17273, -0.198887, -0.198887, 0.098003, 0.098003, 0.203398, 0.166295, 0.131366, 0.124672, 0.124672, 0.124672, 0.124672]"
CSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,"[-0.341664, -0.016674, 0.308243, -0.470133, 0.247146, -0.174029, -0.055391, -0.109418, -0.074314, -0.150923, 0.517747, -0.605534, -0.184113, 0.146242, -0.236062, 0.082227, -0.383647, 0.395048, -0.427263, -0.438016, -0.288589, 0.149249, 0.149249, 0.149249, 0.128044, 0.117605, 0.117262, 0.108964, 0.068897, 0.09516, 0.09516, 0.066724, 0.066724, 0.124925, 0.124925, 0.124925, 0.124925, 0.124925, 0.124925, 0.098638, 0.098638]"
COc1ccc(OCc2nn3c(=O)c4ccccc4nc3n2N)cc1,"[-0.128477, -0.261029, 0.234093, -0.20368, -0.198069, 0.2331, -0.264969, -0.025803, 0.293289, -0.392595, -0.026675, 0.509544, -0.613794, -0.161303, -0.075991, -0.113113, -0.050922, -0.179307, 0.259952, -0.553084, 0.378089, 0.031719, -0.557272, -0.198069, -0.20368, 0.104486, 0.104486, 0.104486, 0.130717, 0.135444, 0.124467, 0.124467, 0.117685, 0.119565, 0.119358, 0.129103, 0.343809, 0.343809, 0.135444, 0.130717]"
O=C(NC(O)C(=O)[O-])c1c(Cl)cccc1Cl,"[-0.639167, 0.572638, -0.461799, 0.249749, -0.626538, 0.666219, -0.763866, -0.802638, -0.169757, 0.150267, -0.100381, -0.167919, -0.041999, -0.167919, 0.150267, -0.100381, 0.33606, 0.061092, 0.433512, 0.145308, 0.131943, 0.145308]"
CCc1c(C)nc2n(c1=O)C[NH+](CCO)CN2c1cccc(C)c1C,"[-0.323791, -0.076955, -0.206101, 0.330431, -0.399662, -0.533357, 0.444118, -0.196184, 0.50325, -0.637295, 0.061656, -0.043062, -0.092209, 0.105558, -0.633879, 0.040223, -0.216482, 0.114381, -0.182157, -0.095908, -0.163214, 0.114122, -0.370583, 0.029893, -0.361675, 0.102824, 0.102824, 0.102824, 0.077776, 0.077776, 0.13786, 0.13786, 0.13786, 0.144372, 0.144372, 0.348136, 0.13784, 0.13784, 0.077542, 0.077542, 0.453003, 0.14844, 0.14844, 0.130117, 0.112344, 0.110985, 0.121189, 0.121189, 0.121189, 0.12558, 0.12558, 0.12558]"
COc1cc(OC)c(-c2cc(C(C)=O)c(C)s2)cc1OC,"[-0.1305, -0.206271, 0.191106, -0.361016, 0.245511, -0.226815, -0.126417, -0.066091, 0.025582, -0.194095, -0.142562, 0.577183, -0.479265, -0.601712, 0.104135, -0.373567, 0.016998, -0.20376, 0.10904, -0.288583, -0.127918, 0.105005, 0.105005, 0.105005, 0.145075, 0.108558, 0.108558, 0.108558, 0.140386, 0.15508, 0.15508, 0.15508, 0.138043, 0.138043, 0.138043, 0.138486, 0.105005, 0.105005, 0.105005]"
CCOC(=O)C=C(N1CCC[C@@H]1C(=O)[O-])C(F)(F)F,"[-0.37236, 0.130679, -0.325937, 0.637524, -0.653713, -0.466561, 0.064034, -0.058952, -0.013596, -0.134056, -0.148289, -0.021502, 0.677208, -0.781004, -0.823896, 0.750612, -0.23894, -0.23894, -0.23894, 0.117217, 0.117217, 0.117217, 0.066226, 0.066226, 0.153192, 0.084708, 0.084708, 0.087875, 0.087875, 0.089778, 0.089778, 0.094609]"
CC(=O)OCC1OC2C(Oc3nc(=O)ccn32)C1OC(C)=O,"[-0.513613, 0.725472, -0.632226, -0.296918, 0.0119, 0.121006, -0.348825, 0.211849, 0.049065, -0.255196, 0.55103, -0.622019, 0.632436, -0.692807, -0.342868, 0.120799, -0.140923, 0.094586, -0.309927, 0.730276, -0.514893, -0.616504, 0.169095, 0.169095, 0.169095, 0.103162, 0.103162, 0.106946, 0.098368, 0.137015, 0.171358, 0.1754, 0.1159, 0.173234, 0.173234, 0.173234]"
O(c1ccc(CNc2ncnc(-c3occc3)c2N(C)C)cc1)C,"[-0.254176, 0.259679, -0.24036, -0.111632, 0.039873, -0.002881, -0.333989, 0.365175, -0.517899, 0.290918, -0.540473, 0.165335, 0.144619, -0.174822, 0.019319, -0.201357, -0.228472, -0.029703, -0.121533, -0.224758, -0.227751, -0.120811, -0.223952, -0.126304, 0.129397, 0.119779, 0.075033, 0.07388, 0.303206, 0.08733, 0.136606, 0.151299, 0.166612, 0.083753, 0.105647, 0.106759, 0.07975, 0.108992, 0.106481, 0.11329, 0.131605, 0.112581, 0.101702, 0.102253]"
Cc1csc(CC(=O)Cc2ccc(Cl)cc2Cl)n1,"[-0.39217, 0.290774, -0.297373, 0.050706, 0.231227, -0.335774, 0.560106, -0.551375, -0.306289, 0.045487, -0.107201, -0.165537, 0.174505, -0.130898, -0.227367, 0.112805, -0.103289, -0.485512, 0.131946, 0.131946, 0.131946, 0.191298, 0.162493, 0.162493, 0.141177, 0.141177, 0.13813, 0.141037, 0.163533]"
CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)[O-])CCC13,"[-0.425743, 0.415358, -0.425743, -0.668879, -0.048395, -0.145622, -0.166915, 0.102016, 0.00604, -0.417789, 0.145327, -0.255111, 0.165388, -0.611479, 0.642655, -0.788819, -0.79033, -0.190413, -0.147009, -0.055325, 0.12189, 0.12189, 0.12189, 0.12189, 0.12189, 0.12189, 0.423038, 0.105108, 0.087255, 0.087255, 0.084476, 0.084476, 0.03459, 0.105677, 0.105677, 0.400942, 0.095116, 0.095116, 0.07954, 0.07954, 0.061638]"
C#CCN1C(=[NH2+])[C@@H](c2ccccc2Br)N=C1C,"[-0.364688, -0.009229, -0.01609, -0.164119, 0.418902, -0.541845, 0.022848, 0.022956, -0.118398, -0.091298, -0.066171, -0.141385, 0.060871, -0.096379, -0.53271, 0.433337, -0.44241, 0.282836, 0.160309, 0.159426, 0.42086, 0.408288, 0.18052, 0.131667, 0.115061, 0.122341, 0.133911, 0.174681, 0.16908, 0.166829]"
CN(Cc1cc(CC2CC([NH3+])C2(C)C)no1)c1ccccc1,"[-0.225722, -0.181104, -0.109185, 0.253274, -0.34826, 0.264032, -0.212426, -0.009083, -0.244039, 0.154748, -0.462681, 0.153788, -0.395336, -0.395336, -0.372563, -0.095514, 0.170605, -0.199263, -0.083902, -0.131174, -0.083902, -0.199263, 0.104479, 0.104479, 0.104479, 0.109039, 0.109039, 0.184891, 0.110942, 0.110942, 0.06905, 0.10663, 0.10663, 0.076817, 0.393191, 0.393191, 0.393191, 0.118456, 0.118456, 0.118456, 0.118456, 0.118456, 0.118456, 0.121659, 0.107827, 0.105606, 0.107827, 0.121659]"
O(c1c(OC)cc2c(c1)N=C(N)C21CCCCC1)C,"[-0.244662, 0.154465, 0.125452, -0.255434, -0.122179, -0.247634, -0.042504, 0.202973, -0.317002, -0.697108, 0.450567, -0.632009, 0.035118, -0.16165, -0.116633, -0.12829, -0.116633, -0.16165, -0.120806, 0.105981, 0.105981, 0.105981, 0.110029, 0.134759, 0.381016, 0.381016, 0.082508, 0.082508, 0.071191, 0.071191, 0.069058, 0.069058, 0.071191, 0.071191, 0.082508, 0.082508, 0.105981, 0.105981, 0.105981]"
CC1=CC(C)(C)Nc2c(C(=O)N3CC[NH+](C)CC3)cc(C)cc21,"[-0.3679, 0.115311, -0.250993, 0.363277, -0.416637, -0.416637, -0.444233, 0.175953, -0.175244, 0.527364, -0.669239, -0.153371, -0.054594, -0.067566, 0.038664, -0.247578, -0.067566, -0.054594, -0.170362, 0.125918, -0.366666, -0.181242, -0.040421, 0.1192, 0.1192, 0.1192, 0.122311, 0.120225, 0.120225, 0.120225, 0.120225, 0.120225, 0.120225, 0.284784, 0.104066, 0.104066, 0.135924, 0.135924, 0.346023, 0.14369, 0.14369, 0.14369, 0.135924, 0.135924, 0.104066, 0.104066, 0.120025, 0.114404, 0.114404, 0.114404, 0.112023]"
O=C1O[C@@]2(C)[C@H](c3c1c(O)cc(OC)c3)C[C@H](O)[C@@H](O)C2,"[-0.678018, 0.642238, -0.369845, 0.336268, -0.428814, -0.098896, 0.135357, -0.307435, 0.403673, -0.514362, -0.412441, 0.335134, -0.216733, -0.133012, -0.309582, -0.210753, 0.199135, -0.645376, 0.193388, -0.637394, -0.292134, 0.133067, 0.133067, 0.133067, 0.100666, 0.468578, 0.178384, 0.112284, 0.112284, 0.112284, 0.140724, 0.101128, 0.101128, 0.045979, 0.424916, 0.046134, 0.442206, 0.111852, 0.111852]"
COc1cc(C)c(CCC(C)(C)C[NH3+])c(OC)c1,"[-0.126085, -0.254127, 0.287881, -0.356965, 0.150033, -0.362376, -0.106596, -0.140499, -0.182581, 0.195358, -0.397576, -0.397576, -0.024494, -0.441354, 0.233787, -0.19968, -0.130505, -0.391043, 0.105216, 0.105216, 0.105216, 0.123837, 0.119486, 0.119486, 0.119486, 0.07641, 0.07641, 0.07725, 0.07725, 0.116786, 0.116786, 0.116786, 0.116786, 0.116786, 0.116786, 0.098418, 0.098418, 0.396442, 0.396442, 0.396442, 0.103942, 0.103942, 0.103942, 0.140432]"
Cn1ccnc1-c1nc(C[NH3+])sc1C1CCCCC1,"[-0.228742, 0.055752, -0.131315, -0.030274, -0.552973, 0.217545, 0.061746, -0.417585, 0.171829, -0.013605, -0.425052, 0.057368, -0.044707, 0.012579, -0.160965, -0.121111, -0.12559, -0.121111, -0.160965, 0.128034, 0.128034, 0.128034, 0.156809, 0.125806, 0.142863, 0.142863, 0.399651, 0.399651, 0.399651, 0.073698, 0.076901, 0.076901, 0.071467, 0.071467, 0.069305, 0.069305, 0.071467, 0.071467, 0.076901, 0.076901]"
CC12CC(=O)CC1(C)c1c(nc3ccccc3c1N)C2,"[-0.381823, 0.167657, -0.338879, 0.592262, -0.609268, -0.340994, 0.148918, -0.392548, -0.205418, 0.27183, -0.603466, 0.225032, -0.180298, -0.082746, -0.11407, -0.124601, -0.084926, 0.278755, -0.629243, -0.260403, 0.113202, 0.113202, 0.113202, 0.140978, 0.140978, 0.144431, 0.144431, 0.118842, 0.118842, 0.118842, 0.113264, 0.11054, 0.108775, 0.122748, 0.360872, 0.360872, 0.110104, 0.110104]"
COCc1nc(-c2ccccn2)[nH]c(=O)c1CC1CC1,"[-0.133718, -0.282985, 0.009858, 0.23511, -0.53012, 0.381082, 0.152654, -0.157805, -0.020408, -0.140653, 0.117114, -0.41544, -0.370209, 0.554681, -0.663455, -0.132852, -0.159707, 0.002733, -0.24416, -0.24416, 0.096795, 0.096795, 0.096795, 0.08132, 0.08132, 0.143555, 0.128681, 0.132807, 0.097713, 0.388569, 0.090657, 0.090657, 0.07629, 0.110121, 0.110121, 0.110121, 0.110121]"
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(C)CCS3)C1,"[-0.36355, 0.124704, -0.295881, 0.62642, -0.615283, -0.142605, -0.132936, -0.142539, -0.022683, -0.132011, 0.510801, -0.694669, -0.039839, -0.154379, -0.123481, -0.02572, 0.145586, -0.223828, -0.146449, -0.224297, -0.018406, -0.159019, -0.114929, -0.041465, 0.118273, 0.118273, 0.118273, 0.071407, 0.071407, 0.114232, 0.087267, 0.087267, 0.094316, 0.094316, 0.076334, 0.076334, 0.123816, 0.123494, 0.128249, 0.107391, 0.107391, 0.107391, 0.084401, 0.084401, 0.116904, 0.116904, 0.08921, 0.08921]"
CCS(=O)(=O)c1noc(C(=O)N(C)c2ccccc2)c1N,"[-0.296097, -0.268936, 1.144919, -0.611545, -0.653045, -0.107884, -0.175185, 0.002733, -0.073312, 0.455941, -0.638152, -0.116691, -0.224909, 0.169319, -0.179558, -0.087218, -0.109964, -0.085192, -0.183854, 0.235962, -0.58294, 0.139123, 0.113953, 0.115658, 0.167535, 0.17505, 0.11288, 0.114501, 0.125974, 0.129622, 0.112919, 0.109176, 0.111662, 0.132585, 0.367489, 0.35748]"
COc1ccccc1S(=O)Cc1nccn1Cc1ccccc1,"[-0.126594, -0.218182, 0.244204, -0.232034, -0.044024, -0.128823, -0.070375, -0.178501, 0.607508, -0.695828, -0.340964, 0.302953, -0.551357, -0.034155, -0.119339, -0.005973, -0.077384, 0.078435, -0.146942, -0.086614, -0.108947, -0.086614, -0.146942, 0.108088, 0.108088, 0.108088, 0.146349, 0.119909, 0.11795, 0.120598, 0.160565, 0.160565, 0.126527, 0.159688, 0.09588, 0.09588, 0.105953, 0.109078, 0.108257, 0.109078, 0.105953]"
CC1CCCC(C)N1c1ncc(N)cc1Br,"[-0.38967, 0.17359, -0.177896, -0.114527, -0.177896, 0.17359, -0.38967, -0.314534, 0.260844, -0.4484, -0.012129, 0.270623, -0.712439, -0.221889, 0.011517, -0.081718, 0.109575, 0.109575, 0.109575, 0.028744, 0.076715, 0.076715, 0.071067, 0.071067, 0.076715, 0.076715, 0.028744, 0.109575, 0.109575, 0.109575, 0.10707, 0.363526, 0.363526, 0.152554]"
CCC([NH3+])C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,"[-0.330348, -0.139374, 0.058156, -0.432925, 0.459406, -0.620723, -0.095974, -0.221331, -0.160888, 0.412416, -0.5061, 0.266023, -0.18794, -0.130445, 0.129059, -0.245536, 0.583376, -0.669593, -0.395556, 0.112091, 0.112091, 0.112091, 0.104848, 0.104848, 0.12458, 0.393499, 0.393499, 0.393499, 0.123607, 0.123607, 0.123607, 0.141225, 0.141225, 0.158284, 0.186282, 0.379416]"
FC(F)(F)c1cc([N+]([O-])=O)c(N2CC(=O)N3[C@H](OCCC3)C2)cc1,"[-0.254166, 0.768774, -0.254166, -0.254166, -0.143766, -0.101091, -0.013121, 0.601232, -0.439204, -0.385106, 0.175519, -0.150743, -0.176516, 0.531682, -0.678486, -0.221835, 0.257231, -0.359304, 0.077291, -0.194685, 0.002591, -0.125362, -0.161559, -0.033864, 0.15487, 0.128939, 0.128939, 0.06228, 0.067497, 0.067497, 0.106694, 0.106694, 0.083345, 0.083345, 0.12025, 0.12025, 0.150565, 0.151655]"
COC(=O)c1cc(C)nc2nc(SCc3cnn(C)c3)[nH]c(=O)c12,"[-0.130818, -0.242504, 0.611244, -0.593971, 0.026766, -0.224634, 0.396453, -0.417795, -0.51638, 0.417292, -0.537839, 0.392315, -0.06851, -0.147513, -0.002049, -0.055904, -0.439288, 0.246357, -0.256972, -0.133623, -0.390517, 0.583376, -0.601948, -0.213283, 0.119025, 0.119025, 0.119025, 0.164135, 0.143176, 0.143176, 0.143176, 0.126372, 0.126372, 0.141868, 0.130376, 0.130376, 0.130376, 0.166979, 0.396289]"
COc1ccc(Cl)cc1C1(C)C[NH2+]CCOC1,"[-0.139987, -0.181941, 0.201602, -0.214379, -0.141373, 0.130838, -0.162019, -0.206297, -0.034605, 0.121031, -0.417911, -0.067801, -0.16566, -0.048242, 0.029347, -0.324606, -0.000707, 0.10866, 0.10866, 0.10866, 0.137118, 0.134061, 0.138882, 0.1259, 0.1259, 0.1259, 0.119668, 0.119668, 0.354556, 0.354556, 0.116959, 0.116959, 0.090954, 0.090954, 0.072346, 0.072346]"
Fc1c(C2=NC(C[NH3+])C(=O)Nc3c2cccc3)cccc1,"[-0.155911, 0.264522, -0.11053, 0.251134, -0.424412, -0.013719, 0.015913, -0.433942, 0.55032, -0.620077, -0.411716, 0.213009, -0.083723, -0.09445, -0.111369, -0.058611, -0.193456, -0.099101, -0.117189, -0.058154, -0.229496, 0.135029, 0.115781, 0.096128, 0.401195, 0.395265, 0.382346, 0.386302, 0.116256, 0.118802, 0.117715, 0.14509, 0.125004, 0.116292, 0.117385, 0.152368]"
CC1Sc2c(nc(Cc3ccccc3C(=O)[O-])[nH]c2=O)C1C,"[-0.370051, 0.069787, -0.116767, -0.209883, 0.251393, -0.527109, 0.445251, -0.275423, 0.098853, -0.145611, -0.091419, -0.100939, -0.111317, -0.10902, 0.689228, -0.725549, -0.800257, -0.387543, 0.567249, -0.692564, -0.012447, -0.349046, 0.11859, 0.11859, 0.11859, 0.086592, 0.129901, 0.129901, 0.114159, 0.110476, 0.111641, 0.116225, 0.312365, 0.093631, 0.114174, 0.114174, 0.114174]"
Clc1c2c(ccc1)-c1[nH]c(=O)c3nccn3c1C2,"[-0.122241, 0.101082, 0.020041, 0.001225, -0.140234, -0.073809, -0.168211, 0.104003, -0.330403, 0.501559, -0.674363, 0.11267, -0.493452, 0.015856, -0.103636, 0.057333, 0.063461, -0.232059, 0.130378, 0.120852, 0.133921, 0.378898, 0.138623, 0.172273, 0.143472, 0.142762]"
CCc1noc2nc(C)n(CC(=O)NCc3ccccn3)c(=O)c12,"[-0.315817, -0.12573, 0.267695, -0.318366, -0.087556, 0.415637, -0.546433, 0.484987, -0.454215, -0.156824, -0.182196, 0.575452, -0.675994, -0.37582, -0.052313, 0.249517, -0.197187, -0.029204, -0.155932, 0.097666, -0.40942, 0.548384, -0.587317, -0.321814, 0.108109, 0.108109, 0.108109, 0.104735, 0.104735, 0.166229, 0.166229, 0.166229, 0.157312, 0.157312, 0.307468, 0.107981, 0.107981, 0.14041, 0.123085, 0.127953, 0.090814]"
Cc1ccccc1S(=O)(=O)N(CC[NH3+])C(C)(C)C,"[-0.388409, 0.183295, -0.155824, -0.054087, -0.09835, -0.077493, -0.180487, 1.157488, -0.632676, -0.632676, -0.364922, -0.048511, 0.01857, -0.431875, 0.381045, -0.420668, -0.420668, -0.420668, 0.129152, 0.129152, 0.129152, 0.126594, 0.118856, 0.123708, 0.121859, 0.1045, 0.1045, 0.095736, 0.095736, 0.397641, 0.397641, 0.397641, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895]"
Nc1cccc(-c2c(Cl)ccc3cnccc23)c1,"[-0.730638, 0.3097, -0.24013, -0.073281, -0.204936, 0.088711, -0.042306, 0.123863, -0.120685, -0.150783, -0.106655, 0.016796, 0.086952, -0.431314, 0.087529, -0.177294, 0.074716, -0.275275, 0.353617, 0.353617, 0.124405, 0.108492, 0.109754, 0.139506, 0.127351, 0.097966, 0.095538, 0.123568, 0.131215]"
CCNC(=O)N1c2ccccc2COC12C(=O)N(C)c1ccccc12,"[-0.356694, 0.095708, -0.430927, 0.649203, -0.645789, -0.319677, 0.167644, -0.191158, -0.08022, -0.121063, -0.126374, -0.030455, 0.053088, -0.335121, 0.249896, 0.450711, -0.581245, -0.11724, -0.201723, 0.148332, -0.185887, -0.07296, -0.119246, -0.085741, -0.117056, 0.116404, 0.116404, 0.116404, 0.065568, 0.065568, 0.345666, 0.119435, 0.112186, 0.110468, 0.120245, 0.090679, 0.090679, 0.123965, 0.123965, 0.123965, 0.131583, 0.112186, 0.112482, 0.10614]"
[O-]C(=O)C(O)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C([O-])=O,"[-0.785313, 0.677026, -0.828946, 0.062746, -0.593773, 0.001209, -0.186629, -0.089855, 0.249893, -0.397269, -0.394097, -0.377286, 0.223881, -0.478498, -0.064442, 0.258177, -0.384543, -0.382079, -0.384221, -0.190821, 0.646506, -0.794122, -0.765669, 0.406414, 0.102377, 0.1102, 0.117001, 0.117114, 0.115608, 0.108609, 0.116414, 0.113071, 0.112642, 0.111434, 0.394851, 0.103709, 0.101609, 0.105803, 0.106981, 0.111195, 0.109985, 0.103862, 0.104851, 0.105122, 0.099275]"
Cc1ccc(Cc2c(C)nc(C)n(CC(C)(C)[NH3+])c2=O)cc1,"[-0.374781, 0.14775, -0.167037, -0.15493, 0.09405, -0.170197, -0.166189, 0.320495, -0.407112, -0.564756, 0.445164, -0.451394, -0.138881, -0.130569, 0.369833, -0.436759, -0.436759, -0.523264, 0.47007, -0.589443, -0.15493, -0.167037, 0.117327, 0.117327, 0.117327, 0.110741, 0.107074, 0.101025, 0.101025, 0.139034, 0.139034, 0.139034, 0.155003, 0.155003, 0.155003, 0.127392, 0.127392, 0.136971, 0.136971, 0.136971, 0.136971, 0.136971, 0.136971, 0.412763, 0.412763, 0.412763, 0.107074, 0.110741]"
Cn1ccnc1-c1nnc(NC(=O)C2CCCC(C)(C)C2)s1,"[-0.231516, 0.089179, -0.114575, -0.019962, -0.504464, 0.201566, 0.09329, -0.231682, -0.359827, 0.339085, -0.411888, 0.601587, -0.598324, -0.106458, -0.135414, -0.114312, -0.184149, 0.229584, -0.388573, -0.381652, -0.193786, 0.024308, 0.126264, 0.126264, 0.126264, 0.164647, 0.131934, 0.379806, 0.103453, 0.079218, 0.079218, 0.070373, 0.070373, 0.074789, 0.074789, 0.10525, 0.10525, 0.10525, 0.10525, 0.10525, 0.10525, 0.079544, 0.079544]"
C#CCN(Cc1ccc(F)cc1)C(=O)C(C)NC(N)=O,"[-0.388521, -0.012935, 0.005908, -0.148633, -0.076928, 0.053086, -0.106027, -0.228151, 0.295859, -0.171802, -0.228151, -0.106027, 0.47542, -0.647984, 0.099656, -0.38139, -0.486709, 0.76545, -0.778956, -0.778824, 0.277207, 0.121258, 0.121258, 0.104486, 0.104486, 0.11236, 0.14741, 0.14741, 0.11236, 0.088496, 0.127231, 0.127231, 0.127231, 0.35525, 0.385995, 0.385995]"
O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F,"[-0.472262, 1.091838, -0.472262, -0.642325, 1.091838, -0.472262, -0.472262, 0.221441, -0.139578, -0.139578, 0.308269, -0.145847, -0.145847, 0.221441, -0.139578, -0.139578, 0.446554]"
CN(c1ccc(C(N)=O)cc1)c1c(O)[nH]c2ccccc2c1=O,"[-0.219665, -0.0907, 0.20554, -0.213885, -0.077056, -0.119606, 0.616127, -0.710422, -0.753484, -0.077056, -0.213885, -0.185353, 0.450361, -0.511068, -0.390125, 0.229327, -0.204463, -0.061169, -0.118968, -0.082952, -0.124241, 0.369167, -0.654184, 0.110038, 0.110038, 0.110038, 0.117582, 0.115, 0.39146, 0.39146, 0.115, 0.117582, 0.485097, 0.398878, 0.144364, 0.11384, 0.111354, 0.106028]"
O=C(N=NC(=O)CC#N)c1c(N=NN(C)C)cccc1,"[-0.477092, 0.527449, -0.117883, -0.136952, 0.585911, -0.465627, -0.349353, 0.398768, -0.525535, -0.138906, 0.186451, -0.301073, -0.084035, 0.123266, -0.265583, -0.271956, -0.171111, -0.044964, -0.102737, -0.076861, 0.231294, 0.230593, 0.121688, 0.1234, 0.124094, 0.119161, 0.139978, 0.120139, 0.135499, 0.122006, 0.118055, 0.121917]"
CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1C(=O)[O-],"[-0.430078, 0.453079, -0.430078, -0.430078, -0.346219, 0.69338, -0.664757, -0.255968, -0.018465, -0.146266, -0.152513, -0.060771, 0.242684, -0.385432, -0.385432, -0.385432, -0.0373, 0.682254, -0.840292, -0.795103, 0.124982, 0.124982, 0.124982, 0.124982, 0.124982, 0.124982, 0.124982, 0.124982, 0.124982, 0.07904, 0.07904, 0.076516, 0.076516, 0.078105, 0.078105, 0.062706, 0.107733, 0.107733, 0.107733, 0.107733, 0.107733, 0.107733, 0.107733, 0.107733, 0.107733, 0.068326]"
CCOC(=O)c1c(NCc2cccs2)ccn1C,"[-0.36315, 0.127325, -0.273173, 0.561393, -0.647423, -0.200057, 0.190982, -0.415773, 0.003682, 0.006163, -0.192554, -0.120959, -0.206975, 0.039692, -0.339323, -0.035217, 0.076966, -0.226031, 0.118149, 0.11665, 0.117122, 0.06262, 0.065241, 0.280253, 0.097796, 0.094637, 0.13451, 0.124622, 0.159833, 0.148225, 0.143685, 0.123562, 0.114499, 0.113029]"
CCC(c1ccccc1)C([NH3+])c1c(F)cc(F)cc1F,"[-0.316577, -0.118836, -0.073755, 0.072527, -0.147737, -0.093473, -0.11083, -0.093473, -0.147737, 0.166069, -0.466518, -0.243544, 0.313077, -0.138066, -0.387746, 0.372393, -0.150744, -0.387746, 0.313077, -0.138066, 0.102237, 0.102237, 0.102237, 0.076856, 0.076856, 0.094612, 0.108535, 0.105765, 0.105794, 0.105765, 0.108535, 0.105913, 0.394941, 0.394941, 0.394941, 0.198769, 0.198769]"
CCn1cc(C2=Nn3c(C)nnc3SC2)c(C)n1,"[-0.350868, -0.007311, 0.196411, -0.076444, -0.175717, 0.280765, -0.301721, 0.059637, 0.35006, -0.422861, -0.423736, -0.390072, 0.182383, 0.007936, -0.235314, 0.247922, -0.389322, -0.471123, 0.116651, 0.116651, 0.116651, 0.09876, 0.09876, 0.15786, 0.155915, 0.155915, 0.155915, 0.16697, 0.16697, 0.137452, 0.137452, 0.137452]"
Cc1nn(C)c(C)c1-c1c(-c2ccccc2)[nH+]cn1C(CO)C(=O)[O-],"[-0.390142, 0.233791, -0.470741, 0.190101, -0.249781, 0.146601, -0.398168, -0.235485, 0.049763, 0.09067, 0.039528, -0.127273, -0.091231, -0.093435, -0.091231, -0.127273, -0.231306, 0.150313, -0.011881, -0.056936, 0.093208, -0.575202, 0.683202, -0.792297, -0.755337, 0.139977, 0.139977, 0.139977, 0.133427, 0.133427, 0.133427, 0.143971, 0.143971, 0.143971, 0.119655, 0.113809, 0.111898, 0.113809, 0.119655, 0.39453, 0.188541, 0.110136, 0.081245, 0.081245, 0.333895]"
CC(C)(C)OC(=O)N1CC2CCC2(NC(=O)OCc2ccccc2)C1,"[-0.432469, 0.45978, -0.432469, -0.432469, -0.360896, 0.688369, -0.677942, -0.224828, -0.037789, -0.063696, -0.157341, -0.228406, 0.270353, -0.514656, 0.748474, -0.672039, -0.35237, 0.032254, 0.05761, -0.146163, -0.09503, -0.102525, -0.09503, -0.146163, -0.084877, 0.125457, 0.125457, 0.125457, 0.125457, 0.125457, 0.125457, 0.125457, 0.125457, 0.125457, 0.079158, 0.079158, 0.085051, 0.082983, 0.082983, 0.0967, 0.0967, 0.366567, 0.081768, 0.081768, 0.115773, 0.108817, 0.107846, 0.108817, 0.115773, 0.090671, 0.090671]"
O=C(OC)COc1c(C)c(C)c(C(=O)C(=C)CCC)cc1,"[-0.606448, 0.634657, -0.246738, -0.132981, -0.098577, -0.226373, 0.203918, 0.002422, -0.349002, 0.092664, -0.370746, -0.130018, 0.457002, -0.547596, 0.02662, -0.320105, -0.155328, -0.068163, -0.325702, -0.098492, -0.237243, 0.118288, 0.118288, 0.118288, 0.123888, 0.123888, 0.118289, 0.118289, 0.118289, 0.123499, 0.123499, 0.123499, 0.146779, 0.146779, 0.090657, 0.090657, 0.068104, 0.068104, 0.099609, 0.099609, 0.099609, 0.118657, 0.139663]"
CCS(=O)(=O)n1nc(-c2ccccc2)nc1N,"[-0.29482, -0.275276, 1.202641, -0.588145, -0.583622, -0.182157, -0.412634, 0.325852, 0.013605, -0.117884, -0.097574, -0.089594, -0.097351, -0.112739, -0.623214, 0.553238, -0.686277, 0.127234, 0.127234, 0.127234, 0.182763, 0.182763, 0.106881, 0.113693, 0.107688, 0.113693, 0.106881, 0.384945, 0.384945]"
COc1coc(C[NH+]2CCCCC2C(=O)NC(C)(C)C)cc1=O,"[-0.139274, -0.197323, 0.055625, -0.025113, -0.116501, 0.281296, -0.146854, -0.014295, -0.04771, -0.15068, -0.119699, -0.175579, -0.026987, 0.537729, -0.594585, -0.440688, 0.410072, -0.417704, -0.417704, -0.417704, -0.352958, 0.421333, -0.623675, 0.114564, 0.114564, 0.114564, 0.168088, 0.166208, 0.166208, 0.283137, 0.117253, 0.117253, 0.092808, 0.092808, 0.084018, 0.084018, 0.110041, 0.110041, 0.153055, 0.347621, 0.120028, 0.120028, 0.120028, 0.120028, 0.120028, 0.120028, 0.120028, 0.120028, 0.120028, 0.202478]"
O=C1OC(C)C(C(=O)OC)=C1NCc1ccccc1,"[-0.581388, 0.570829, -0.298721, 0.244547, -0.399898, -0.301869, 0.612658, -0.621196, -0.25127, -0.129576, 0.112169, -0.27351, -0.01705, 0.069267, -0.149471, -0.094597, -0.106283, -0.094876, -0.145465, 0.075515, 0.131695, 0.131317, 0.128017, 0.105937, 0.118119, 0.104206, 0.33696, 0.089947, 0.084175, 0.113503, 0.107246, 0.107661, 0.107461, 0.113943]"
CCC(C)C(C)[NH+](Cc1cnc2ncccn12)C1CC1,"[-0.32582, -0.102683, 0.017036, -0.375013, 0.125475, -0.402935, -0.046343, -0.089566, 0.047426, -0.026246, -0.572175, 0.433692, -0.469313, 0.160688, -0.206207, 0.06175, -0.020482, 0.063424, -0.250887, -0.249983, 0.103665, 0.102584, 0.100703, 0.071683, 0.071923, 0.060619, 0.115199, 0.11644, 0.113167, 0.098433, 0.140522, 0.139305, 0.129998, 0.314932, 0.111336, 0.149999, 0.161294, 0.117938, 0.156502, 0.16913, 0.133813, 0.14636, 0.135074, 0.130706, 0.13684]"
CC12C[NH+]3CC(C)(C[NH+](C1)C3C1(CO)CCCCC1)C2,"[-0.380803, 0.165894, -0.11677, -0.024487, -0.11677, 0.165894, -0.380803, -0.11677, -0.024487, -0.11677, 0.093252, 0.044909, 0.054621, -0.558586, -0.190488, -0.116447, -0.126424, -0.116447, -0.190488, -0.269404, 0.127848, 0.127848, 0.127848, 0.143291, 0.143291, 0.334437, 0.143291, 0.143291, 0.127848, 0.127848, 0.127848, 0.143291, 0.143291, 0.334437, 0.143291, 0.143291, 0.133035, 0.078845, 0.078845, 0.387423, 0.096868, 0.096868, 0.076374, 0.076374, 0.073205, 0.073205, 0.076374, 0.076374, 0.096868, 0.096868, 0.110781, 0.110781]"
CCOC(=O)c1ccc(-c2c(C)oc3cc(O)cc(C)c3c2=O)o1,"[-0.360114, 0.127389, -0.285153, 0.558537, -0.620441, 0.023752, -0.140165, -0.239805, 0.263022, -0.284789, 0.374767, -0.431179, -0.180096, 0.274895, -0.362492, 0.389538, -0.537298, -0.335003, 0.222712, -0.372891, -0.238818, 0.438292, -0.558265, -0.158952, 0.11557, 0.119636, 0.11721, 0.070937, 0.067509, 0.166473, 0.157958, 0.152624, 0.152917, 0.146399, 0.170905, 0.470627, 0.155735, 0.124178, 0.125002, 0.118876]"
CC(C)CCS(=O)(=O)c1ccccc1C(N)=O,"[-0.369671, 0.135126, -0.36667, -0.149338, -0.331347, 1.141351, -0.646272, -0.684125, -0.137945, -0.07861, -0.080297, -0.052132, -0.111861, -0.029106, 0.634619, -0.672142, -0.711288, 0.106677, 0.106677, 0.106677, 0.047142, 0.106677, 0.106677, 0.106677, 0.082903, 0.082903, 0.174251, 0.174251, 0.135973, 0.130299, 0.127146, 0.140485, 0.387145, 0.387145]"
CC([NH3+])c1cn2c(n1)sc1cc(Cl)cc(Cl)c21,"[-0.394759, 0.203384, -0.456919, 0.12265, -0.165209, -0.013873, 0.221443, -0.498031, 0.050735, 0.017924, -0.196981, 0.174647, -0.11854, -0.22543, 0.10236, -0.061927, 0.066417, 0.129327, 0.129327, 0.129327, 0.099585, 0.394476, 0.394476, 0.394476, 0.156942, 0.174394, 0.169781]"
CC1(C)Cc2c(Br)ccc(-n3nnnc3O)c2O1,"[-0.426974, 0.40312, -0.426974, -0.245342, -0.035816, 0.075158, -0.110458, -0.161674, -0.146396, 0.055926, 0.030075, -0.148169, -0.117647, -0.47298, 0.517007, -0.462023, 0.173342, -0.29467, 0.130149, 0.130149, 0.130149, 0.130149, 0.130149, 0.130149, 0.119, 0.119, 0.134981, 0.136533, 0.504083]"
C#Cc1cccc(N(C)CC(O)Cn2c(-c3ccccc3)noc2=O)c1,"[-0.37707, -0.025878, 0.130894, -0.167028, -0.066345, -0.201794, 0.183877, -0.141914, -0.229257, -0.108206, 0.215455, -0.643641, -0.087196, -0.19554, 0.298057, -0.004166, -0.116409, -0.080226, -0.060825, -0.080226, -0.116409, -0.330267, -0.140824, 0.645803, -0.559555, -0.236613, 0.272379, 0.111263, 0.108686, 0.124703, 0.109905, 0.109905, 0.109905, 0.097285, 0.097285, 0.049199, 0.374872, 0.110431, 0.110431, 0.128484, 0.115285, 0.100803, 0.115285, 0.128484, 0.120718]"
CCCc1nnc(/N=C(\[O-])c2cc(OC)c(Cl)c(OC)c2)s1,"[-0.326191, -0.059839, -0.188822, 0.204347, -0.348162, -0.467934, 0.369382, -0.662731, 0.58651, -0.659602, 0.015728, -0.276533, 0.231934, -0.226322, -0.124728, -0.075382, -0.104242, 0.231934, -0.226322, -0.124728, -0.276533, -0.071776, 0.101786, 0.101786, 0.101786, 0.069027, 0.069027, 0.105681, 0.105681, 0.129151, 0.111156, 0.111156, 0.111156, 0.111156, 0.111156, 0.111156, 0.129151]"
Nc1nc2cc3c(cc2n1C1CC[NH2+]C1)OCCO3,"[-0.713555, 0.533415, -0.703479, 0.165442, -0.286462, 0.135639, 0.138829, -0.289059, 0.08441, -0.184267, 0.145221, -0.216622, 0.010691, -0.187617, -0.064532, -0.277273, 0.024665, 0.021239, -0.27821, 0.380338, 0.380338, 0.151371, 0.152328, 0.084939, 0.105908, 0.105908, 0.10417, 0.10417, 0.374555, 0.374555, 0.128867, 0.128867, 0.091303, 0.091303, 0.091303, 0.091303]"
O=c1nc(Br)c(Br)c[nH]1,"[-0.703108, 0.714033, -0.538506, 0.303623, -0.06036, -0.085205, -0.062021, 0.143596, -0.311473, 0.185679, 0.41374]"
COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2,"[-0.134192, -0.301959, 0.046025, 0.010227, -0.545674, 1.19911, -0.645753, -0.645753, -0.096574, -0.090309, -0.100101, -0.004085, 0.210649, -0.164586, -0.408687, 0.61221, -0.709755, -0.309735, 0.105463, -0.358746, -0.138236, 0.092214, 0.092214, 0.092214, 0.061851, 0.061851, 0.086743, 0.086743, 0.364381, 0.136697, 0.13478, 0.159323, 0.368261, 0.140271, 0.140271, 0.085623, 0.122342, 0.122342, 0.122342]"
O=C1N[C@@H]([NH3+])N([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)C=C1C,"[-0.691221, 0.563889, -0.488819, 0.39495, -0.545669, -0.234448, 0.284657, -0.364127, 0.112803, 0.056935, -0.61106, 0.104733, -0.339614, 0.410062, -0.259259, -0.274982, 0.018206, -0.101035, -0.337218, 0.392519, 0.125844, 0.402923, 0.414156, 0.395925, 0.091235, 0.060325, 0.078937, 0.051254, 0.419174, 0.105673, 0.141628, 0.126419, 0.140835, 0.125517, 0.11628, 0.112575]"
O=C(N1[C@@H](C(=O)NCc2ccccc2)CCC1)C1=CCCC1,"[-0.688293, 0.508413, -0.169669, 0.004657, 0.526314, -0.650693, -0.405758, -0.005285, 0.074137, -0.147507, -0.095094, -0.105197, -0.096652, -0.149864, -0.148671, -0.13094, -0.020383, -0.063469, -0.118733, -0.11661, -0.109717, -0.141091, 0.098786, 0.339838, 0.080818, 0.07615, 0.115827, 0.104495, 0.107055, 0.106801, 0.112072, 0.096527, 0.093801, 0.082963, 0.092162, 0.071392, 0.078621, 0.121592, 0.079025, 0.078312, 0.0725, 0.073348, 0.084606, 0.083414]"
Cc1cc(N2CCOC3CCCCC23)ccc1CO,"[-0.367042, 0.122953, -0.277257, 0.181702, -0.204396, -0.067762, 0.054877, -0.375761, 0.176934, -0.185215, -0.122679, -0.114611, -0.185782, 0.056064, -0.236034, -0.132654, -0.042456, 0.111255, -0.617364, 0.118558, 0.118558, 0.118558, 0.11616, 0.082874, 0.082874, 0.066565, 0.066565, 0.03369, 0.083483, 0.083483, 0.07043, 0.07043, 0.067481, 0.067481, 0.080227, 0.080227, 0.066027, 0.114568, 0.097222, 0.052173, 0.052173, 0.43542]"
Nc1ccc(Br)c2c(N3CCCC3)nccc12,"[-0.699621, 0.260393, -0.220139, -0.124313, 0.051633, -0.175241, -0.075609, 0.323441, -0.225933, -0.012626, -0.144937, -0.133076, -0.004452, -0.447293, 0.072598, -0.188814, 0.01199, 0.363219, 0.363219, 0.138073, 0.12102, 0.054304, 0.054304, 0.075273, 0.075273, 0.075273, 0.075273, 0.054304, 0.054304, 0.091282, 0.136876]"
Cc1c(C(=O)N(C)C2(C#N)CCC2)oc2c1C(=O)CC(C)(C)C2,"[-0.355884, 0.137604, -0.018775, 0.458965, -0.606603, -0.160124, -0.227494, 0.201257, 0.292446, -0.504726, -0.195925, -0.124835, -0.195925, -0.140797, 0.303784, -0.256189, 0.530982, -0.584205, -0.334065, 0.258865, -0.392842, -0.392842, -0.286998, 0.129042, 0.129042, 0.129042, 0.119395, 0.119395, 0.119395, 0.113351, 0.113351, 0.087925, 0.087925, 0.113351, 0.113351, 0.128791, 0.128791, 0.114899, 0.114899, 0.114899, 0.114899, 0.114899, 0.114899, 0.136394, 0.136394]"
CN1CCCC(O)(C[NH2+]C2(c3ccccc3)CC2)C1=O,"[-0.217272, -0.089025, -0.027118, -0.153035, -0.234403, 0.225411, -0.585778, -0.093827, -0.228562, 0.211829, 0.012049, -0.131946, -0.094171, -0.096605, -0.094902, -0.133999, -0.271689, -0.273897, 0.438397, -0.657954, 0.115711, 0.115711, 0.115711, 0.083083, 0.083083, 0.101246, 0.101246, 0.1168, 0.1168, 0.43898, 0.13311, 0.13311, 0.346436, 0.346436, 0.12172, 0.110214, 0.110071, 0.110214, 0.12172, 0.143774, 0.143774, 0.143774, 0.143774]"
FC(F)(F)c1ccc([C@H]2OC(=O)C=C[C@H]2C)cc1,"[-0.258279, 0.761446, -0.258279, -0.258279, -0.139621, -0.085574, -0.126079, 0.056145, 0.141399, -0.323848, 0.665065, -0.654707, -0.316492, 0.021507, -0.008143, -0.354421, -0.126079, -0.085574, 0.129065, 0.126535, 0.074828, 0.168121, 0.139075, 0.101255, 0.118444, 0.118444, 0.118444, 0.126535, 0.129065]"
COC(=O)c1nc(Cl)c(NCC2CC2)nc1N,"[-0.122012, -0.277345, 0.567139, -0.605579, -0.11366, -0.341861, 0.14297, -0.11851, 0.34599, -0.328206, 0.005878, -0.02677, -0.237278, -0.240353, -0.553885, 0.445339, -0.635439, 0.108424, 0.119468, 0.105763, 0.338328, 0.067749, 0.070857, 0.093112, 0.114004, 0.111658, 0.109782, 0.113212, 0.357147, 0.38408]"
CCC[NH+]1CCC(N(C)S(=O)(=O)C2=Cc3ccccc3CC2)CC1,"[-0.322158, -0.104848, -0.044793, -0.021561, -0.030523, -0.211932, 0.12716, -0.299468, -0.22151, 1.136355, -0.655288, -0.655288, -0.123738, -0.071075, 0.038863, -0.125769, -0.107787, -0.071819, -0.160828, 0.087797, -0.160294, -0.138482, -0.211932, -0.030523, 0.106202, 0.106202, 0.106202, 0.084811, 0.084811, 0.108434, 0.108434, 0.333182, 0.11724, 0.11724, 0.112198, 0.112198, 0.070301, 0.116646, 0.116646, 0.116646, 0.135301, 0.121596, 0.110983, 0.113072, 0.118318, 0.101476, 0.101476, 0.100474, 0.100474, 0.112198, 0.112198, 0.11724, 0.11724]"
Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1,"[-0.381966, 0.192507, -0.151178, -0.070539, -0.143175, 1.210886, -0.652496, -0.652496, -0.52852, -0.028993, 0.116455, -0.390194, 0.133149, 0.112344, -0.521785, 0.167005, -0.406468, -0.070539, -0.151178, 0.127092, 0.127092, 0.127092, 0.127626, 0.124551, 0.362301, 0.095862, 0.095862, 0.083283, 0.129396, 0.129396, 0.129396, 0.162295, 0.143764, 0.124551, 0.127626]"
CC(=O)OC1c2c(ccc(Cl)c2Cl)NC2=NC(=O)CN12,"[-0.509749, 0.713672, -0.595707, -0.356934, 0.279378, -0.130419, 0.220505, -0.166242, -0.112431, 0.075698, -0.106702, 0.070366, -0.0615, -0.372309, 0.545957, -0.724305, 0.629296, -0.655798, -0.175677, -0.205357, 0.174168, 0.174168, 0.174168, 0.085793, 0.157919, 0.149637, 0.4125, 0.154953, 0.154953]"
COc1cc2c(c(OC)c1OC)C(O)CC2C[NH3+],"[-0.130291, -0.256089, 0.175136, -0.291362, 0.068346, -0.168045, 0.157526, -0.205533, -0.127487, 0.015799, -0.220089, -0.137064, 0.265497, -0.660706, -0.239374, -0.025859, 0.017829, -0.440371, 0.101031, 0.101031, 0.101031, 0.140295, 0.102156, 0.102156, 0.102156, 0.101924, 0.101924, 0.101924, 0.047852, 0.432746, 0.097765, 0.097765, 0.08483, 0.098641, 0.098641, 0.39609, 0.39609, 0.39609]"
COc1cccc([C@H]2N=C(C)N(CC(C)C)C2=[NH2+])c1,"[-0.129411, -0.247489, 0.277256, -0.24504, -0.050832, -0.186876, 0.083929, 0.014662, -0.528093, 0.438252, -0.439502, -0.162878, -0.069721, 0.099429, -0.365804, -0.365804, 0.431747, -0.541432, -0.271788, 0.106588, 0.106588, 0.106588, 0.132781, 0.1151, 0.116185, 0.17263, 0.165915, 0.165915, 0.165915, 0.11492, 0.11492, 0.055395, 0.110224, 0.110224, 0.110224, 0.110224, 0.110224, 0.110224, 0.40449, 0.40449, 0.149628]"
S(=O)(=O)(C1=CC=CC(C([O-])=O)C1)C(F)(F)F,"[0.900265, -0.543085, -0.560995, -0.127651, 0.006301, -0.139492, -0.008082, -0.114889, 0.713291, -0.827461, -0.795406, -0.157379, 0.564497, -0.217844, -0.203056, -0.208977, 0.149792, 0.132184, 0.110885, 0.121353, 0.10193, 0.103821]"
Cc1cc(C)c(C)c(C(=O)NCC(O)c2nccn2C)c1C,"[-0.365734, 0.09753, -0.229669, 0.09753, -0.365734, 0.069931, -0.365866, -0.181528, 0.573669, -0.69238, -0.385186, -0.041371, 0.169686, -0.607493, 0.190697, -0.529354, -0.052012, -0.136385, 0.062004, -0.236923, 0.069931, -0.365866, 0.117573, 0.117573, 0.117573, 0.111059, 0.117573, 0.117573, 0.117573, 0.119451, 0.119451, 0.119451, 0.340663, 0.088424, 0.088424, 0.080561, 0.433539, 0.124574, 0.14828, 0.128953, 0.128953, 0.128953, 0.119451, 0.119451, 0.119451]"
Cc1nc(C)n(Cc2occc2C[NH2+]CC(C)C)n1,"[-0.415727, 0.427245, -0.629771, 0.371118, -0.426025, 0.106615, -0.121418, 0.153015, -0.153082, 0.020614, -0.248819, -0.075543, -0.022625, -0.17689, -0.04686, 0.100525, -0.365036, -0.365036, -0.480277, 0.144779, 0.144779, 0.144779, 0.154007, 0.154007, 0.154007, 0.142537, 0.142537, 0.135002, 0.163555, 0.128715, 0.128715, 0.344749, 0.344749, 0.102087, 0.102087, 0.058959, 0.109656, 0.109656, 0.109656, 0.109656, 0.109656, 0.109656]"
O=C(N=[NH+]c1c2c(n(C)c1O)cccc2)COc1c(C)cccc1,"[-0.534665, 0.544798, -0.318207, 0.08796, 0.01788, -0.056795, 0.124042, -0.022197, -0.246103, 0.397018, -0.41349, -0.162527, -0.055147, -0.104652, -0.079961, -0.089552, -0.228183, 0.198014, 0.05065, -0.355756, -0.149465, -0.139819, -0.088891, -0.243288, 0.331544, 0.146212, 0.164056, 0.158362, 0.485413, 0.152551, 0.120219, 0.122299, 0.113765, 0.128092, 0.142021, 0.121311, 0.113004, 0.112704, 0.108897, 0.105433, 0.109362, 0.133091]"
CS(=O)(=O)Nc1cncc(OC2CC2)c1Cl,"[-0.575262, 1.335306, -0.642835, -0.642835, -0.535734, 0.188483, -0.018122, -0.366764, -0.051855, 0.181926, -0.265086, 0.165066, -0.26851, -0.26851, -0.030315, -0.056629, 0.225182, 0.225182, 0.225182, 0.353596, 0.10489, 0.117259, 0.082856, 0.129382, 0.129382, 0.129382, 0.129382]"
O=C(CCSc1ccccn1)Nc1nncn1Cc1ccccc1,"[-0.619832, 0.655678, -0.269558, -0.109052, -0.119201, 0.223591, -0.192617, -0.022178, -0.168345, 0.098518, -0.403065, -0.444446, 0.417664, -0.405963, -0.383348, 0.10001, -0.057429, -0.072815, 0.067526, -0.147275, -0.092902, -0.09589, -0.092902, -0.147275, 0.13295, 0.13295, 0.099221, 0.099221, 0.140787, 0.125018, 0.125054, 0.096225, 0.375292, 0.144957, 0.119994, 0.119994, 0.118963, 0.110924, 0.109672, 0.110924, 0.118963]"
Cc1ccn2c(C([NH3+])C(C)(C)C)c(C(C)(C)C)nc2c1,"[-0.375235, 0.196087, -0.213319, 0.002605, 0.005729, -0.059586, 0.082546, -0.448099, 0.217524, -0.399727, -0.399727, -0.399727, 0.127044, 0.227571, -0.37694, -0.37694, -0.37694, -0.580081, 0.296962, -0.274114, 0.126319, 0.126319, 0.126319, 0.140169, 0.121573, 0.092408, 0.386936, 0.386936, 0.386936, 0.11999, 0.11999, 0.11999, 0.11999, 0.11999, 0.11999, 0.11999, 0.11999, 0.11999, 0.111235, 0.111235, 0.111235, 0.111235, 0.111235, 0.111235, 0.111235, 0.111235, 0.111235, 0.149428]"
CCOC(=O)C(O)c1nc2c(s1)CC[NH+](C)C2,"[-0.365637, 0.126518, -0.268867, 0.583984, -0.594067, 0.061662, -0.581779, 0.149333, -0.432357, 0.142894, -0.04321, 0.0609, -0.168435, -0.035988, 0.041192, -0.246728, -0.088214, 0.120029, 0.120029, 0.120029, 0.074619, 0.074619, 0.135428, 0.444393, 0.125379, 0.125379, 0.126783, 0.126783, 0.343255, 0.145937, 0.145937, 0.145937, 0.142131, 0.142131]"
c1ccc(-c2nc(NCc3ccnc(OC4CCOC4)c3)no2)cc1,"[-0.070588, -0.092086, -0.10478, -0.02139, 0.397705, -0.565988, 0.495053, -0.396626, -0.011726, 0.152984, -0.239026, 0.122297, -0.48291, 0.442313, -0.306204, 0.188165, -0.219182, 0.084552, -0.361527, -0.007172, -0.306968, -0.456684, -0.091802, -0.093127, -0.095207, 0.1125, 0.119668, 0.117758, 0.341548, 0.085213, 0.085213, 0.142846, 0.098173, 0.059065, 0.105907, 0.105907, 0.058232, 0.058232, 0.077391, 0.077391, 0.157457, 0.117758, 0.119668]"
O=C1O[C@@](c2ccccc2)(Cn2ncc(=O)[nH]c2=O)CC1=C,"[-0.612769, 0.599447, -0.328478, 0.263354, 0.010119, -0.131618, -0.09036, -0.099587, -0.09036, -0.131618, -0.138549, -0.008043, -0.100295, -0.12315, 0.591369, -0.614732, -0.454999, 0.62464, -0.620984, -0.263527, -0.001859, -0.242391, 0.099313, 0.109763, 0.108009, 0.109763, 0.099313, 0.135884, 0.135884, 0.164532, 0.415452, 0.130291, 0.130291, 0.162947, 0.162947]"
S(c1c(OC)ccc(OC)c1)c1c2c(nc(N)nc2N)[nH]c1C,"[-0.077564, -0.014453, 0.187579, -0.278033, -0.126824, -0.183808, -0.212276, 0.247062, -0.251983, -0.129153, -0.241783, -0.124013, -0.266588, 0.376991, -0.698701, 0.623407, -0.731396, -0.707463, 0.497251, -0.644569, -0.341554, 0.226551, -0.387874, 0.102704, 0.102704, 0.102704, 0.140108, 0.131859, 0.105144, 0.105144, 0.105144, 0.136921, 0.371774, 0.371774, 0.357646, 0.357646, 0.375645, 0.130759, 0.130759, 0.130759]"
COc1ccc2c(c1)C(n1cc(-c3nccn3C)nn1)CC(C)(C)O2,"[-0.122732, -0.259463, 0.244025, -0.213506, -0.181253, 0.204755, -0.065049, -0.24966, 0.092259, 0.15287, -0.122231, 0.065658, 0.22698, -0.557051, -0.030772, -0.12019, 0.051055, -0.232734, -0.330128, -0.170605, -0.284505, 0.398264, -0.427181, -0.427181, -0.334666, 0.10299, 0.10299, 0.10299, 0.131503, 0.132011, 0.137226, 0.118501, 0.192405, 0.12852, 0.153978, 0.130125, 0.130125, 0.130125, 0.11388, 0.11388, 0.128632, 0.128632, 0.128632, 0.128632, 0.128632, 0.128632]"
Nc1ccc2cnn(C(=O)c3[nH]nc4c3C[NH2+]CC4)c2c1,"[-0.673022, 0.33797, -0.242641, -0.088011, -0.074472, 0.006268, -0.300308, -0.005381, 0.474569, -0.542363, -0.021186, -0.083651, -0.34655, 0.146881, -0.075178, -0.016289, -0.182351, 0.003601, -0.201465, 0.145492, -0.327905, 0.372968, 0.372968, 0.130703, 0.122043, 0.147443, 0.328294, 0.121998, 0.121998, 0.369223, 0.369223, 0.113376, 0.113376, 0.121053, 0.121053, 0.140272]"
s1ncc2nc(SC)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,"[0.149833, -0.450545, 0.063584, 0.090954, -0.499671, 0.245414, -0.026874, -0.339768, -0.107353, 0.248391, -0.343023, 0.125151, 0.090822, -0.634693, 0.125151, -0.615878, 0.111791, -0.589615, 0.015612, 0.152211, 0.151851, 0.151851, 0.151851, 0.084168, 0.069082, 0.059151, 0.059151, 0.440585, 0.069082, 0.416154, 0.085174, 0.450408]"
Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,"[-0.220292, -0.153864, 0.426222, -0.620505, -0.361275, -0.111775, 0.044335, -0.090745, -0.227979, 0.303247, -0.169184, -0.227692, -0.098199, 0.514089, -0.656287, -0.179133, -0.20047, 0.607356, -0.657805, 0.133277, 0.133277, 0.133277, 0.382839, 0.382839, 0.121656, 0.153574, 0.153574, 0.121656, 0.121329, 0.121329, 0.121329]"
COCCNC(=O)N[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2,"[-0.128992, -0.298472, 0.038438, -9.9e-05, -0.508332, 0.706464, -0.70469, -0.539777, 0.305256, -0.241536, 0.054027, -0.199347, 0.054027, -0.241741, 0.28361, -0.300604, -0.241741, -0.29061, -0.241536, 0.091827, 0.091827, 0.091827, 0.066288, 0.066288, 0.071549, 0.071549, 0.338153, 0.360581, 0.090522, 0.090522, 0.061512, 0.079676, 0.079676, 0.061512, 0.097892, 0.097892, 0.097892, 0.097892, 0.104866, 0.104866, 0.090522, 0.090522]"
O=C1OCC(CO)(c2ccccc2)N1c1ccccc1,"[-0.64555, 0.687356, -0.316939, 0.015422, 0.142851, 0.048566, -0.573095, 0.013883, -0.134554, -0.087959, -0.104798, -0.087959, -0.134554, -0.262814, 0.210576, -0.194934, -0.077091, -0.122913, -0.077091, -0.194934, 0.102791, 0.102791, 0.074596, 0.074596, 0.440127, 0.108734, 0.107902, 0.108283, 0.107902, 0.108734, 0.116213, 0.110342, 0.106965, 0.110342, 0.116213]"
COC(=O)c1ccoc1Cn1nnn(-c2ccccc2)c1=O,"[-0.130238, -0.232986, 0.627339, -0.617999, -0.213482, -0.199321, 0.034502, -0.147648, 0.23421, -0.122281, -0.039769, -0.124223, -0.094568, -0.054183, 0.170681, -0.178608, -0.073437, -0.104596, -0.073437, -0.178608, 0.52773, -0.563003, 0.112896, 0.112896, 0.112896, 0.162239, 0.146923, 0.15168, 0.15168, 0.127812, 0.118278, 0.110533, 0.118278, 0.127812]"
CC(C)c1cc(-c2nn3c(-c4ccsc4)nnc3s2)n(C)n1,"[-0.356886, 0.080407, -0.357854, 0.181117, -0.282549, 0.046967, 0.12774, -0.205001, 0.067909, 0.242386, 0.002537, -0.133663, -0.185662, 0.137273, -0.216396, -0.34366, -0.366765, 0.192928, 0.08764, 0.215101, -0.26767, -0.433425, 0.109113, 0.109113, 0.109113, 0.064189, 0.109113, 0.109113, 0.109113, 0.169972, 0.13198, 0.174426, 0.159094, 0.13773, 0.13773, 0.13773]"
P([O-])([O-])(=O)OC(=O)C(O)COP([O-])([O-])=O,"[1.568612, -1.034817, -1.034817, -1.025121, -0.482197, 0.606015, -0.582276, 0.080462, -0.562827, 0.069406, -0.530403, 1.543498, -1.058664, -1.058664, -1.053772, 0.068549, 0.378755, 0.054129, 0.054129]"
P(=O)(c1ccccc1)(c1ccccc1)CC(=O)N1CCCCC1,"[0.920737, -0.75814, -0.170063, -0.076076, -0.096134, -0.078944, -0.096134, -0.076076, -0.170063, -0.076076, -0.096134, -0.078944, -0.096134, -0.076076, -0.4965, 0.542055, -0.617833, -0.168246, -0.016474, -0.145681, -0.123935, -0.145681, -0.016474, 0.111686, 0.113525, 0.111721, 0.113525, 0.111686, 0.111686, 0.113525, 0.111721, 0.113525, 0.111686, 0.163364, 0.163364, 0.075185, 0.075185, 0.080986, 0.080986, 0.068664, 0.068664, 0.080986, 0.080986, 0.075185, 0.075185]"
Cc1csc2nc(C(F)(F)F)c(Br)n12,"[-0.401487, 0.252575, -0.29144, 0.097963, 0.238536, -0.462705, -0.095716, 0.783258, -0.255467, -0.255467, -0.255467, 0.084613, -0.010619, -0.069289, 0.143763, 0.143763, 0.143763, 0.209424]"
O=C(N1CC[NH+](CCN2C(C)=CC(=C(C#N)C#N)C=C2C)CC1)C,"[-0.693361, 0.605391, -0.171571, -0.056224, -0.076426, 0.00202, -0.086777, -0.0873, -0.054304, 0.296399, -0.433331, -0.275292, 0.187436, -0.212814, 0.352016, -0.609539, 0.350261, -0.607547, -0.278756, 0.296164, -0.429692, -0.086943, -0.063053, -0.488981, 0.112151, 0.106664, 0.138502, 0.143633, 0.325972, 0.136871, 0.131302, 0.130268, 0.142973, 0.15396, 0.160922, 0.161876, 0.146781, 0.150562, 0.16088, 0.152469, 0.160856, 0.148894, 0.144919, 0.105456, 0.123262, 0.163443, 0.166299, 0.153311]"
CCn1ccnc1N1CCCC(C[NH2+]CCOC)C1,"[-0.354396, 0.027903, -0.035144, -0.137982, -0.055892, -0.593794, 0.356251, -0.245988, -0.02092, -0.141091, -0.165083, -0.022508, -0.037233, -0.172419, -0.049736, 0.030928, -0.299942, -0.136241, -0.048359, 0.116162, 0.116162, 0.116162, 0.084848, 0.084848, 0.146965, 0.125305, 0.069151, 0.069151, 0.082818, 0.082818, 0.086789, 0.086789, 0.081131, 0.109542, 0.109542, 0.354318, 0.354318, 0.113024, 0.113024, 0.080023, 0.080023, 0.096936, 0.096936, 0.096936, 0.073961, 0.073961]"
CC1(C)CC(=O)CC(C)(C)[NH+]1CCOc1ccccc1C(=O)[O-],"[-0.434762, 0.345569, -0.434762, -0.373331, 0.583548, -0.565389, -0.373331, 0.345569, -0.434762, -0.434762, -0.148114, -0.068071, 0.038754, -0.291363, 0.224461, -0.205506, -0.084525, -0.115747, -0.109937, -0.164294, 0.713135, -0.771093, -0.809897, 0.14488, 0.14488, 0.14488, 0.14488, 0.14488, 0.14488, 0.159462, 0.159462, 0.159462, 0.159462, 0.14488, 0.14488, 0.14488, 0.14488, 0.14488, 0.14488, 0.335469, 0.105665, 0.105665, 0.08571, 0.08571, 0.135298, 0.108797, 0.110328, 0.119561]"
S(SCCOC(=O)NCCc1c2c([nH]c1)cccc2)(=O)(=O)O,"[1.228938, -0.104981, -0.157161, 0.093385, -0.3296, 0.736329, -0.716463, -0.456451, 0.050109, -0.169322, -0.057707, -0.054305, 0.162035, -0.301869, -0.07091, -0.206901, -0.121298, -0.149886, -0.140346, -0.597439, -0.587222, -0.638083, 0.132757, 0.131452, 0.084614, 0.0856, 0.365559, 0.064682, 0.073717, 0.091654, 0.091297, 0.375683, 0.125081, 0.127261, 0.101292, 0.101211, 0.106515, 0.530775]"
CC(C)n1c(SC2CCCC2C(=O)[O-])n[nH]c1=O,"[-0.391412, 0.245506, -0.391412, -0.213602, 0.219711, -0.126368, 0.0486, -0.164451, -0.118534, -0.13332, -0.133769, 0.716401, -0.816135, -0.835914, -0.366643, -0.262753, 0.611355, -0.700115, 0.120751, 0.120751, 0.120751, 0.063278, 0.120751, 0.120751, 0.120751, 0.068907, 0.08863, 0.08863, 0.068779, 0.068779, 0.073127, 0.073127, 0.10514, 0.389953]"
CCOC(=O)CC(C)CNC(=O)N1CCN(c2cccs2)CC1,"[-0.373555, 0.126198, -0.309766, 0.668684, -0.632953, -0.333874, 0.080559, -0.367748, 0.017357, -0.432856, 0.632535, -0.732004, -0.258634, -0.046438, -0.049637, -0.171482, 0.110208, -0.274154, -0.10253, -0.242919, 0.010437, -0.049637, -0.046438, 0.119661, 0.119661, 0.119661, 0.073352, 0.073352, 0.131227, 0.131227, 0.064624, 0.111147, 0.111147, 0.111147, 0.070911, 0.070911, 0.318677, 0.090802, 0.090802, 0.091708, 0.091708, 0.140641, 0.12567, 0.155583, 0.091708, 0.091708, 0.090802, 0.090802]"
S=c1n2c3c([nH]1)cccc3CN(C(=C)C)[C@@H](C)C2,"[-0.757312, 0.382902, -0.071918, 0.033791, 0.157204, -0.316584, -0.183882, -0.091086, -0.156319, 0.02791, -0.050281, -0.227436, 0.276209, -0.561286, -0.404251, 0.152638, -0.39932, -0.066178, 0.396484, 0.144222, 0.110827, 0.118692, 0.081811, 0.081811, 0.150073, 0.150073, 0.129029, 0.129029, 0.129029, 0.076475, 0.116591, 0.116591, 0.116591, 0.103936, 0.103936]"
CC1CCCN(C(=O)c2snc3c(=O)n(C(C)C)c(=O)[nH]c23)C1,"[-0.363088, 0.063162, -0.159865, -0.139045, -0.036372, -0.142088, 0.5097, -0.639845, -0.217871, 0.314545, -0.374838, 0.042155, 0.512788, -0.543725, -0.25457, 0.237123, -0.393356, -0.393356, 0.668118, -0.646741, -0.39564, 0.18312, -0.049183, 0.108454, 0.108454, 0.108454, 0.056199, 0.076545, 0.076545, 0.088069, 0.088069, 0.080875, 0.080875, 0.067525, 0.121791, 0.121791, 0.121791, 0.121791, 0.121791, 0.121791, 0.379515, 0.084276, 0.084276]"
CC(=O)N(c1nc(C)c(C(=O)Nc2ncc(C)s2)s1)C(C)C,"[-0.488006, 0.613364, -0.547234, -0.216293, 0.305276, -0.49063, 0.338647, -0.394887, -0.289523, 0.572723, -0.574533, -0.412961, 0.346958, -0.5052, -0.042124, 0.046815, -0.352038, -0.014783, 0.057625, 0.24058, -0.398796, -0.398796, 0.170921, 0.170921, 0.170921, 0.135701, 0.135701, 0.135701, 0.361918, 0.122689, 0.128248, 0.128248, 0.128248, 0.061442, 0.125526, 0.125526, 0.125526, 0.125526, 0.125526, 0.125526]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)N(C)c2ccccc21,"[-0.395279, 0.217377, -0.395279, -0.048029, -0.361415, 0.523715, -0.690078, -0.315646, 0.279361, -0.407994, 0.647309, -0.625598, -0.319961, 0.065568, 0.483158, -0.611701, -0.111085, -0.200748, 0.125867, -0.189836, -0.08281, -0.124446, -0.114549, -0.038083, 0.123103, 0.123103, 0.123103, 0.056349, 0.123103, 0.123103, 0.123103, 0.355331, 0.370016, 0.165412, 0.165412, 0.121946, 0.121946, 0.121946, 0.1288, 0.11014, 0.109949, 0.124318]"
O=c1[nH]c(C(=O)c2ccc(-n3c(C)[n+](C)cc3)cc2)c(CC)[nH]1,"[-0.746875, 0.694239, -0.400196, -0.077036, 0.404693, -0.570313, -0.015038, -0.092201, -0.150979, 0.159616, -0.032845, 0.315222, -0.442168, 0.067077, -0.240344, -0.102673, -0.089552, -0.148962, -0.096791, 0.229274, -0.14676, -0.313, -0.400461, 0.383913, 0.132472, 0.150565, 0.164902, 0.170755, 0.174144, 0.138407, 0.157335, 0.137845, 0.190016, 0.185345, 0.151298, 0.130742, 0.090656, 0.11899, 0.111209, 0.095216, 0.113242, 0.39902]"
COc1cnc(NC2CCCc3ccccc32)nc1-c1ccnn1C,"[-0.137067, -0.211008, 0.089213, 0.033853, -0.474578, 0.532698, -0.439407, 0.138333, -0.179316, -0.10868, -0.163108, 0.067097, -0.163105, -0.112399, -0.113638, -0.146479, 0.000199, -0.525491, 0.174158, 0.051692, -0.267007, 0.00176, -0.426806, 0.209767, -0.258528, 0.1096, 0.1096, 0.1096, 0.124837, 0.332637, 0.056486, 0.081034, 0.081034, 0.069945, 0.069945, 0.084535, 0.084535, 0.107949, 0.104686, 0.104566, 0.106858, 0.164136, 0.133848, 0.130672, 0.130672, 0.130672]"
O=S(=O)([O-])C(F)(F)C(F)(F)OC(Cl)(Cl)Cl,"[-0.681538, 1.181249, -0.681538, -0.687031, 0.179079, -0.146515, -0.146515, 0.635307, -0.203529, -0.203529, -0.395517, 0.480949, -0.110291, -0.110291, -0.110291]"
O=C1O[C@H]2[C@@H]([C@@H]1C[N@@H+]1CCO/C=N\CC1)C[C@H]1C(=C)CCC[C@]1(C)C2,"[-0.595649, 0.618849, -0.325046, 0.197768, -0.050025, -0.181065, -0.0557, -0.010805, -0.082781, 0.036696, -0.243341, 0.283714, -0.5156, 0.013023, -0.075969, -0.186281, -0.064652, 0.1466, -0.451249, -0.169047, -0.123307, -0.178208, 0.174367, -0.387279, -0.250975, 0.063554, 0.097964, 0.158096, 0.135639, 0.135964, 0.3386, 0.124018, 0.134664, 0.117996, 0.104564, 0.085139, 0.083442, 0.106459, 0.134675, 0.137124, 0.088498, 0.092426, 0.075337, 0.137227, 0.140591, 0.084734, 0.084816, 0.068799, 0.075137, 0.074343, 0.076396, 0.100396, 0.114897, 0.105338, 0.096301, 0.102827]"
COc1nccc(NCc2cccnc2N2CCCC(O)C2)c1C#N,"[-0.12513, -0.222879, 0.43155, -0.521052, 0.15732, -0.29286, 0.292548, -0.322569, -0.00846, -0.04842, -0.073105, -0.163357, 0.087722, -0.400595, 0.280492, -0.250249, -0.027314, -0.138919, -0.200188, 0.240593, -0.670269, -0.085217, -0.263782, 0.363546, -0.55312, 0.118971, 0.104682, 0.10418, 0.108861, 0.113598, 0.332908, 0.079232, 0.11689, 0.12016, 0.125498, 0.091332, 0.063635, 0.07971, 0.079114, 0.086024, 0.087634, 0.07957, 0.021187, 0.437374, 0.078341, 0.08481]"
NC(=O)c1cc(NC(=O)C2CC2c2c(F)cccc2F)ccc1F,"[-0.687069, 0.643131, -0.73048, -0.163357, -0.185669, 0.232163, -0.415299, 0.599188, -0.63334, -0.188987, -0.236621, -0.016046, -0.149517, 0.265053, -0.141773, -0.263192, -0.035377, -0.25771, 0.263981, -0.150732, -0.150015, -0.210996, 0.270792, -0.15708, 0.404566, 0.387115, 0.157044, 0.362749, 0.137286, 0.12846, 0.131072, 0.092645, 0.148923, 0.117486, 0.145972, 0.131149, 0.154484]"
c1ccc(CN(CC2=NCCCN2)c2ccccc2)cc1,"[-0.117509, -0.097925, -0.149099, 0.084874, -0.077068, -0.186605, -0.139873, 0.385567, -0.610256, 0.051228, -0.179369, 0.046219, -0.424636, 0.170947, -0.190563, -0.081099, -0.135593, -0.081099, -0.190563, -0.149099, -0.097925, 0.10575, 0.106629, 0.105924, 0.086525, 0.086525, 0.100303, 0.100303, 0.063968, 0.063968, 0.087949, 0.087949, 0.065349, 0.065349, 0.286427, 0.11602, 0.104725, 0.102488, 0.104725, 0.11602, 0.105924, 0.106629]"
CC(=O)N1c2ccccc2N(C(C)=O)C1c1c(C)[nH]c2ccccc12,"[-0.474833, 0.599662, -0.581438, -0.219894, 0.114312, -0.188588, -0.111925, -0.108444, -0.189756, 0.11221, -0.217962, 0.598508, -0.473938, -0.580894, 0.227911, -0.211738, 0.245422, -0.391683, -0.344363, 0.158114, -0.208287, -0.12588, -0.14183, -0.132717, -0.016689, 0.160038, 0.15491, 0.156662, 0.123256, 0.113428, 0.112866, 0.123103, 0.156728, 0.159015, 0.155136, 0.078439, 0.127514, 0.127295, 0.139403, 0.339275, 0.126697, 0.103283, 0.102563, 0.105111]"
Cc1csc2c(N3CC(C)OC(C)C3)ncnc12,"[-0.354899, 0.084499, -0.2159, 0.078211, -0.182853, 0.347709, -0.167166, -0.109582, 0.226398, -0.397581, -0.386987, 0.226398, -0.397581, -0.109582, -0.466305, 0.264036, -0.483252, 0.20463, 0.123109, 0.123109, 0.123109, 0.182511, 0.095931, 0.095931, 0.038234, 0.123213, 0.123213, 0.123213, 0.038234, 0.123213, 0.123213, 0.123213, 0.095931, 0.095931, 0.0885]"
P([O-])([O-])(=O)CCOCn1c2ncnc(N)c2nc1,"[1.361147, -1.04035, -1.04035, -1.032818, -0.444338, 0.120188, -0.311749, 0.15437, -0.080251, 0.263339, -0.502097, 0.270888, -0.536754, 0.437126, -0.628954, -0.053195, -0.440977, 0.137742, 0.102658, 0.102658, 0.049371, 0.049371, 0.066258, 0.066258, 0.081163, 0.358536, 0.358536, 0.132224]"
Cc1nc(S(=O)(=O)c2ccccc2)c(N2CCCCC2)o1,"[-0.44403, 0.473837, -0.478069, -0.214928, 1.117764, -0.68132, -0.68132, -0.109689, -0.083597, -0.085795, -0.059513, -0.085795, -0.083597, 0.330027, -0.140676, -0.014736, -0.145232, -0.124552, -0.145232, -0.014736, -0.243222, 0.158769, 0.158769, 0.158769, 0.129396, 0.125818, 0.121619, 0.125818, 0.129396, 0.080244, 0.080244, 0.085383, 0.085383, 0.071776, 0.071776, 0.085383, 0.085383, 0.080244, 0.080244]"
[O-][N+](=O)c1n(C[C@@H](O)C)c(/C=C/c2ccc(OC)cc2)nc1,"[-0.482891, 0.581874, -0.435621, 0.024144, -0.02746, -0.131526, 0.294607, -0.644276, -0.421729, 0.324443, -0.232774, -0.043592, 0.0517, -0.101437, -0.228793, 0.275842, -0.238773, -0.132749, -0.228793, -0.101437, -0.467551, 0.024004, 0.11912, 0.11912, 0.044465, 0.439316, 0.125601, 0.125601, 0.125601, 0.138673, 0.106831, 0.120003, 0.13547, 0.108959, 0.108959, 0.108959, 0.13547, 0.120003, 0.160634]"
O=C1OCC(c2ccccc2)=C1Cc1ccccc1,"[-0.622131, 0.587318, -0.318748, -0.003295, 0.048398, 0.059373, -0.129855, -0.092143, -0.089222, -0.092143, -0.129855, -0.112138, -0.170963, 0.102316, -0.159501, -0.092391, -0.11415, -0.092391, -0.159501, 0.128352, 0.128352, 0.114737, 0.114576, 0.112652, 0.114576, 0.114737, 0.107771, 0.107771, 0.10873, 0.106299, 0.10744, 0.106299, 0.10873]"
[NH3+]C1C2CN(c3ccc(Br)cc3)CC12,"[-0.442995, 0.096829, -0.120142, -0.027439, -0.170475, 0.185216, -0.202107, -0.12593, 0.075495, -0.174266, -0.12593, -0.202107, -0.027439, -0.120142, 0.402784, 0.402784, 0.402784, 0.105933, 0.131245, 0.076391, 0.076391, 0.122018, 0.127529, 0.127529, 0.122018, 0.076391, 0.076391, 0.131245]"
COC(=O)c1occc1C[NH+]1CCn2cccc2C1c1ccccc1,"[-0.126806, -0.243199, 0.550876, -0.557926, -0.014324, -0.132688, 0.081589, -0.247601, 0.037444, -0.07992, -0.028373, -0.062734, -0.048174, -0.00215, -0.110764, -0.220035, -0.249787, 0.057767, 0.023189, 0.03265, -0.137684, -0.092809, -0.090492, -0.090227, -0.131812, 0.111162, 0.124484, 0.111957, 0.152885, 0.187078, 0.163908, 0.118459, 0.321134, 0.124538, 0.131539, 0.132894, 0.081192, 0.133433, 0.134105, 0.142858, 0.144337, 0.127135, 0.111617, 0.108094, 0.111139, 0.11004]"
O1c2c(O)ccc3c2[C@@]24[C@@H]1[C@@H](O)C=C[C@H]2[C@H]([N@@H+](C(CC)(C)C)CC4)C3,"[-0.282943, 0.10026, 0.225266, -0.543739, -0.237462, -0.156588, 0.060535, -0.121793, 0.057083, 0.096443, 0.222814, -0.634268, -0.188533, -0.11107, -0.067169, 0.097742, -0.11864, 0.314062, -0.168495, -0.315012, -0.432024, -0.428743, -0.024272, -0.207857, -0.223865, 0.463878, 0.140476, 0.117002, 0.078287, 0.071715, 0.410173, 0.118101, 0.114995, 0.112153, 0.101002, 0.318306, 0.095117, 0.10386, 0.105296, 0.105387, 0.111663, 0.133071, 0.142644, 0.141909, 0.138204, 0.135518, 0.13972, 0.105321, 0.123271, 0.115576, 0.114274, 0.119944, 0.111405]"
CCc1c(C2CCCCC2)n[nH]c1CCC(C)[NH3+],"[-0.323675, -0.07835, -0.125224, 0.112486, -0.003001, -0.153279, -0.121041, -0.121187, -0.121041, -0.153279, -0.4854, -0.134841, 0.133968, -0.174443, -0.193883, 0.242398, -0.402022, -0.493678, 0.1011, 0.1011, 0.1011, 0.073335, 0.073335, 0.060623, 0.071586, 0.071586, 0.065812, 0.065812, 0.06545, 0.06545, 0.065812, 0.065812, 0.071586, 0.071586, 0.35491, 0.101411, 0.101411, 0.094551, 0.094551, 0.07, 0.126657, 0.126657, 0.126657, 0.402534, 0.402534, 0.402534]"
s1c(N(N)C)nnc1-c1ccc(-c2ccccc2)cc1,"[-0.011438, 0.244656, 0.060054, -0.593876, -0.247815, -0.38591, -0.314636, 0.146828, 0.026273, -0.112482, -0.131479, 0.069429, 0.055553, -0.148294, -0.092955, -0.106364, -0.094025, -0.145515, -0.132732, -0.115376, 0.324736, 0.327884, 0.131634, 0.115991, 0.112394, 0.119104, 0.116385, 0.112503, 0.10829, 0.106584, 0.106177, 0.111822, 0.118675, 0.117927]"
CN1CC(C(F)(F)F)c2oc(Br)cc21,"[-0.224309, -0.172304, -0.021498, -0.242035, 0.760313, -0.254705, -0.254705, -0.254705, 0.090644, -0.173847, 0.196937, -0.069951, -0.308125, 0.075984, 0.105908, 0.105908, 0.105908, 0.094373, 0.094373, 0.156464, 0.189371]"
CCOC(CC)c1n[nH]c(=O)n1-c1c(C)noc1C,"[-0.364353, 0.117748, -0.30618, 0.115807, -0.137481, -0.313977, 0.220034, -0.35921, -0.252222, 0.614219, -0.691142, -0.167714, -0.0691, 0.229554, -0.385305, -0.357655, -0.071979, 0.27199, -0.415295, 0.116257, 0.116257, 0.116257, 0.050588, 0.050588, 0.078973, 0.084695, 0.084695, 0.106025, 0.106025, 0.106025, 0.395986, 0.149081, 0.149081, 0.149081, 0.154216, 0.154216, 0.154216]"
COc1ccccc1CNC(=O)c1cc2c(s1)N(C)CCC2,"[-0.12727, -0.231434, 0.212915, -0.242405, -0.077274, -0.139912, -0.123569, -0.036995, 0.016992, -0.406868, 0.538295, -0.724468, -0.203563, -0.153048, -0.046006, 0.07988, -0.015001, -0.014936, -0.227765, -0.031074, -0.146147, -0.138646, 0.104386, 0.104386, 0.104386, 0.126515, 0.109451, 0.10443, 0.109981, 0.074556, 0.074556, 0.332333, 0.146086, 0.113491, 0.113491, 0.113491, 0.081842, 0.081842, 0.085958, 0.085958, 0.085581, 0.085581]"
N#Cc1c(Cl)cccc1-n1cnc2ccccc12,"[-0.467954, 0.312731, -0.094892, 0.148763, -0.086353, -0.164054, -0.01319, -0.176244, 0.179021, -0.07553, 0.160917, -0.52655, 0.156836, -0.160026, -0.11006, -0.096411, -0.176856, 0.089841, 0.160846, 0.140354, 0.158166, 0.157926, 0.12876, 0.111875, 0.11343, 0.128657]"
CCC([NH2+]CC(c1cccs1)[NH+](C)C)c1ccco1,"[-0.316486, -0.140513, 0.075477, -0.21541, -0.083093, 0.046827, -0.07396, -0.142148, -0.114582, -0.173082, 0.084417, 0.059858, -0.248109, -0.248109, 0.140249, -0.221704, -0.203679, 0.027768, -0.157138, 0.108528, 0.108528, 0.108528, 0.090671, 0.090671, 0.136983, 0.346181, 0.346181, 0.144001, 0.144001, 0.14954, 0.151274, 0.138486, 0.172337, 0.343237, 0.146999, 0.146999, 0.146999, 0.146999, 0.146999, 0.146999, 0.161351, 0.150813, 0.130113]"
O=C1N(NC(=O)[C@H](O)c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1,"[-0.541834, 0.523699, -0.099679, -0.304549, 0.508939, -0.621286, 0.089908, -0.583752, 0.026137, -0.1412, -0.08797, -0.099111, -0.08797, -0.1412, 0.523699, -0.541834, -0.166356, -0.166356, 0.030543, -0.149621, -0.149621, 0.030543, -0.20985, 0.360936, 0.110861, 0.430537, 0.116663, 0.111897, 0.109088, 0.111897, 0.116663, 0.134005, 0.134005, 0.086388, 0.127073, 0.127073, 0.086388, 0.097623, 0.097623]"
CC1CC(c2ccccc2)(c2ccccc2)C(=O)N1C,"[-0.386306, 0.178078, -0.233351, -0.032612, 0.06727, -0.145536, -0.093529, -0.11215, -0.093529, -0.145536, 0.06727, -0.145536, -0.093529, -0.11215, -0.093529, -0.145536, 0.474171, -0.659931, -0.124247, -0.208948, 0.119607, 0.119607, 0.119607, 0.047746, 0.10522, 0.10522, 0.107961, 0.107273, 0.106809, 0.107273, 0.107961, 0.107961, 0.107273, 0.106809, 0.107273, 0.107961, 0.115867, 0.115867, 0.115867]"
CC(c1ccccc1)N1C(=O)CCC1n1nnc2ccccc12,"[-0.377783, 0.153734, 0.042468, -0.14517, -0.092565, -0.10906, -0.092565, -0.14517, -0.24913, 0.56008, -0.637528, -0.273406, -0.172213, 0.192657, 0.019215, -0.104968, -0.33915, 0.122564, -0.13435, -0.104077, -0.074683, -0.166342, 0.07542, 0.120336, 0.120336, 0.120336, 0.057611, 0.108737, 0.106572, 0.107071, 0.106572, 0.108737, 0.133061, 0.133061, 0.109856, 0.109856, 0.101516, 0.135255, 0.117671, 0.121101, 0.134337]"
Cn1ncc(Br)c1-c1nc2ccccc2o1,"[-0.260652, 0.232922, -0.348615, -0.053615, -0.010662, -0.065068, -0.040388, 0.375403, -0.482098, 0.135152, -0.149857, -0.109209, -0.088234, -0.194763, 0.177923, -0.20604, 0.133888, 0.143152, 0.133823, 0.163606, 0.132503, 0.115049, 0.116293, 0.149487]"
CC(C)(C)n1c(=O)[nH]c2cc(C(F)(F)F)ccc12,"[-0.416641, 0.379864, -0.416641, -0.416641, -0.219553, 0.632667, -0.684178, -0.426375, 0.16557, -0.187797, -0.152172, 0.763696, -0.259914, -0.259914, -0.259914, -0.108742, -0.168114, 0.105289, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.397226, 0.153804, 0.12374, 0.138944]"
COC(=O)Nc1ccccc1OCc1ncoc1C(C)C,"[-0.118924, -0.270397, 0.754661, -0.711802, -0.451771, 0.133465, -0.165304, -0.107338, -0.081635, -0.196353, 0.161851, -0.291279, 0.028178, 0.025132, -0.445879, 0.218354, -0.168106, 0.133864, 0.065855, -0.355399, -0.355399, 0.110903, 0.110903, 0.110903, 0.306551, 0.12624, 0.111339, 0.110098, 0.136316, 0.094083, 0.094083, 0.154634, 0.076692, 0.109246, 0.109246, 0.109246, 0.109246, 0.109246, 0.109246]"
CC(=O)Nc1nc(S(=O)(=O)c2ccccc2)ns1,"[-0.510115, 0.687981, -0.583763, -0.400982, 0.36123, -0.476518, 0.224026, 1.052899, -0.608316, -0.608316, -0.116515, -0.076467, -0.085045, -0.052457, -0.085045, -0.076467, -0.41703, 0.200155, 0.176268, 0.176268, 0.176268, 0.391706, 0.135174, 0.127836, 0.124213, 0.127836, 0.135174]"
Cc1ccccc1N1C(=O)C2C3CC4C(OC1(C)C24)C3O,"[-0.3659, 0.087839, -0.157248, -0.094671, -0.097512, -0.169985, 0.132019, -0.276774, 0.532006, -0.64225, -0.152979, -0.06627, -0.193459, -0.052043, 0.11014, -0.387985, 0.412358, -0.449818, -0.132006, 0.1639, -0.634108, 0.121212, 0.121212, 0.121212, 0.114458, 0.108933, 0.109129, 0.121329, 0.120629, 0.089751, 0.105046, 0.105046, 0.089727, 0.079063, 0.139775, 0.139775, 0.139775, 0.116012, 0.062537, 0.430123]"
Cc1c(Cl)c(C)c2ncoc2c1N1CC[NH2+]CC1,"[-0.365439, 0.04502, 0.016581, -0.104625, 0.052387, -0.351261, 0.082371, -0.473829, 0.259088, -0.181069, 0.096962, 0.026371, -0.199554, -0.066287, -0.025878, -0.180394, -0.025878, -0.066287, 0.125909, 0.125909, 0.125909, 0.123933, 0.123933, 0.123933, 0.159078, 0.093338, 0.093338, 0.110359, 0.110359, 0.369166, 0.369166, 0.110359, 0.110359, 0.093338, 0.093338]"
CC(O)(C#Cc1ccccc1)CNc1ccc(S(=O)(=O)[O-])cc1,"[-0.431076, 0.423849, -0.627358, -0.19893, -0.120668, 0.127975, -0.134445, -0.095757, -0.094183, -0.095757, -0.134445, -0.067156, -0.384927, 0.258469, -0.210006, -0.065594, -0.173726, 1.309249, -0.801036, -0.801036, -0.790858, -0.065594, -0.210006, 0.132176, 0.132176, 0.132176, 0.444416, 0.118679, 0.11367, 0.110422, 0.11367, 0.118679, 0.083449, 0.083449, 0.297635, 0.132194, 0.119014, 0.119014, 0.132194]"
CC(C)(C)C(=O)c1cncnc1-c1ccc(F)cc1,"[-0.37112, 0.156338, -0.385169, -0.371419, 0.43894, -0.49901, -0.142496, 0.136781, -0.41941, 0.284144, -0.436562, 0.254741, -0.021298, -0.079803, -0.220966, 0.307348, -0.164855, -0.224579, -0.0832, 0.117916, 0.116271, 0.127594, 0.104195, 0.127088, 0.111452, 0.105443, 0.111927, 0.123718, 0.129641, 0.10237, 0.122113, 0.157207, 0.158283, 0.126379]"
CCc1noc(Cn2sc3ccccc3c2=O)n1,"[-0.310506, -0.15766, 0.388365, -0.34324, -0.084504, 0.412133, -0.122069, -0.172872, 0.0967, 0.030367, -0.131855, -0.056864, -0.107457, -0.073951, -0.099045, 0.493686, -0.631706, -0.534835, 0.11112, 0.11112, 0.11112, 0.115664, 0.115664, 0.166795, 0.166795, 0.139395, 0.122967, 0.119716, 0.124958]"
O=C([O-])c1cncc(NC2(c3ccccc3)CCCC2)c1,"[-0.821154, 0.717109, -0.822327, -0.072537, 0.019874, -0.415356, -0.02692, 0.218667, -0.438717, 0.244102, 0.033574, -0.143301, -0.097211, -0.113876, -0.097211, -0.143301, -0.205292, -0.114397, -0.114397, -0.205292, -0.186814, 0.090457, 0.090885, 0.313621, 0.108277, 0.106404, 0.1029, 0.106404, 0.108277, 0.084437, 0.084437, 0.0691, 0.0691, 0.0691, 0.0691, 0.084437, 0.084437, 0.143405]"
Cc1cc2nnc(S(=O)(=O)CC3CCOC3)n2c(C)n1,"[-0.415257, 0.367858, -0.298052, 0.341571, -0.347689, -0.231588, 0.04599, 1.091114, -0.607165, -0.607165, -0.372177, 0.047094, -0.180821, 0.080258, -0.366271, 0.025023, -0.095748, 0.468307, -0.458933, -0.483768, 0.143644, 0.143644, 0.143644, 0.188887, 0.18229, 0.18229, 0.071276, 0.097886, 0.097886, 0.058174, 0.058174, 0.068364, 0.068364, 0.164299, 0.164299, 0.164299]"
CCOc1c(S(=O)(=O)N2CCOCC2)ccc(Cl)c1Cl,"[-0.368322, 0.121226, -0.265497, 0.22121, -0.208456, 1.164654, -0.620005, -0.620005, -0.299094, -0.059724, 0.048421, -0.348366, 0.048421, -0.059724, -0.046285, -0.1473, 0.125922, -0.088843, -0.017857, -0.04383, 0.117315, 0.117315, 0.117315, 0.066417, 0.066417, 0.091005, 0.091005, 0.078134, 0.078134, 0.078134, 0.078134, 0.091005, 0.091005, 0.143699, 0.158417]"
CC(C)N(C)S(=O)(=O)N1C(C)CC2C[NH2+]CC12,"[-0.392964, 0.225056, -0.392964, -0.29072, -0.207236, 1.214366, -0.636632, -0.636632, -0.372855, 0.201984, -0.389662, -0.208792, -0.023163, -0.036058, -0.186189, -0.057894, 0.089317, 0.119971, 0.119971, 0.119971, 0.057686, 0.119971, 0.119971, 0.119971, 0.114705, 0.114705, 0.114705, 0.051123, 0.115856, 0.115856, 0.115856, 0.104947, 0.104947, 0.088965, 0.115152, 0.115152, 0.374527, 0.374527, 0.115038, 0.115038, 0.072427]"
s1c2c(cccc2)c(=O)c2c1C(=O)c1c(c(O)ccc1O)C2=O,"[0.089045, 0.043667, -0.072286, -0.07912, -0.086008, -0.052652, -0.1293, 0.448258, -0.553019, -0.156295, -0.02442, 0.418164, -0.469643, -0.184718, -0.191062, 0.33869, -0.501697, -0.14373, -0.154459, 0.347503, -0.488996, 0.435675, -0.493307, 0.122655, 0.121222, 0.127099, 0.141685, 0.41575, 0.156623, 0.156466, 0.41821]"
Cc1ccc(C(C)(O)C[NH2+]C(Cc2ccncc2)C(F)(F)F)o1,"[-0.411912, 0.274224, -0.285735, -0.242563, 0.103499, 0.32398, -0.440797, -0.591169, -0.111194, -0.193887, -0.049808, -0.237008, 0.16514, -0.202518, 0.112635, -0.443084, 0.112635, -0.202518, 0.729628, -0.234885, -0.234885, -0.234885, -0.200647, 0.136595, 0.136595, 0.136595, 0.15798, 0.152882, 0.138244, 0.138244, 0.138244, 0.445563, 0.148164, 0.148164, 0.344705, 0.344705, 0.163169, 0.143702, 0.143702, 0.14422, 0.095029, 0.095029, 0.14422]"
CCOC(=O)C1(NC(=O)OC(C)(C)C)CC(=O)C1,"[-0.364667, 0.125037, -0.261043, 0.562649, -0.567743, 0.195593, -0.514396, 0.758904, -0.63276, -0.387646, 0.454345, -0.435042, -0.437448, -0.426763, -0.369659, 0.579243, -0.546971, -0.369997, 0.121595, 0.119824, 0.120136, 0.071958, 0.071935, 0.349067, 0.130879, 0.125416, 0.119456, 0.131524, 0.126402, 0.121226, 0.123414, 0.123712, 0.127025, 0.160967, 0.166811, 0.165632, 0.161384]"
COC(=O)c1c(C)c(Br)cc(C)c1OC,"[-0.13177, -0.239608, 0.627381, -0.593942, -0.219019, 0.119129, -0.371696, 0.043825, -0.122916, -0.180285, 0.083104, -0.362736, 0.174757, -0.266585, -0.127629, 0.117987, 0.117987, 0.117987, 0.129969, 0.129969, 0.129969, 0.136491, 0.126701, 0.126701, 0.126701, 0.102509, 0.102509, 0.102509]"
O=c1c2c(n(CCC(O)(C)C)c3occc13)cc(OC)cc2,"[-0.672897, 0.417801, -0.160651, 0.201237, -0.112102, -0.015645, -0.243463, 0.445648, -0.686699, -0.441897, -0.440664, 0.320337, -0.168155, 0.017537, -0.198185, -0.212189, -0.324476, 0.301832, -0.226412, -0.132784, -0.249044, -0.043862, 0.10258, 0.100122, 0.097258, 0.094822, 0.444554, 0.128967, 0.122204, 0.125208, 0.125007, 0.128269, 0.120795, 0.144923, 0.161477, 0.14639, 0.106754, 0.106567, 0.115777, 0.139054, 0.114004]"
Nc1cc(Cl)c(N)c(Br)c1N1CCCC1,"[-0.705298, 0.226889, -0.276512, 0.056982, -0.116628, 0.162391, -0.716151, -0.069173, -0.04954, 0.017247, -0.190376, -0.016453, -0.136766, -0.136822, -0.015484, 0.351533, 0.30947, 0.144478, 0.342533, 0.333786, 0.057256, 0.046587, 0.064849, 0.072929, 0.066074, 0.07367, 0.055044, 0.047485]"
Cc1cccc2c1C(=O)C(C1OC(=O)c3ccccc31)C2,"[-0.379942, 0.188875, -0.183162, -0.047022, -0.171517, 0.125825, -0.170946, 0.468005, -0.546614, -0.143993, 0.154845, -0.336854, 0.608768, -0.620464, -0.122977, -0.06417, -0.100259, -0.056424, -0.12804, 0.038263, -0.206185, 0.123991, 0.123991, 0.123991, 0.119455, 0.114141, 0.120831, 0.120564, 0.111353, 0.126453, 0.122553, 0.121976, 0.133625, 0.115533, 0.115533]"
Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1,"[-0.379184, 0.176662, -0.167553, -0.075971, -0.184411, 0.187255, -0.302039, 0.613974, -0.688793, -0.789759, 0.628329, -0.754263, -0.73273, 0.407194, -0.221201, -0.108515, -0.120309, -0.108515, -0.221201, -0.228022, 0.121534, 0.121534, 0.121534, 0.115352, 0.110751, 0.130587, 0.373526, 0.373526, 0.362154, 0.362154, 0.089587, 0.089587, 0.064256, 0.064256, 0.063607, 0.063607, 0.064256, 0.064256, 0.089587, 0.089587, 0.133815]"
CC(OCC1CCCO1)C(=O)NC1=NC(=O)N(C)CC1,"[-0.389994, 0.102303, -0.348452, -0.01078, 0.18481, -0.185979, -0.148609, 0.082031, -0.39709, 0.561653, -0.550484, -0.426827, 0.54335, -0.653318, 0.665566, -0.718491, -0.15456, -0.218424, -0.001567, -0.280934, 0.13172, 0.13172, 0.13172, 0.100204, 0.077454, 0.077454, 0.055346, 0.090785, 0.090785, 0.083357, 0.083357, 0.054245, 0.054245, 0.373876, 0.113048, 0.113048, 0.113048, 0.086405, 0.086405, 0.148788, 0.148788]"
S(=O)(=O)(n1c(C(=O)NNC=O)ccc1)c1c(F)cccc1,"[1.184386, -0.574107, -0.566373, -0.184084, -0.006148, 0.488737, -0.60057, -0.307666, -0.22534, 0.431839, -0.640046, -0.172527, -0.176589, -0.020807, -0.252765, 0.317986, -0.142837, -0.220822, -0.008427, -0.109793, -0.042428, 0.342574, 0.33697, 0.110564, 0.168042, 0.146684, 0.131274, 0.176175, 0.134172, 0.134714, 0.147211]"
Cc1ncsc1CCN(C)C(=O)Nc1nc(-c2ccco2)n[nH]1,"[-0.38296, 0.22069, -0.447529, 0.019801, 0.038788, -0.050795, -0.174, -0.025995, -0.16933, -0.234045, 0.654267, -0.69416, -0.508894, 0.510521, -0.600971, 0.270372, 0.126584, -0.202357, -0.197348, 0.040512, -0.165933, -0.376868, -0.180017, 0.130459, 0.130459, 0.130459, 0.160988, 0.107499, 0.107499, 0.084587, 0.084587, 0.123271, 0.123271, 0.123271, 0.384616, 0.159205, 0.155102, 0.134751, 0.389645]"
Cc1cc2n(n1)C(O)C(n1nc3ccccc3n1)C(c1ccccc1)N2,"[-0.385897, 0.295305, -0.437254, 0.305939, -0.043288, -0.512923, 0.298472, -0.608463, -0.05588, 0.298099, -0.380858, 0.138159, -0.151384, -0.086311, -0.086311, -0.151384, 0.138159, -0.380858, 0.088624, 0.045345, -0.137685, -0.090578, -0.104796, -0.090578, -0.137685, -0.422173, 0.130717, 0.130717, 0.130717, 0.173095, 0.060914, 0.444417, 0.128307, 0.130606, 0.115369, 0.115369, 0.130606, 0.060417, 0.111848, 0.109011, 0.108171, 0.109011, 0.111848, 0.35506]"
FC(F)C(=O)N1CCN(c2c(OC)cccc2)CC1,"[-0.204719, 0.329579, -0.211146, 0.407018, -0.639745, -0.10767, -0.061162, -0.041192, -0.208957, 0.064647, 0.166211, -0.214896, -0.130445, -0.232494, -0.107553, -0.128801, -0.19129, -0.047859, -0.044329, 0.093521, 0.102597, 0.098712, 0.072966, 0.099327, 0.101878, 0.102903, 0.112384, 0.126674, 0.107718, 0.107476, 0.116518, 0.096591, 0.066373, 0.107282, 0.091883]"
CC(=O)N1CCN=C1Nc1c(Cl)cccc1Cl,"[-0.50004, 0.641491, -0.6631, -0.242395, -0.028192, 0.02449, -0.58467, 0.487106, -0.420601, 0.110167, 0.08185, -0.095323, -0.157975, -0.057682, -0.157975, 0.08185, -0.095323, 0.170686, 0.170686, 0.170686, 0.091779, 0.091779, 0.083542, 0.083542, 0.307613, 0.139206, 0.127593, 0.139206]"
[O-][N+](=O)c1c(N2c3c(cccc3)CC2)ccc(-[n+]2[nH]oc(=O)c2)c1,"[-0.402093, 0.596465, -0.371566, -0.003744, 0.186416, -0.142363, 0.11518, 0.047723, -0.144131, -0.103508, -0.095251, -0.174357, -0.180789, -0.020344, -0.138965, -0.105516, 0.117733, 0.215595, -0.084456, -0.150022, 0.546089, -0.464993, -0.102585, -0.153562, 0.119641, 0.109087, 0.113759, 0.129215, 0.103423, 0.109575, 0.086135, 0.09561, 0.155094, 0.183836, 0.374514, 0.251346, 0.181812]"
[NH3+]Cc1cccc(I)c1O,"[-0.434417, 0.029635, -0.043248, -0.122038, -0.110859, -0.099905, -0.085403, -0.066759, 0.244028, -0.491656, 0.387274, 0.387274, 0.387274, 0.111947, 0.111947, 0.117487, 0.116137, 0.125283, 0.435997]"
O=C1N(C)C2=NC3(CN2c2nc(Cc4ccccc4)n(C)c21)CCCC3,"[-0.625283, 0.496854, -0.153088, -0.198762, 0.432269, -0.662814, 0.284227, -0.081225, -0.144155, 0.294281, -0.586609, 0.336156, -0.264246, 0.111074, -0.153521, -0.090874, -0.112113, -0.091017, -0.159834, 0.042923, -0.221143, -0.192809, -0.198093, -0.115517, -0.112829, -0.194421, 0.126871, 0.120617, 0.116319, 0.096541, 0.097427, 0.13249, 0.135379, 0.111228, 0.107523, 0.107428, 0.106807, 0.114285, 0.129871, 0.119516, 0.133275, 0.08375, 0.084712, 0.065657, 0.070467, 0.065388, 0.06871, 0.082435, 0.083877]"
Nc1nc(N)c2c(OCc3ccc(C(F)(F)F)cc3)cccc2n1,"[-0.723798, 0.63227, -0.685151, 0.510477, -0.6306, -0.252843, 0.265556, -0.223891, 0.014593, 0.077984, -0.133639, -0.080681, -0.148165, 0.767524, -0.259922, -0.259922, -0.259922, -0.080681, -0.133639, -0.277917, -0.025895, -0.235304, 0.289941, -0.698237, 0.382661, 0.382661, 0.366221, 0.366221, 0.100338, 0.100338, 0.124404, 0.125972, 0.125972, 0.124404, 0.124371, 0.113715, 0.114581]"
CC1CCc2c(F)cccc2C1NS(=O)(=O)Cc1ccon1,"[-0.363336, 0.025416, -0.153725, -0.145975, -0.047397, 0.236833, -0.160628, -0.237128, -0.072351, -0.170909, 0.019145, 0.119798, -0.57913, 1.249583, -0.645521, -0.645521, -0.387381, 0.264258, -0.296225, 0.077355, -0.034947, -0.336121, 0.109268, 0.109268, 0.109268, 0.057402, 0.082503, 0.082503, 0.087885, 0.087885, 0.140098, 0.113456, 0.1105, 0.07497, 0.358456, 0.203086, 0.203086, 0.191146, 0.16313]"
O=c1n2c3c([nH]1)cccc3CN(C(=C)C)C[C@H]2CCC,"[-0.705217, 0.638731, -0.216039, 0.039476, 0.162796, -0.434363, -0.198448, -0.112523, -0.176379, 0.013575, -0.060735, -0.208068, 0.276646, -0.570913, -0.405872, -0.075235, 0.137801, -0.183186, -0.071416, -0.321677, 0.397623, 0.134101, 0.108909, 0.115386, 0.091915, 0.091915, 0.147164, 0.147164, 0.131255, 0.131255, 0.131255, 0.078431, 0.078431, 0.074732, 0.090307, 0.090307, 0.067041, 0.067041, 0.098938, 0.098938, 0.098938]"
Clc1ccc(C(=O)Cn2/c(=N\[H])occ2C)cc1,"[-0.134408, 0.170838, -0.158267, -0.075814, -0.056507, 0.462842, -0.518119, -0.170981, -0.168204, 0.577128, -0.927238, 0.379824, -0.246887, -0.122031, 0.147456, -0.382772, -0.075814, -0.158267, 0.144772, 0.132857, 0.155814, 0.155814, 0.167061, 0.14109, 0.14109, 0.14109, 0.132857, 0.144772]"
C=CC[C@@H](C#Cc1ccc(C)cc1)[NH+]1CCOCC1,"[-0.345603, -0.017347, -0.188321, 0.145947, -0.159884, -0.094819, 0.104452, -0.120344, -0.163124, 0.173178, -0.380756, -0.163124, -0.120344, -0.03361, -0.09016, 0.036704, -0.337515, 0.036704, -0.09016, 0.139733, 0.139733, 0.087104, 0.114567, 0.114567, 0.140541, 0.117355, 0.119415, 0.122872, 0.122872, 0.122872, 0.119415, 0.117355, 0.331851, 0.134567, 0.134567, 0.089902, 0.089902, 0.089902, 0.089902, 0.134567, 0.134567]"
CCOC(=O)C(C#N)(Cc1c[nH]c2ccccc12)NC(C)=O,"[-0.376537, 0.128583, -0.273476, 0.559779, -0.545757, 0.126387, 0.293349, -0.475926, -0.197847, -0.04695, -0.061106, -0.280588, 0.16534, -0.203152, -0.115223, -0.14496, -0.14221, -0.04741, -0.459746, 0.665874, -0.4884, -0.640852, 0.123077, 0.123077, 0.123077, 0.081762, 0.081762, 0.127804, 0.127804, 0.128387, 0.362486, 0.125949, 0.101249, 0.103187, 0.111877, 0.347879, 0.163816, 0.163816, 0.163816]"
Cc1cc(C)c(CNC(=O)C(CC(C)C)NS(C)(=O)=O)c(=O)[nH]1,"[-0.419251, 0.342561, -0.337018, 0.215643, -0.382789, -0.198206, 0.019069, -0.408419, 0.513816, -0.614852, 0.057451, -0.20403, 0.118763, -0.361603, -0.361603, -0.574448, 1.335639, -0.569611, -0.684202, -0.684202, 0.52122, -0.723052, -0.372719, 0.142929, 0.142929, 0.142929, 0.138926, 0.131217, 0.131217, 0.131217, 0.089743, 0.089743, 0.316638, 0.104052, 0.09543, 0.09543, 0.02793, 0.104926, 0.104926, 0.104926, 0.104926, 0.104926, 0.104926, 0.327451, 0.217289, 0.217289, 0.217289, 0.382643]"
CC([NH2+]CCCN1CCCC1=O)c1cccnc1Cl,"[-0.395036, 0.154769, -0.228592, -0.004934, -0.181723, -0.011895, -0.167497, -0.02541, -0.117763, -0.267152, 0.552854, -0.705302, -0.065776, -0.050069, -0.140598, 0.123417, -0.42178, 0.258624, -0.10885, 0.139053, 0.139053, 0.139053, 0.108068, 0.349154, 0.349154, 0.114175, 0.114175, 0.100903, 0.100903, 0.088416, 0.088416, 0.075835, 0.075835, 0.086219, 0.086219, 0.125564, 0.125564, 0.146692, 0.136795, 0.113466]"
CCCCC(=O)c1c(O)nc(N(C)C)n(C)c1=O,"[-0.326186, -0.073886, -0.111208, -0.259403, 0.537374, -0.600953, -0.420318, 0.541846, -0.477948, -0.587557, 0.459222, -0.10806, -0.220683, -0.220683, -0.142636, -0.21451, 0.543114, -0.638191, 0.096293, 0.096293, 0.096293, 0.064254, 0.064254, 0.066699, 0.066699, 0.112094, 0.112094, 0.475468, 0.115374, 0.115374, 0.115374, 0.115374, 0.115374, 0.115374, 0.125994, 0.125994, 0.125994]"
Nc1nc2cc(C(=O)[O-])ccc2n1C1(c2ccccc2)CC1,"[-0.693084, 0.542332, -0.700015, 0.17638, -0.213265, -0.071917, 0.717032, -0.831045, -0.829113, -0.151914, -0.174373, 0.090488, -0.182754, 0.210134, 0.017404, -0.130953, -0.090935, -0.091071, -0.094175, -0.135306, -0.273, -0.272204, 0.353009, 0.353009, 0.131431, 0.116051, 0.129239, 0.119703, 0.111973, 0.107236, 0.111973, 0.119703, 0.132007, 0.132007, 0.132007, 0.132007]"
CC(C)(C)n1c(=O)c(C(=O)[O-])c(N)c2cccnc12,"[-0.407513, 0.386484, -0.407513, -0.407513, -0.251559, 0.515306, -0.625716, -0.415292, 0.741396, -0.818597, -0.83603, 0.33008, -0.586932, -0.139441, -0.057351, -0.181552, 0.106301, -0.376172, 0.324758, 0.114359, 0.114359, 0.114359, 0.114359, 0.114359, 0.114359, 0.114359, 0.114359, 0.114359, 0.356358, 0.356358, 0.145577, 0.126304, 0.093034]"
FC(F)(F)c1cc(Br)n2ncnc2n1,"[-0.238857, 0.738934, -0.238857, -0.238857, 0.122414, -0.241841, 0.217611, 0.010023, 0.085843, -0.352995, 0.228066, -0.532474, 0.453299, -0.394196, 0.212419, 0.169466]"
S(=O)(=O)(c1cc(-c2nc(C#N)nc(CCC)c2)ccc1)C,"[1.212576, -0.686376, -0.690253, -0.117582, -0.099144, 0.030491, 0.283271, -0.425639, 0.375396, 0.257741, -0.409185, -0.456114, 0.345584, -0.215667, -0.060282, -0.327481, -0.254253, -0.087381, -0.076502, -0.066856, -0.55846, 0.124971, 0.103126, 0.109994, 0.071991, 0.073847, 0.103003, 0.104168, 0.103165, 0.179927, 0.142698, 0.134079, 0.134385, 0.219027, 0.210754, 0.210983]"
CC(=O)OC(C(=O)[O-])(c1ccccc1)c1ccccc1,"[-0.509472, 0.710756, -0.604383, -0.323042, 0.115627, 0.649387, -0.788136, -0.781901, 0.020969, -0.125603, -0.098752, -0.100897, -0.098752, -0.125603, 0.020969, -0.125603, -0.098752, -0.100897, -0.098752, -0.125603, 0.167312, 0.167312, 0.167312, 0.10853, 0.110529, 0.105135, 0.110529, 0.10853, 0.10853, 0.110529, 0.105135, 0.110529, 0.10853]"
CC(C)(C)c1nnc(N2CCOCC2)nc1Cl,"[-0.388696, 0.235918, -0.388696, -0.388696, 0.0474, -0.139342, -0.360749, 0.455134, -0.143414, -0.067394, 0.040073, -0.34458, 0.040073, -0.067394, -0.453014, 0.280365, -0.059945, 0.11131, 0.11131, 0.11131, 0.11131, 0.11131, 0.11131, 0.11131, 0.11131, 0.11131, 0.096416, 0.096416, 0.078876, 0.078876, 0.078876, 0.078876, 0.096416, 0.096416]"
O=C(Nc1nc(-c2ccccc2)nc(C)c1C(=O)C)C,"[-0.623556, 0.693959, -0.434495, 0.442344, -0.467825, 0.403756, -0.010852, -0.103381, -0.100344, -0.076662, -0.100344, -0.103381, -0.494236, 0.378502, -0.419463, -0.300942, 0.574067, -0.543118, -0.485774, -0.505027, 0.318965, 0.100923, 0.114502, 0.110665, 0.114502, 0.100923, 0.144861, 0.144861, 0.144861, 0.161269, 0.161269, 0.161269, 0.165967, 0.165967, 0.165967]"
N#CCCC1OCC2(CO1)COC(CCC#N)OC2,"[-0.57252, 0.40086, -0.171914, -0.224485, 0.365167, -0.358409, 0.017801, 0.003009, 0.017801, -0.358409, 0.017801, -0.358409, 0.365167, -0.224485, -0.171914, 0.40086, -0.57252, -0.358409, 0.017801, 0.150223, 0.150223, 0.111872, 0.111872, 0.034155, 0.081065, 0.081065, 0.081065, 0.081065, 0.081065, 0.081065, 0.034155, 0.111872, 0.111872, 0.150223, 0.150223, 0.081065, 0.081065]"
Cc1ccc2c(CC(=O)NS(=O)(=O)N3CCCC3)coc2c1,"[-0.370328, 0.170349, -0.189166, -0.120053, -0.064137, -0.005292, -0.291934, 0.654989, -0.606106, -0.581806, 1.265295, -0.614831, -0.614831, -0.289448, -0.007464, -0.129084, -0.129084, -0.007464, -0.025051, -0.193857, 0.205795, -0.268025, 0.117786, 0.117786, 0.117786, 0.1116, 0.116236, 0.154049, 0.154049, 0.39781, 0.073038, 0.073038, 0.086237, 0.086237, 0.086237, 0.086237, 0.073038, 0.073038, 0.144403, 0.14293]"
O=[n+]1c2c(n(O)c(CC)c1C(=O)OC)cc(C)c(C)c2,"[-0.379547, 0.366409, 0.046338, 0.109812, 0.191691, -0.379148, 0.193526, -0.159675, -0.313722, -0.126546, 0.589134, -0.522832, -0.234902, -0.132845, -0.219772, 0.173061, -0.381239, 0.142932, -0.37778, -0.181373, 0.467219, 0.126872, 0.137087, 0.113343, 0.111506, 0.128957, 0.130949, 0.121447, 0.120475, 0.162563, 0.139805, 0.137626, 0.138605, 0.134767, 0.136544, 0.136415, 0.1523]"
Cc1ncc(CO)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12,"[-0.393646, 0.244702, -0.444823, 0.033729, 0.00141, 0.105325, -0.618992, -0.004311, -0.202623, 0.114938, 0.395582, -0.547244, -0.043534, -0.103615, -0.194257, 0.174635, 0.145331, -0.199639, -0.261746, 0.015509, 0.013582, -0.248869, -0.158249, 0.114308, 0.135647, 0.135647, 0.135647, 0.088355, 0.069697, 0.069697, 0.44118, 0.177569, 0.121318, 0.145567, 0.146777, 0.098849, 0.098849, 0.098849, 0.098849]"
CN(C)c1sc(Br)c2nc(N)ncc12,"[-0.224852, -0.085035, -0.224852, 0.092964, 0.060624, -0.128545, -0.064743, 0.201658, -0.608302, 0.610461, -0.703204, -0.515643, 0.19432, -0.142209, 0.109909, 0.109909, 0.109909, 0.109909, 0.109909, 0.109909, 0.384741, 0.384741, 0.108419]"
Oc1ccccc1SCc1nccn1CC(F)(F)F,"[-0.539577, 0.299307, -0.226446, -0.066571, -0.134872, -0.099947, -0.089011, -0.088149, -0.246851, 0.290302, -0.518915, -0.039573, -0.122569, -0.010262, -0.267712, 0.776631, -0.254129, -0.254129, -0.254129, 0.419904, 0.135021, 0.10959, 0.11097, 0.102351, 0.158191, 0.158191, 0.12649, 0.15531, 0.185292, 0.185292]"
O=S(=O)(Oc1ccccc1F)c1cc(F)cc(F)c1,"[-0.589068, 1.217309, -0.576572, -0.346036, 0.170653, -0.185862, -0.095171, -0.091534, -0.210828, 0.174582, -0.135336, -0.054475, -0.23008, 0.347028, -0.149767, -0.323076, 0.348406, -0.150484, -0.237266, 0.14916, 0.112941, 0.117285, 0.153765, 0.181681, 0.215559, 0.187184]"
ClC(=O)c1ccc(NC(=O)c2c(=O)oc3c(cccc3)c2)cc1,"[-0.254599, 0.516546, -0.443477, -0.082496, -0.058515, -0.186263, 0.284082, -0.39271, 0.57972, -0.596271, -0.246956, 0.601544, -0.578855, -0.244079, 0.264854, -0.030313, -0.09156, -0.116324, -0.031735, -0.207495, 0.023038, -0.19455, -0.061165, 0.121095, 0.134488, 0.319852, 0.132943, 0.123429, 0.127021, 0.152851, 0.146955, 0.156718, 0.132229]"
[NH3+]CCc1nc2c(Cl)cc(Br)c(Cl)c2o1,"[-0.459144, 0.072408, -0.284598, 0.46665, -0.486641, 0.085185, 0.109076, -0.083328, -0.202572, 0.06881, -0.078559, 0.007864, -0.059616, 0.143325, -0.208725, 0.407711, 0.407711, 0.407711, 0.095942, 0.095942, 0.163103, 0.163103, 0.168639]"
[NH3+]Cc1sc2ccccc2c1COCc1ccco1,"[-0.454668, 0.030455, -0.039715, -0.029681, 0.016179, -0.138348, -0.094672, -0.103485, -0.134413, 0.010689, -0.043849, 0.043865, -0.261857, -0.023707, 0.167867, -0.242204, -0.204288, 0.021693, -0.182038, 0.404585, 0.404585, 0.404585, 0.116472, 0.116472, 0.126728, 0.109422, 0.109596, 0.115565, 0.067659, 0.067659, 0.093248, 0.093248, 0.158324, 0.14735, 0.126681]"
[O-]C(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](NC(=NO)N)C1,"[-0.826591, 0.7128, -0.830274, -0.031532, -0.232676, 0.162417, -0.341065, 0.193195, -0.133436, -0.321939, -0.146438, -0.315385, 0.051096, -0.4275, 0.66605, -0.741123, -0.49202, 0.127622, -0.500921, 0.546116, -0.518198, -0.482516, -0.717985, -0.199067, 0.11915, 0.054418, 0.033217, 0.074337, 0.080056, 0.100491, 0.101112, 0.099086, 0.080911, 0.074866, 0.099942, 0.093988, 0.103636, 0.095712, 0.302159, 0.150983, 0.165185, 0.151218, 0.062841, 0.349834, 0.43621, 0.365085, 0.388689, 0.100711, 0.115532]"
[O-]C(=O)[C@@H]1[C@@H]2c3c(cccc3)C(=O)c3c(cccc3)[C@@H]2[C@@H]1C([O-])=O,"[-0.88423, 0.681557, -0.69543, -0.145046, -0.033514, 0.067907, -0.069472, -0.116323, -0.1046, -0.087318, -0.154168, 0.473391, -0.593379, -0.081686, 0.106155, -0.156459, -0.086635, -0.114644, -0.110301, -0.045746, -0.138692, 0.699665, -0.786302, -0.853076, 0.082073, 0.080316, 0.111568, 0.112695, 0.110932, 0.112965, 0.108962, 0.109658, 0.112276, 0.107942, 0.074206, 0.104753]"
CN(c1ccccc1)S(=O)(=O)OCC(F)(F)F,"[-0.211559, -0.277765, 0.175179, -0.176825, -0.081407, -0.107617, -0.081407, -0.176825, 1.276083, -0.580858, -0.580858, -0.34475, -0.143013, 0.778567, -0.252198, -0.252198, -0.252198, 0.126076, 0.126076, 0.126076, 0.128189, 0.112887, 0.110403, 0.112887, 0.128189, 0.159433, 0.159433]"
CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)[NH+](C)C,"[-0.400531, 0.164023, -0.238949, -0.06289, 0.608323, -0.685193, -0.683941, 0.052389, -0.138578, -0.09171, -0.101253, -0.09171, -0.138578, 0.216969, -0.168524, -0.020787, -0.148597, 0.106411, -0.41194, 0.037438, -0.243618, -0.243618, 0.131272, 0.131272, 0.131272, 0.061986, 0.110322, 0.110322, 0.383493, 0.383493, 0.115793, 0.110227, 0.107022, 0.110227, 0.115793, 0.125584, 0.121137, 0.12888, 0.092203, 0.335847, 0.146454, 0.146454, 0.146454, 0.146454, 0.146454, 0.146454]"
S([O-])(=O)(=O)c1c2c(ccc1)C(=O)C(=[N+]=N)C=C2,"[1.262711, -0.72795, -0.727505, -0.714307, -0.039119, 0.038573, -0.015158, -0.046303, 0.053069, -0.082073, 0.381158, -0.353617, 0.116235, -0.045817, -0.285101, -0.087478, 0.123998, 0.154247, 0.166298, 0.158991, 0.323577, 0.188932, 0.156641]"
Cn1c(C(=O)N2CCC(C3OCCO3)CC2)c(Cl)c2ccccc12,"[-0.224573, 0.023457, -0.069649, 0.489828, -0.663618, -0.140187, -0.019265, -0.175101, -0.080508, 0.333961, -0.373657, 0.037878, 0.037878, -0.373657, -0.175101, -0.019265, -0.022988, -0.069212, -0.051186, -0.123958, -0.126492, -0.10027, -0.189905, 0.110708, 0.125775, 0.125775, 0.125775, 0.088272, 0.088272, 0.086673, 0.086673, 0.081307, 0.04823, 0.076652, 0.076652, 0.076652, 0.076652, 0.086673, 0.086673, 0.088272, 0.088272, 0.108917, 0.107244, 0.10818, 0.127292]"
Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,"[-0.585909, 0.329537, -0.241851, -0.118389, 0.04352, -0.113099, 0.04352, -0.118389, -0.241851, 0.329537, -0.585909, -0.241851, -0.118389, 0.249126, -0.180528, -0.022036, -0.157674, 0.109668, -0.466108, -0.118389, -0.241851, 0.471683, 0.135224, 0.107172, 0.080723, 0.107172, 0.135224, 0.471683, 0.135224, 0.107172, 0.122958, 0.116159, 0.125585, 0.088941, 0.107172, 0.135224]"
COC(=O)c1sc2c(F)ccc(OC)c2c1N,"[-0.120621, -0.269162, 0.599354, -0.627472, -0.327756, 0.015481, -0.083179, 0.243456, -0.148984, -0.190227, -0.192584, 0.226093, -0.250955, -0.131965, -0.122659, 0.321274, -0.583585, 0.107606, 0.107606, 0.107606, 0.160304, 0.144321, 0.105248, 0.105248, 0.105248, 0.350151, 0.350151]"
s1nc2c(n1)cccc2N1C(=O)c2c(cccc2)C1=O,"[0.431596, -0.409757, 0.123926, 0.216812, -0.433343, -0.15461, -0.054427, -0.132389, 0.134719, -0.273584, 0.535425, -0.529289, -0.075641, -0.075641, -0.066162, -0.066897, -0.066897, -0.066162, 0.535425, -0.529289, 0.146205, 0.134415, 0.152925, 0.135631, 0.125689, 0.125689, 0.135631]"
CC(C)(C)NS(=O)(=O)c1sccc1C(=O)[O-],"[-0.41951, 0.425346, -0.41951, -0.41951, -0.601833, 1.254378, -0.653815, -0.653815, -0.237939, 0.156847, -0.151774, -0.119537, -0.031024, 0.694567, -0.78625, -0.810844, 0.121357, 0.121357, 0.121357, 0.121357, 0.121357, 0.121357, 0.121357, 0.121357, 0.121357, 0.348455, 0.188895, 0.144662]"
CC(C)NC(c1ccc(NCCO)cc1)=c1ccc(=C(C#N)C#N)cc1,"[-0.394404, 0.251421, -0.394404, -0.273848, 0.266521, -0.079852, -0.076342, -0.221054, 0.27764, -0.332045, -0.035934, 0.111239, -0.62178, -0.221054, -0.076342, -0.035811, -0.103696, -0.160013, 0.117807, -0.251597, 0.361484, -0.684603, 0.361484, -0.684603, -0.160013, -0.103696, 0.122895, 0.122895, 0.122895, 0.060282, 0.122895, 0.122895, 0.122895, 0.34056, 0.123563, 0.131676, 0.315338, 0.083135, 0.083135, 0.061799, 0.061799, 0.436637, 0.131676, 0.123563, 0.121575, 0.114903, 0.114903, 0.121575]"
[NH2+]=C(NCc1ccc(F)c(Cl)c1)c1ccccc1,"[-0.607936, 0.490852, -0.33639, -0.021824, 0.071588, -0.118438, -0.205222, 0.234372, -0.146981, 0.035321, -0.102224, -0.179724, -0.034863, -0.118288, -0.090026, -0.08324, -0.084856, -0.122429, 0.407138, 0.407138, 0.361067, 0.094121, 0.094121, 0.130968, 0.160233, 0.152419, 0.132356, 0.117974, 0.112442, 0.117974, 0.132356]"
CC(C(N)=O)n1nnc(-c2ccc(Br)cc2)n1,"[-0.371518, -0.009364, 0.62198, -0.672302, -0.701856, 0.257025, -0.136995, -0.320386, 0.272029, 0.01075, -0.085073, -0.137042, 0.12029, -0.136663, -0.137042, -0.085073, -0.357257, 0.134379, 0.134379, 0.134379, 0.15268, 0.393684, 0.393684, 0.12239, 0.140266, 0.140266, 0.12239]"
COc1cc2c(cc1OC)C1=[N+](CC2)C(c2ccccc2)CC(=O)C1,"[-0.140986, -0.168677, 0.201508, -0.281255, 0.127743, -0.084291, -0.200668, 0.137141, -0.251395, -0.130792, 0.302546, -0.01232, -0.042843, -0.192259, 0.096708, 0.031811, -0.140817, -0.092373, -0.096396, -0.092373, -0.140817, -0.337736, 0.593658, -0.562829, -0.385482, 0.108384, 0.108384, 0.108384, 0.153716, 0.161476, 0.108384, 0.108384, 0.108384, 0.112694, 0.112694, 0.120867, 0.120867, 0.121994, 0.120496, 0.111981, 0.110419, 0.111981, 0.120496, 0.156174, 0.156174, 0.21043, 0.21043]"
[NH3+]CCc1sc(Br)nc1Br,"[-0.434497, 0.062564, -0.191362, -0.022451, 0.113085, 0.167822, -0.012912, -0.413982, 0.155159, -0.061487, 0.39641, 0.39641, 0.39641, 0.09501, 0.09501, 0.129405, 0.129405]"
CCOc1ccccc1-c1ccc(C(C)[NH3+])c(=O)[nH]1,"[-0.3736, 0.11867, -0.276309, 0.248985, -0.234975, -0.056555, -0.134678, -0.107146, -0.108961, 0.258867, -0.241013, -0.03542, -0.16665, 0.234738, -0.401245, -0.486066, 0.529669, -0.72979, -0.343431, 0.118997, 0.118997, 0.118997, 0.07061, 0.07061, 0.135602, 0.111535, 0.110109, 0.125779, 0.135022, 0.14656, 0.076042, 0.130649, 0.130649, 0.130649, 0.399738, 0.399738, 0.399738, 0.374892]"
CC(=O)c1ncc(C(F)(F)F)cc1-n1cncn1,"[-0.477583, 0.524964, -0.50876, 0.06808, -0.319583, 0.105124, -0.140994, 0.771966, -0.2486, -0.2486, -0.2486, -0.089375, 0.108458, 0.11571, 0.140548, -0.485449, 0.177237, -0.35894, 0.165572, 0.165572, 0.165572, 0.131838, 0.161907, 0.167864, 0.156068]"
CC([NH3+])c1cc(Cl)ccc1I,"[-0.395774, 0.208758, -0.470628, 0.023924, -0.197359, 0.164085, -0.132237, -0.140276, -0.097873, 0.003778, -0.064709, 0.126437, 0.126437, 0.126437, 0.115756, 0.389385, 0.389385, 0.389385, 0.153411, 0.147654, 0.134023]"
ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)S(=O)(=O)C,"[-0.20359, -0.063761, -0.068467, -0.174102, 1.240873, -0.625745, -0.625745, -0.55992, -0.421229, 1.270763, -0.601554, -0.601554, -0.574228, 1.270763, -0.601554, -0.601554, -0.574228, 0.123924, 0.123924, 0.111766, 0.111766, 0.223192, 0.223192, 0.223192, 0.228979, 0.228979, 0.228979, 0.228979, 0.228979, 0.228979]"
CN(Cc1nc(-c2ccc3c(c2)OCO3)no1)c1ccnn1C,"[-0.227796, -0.164103, -0.138914, 0.424458, -0.526549, 0.324857, -0.000835, -0.1076, -0.201508, 0.176026, 0.165198, -0.22383, -0.267658, 0.221135, -0.262562, -0.327135, -0.087655, 0.18959, -0.330199, 0.012747, -0.462203, 0.170866, -0.248379, 0.110026, 0.110026, 0.110026, 0.134997, 0.134997, 0.114346, 0.156797, 0.151156, 0.094607, 0.094607, 0.167761, 0.128525, 0.128059, 0.128059, 0.128059]"
CCN1C(=O)CC(C(=O)[O-])C2=C1CC[NH+](Cc1ccccc1)C2,"[-0.357073, 0.024674, -0.149332, 0.559554, -0.665336, -0.280201, -0.1134, 0.702793, -0.771832, -0.834154, -0.07566, 0.110265, -0.211032, -0.026002, -0.011918, -0.096622, 0.057428, -0.149018, -0.092364, -0.093816, -0.094334, -0.142291, -0.0505, 0.113264, 0.1124, 0.121539, 0.088323, 0.081623, 0.137709, 0.124712, 0.103871, 0.120342, 0.124782, 0.108004, 0.128013, 0.317228, 0.133367, 0.134742, 0.130559, 0.110135, 0.107512, 0.110822, 0.118715, 0.12301, 0.109499]"
Cc1ncc(-c2nc3cc(Br)oc3o2)o1,"[-0.458241, 0.504836, -0.510191, -0.030887, 0.070378, 0.317903, -0.452431, 0.077618, -0.271929, 0.179078, -0.040297, -0.184873, 0.329669, -0.197415, -0.20174, 0.165638, 0.165638, 0.165638, 0.167964, 0.203645]"
COc1ccccc1NC(=O)C1=C(C)[NH+]=C2NC=NN2C1CC(C)C,"[-0.127344, -0.21057, 0.166054, -0.228609, -0.087284, -0.119364, -0.175282, 0.133634, -0.39071, 0.575458, -0.603931, -0.28929, 0.286917, -0.403997, -0.377399, 0.452027, -0.309755, 0.169348, -0.311173, 0.026207, 0.125055, -0.231652, 0.132722, -0.364296, -0.364296, 0.106004, 0.106004, 0.106004, 0.133124, 0.110913, 0.108479, 0.120165, 0.314563, 0.147557, 0.147557, 0.147557, 0.399118, 0.42141, 0.195971, 0.089553, 0.098092, 0.098092, 0.039652, 0.106286, 0.106286, 0.106286, 0.106286, 0.106286, 0.106286]"
S(c1ccc([N+]([O-])=O)cc1)c1c(CC)[nH]c2nc(N)[nH]c(=O)c12,"[-0.13299, 0.102384, -0.110336, -0.101116, 0.052145, 0.60049, -0.426917, -0.42748, -0.101116, -0.110336, -0.094394, 0.178608, -0.13837, -0.31389, -0.33088, 0.381303, -0.674386, 0.628668, -0.723675, -0.478797, 0.58299, -0.691316, -0.299956, 0.12963, 0.145949, 0.145949, 0.12963, 0.093162, 0.093162, 0.103538, 0.103538, 0.103538, 0.377674, 0.402537, 0.402537, 0.398522]"
CSc1c(C(C)=O)sc2nc(N)c(C#N)nc12,"[-0.34885, -0.064837, -0.048718, -0.114725, 0.571304, -0.496878, -0.51225, 0.080088, 0.163831, -0.424769, 0.416784, -0.620264, 0.039026, 0.298309, -0.470326, -0.316134, 0.112604, 0.145773, 0.145773, 0.145773, 0.170316, 0.170316, 0.170316, 0.39377, 0.39377]"
Cc1cc(Br)c(C)c(O)c1CC(C)[NH3+],"[-0.363745, 0.13419, -0.26015, 0.073915, -0.137443, -0.031479, -0.362927, 0.221215, -0.499131, -0.074272, -0.216329, 0.245005, -0.401779, -0.485845, 0.120253, 0.120253, 0.120253, 0.124159, 0.128761, 0.128761, 0.128761, 0.438327, 0.103687, 0.103687, 0.06677, 0.12601, 0.12601, 0.12601, 0.399024, 0.399024, 0.399024]"
S(=O)(=O)(c1nc(OC)ccc1[N+]([O-])=O)c1ccccc1,"[1.059849, -0.612442, -0.61282, 0.050954, -0.408927, 0.441823, -0.2219, -0.139153, -0.214424, -0.023486, -0.007748, 0.596767, -0.392077, -0.383165, -0.121993, -0.07159, -0.082796, -0.051945, -0.089254, -0.069999, 0.120029, 0.124512, 0.120558, 0.176831, 0.177742, 0.12345, 0.127681, 0.122764, 0.129223, 0.131535]"
OCc1cc(-c2ccc(OCC3CCCO3)cc2)on1,"[-0.616324, 0.08237, 0.204093, -0.346381, 0.221084, -0.026438, -0.083549, -0.227772, 0.279527, -0.250281, -0.016856, 0.179455, -0.187541, -0.150209, 0.080556, -0.387348, -0.227772, -0.083549, -0.076174, -0.37259, 0.438747, 0.091241, 0.091241, 0.185448, 0.118509, 0.138811, 0.083876, 0.083876, 0.054234, 0.091881, 0.091881, 0.084185, 0.084185, 0.055132, 0.055132, 0.138811, 0.118509]"
CCOC(=O)c1c(C)c2c(n1C)CCc1cnoc1-2,"[-0.364036, 0.124355, -0.274923, 0.570935, -0.64086, -0.152429, 0.107945, -0.349958, -0.190568, 0.154836, 0.043907, -0.228704, -0.180867, -0.111188, -0.072293, -0.000803, -0.360768, -0.066091, 0.188906, 0.117823, 0.11648, 0.119258, 0.066497, 0.067469, 0.122982, 0.121615, 0.122975, 0.125041, 0.121458, 0.126203, 0.110459, 0.104994, 0.089312, 0.101435, 0.168605]"
CCOc1cccc2c1N(C)CCC1(CC[NH2+]C1)C2,"[-0.372729, 0.112629, -0.260161, 0.188169, -0.236573, -0.091391, -0.190997, 0.04929, 0.011245, -0.164729, -0.230308, -0.01804, -0.22517, 0.142884, -0.212167, 0.007933, -0.186266, -0.055672, -0.215617, 0.11715, 0.108474, 0.122209, 0.070464, 0.058007, 0.129949, 0.107059, 0.108577, 0.089322, 0.087013, 0.103944, 0.057015, 0.085975, 0.087498, 0.096499, 0.093376, 0.099259, 0.102196, 0.101044, 0.369141, 0.356799, 0.114237, 0.10495, 0.084225, 0.093287]"
CC(N(C)c1ccc2nnc(C(F)(F)F)n2n1)C1(C)CC1,"[-0.380934, 0.107754, -0.110189, -0.217251, 0.307705, -0.182639, -0.104858, 0.239203, -0.365594, -0.276971, -0.019744, 0.757651, -0.242452, -0.242452, -0.242452, 0.165833, -0.357865, 0.143805, -0.379415, -0.265177, -0.265177, 0.120326, 0.120326, 0.120326, 0.075661, 0.113352, 0.113352, 0.113352, 0.172202, 0.176357, 0.112386, 0.112386, 0.112386, 0.117203, 0.117203, 0.117203, 0.117203]"
Cc1nc(COc2ccccc2)[nH]c(=O)c1Cl,"[-0.408076, 0.33793, -0.529159, 0.429063, -0.050901, -0.242066, 0.2616, -0.223925, -0.075052, -0.145166, -0.068535, -0.245184, -0.372567, 0.549916, -0.664968, -0.142248, -0.070897, 0.14508, 0.14508, 0.14508, 0.121847, 0.121847, 0.136148, 0.109856, 0.106731, 0.109856, 0.136148, 0.382563]"
Cc1ccc(S(=O)(=O)C2C=c3c(=O)n(C)c(=O)n(C)c3=N2)cc1,"[-0.387298, 0.200653, -0.150499, -0.06617, -0.143089, 1.081824, -0.631485, -0.631485, -0.040958, -0.022576, -0.150742, 0.546788, -0.568865, -0.18299, -0.206155, 0.603829, -0.595759, -0.128445, -0.202772, 0.350457, -0.520648, -0.06617, -0.150499, 0.129811, 0.129811, 0.129811, 0.132212, 0.131348, 0.203439, 0.168885, 0.129159, 0.129159, 0.129159, 0.1289, 0.1289, 0.1289, 0.131348, 0.132212]"
COC(=O)c1cn(C2COC3C(NC(=O)C4CC4)COC23)nn1,"[-0.126509, -0.251955, 0.599153, -0.599988, -0.034693, -0.064757, 0.14658, 0.001915, 0.016176, -0.348145, 0.086354, 0.088142, -0.435163, 0.598062, -0.695581, -0.157112, -0.211135, -0.211135, 0.013638, -0.348145, 0.095085, -0.140928, -0.276137, 0.116851, 0.116851, 0.116851, 0.203866, 0.143116, 0.092388, 0.092388, 0.085628, 0.089064, 0.361446, 0.126047, 0.116046, 0.116046, 0.116046, 0.116046, 0.090343, 0.090343, 0.066911]"
S=c1n(N)c([C@@H](NC(=O)OC(C)(C)C)CC(C)C)n[nH]1,"[-0.745295, 0.314296, 0.088705, -0.536368, 0.208785, 0.121988, -0.495175, 0.758828, -0.669094, -0.386932, 0.456604, -0.434292, -0.438262, -0.426118, -0.217948, 0.12746, -0.360138, -0.364792, -0.32998, -0.143578, 0.341067, 0.33157, 0.063842, 0.361064, 0.124689, 0.12958, 0.120806, 0.120961, 0.125643, 0.13153, 0.122968, 0.123351, 0.126766, 0.090419, 0.097334, 0.0421, 0.102842, 0.102559, 0.10587, 0.108359, 0.093582, 0.10994, 0.394463]"
O=C(CC(C(=O)[O-])c1ccccc1)c1cc(F)ccc1F,"[-0.512142, 0.517292, -0.280401, -0.129298, 0.712682, -0.797264, -0.85052, 0.090293, -0.157086, -0.100575, -0.116259, -0.094221, -0.150253, -0.137957, -0.21594, 0.280329, -0.163964, -0.176057, -0.190547, 0.266679, -0.145903, 0.132534, 0.118991, 0.091723, 0.108808, 0.107264, 0.106009, 0.104471, 0.105998, 0.15557, 0.162547, 0.157196]"
C[NH+]1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccccc12,"[-0.249119, 0.02707, -0.031178, -0.207466, 0.109111, -0.207466, -0.031178, -0.079888, -0.164176, 0.352537, -0.553251, 0.276781, -0.554745, 0.361556, -0.294999, 0.01601, -0.24547, -0.157771, 0.141616, -0.16839, -0.094523, -0.114192, -0.13691, -0.031274, 0.142792, 0.142792, 0.142792, 0.347291, 0.116078, 0.116078, 0.107689, 0.107689, 0.107689, 0.107689, 0.116078, 0.116078, 0.089036, 0.089036, 0.083065, 0.385011, 0.132056, 0.126855, 0.123293, 0.11208, 0.105863, 0.120287]"
Cc1cc(C)c(C(C#N)c2ccc(N)cn2)c(C)c1,"[-0.373693, 0.170483, -0.2388, 0.122003, -0.374453, -0.066884, -0.099448, 0.364208, -0.544525, 0.185657, -0.154998, -0.16383, 0.262903, -0.703228, -0.017492, -0.432332, 0.122003, -0.374453, -0.2388, 0.118613, 0.118613, 0.118613, 0.115084, 0.122225, 0.122225, 0.122225, 0.137596, 0.124818, 0.136497, 0.365791, 0.365791, 0.10583, 0.122225, 0.122225, 0.122225, 0.115084]"
N#Cc1c[nH]nc1Cc1ccccc1Br,"[-0.558556, 0.358811, -0.149121, 0.001846, -0.060162, -0.38358, 0.201897, -0.220752, 0.06725, -0.131199, -0.095727, -0.084817, -0.142766, 0.05515, -0.11988, 0.173176, 0.372225, 0.120301, 0.120301, 0.116208, 0.114654, 0.118626, 0.126117]"
Cc1nc(C)n(CNC(=O)c2ccc(Cl)cc2Cl)n1,"[-0.413865, 0.415855, -0.631124, 0.377363, -0.428516, 0.071079, 0.109649, -0.412295, 0.577626, -0.670734, -0.122619, -0.06258, -0.162516, 0.181223, -0.122762, -0.22222, 0.14791, -0.090679, -0.426117, 0.143625, 0.143625, 0.143625, 0.15591, 0.15591, 0.15591, 0.091462, 0.091462, 0.339243, 0.144121, 0.150051, 0.170375]"
CC(C(=O)NCc1ccco1)[NH+]1CC[NH+](CC(=O)NC2CC2)CC1,"[-0.375981, 0.018913, 0.521175, -0.638961, -0.375945, -0.0379, 0.18407, -0.255593, -0.208533, 0.017557, -0.180295, -0.030765, -0.076341, -0.080449, 0.011215, -0.198903, 0.561376, -0.651194, -0.399044, 0.144319, -0.260212, -0.260212, -0.080449, -0.076341, 0.138046, 0.138046, 0.138046, 0.155679, 0.358777, 0.109004, 0.109004, 0.161118, 0.147755, 0.125772, 0.323158, 0.151562, 0.151562, 0.15322, 0.15322, 0.323158, 0.176279, 0.176279, 0.357739, 0.075163, 0.124086, 0.124086, 0.124086, 0.124086, 0.15322, 0.15322, 0.151562, 0.151562]"
[O-]C(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)C1,"[-0.784154, 0.638542, -0.78911, 0.246943, -0.636573, -0.275048, 0.161112, -0.321517, 0.635197, -0.614316, -0.325957, -0.015436, 0.036492, -0.102755, -0.23146, 0.354642, -0.554003, -0.251585, -0.084552, 0.126048, -0.627517, 0.232427, -0.640031, -0.281949, 0.395088, 0.106223, 0.119459, 0.067588, 0.154172, 0.106855, 0.120535, 0.135416, 0.472047, 0.148913, 0.120277, 0.057506, 0.408498, 0.038605, 0.44067, 0.101358, 0.111353]"
CC1COC(CO)CN1C(=O)N(c1ccccc1)c1ccccc1,"[-0.388204, 0.137689, 0.01125, -0.358725, 0.154279, 0.072796, -0.649876, -0.094387, -0.19917, 0.608382, -0.67705, -0.309122, 0.195641, -0.18594, -0.076381, -0.12248, -0.076381, -0.18594, 0.195641, -0.18594, -0.076381, -0.12248, -0.076381, -0.18594, 0.117137, 0.117137, 0.117137, 0.077625, 0.08323, 0.08323, 0.049163, 0.065905, 0.065905, 0.45718, 0.108416, 0.108416, 0.124347, 0.108812, 0.105992, 0.108812, 0.124347, 0.124347, 0.108812, 0.105992, 0.108812, 0.124347]"
Cc1cc(N(Cc2cccs2)CC2CCCO2)n2ncnc2n1,"[-0.406405, 0.402861, -0.387066, 0.30433, -0.10604, -0.062126, -0.001994, -0.164466, -0.116979, -0.190243, 0.044614, -0.10182, 0.186258, -0.189078, -0.149766, 0.075304, -0.354327, 0.02212, -0.326413, 0.201175, -0.612096, 0.4587, -0.58904, 0.139685, 0.139685, 0.139685, 0.144649, 0.106644, 0.106644, 0.131959, 0.128792, 0.159969, 0.108317, 0.108317, 0.039179, 0.088886, 0.088886, 0.083905, 0.083905, 0.055315, 0.055315, 0.152761]"
s1c(SC(C([O-])=O)CC([O-])=O)nnc1S,"[0.087448, 0.110184, -0.013587, -0.096792, 0.71159, -0.82351, -0.775389, -0.309866, 0.748637, -0.796954, -0.854446, -0.28915, -0.293508, 0.157468, -0.153118, 0.100787, 0.124841, 0.115559, 0.249804]"
CC(C)(C)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,"[-0.416006, 0.409439, -0.416006, -0.416006, -0.465429, 0.578559, -0.648903, -0.084033, -0.265391, 0.591088, -0.552398, 0.009731, -0.202942, -0.184361, 0.522349, -0.658348, -0.072691, -0.084509, -0.073268, -0.056942, -0.121959, 0.043401, 0.118035, 0.118035, 0.118035, 0.118035, 0.118035, 0.118035, 0.118035, 0.118035, 0.118035, 0.352916, 0.135017, 0.135017, 0.371291, 0.123201, 0.126307, 0.127882, 0.130679]"
Cc1cccc2c1CC1(Cc3c(C)cccc3C1=O)C2=O,"[-0.367895, 0.107295, -0.121147, -0.098425, -0.084093, -0.106178, 0.058127, -0.206691, -0.057172, -0.206691, 0.058127, 0.107295, -0.367895, -0.121147, -0.098425, -0.084093, -0.106178, 0.440335, -0.542907, 0.440335, -0.542907, 0.123782, 0.123782, 0.123782, 0.119749, 0.114083, 0.114089, 0.115449, 0.115449, 0.115449, 0.115449, 0.123782, 0.123782, 0.123782, 0.119749, 0.114083, 0.114089]"
O=c1c(-c2ccccc2)c(N2CCc3ccccc32)c1=O,"[-0.548621, 0.307673, -0.107929, 0.083883, -0.128719, -0.08918, -0.08805, -0.08918, -0.128719, 0.061992, -0.003825, -0.027606, -0.183041, 0.045873, -0.143648, -0.107385, -0.091977, -0.165938, 0.106096, 0.290307, -0.437237, 0.113434, 0.112171, 0.112402, 0.112171, 0.113434, 0.099201, 0.099201, 0.110285, 0.110285, 0.12128, 0.111046, 0.115328, 0.114993]"
Clc1c(-c2n[nH]c(=S)n2C2CCCCC2)nn(C)c1,"[-0.043652, 0.002537, 0.024451, 0.240076, -0.317571, -0.138211, 0.359256, -0.711009, -0.127105, 0.150467, -0.178228, -0.117125, -0.124456, -0.110163, -0.188495, -0.382122, 0.268454, -0.263261, -0.145136, 0.392743, 0.054293, 0.091641, 0.075253, 0.068952, 0.074512, 0.070801, 0.06743, 0.069598, 0.076455, 0.070976, 0.081018, 0.1434, 0.141555, 0.131907, 0.190759]"
NC(=O)C(CCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1,"[-0.684722, 0.614633, -0.678412, 0.068872, -0.142701, -0.36359, 0.804004, -0.268339, -0.268339, -0.268339, -0.576098, 1.20716, -0.63371, -0.63371, -0.134906, -0.050232, -0.148535, 0.181806, -0.123442, -0.148535, -0.050232, 0.395115, 0.395115, 0.104311, 0.0892, 0.0892, 0.157392, 0.157392, 0.321152, 0.139803, 0.154443, 0.154443, 0.139803]"
[O-]C(=O)C1=NN(C(=O)C(CC)CC)[C@H](NC(=O)C)[C@H]([NH3+])C1,"[-0.781768, 0.669549, -0.789426, 0.141335, -0.319158, -0.074842, 0.514743, -0.623533, -0.113776, -0.088378, -0.322257, -0.07936, -0.327393, 0.154552, -0.479556, 0.658466, -0.636065, -0.491411, 0.149478, -0.466851, -0.268478, 0.079096, 0.072961, 0.080895, 0.10533, 0.106727, 0.104316, 0.071998, 0.073057, 0.104495, 0.102651, 0.097998, 0.096085, 0.353387, 0.16241, 0.169482, 0.152339, 0.128898, 0.395418, 0.411745, 0.395042, 0.158263, 0.151535]"
CC(C)(O)C(O)C(O)(c1ccccc1)c1ccccc1,"[-0.436501, 0.389666, -0.436501, -0.671135, 0.080664, -0.575922, 0.230195, -0.638076, 0.018299, -0.125743, -0.096716, -0.10307, -0.096716, -0.125743, 0.018299, -0.125743, -0.096716, -0.10307, -0.096716, -0.125743, 0.120774, 0.120774, 0.120774, 0.120774, 0.120774, 0.120774, 0.44726, 0.048594, 0.424175, 0.409704, 0.10547, 0.107485, 0.105398, 0.107485, 0.10547, 0.10547, 0.107485, 0.105398, 0.107485, 0.10547]"
CCCc1nnc2sc(C3CCCCN3C(=O)C3CC3)nn12,"[-0.325478, -0.060366, -0.210033, 0.288054, -0.383949, -0.381716, 0.193809, 0.062975, 0.141871, 0.075396, -0.165638, -0.11489, -0.147499, -0.030071, -0.213702, 0.544901, -0.643775, -0.153944, -0.209028, -0.199949, -0.243242, 0.063147, 0.103275, 0.103275, 0.103275, 0.072569, 0.072569, 0.118226, 0.118226, 0.111997, 0.097671, 0.097671, 0.082146, 0.082146, 0.082224, 0.082224, 0.08783, 0.08783, 0.130922, 0.119762, 0.119762, 0.119762, 0.119762]"
[NH3+]C(CO)COc1ccc(Oc2ccccc2)cc1,"[-0.479493, 0.120053, 0.056985, -0.628522, -0.001411, -0.270058, 0.244914, -0.205036, -0.180871, 0.228416, -0.28607, 0.266381, -0.223043, -0.071798, -0.139747, -0.071798, -0.223043, -0.180871, -0.205036, 0.405527, 0.405527, 0.405527, 0.091225, 0.082892, 0.082892, 0.456803, 0.090926, 0.090926, 0.136485, 0.139066, 0.129876, 0.110145, 0.106661, 0.110145, 0.129876, 0.139066, 0.136485]"
O=c1n(Cc2ccccc2)nc2cc(Sc3ccccc3)ncn12,"[-0.606888, 0.560062, -0.024843, -0.075602, 0.067331, -0.145946, -0.093299, -0.1013, -0.093299, -0.145946, -0.454804, 0.337325, -0.287548, 0.237614, -0.087986, 0.058818, -0.130629, -0.086147, -0.088917, -0.086147, -0.130629, -0.405434, 0.271717, -0.188434, 0.112367, 0.112367, 0.109465, 0.109419, 0.1095, 0.109419, 0.109465, 0.191004, 0.121244, 0.116929, 0.113604, 0.116929, 0.121244, 0.147978]"
CC(=O)c1c(-c2ccccc2)nnn1-c1ccccc1,"[-0.489159, 0.546483, -0.515349, -0.07251, 0.093536, 0.043294, -0.130724, -0.089647, -0.09418, -0.089647, -0.130724, -0.306007, -0.132492, 0.128139, 0.139171, -0.166461, -0.074782, -0.098646, -0.074782, -0.166461, 0.169619, 0.169619, 0.169619, 0.116852, 0.113603, 0.110738, 0.113603, 0.116852, 0.122317, 0.12095, 0.113908, 0.12095, 0.122317]"
CCCCN1C(=[NH2+])[C@H](c2ccccc2OC)N=C1C,"[-0.327297, -0.07034, -0.15807, -0.039979, -0.143743, 0.422525, -0.547183, 0.033841, -0.057267, -0.111934, -0.132868, -0.064243, -0.233837, 0.20939, -0.211669, -0.133501, -0.521551, 0.444331, -0.446777, 0.100339, 0.100339, 0.100339, 0.069525, 0.069525, 0.084296, 0.084296, 0.113891, 0.113891, 0.392912, 0.392912, 0.148668, 0.114064, 0.111818, 0.114283, 0.134991, 0.112036, 0.112036, 0.112036, 0.169326, 0.169326, 0.169326]"
[NH3+]CCc1cnnn1-c1nc2c(s1)CCCC2,"[-0.435584, 0.069558, -0.237177, 0.152431, -0.12109, -0.253358, -0.185671, 0.075941, 0.229799, -0.48587, 0.189452, -0.035014, 0.044292, -0.145224, -0.118682, -0.120244, -0.178073, 0.396803, 0.396803, 0.396803, 0.10447, 0.10447, 0.137109, 0.137109, 0.172876, 0.096851, 0.096851, 0.079753, 0.079753, 0.077943, 0.077943, 0.099489, 0.099489]"
CCc1nc(C)c(C(C)OC(=O)CC2OCCc3ccccc32)s1,"[-0.310328, -0.143523, 0.229223, -0.499833, 0.249527, -0.387649, -0.148208, 0.250272, -0.407146, -0.322216, 0.681509, -0.61186, -0.364484, 0.198023, -0.33848, 0.069609, -0.208673, 0.071222, -0.156204, -0.103039, -0.10712, -0.140378, -0.025311, 0.015696, 0.107797, 0.107797, 0.107797, 0.106923, 0.106923, 0.132816, 0.132816, 0.132816, 0.069406, 0.131485, 0.131485, 0.131485, 0.149384, 0.149384, 0.040302, 0.065629, 0.065629, 0.099188, 0.099188, 0.113355, 0.106452, 0.107628, 0.11369]"
CN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)[O-])cc2c1CCC2,"[-0.209199, -0.285442, 0.06439, -0.154678, -0.106925, -0.074145, -0.227062, 0.225125, -0.144954, 1.151731, -0.621424, -0.621424, -0.165607, -0.115079, -0.034264, 0.714703, -0.817881, -0.817321, -0.137943, 0.084626, 0.080793, -0.172685, -0.108094, -0.162916, 0.119687, 0.119687, 0.119687, 0.134207, 0.112249, 0.117309, 0.15038, 0.128135, 0.135174, 0.093552, 0.093552, 0.075133, 0.075133, 0.090896, 0.090896]"
O(c1cc(N[C@H](CCC[NH3+])C)c2nc(C=C)ccc2c1)C,"[-0.243882, 0.292227, -0.365388, 0.201364, -0.402761, 0.213617, -0.178392, -0.164772, 0.053793, -0.441418, -0.393532, 0.103081, -0.434862, 0.250581, -0.117216, -0.301037, -0.180267, -0.08488, 0.069954, -0.364168, -0.124543, 0.136354, 0.278585, 0.054183, 0.09045, 0.081001, 0.089728, 0.086459, 0.092424, 0.089026, 0.402825, 0.38989, 0.392005, 0.112522, 0.118515, 0.115176, 0.111338, 0.138587, 0.140956, 0.123295, 0.123143, 0.128197, 0.103417, 0.102301, 0.112124]"
C=CCc1c(C)nc(N)nc1NCc1c[nH]c(=O)[nH]c1=O,"[-0.359812, -0.02533, -0.138892, -0.196597, 0.338207, -0.399547, -0.673956, 0.614825, -0.727302, -0.633918, 0.403188, -0.366426, 0.028387, -0.195853, 0.116818, -0.372175, 0.721806, -0.710893, -0.478396, 0.573544, -0.655063, 0.134353, 0.134353, 0.092886, 0.097279, 0.097279, 0.13062, 0.13062, 0.13062, 0.372745, 0.372745, 0.305301, 0.075742, 0.075742, 0.173932, 0.407458, 0.405712]"
Nc1cc(I)nc(CC[NH3+])c1,"[-0.675404, 0.376631, -0.318758, 0.230627, -0.143907, -0.468506, 0.30275, -0.23555, 0.072854, -0.45358, -0.350599, 0.375877, 0.375877, 0.158744, 0.115552, 0.115552, 0.08309, 0.08309, 0.401546, 0.401546, 0.401546, 0.151023]"
CN=c1scc(-c2cc(C)n(C3CC3)c2C)n1C,"[-0.146993, -0.530971, 0.274488, -0.021888, -0.325356, 0.169288, -0.127678, -0.350116, 0.167281, -0.385609, -0.07454, 0.094431, -0.248367, -0.251101, 0.143651, -0.381949, -0.065479, -0.197766, 0.088365, 0.095238, 0.086523, 0.180969, 0.144599, 0.117304, 0.122856, 0.134893, 0.078497, 0.128706, 0.123958, 0.12261, 0.128635, 0.127168, 0.119384, 0.124521, 0.103205, 0.122182, 0.109061]"
N#Cc1sccc1CS(=O)c1ccc(Cl)cc1,"[-0.49139, 0.324998, -0.118752, 0.137311, -0.137683, -0.161375, 0.119193, -0.306138, 0.581704, -0.689252, -0.059657, -0.08046, -0.148487, 0.166345, -0.138784, -0.148487, -0.08046, 0.188995, 0.15391, 0.167682, 0.167682, 0.129719, 0.146834, 0.146834, 0.129719]"
Cc1c(C(=O)CN)c2cccc(Br)c2n1C,"[-0.412241, 0.233246, -0.271809, 0.479995, -0.569871, -0.052585, -0.744136, 0.024631, -0.136948, -0.098336, -0.161361, 0.033466, -0.115012, 0.050127, 0.012885, -0.234139, 0.147635, 0.146539, 0.147779, 0.090125, 0.083937, 0.282955, 0.335467, 0.110063, 0.11618, 0.125706, 0.136508, 0.114731, 0.124465]"
CCOC(=O)C([NH3+])c1c(Br)cnn1C1CC1,"[-0.362075, 0.121724, -0.263207, 0.567745, -0.548817, 0.015555, -0.437022, 0.0075, -0.062816, -0.038284, -0.039032, -0.344964, 0.14947, 0.042638, -0.243491, -0.23036, 0.120414, 0.121046, 0.125163, 0.081157, 0.080119, 0.162838, 0.414495, 0.412951, 0.359796, 0.160081, 0.09397, 0.130802, 0.140326, 0.126494, 0.135785]"
Cc1cc(C([NH3+])C(=O)[O-])c(Br)s1,"[-0.360965, 0.116134, -0.241862, -0.001447, 0.026841, -0.434736, 0.664533, -0.7801, -0.78575, -0.06809, -0.02564, 0.037394, 0.133375, 0.133375, 0.133375, 0.155228, 0.143527, 0.384936, 0.384936, 0.384936]"
CCCC(C(=O)N1CCc2cccc(F)c2C1)[NH+](C)C,"[-0.323512, -0.084517, -0.178481, -0.023273, 0.466142, -0.616345, -0.124138, -0.034803, -0.192099, 0.086197, -0.177868, -0.066825, -0.243467, 0.249453, -0.155462, -0.096979, -0.042687, 0.064404, -0.244033, -0.244033, 0.103783, 0.103783, 0.103783, 0.07741, 0.07741, 0.099669, 0.099669, 0.127727, 0.10121, 0.10121, 0.105284, 0.105284, 0.116823, 0.1148, 0.144634, 0.09752, 0.09752, 0.332774, 0.145338, 0.145338, 0.145338, 0.145338, 0.145338, 0.145338]"
CC1Oc2ccccc2OC1C(=O)N1CCCn2ncnc21,"[-0.40636, 0.193952, -0.282538, 0.148489, -0.199475, -0.110755, -0.114338, -0.194538, 0.142304, -0.260224, -0.00305, 0.517002, -0.577014, -0.193289, -0.032376, -0.169993, -0.04161, 0.077839, -0.417836, 0.179432, -0.559329, 0.387347, 0.132033, 0.132033, 0.132033, 0.094266, 0.138344, 0.108791, 0.108791, 0.140738, 0.12289, 0.108746, 0.108746, 0.115272, 0.115272, 0.10618, 0.10618, 0.146042]"
O=S(=O)(c1ccccc1)N1CCN=C1Sc1ccccc1F,"[-0.610178, 1.164663, -0.610178, -0.129923, -0.072303, -0.085905, -0.04822, -0.085905, -0.072303, -0.329496, -0.018939, 0.028663, -0.5083, 0.327213, -0.051312, -0.066493, -0.097065, -0.115361, -0.045987, -0.226021, 0.264727, -0.152484, 0.137873, 0.130417, 0.124428, 0.130417, 0.137873, 0.089179, 0.089179, 0.088163, 0.088163, 0.126578, 0.120709, 0.120587, 0.157538]"
CCOC(=O)CSc1ncc(OC)c(Cl)n1,"[-0.365479, 0.124045, -0.289491, 0.676772, -0.604298, -0.318242, -0.055398, 0.345329, -0.375716, 0.038105, 0.112589, -0.197143, -0.137604, 0.246268, -0.077516, -0.448096, 0.119396, 0.119396, 0.119396, 0.072363, 0.072363, 0.168109, 0.168109, 0.136238, 0.116835, 0.116835, 0.116835]"
CC(C1CCCO1)n1c(N)nc2cc(Br)ccc12,"[-0.387884, 0.117869, 0.148619, -0.181031, -0.150939, 0.073844, -0.365258, -0.170869, 0.532796, -0.686765, -0.70467, 0.187799, -0.233545, 0.105846, -0.166632, -0.17364, -0.163118, 0.084737, 0.123659, 0.123659, 0.123659, 0.091891, 0.049324, 0.091237, 0.091237, 0.084154, 0.084154, 0.050764, 0.050764, 0.383437, 0.383437, 0.143062, 0.126836, 0.131567]"
CNC(=O)CNC(=O)c1cc(C2CC2)nc2onc(-c3ccco3)c12,"[-0.154476, -0.366187, 0.562231, -0.670458, -0.115821, -0.364545, 0.548609, -0.653984, 0.034642, -0.22808, 0.313706, -0.093244, -0.22183, -0.22183, -0.469659, 0.366557, -0.088904, -0.269346, 0.134016, 0.141328, -0.193211, -0.198197, 0.050633, -0.161936, -0.134474, 0.101384, 0.101384, 0.101384, 0.366109, 0.124704, 0.124704, 0.337161, 0.162438, 0.113129, 0.117134, 0.117134, 0.117134, 0.117134, 0.156857, 0.157679, 0.138995]"
CCc1nc2n(CC[NH+]3CCCCC3)c3ccccc3n2n1,"[-0.310888, -0.156496, 0.375703, -0.612922, 0.360559, -0.116863, -0.059182, -0.080475, -0.001965, -0.041996, -0.153168, -0.132697, -0.153168, -0.041996, 0.085608, -0.166328, -0.098089, -0.102065, -0.159034, 0.077125, 0.064476, -0.450085, 0.106315, 0.106315, 0.106315, 0.104969, 0.104969, 0.127231, 0.127231, 0.122804, 0.122804, 0.329341, 0.117533, 0.117533, 0.094128, 0.094128, 0.079333, 0.079333, 0.094128, 0.094128, 0.117533, 0.117533, 0.143684, 0.111212, 0.11677, 0.138676]"
Cc1c(Cl)c(=O)[nH]c2nnc(C(F)(F)F)n12,"[-0.428497, 0.279909, -0.124667, -0.03252, 0.55926, -0.610403, -0.381461, 0.447675, -0.384798, -0.227732, 0.026519, 0.744739, -0.236193, -0.236193, -0.236193, -0.080851, 0.166338, 0.166338, 0.166338, 0.422391]"
CC(=O)NC(C)(COc1nonc1C)COc1nonc1C,"[-0.495479, 0.686251, -0.736575, -0.47361, 0.270668, -0.429554, -0.02573, -0.18105, 0.290115, -0.357651, 0.062003, -0.287215, 0.185099, -0.375987, -0.035237, -0.177605, 0.287474, -0.357053, 0.060774, -0.29101, 0.190977, -0.377984, 0.176861, 0.164956, 0.15549, 0.337805, 0.132129, 0.131584, 0.134664, 0.101912, 0.113479, 0.149571, 0.151428, 0.151899, 0.107558, 0.104638, 0.153081, 0.148509, 0.152817]"
O1[C@@H](CO)[C@H](O)[C@H](O)[C@H]1N1C=N[C@@H]2C(N)=NC(=[NH2+])N=C(N)[C@H]12,"[-0.364618, 0.116063, 0.051137, -0.621377, 0.13925, -0.610165, 0.130295, -0.603607, 0.206987, -0.235843, 0.21082, -0.476858, 0.041013, 0.504306, -0.577652, -0.658199, 0.66665, -0.664416, -0.651526, 0.499699, -0.589076, -0.028978, 0.05948, 0.061139, 0.078172, 0.430941, 0.071119, 0.444165, 0.08472, 0.423182, 0.07953, 0.146374, 0.141214, 0.399296, 0.367302, 0.405999, 0.406588, 0.359392, 0.406836, 0.150645]"
Cc1cc(Sc2ccc3ncccc3c2N)n(C)n1,"[-0.385997, 0.269575, -0.353455, 0.070145, -0.075952, -0.10121, -0.084257, -0.242351, 0.238027, -0.475085, 0.132652, -0.161948, -0.061751, -0.078162, 0.26421, -0.629029, 0.199804, -0.251541, -0.516787, 0.130514, 0.130514, 0.130514, 0.159615, 0.117698, 0.116673, 0.09096, 0.126312, 0.145411, 0.355925, 0.355925, 0.127683, 0.127683, 0.127683]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1Cc1ccccc1,"[-0.440805, 0.480593, -0.592578, 0.118501, -0.454326, 0.572631, -0.602036, -0.003499, -0.349372, -0.349372, 0.724449, -0.235545, -0.235545, -0.235545, 0.464984, -0.508662, -0.186748, -0.059371, 0.066298, -0.146187, -0.089937, -0.103375, -0.089937, -0.146187, 0.166598, 0.166598, 0.166598, 0.36208, 0.089379, 0.112265, 0.112265, 0.112265, 0.112265, 0.112265, 0.112265, 0.114789, 0.114789, 0.110969, 0.108341, 0.108529, 0.108341, 0.110969]"
O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCCCC1,"[-0.690939, 0.524385, -0.22617, 0.181848, 0.014998, -0.120821, -0.088117, -0.094841, -0.088117, -0.120821, -0.203895, 0.175336, -0.166399, -0.241368, 0.321391, -0.583645, -0.268082, 0.011156, -0.137314, -0.021826, -0.144803, -0.120006, -0.144803, -0.021826, 0.112877, 0.112421, 0.110629, 0.112421, 0.112877, 0.144847, 0.146192, 0.475536, 0.142697, 0.077307, 0.077307, 0.083685, 0.083685, 0.070109, 0.070109, 0.083685, 0.083685, 0.077307, 0.077307]"
[O-]C(=O)C12C(C3C(=O)C=C(C)C(=O)CC3(C)CC1)CCC2C(C)C,"[-0.832953, 0.683444, -0.8209, -0.038486, -0.004056, -0.18439, 0.520245, -0.567045, -0.278796, 0.082012, -0.364464, 0.496917, -0.532064, -0.336098, 0.20588, -0.400962, -0.181606, -0.159143, -0.161747, -0.154904, -0.021425, 0.099788, -0.367012, -0.362426, 0.0611, 0.087321, 0.172844, 0.140054, 0.135995, 0.13132, 0.125225, 0.131704, 0.125994, 0.112259, 0.118714, 0.074542, 0.0951, 0.076125, 0.082521, 0.080546, 0.063579, 0.07214, 0.079333, 0.054421, 0.039709, 0.103564, 0.104909, 0.106267, 0.10184, 0.103918, 0.099145]"
Cn1c(=O)c(S(=O)C2CCCCC2)c(O)c2ccccc12,"[-0.218915, -0.081966, 0.511811, -0.634403, -0.366076, 0.586566, -0.743077, -0.07986, -0.149037, -0.114759, -0.128886, -0.114759, -0.149037, 0.361023, -0.474015, -0.121806, -0.102108, -0.115153, -0.045083, -0.197801, 0.18178, 0.123542, 0.123542, 0.123542, 0.095525, 0.07993, 0.07993, 0.074193, 0.074193, 0.069813, 0.069813, 0.074193, 0.074193, 0.07993, 0.07993, 0.453282, 0.142334, 0.121059, 0.123059, 0.13356]"
Cc1nc(=O)c(-c2ccccc2)c(C)n1CC1CCCO1,"[-0.453498, 0.477551, -0.627495, 0.575901, -0.719903, -0.210394, 0.092178, -0.147212, -0.092716, -0.10374, -0.092716, -0.147212, 0.263196, -0.415964, -0.090497, -0.125016, 0.191473, -0.185339, -0.147202, 0.072338, -0.356676, 0.153603, 0.153603, 0.153603, 0.116968, 0.108722, 0.108358, 0.108722, 0.116968, 0.151842, 0.151842, 0.151842, 0.122814, 0.122814, 0.048392, 0.094519, 0.094519, 0.08436, 0.08436, 0.057547, 0.057547]"
O=C(OCC)N1CCN(C(=O)n2nnc3c2nccc3)CC1,"[-0.70714, 0.682815, -0.305719, 0.128184, -0.362678, -0.231496, -0.032902, -0.049842, -0.143341, 0.593329, -0.638521, -0.071695, -0.059192, -0.274961, 0.082534, 0.249771, -0.424641, 0.131832, -0.14484, -0.064803, -0.049842, -0.032902, 0.069723, 0.069723, 0.118229, 0.118229, 0.118229, 0.098612, 0.098612, 0.106673, 0.106673, 0.114159, 0.141834, 0.154786, 0.106673, 0.106673, 0.098612, 0.098612]"
O=C(N=C(N)N)c1c(C)n(-c2c3c(nccc3)ccc2)nc1,"[-0.659744, 0.6134, -0.757907, 0.707557, -0.71426, -0.71426, -0.232867, 0.219243, -0.398249, 0.081606, 0.101893, -0.035259, 0.219665, -0.452311, 0.136578, -0.138268, -0.063611, -0.16093, -0.060993, -0.154318, -0.395074, 0.018337, 0.385114, 0.385114, 0.385114, 0.385114, 0.139272, 0.139272, 0.139272, 0.09583, 0.136598, 0.119743, 0.124769, 0.126069, 0.146758, 0.131734]"
[NH3+]C1(Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)COC1,"[-0.507796, 0.272387, -0.284855, 0.250309, -0.346063, 0.247893, -0.130134, 0.002682, -0.063881, -0.040383, -0.202227, 0.178389, -0.210443, -0.081413, -0.143156, -0.079304, -0.21682, -0.05295, -0.069752, -0.071681, -0.327886, -0.032965, -0.353644, -0.02449, 0.406881, 0.418917, 0.410791, 0.16257, 0.143728, 0.207978, 0.164183, 0.175849, 0.336618, 0.132257, 0.145683, 0.078141, 0.101744, 0.118893, 0.104813, 0.101251, 0.104966, 0.114327, 0.111252, 0.077506, 0.125351, 0.13484, 0.114826, 0.095145, 0.113057, 0.086615]"
CC(=O)Nc1cccc2c1N(Cc1cccc3cccnc13)CCC2,"[-0.494051, 0.662898, -0.668532, -0.412731, 0.164128, -0.207246, -0.093545, -0.170919, 0.050351, 0.030538, -0.19587, -0.065213, 0.007558, -0.120341, -0.084643, -0.139177, 0.025004, -0.081238, -0.152912, 0.116644, -0.396794, 0.160358, -0.013462, -0.136534, -0.156509, 0.161728, 0.160327, 0.148319, 0.315467, 0.119791, 0.10514, 0.109127, 0.07609, 0.073297, 0.10599, 0.11231, 0.114923, 0.126865, 0.126726, 0.08806, 0.063021, 0.050319, 0.0705, 0.081242, 0.072858, 0.090138]"
COC(=O)CC1c2ccccc2N2C(=O)Cc3c([nH]c4ccccc34)C12,"[-0.130281, -0.262309, 0.659334, -0.608106, -0.328389, -0.020425, -0.015913, -0.127337, -0.108899, -0.087336, -0.174422, 0.146592, -0.204528, 0.57094, -0.654172, -0.269071, -0.08012, 0.09148, -0.315964, 0.167115, -0.202112, -0.115174, -0.145026, -0.143887, -0.039171, 0.06764, 0.113611, 0.113611, 0.113611, 0.13568, 0.13568, 0.09715, 0.112233, 0.109374, 0.108901, 0.124624, 0.133693, 0.133693, 0.36191, 0.129371, 0.10183, 0.103642, 0.113112, 0.087816]"
Cc1cc(C)nc(C(C#N)C(=O)C(C)Cc2c(C)nn(C)c2C)n1,"[-0.415403, 0.392987, -0.303512, 0.392987, -0.415403, -0.502978, 0.420675, -0.244439, 0.361184, -0.496212, 0.483977, -0.462837, -0.057483, -0.342698, -0.146515, -0.140526, 0.206286, -0.379403, -0.538599, 0.173601, -0.241473, 0.127778, -0.382346, -0.502978, 0.140476, 0.140476, 0.140476, 0.158405, 0.140476, 0.140476, 0.140476, 0.206802, 0.094596, 0.121509, 0.121509, 0.121509, 0.092427, 0.092427, 0.128358, 0.128358, 0.128358, 0.124584, 0.124584, 0.124584, 0.134154, 0.134154, 0.134154]"
CCOC(=O)CS(=O)(=O)N1C(C)CC2C[NH2+]CC12,"[-0.367338, 0.124154, -0.281704, 0.691931, -0.608995, -0.501395, 1.222413, -0.624808, -0.620836, -0.379493, 0.209188, -0.401668, -0.21121, -0.026141, -0.033271, -0.189062, -0.062998, 0.086373, 0.120033, 0.120033, 0.120033, 0.075536, 0.075536, 0.227892, 0.227892, 0.052628, 0.121578, 0.121578, 0.121578, 0.106023, 0.106023, 0.089908, 0.114023, 0.114023, 0.37429, 0.37429, 0.119541, 0.119541, 0.072878]"
Clc1ccc(N2C(=O)N=C(N3CCOCC3)C2(OC)OC)cc1,"[-0.148987, 0.154064, -0.151222, -0.146451, 0.195416, -0.376855, 0.700594, -0.666855, -0.689217, 0.293598, -0.040708, -0.061174, 0.047704, -0.353854, 0.049168, -0.075137, 0.47952, -0.300982, -0.11258, -0.3246, -0.122727, -0.14873, -0.146203, 0.14311, 0.134414, 0.112183, 0.106945, 0.068343, 0.094036, 0.066774, 0.093589, 0.10423, 0.113251, 0.119056, 0.096295, 0.103533, 0.104772, 0.091119, 0.1198, 0.136151, 0.138616]"
CCOC(COc1ccccc1C(C)(C)C)C(=O)[O-],"[-0.369164, 0.120865, -0.332776, 0.025517, 0.008042, -0.21463, 0.219804, -0.248141, -0.087537, -0.14953, -0.134872, -0.052311, 0.252687, -0.385515, -0.385515, -0.385515, 0.678279, -0.825223, -0.811475, 0.1158, 0.1158, 0.1158, 0.051505, 0.051505, 0.078777, 0.080422, 0.080422, 0.123706, 0.107107, 0.103922, 0.102595, 0.105517, 0.105517, 0.105517, 0.105517, 0.105517, 0.105517, 0.105517, 0.105517, 0.105517]"
CN1C(=O)C(O)=C(c2ccc3ccccc3n2)C1c1ccnn1C,"[-0.210671, -0.104288, 0.425138, -0.631065, 0.15928, -0.468462, -0.166193, 0.273526, -0.190384, -0.060294, 0.0287, -0.137516, -0.096182, -0.070303, -0.17477, 0.209693, -0.471949, 0.036419, 0.064149, -0.265585, 0.005025, -0.441214, 0.200165, -0.253663, 0.118232, 0.118232, 0.118232, 0.4589, 0.139275, 0.125045, 0.119755, 0.112672, 0.112206, 0.118642, 0.118609, 0.154945, 0.132092, 0.131201, 0.131201, 0.131201]"
CCC(CC)C([NH3+])c1c(C)nc2ccc(Cl)cn12,"[-0.322782, -0.112869, -0.034557, -0.112869, -0.322782, 0.124809, -0.462602, -0.073432, 0.240587, -0.392552, -0.611056, 0.293279, -0.165732, -0.133298, 0.102611, -0.108225, -0.084258, 0.036001, 0.103119, 0.103119, 0.103119, 0.07118, 0.07118, 0.080551, 0.07118, 0.07118, 0.103119, 0.103119, 0.103119, 0.119583, 0.392211, 0.392211, 0.392211, 0.137647, 0.137647, 0.137647, 0.158926, 0.148395, 0.13926]"
Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2C(C)C,"[-0.36956, 0.155145, -0.21476, 0.096018, -0.371079, 0.07993, -0.119676, -0.173538, 0.317357, -0.365658, 0.089863, -0.218524, 0.089863, -0.365658, 0.437847, -0.59937, -0.175426, 0.24325, -0.395968, -0.395968, 0.118224, 0.118224, 0.118224, 0.117457, 0.120958, 0.120958, 0.120958, 0.120495, 0.074065, 0.074065, 0.10623, 0.10623, 0.074065, 0.074065, 0.06077, 0.121822, 0.121822, 0.121822, 0.121822, 0.121822, 0.121822]"
O=C1NC(O)(C(F)(F)F)CC1c1c[nH]c2ccccc12,"[-0.664004, 0.603636, -0.47957, 0.326529, -0.634718, 0.66287, -0.239295, -0.239295, -0.239295, -0.267902, -0.09819, -0.081346, -0.054315, -0.283685, 0.166192, -0.201722, -0.122118, -0.14453, -0.142665, -0.046028, 0.385034, 0.463988, 0.134568, 0.134568, 0.12773, 0.127516, 0.363311, 0.125104, 0.103953, 0.102417, 0.111263]"
COc1cccc(CN(C)C(=[NH2+])c2ccccc2)c1,"[-0.13193, -0.247916, 0.27301, -0.250069, -0.051036, -0.185434, 0.101105, -0.089013, -0.037366, -0.242082, 0.407905, -0.586402, -0.032092, -0.118452, -0.084754, -0.085733, -0.084754, -0.118452, -0.274631, 0.106908, 0.106908, 0.106908, 0.131516, 0.110335, 0.093626, 0.109428, 0.109428, 0.136878, 0.136878, 0.136878, 0.398793, 0.398793, 0.133672, 0.118138, 0.11569, 0.118138, 0.133672, 0.135507]"
O=C1CCCC1C(O)(C(F)(F)Cl)C(F)(F)Cl,"[-0.513802, 0.527362, -0.266339, -0.102442, -0.149258, -0.194956, 0.062464, -0.560549, 0.53972, -0.192904, -0.192904, -0.164849, 0.53972, -0.192904, -0.192904, -0.164849, 0.134753, 0.134753, 0.083071, 0.083071, 0.096139, 0.096139, 0.157337, 0.434129]"
O=C(c1ccccc1S(=O)(=O)[O-])n1nnc2cc(Cl)ccc12,"[-0.478574, 0.529827, -0.055438, -0.102697, -0.06572, -0.072175, -0.081539, -0.119292, 1.28015, -0.743657, -0.743657, -0.773776, -0.01607, -0.087151, -0.264073, 0.133727, -0.195845, 0.156235, -0.130515, -0.130684, -0.123119, 0.093946, 0.142819, 0.126889, 0.127861, 0.131721, 0.171248, 0.147228, 0.14233]"
O=S(=O)([O-])CCCCC(Cl)(Cl)Cl,"[-0.806106, 1.341363, -0.806106, -0.796622, -0.325653, -0.087621, -0.111131, -0.247045, 0.347853, -0.140228, -0.140228, -0.140228, 0.155797, 0.155797, 0.085416, 0.085416, 0.082257, 0.082257, 0.132407, 0.132407]"
[O-]C(=O)c1cc(/C=C/C(O)(C)C)c(OC)c(CC=C(C)C)c1,"[-0.833188, 0.706152, -0.832038, -0.06816, -0.155188, 0.015436, -0.125262, -0.177667, 0.442774, -0.677295, -0.414512, -0.438262, 0.153974, -0.267494, -0.118874, 0.019638, -0.137012, -0.211885, 0.175016, -0.374895, -0.379638, -0.158348, 0.113103, 0.110207, 0.106287, 0.435477, 0.124086, 0.118778, 0.121359, 0.122153, 0.123845, 0.127276, 0.108224, 0.087568, 0.08461, 0.09359, 0.081322, 0.092613, 0.116347, 0.120335, 0.113724, 0.112303, 0.113498, 0.113914, 0.116109]"
Cc1nc(C(N)=NC(=O)c2ccc(Cl)cc2)cs1,"[-0.402042, 0.275993, -0.420391, 0.089475, 0.475911, -0.607461, -0.620024, 0.577546, -0.659024, -0.066082, -0.062618, -0.16616, 0.17428, -0.13923, -0.16616, -0.062618, -0.205573, 0.079691, 0.149881, 0.149881, 0.149881, 0.375418, 0.375418, 0.11719, 0.143021, 0.143021, 0.11719, 0.183589]"
Cc1oc(-c2cccs2)nc1C(=O)NC(C)COCC(F)(F)F,"[-0.42004, 0.283466, -0.199617, 0.384027, -0.106632, -0.119401, -0.117564, -0.168375, 0.104067, -0.501088, -0.071462, 0.560951, -0.680752, -0.4237, 0.201045, -0.394574, 0.007756, -0.273069, -0.166147, 0.747641, -0.256964, -0.256964, -0.256964, 0.155693, 0.155693, 0.155693, 0.146683, 0.140692, 0.173757, 0.326961, 0.067533, 0.122094, 0.122094, 0.122094, 0.076283, 0.076283, 0.141406, 0.141406]"
Cc1nc(C(=O)Nc2ncc[nH]2)c(-c2ccccc2Cl)s1,"[-0.404377, 0.286248, -0.404237, 0.012824, 0.549178, -0.611237, -0.435324, 0.504278, -0.602112, -0.064034, -0.069304, -0.307551, -0.01535, 0.009279, -0.118869, -0.098446, -0.067605, -0.15983, 0.120566, -0.122347, 0.036128, 0.15139, 0.15139, 0.15139, 0.359609, 0.127908, 0.138719, 0.383588, 0.128282, 0.116191, 0.116328, 0.137326]"
CC(=O)NC(C)(C)c1noc(-c2sc3cccc(F)c3c2C)n1,"[-0.488129, 0.685042, -0.742249, -0.46246, 0.313333, -0.416865, -0.416865, 0.286868, -0.298657, -0.067331, 0.398971, -0.16025, 0.041905, 0.048458, -0.16631, -0.037856, -0.251967, 0.287737, -0.147503, -0.130006, 0.170721, -0.37787, -0.500045, 0.161817, 0.161817, 0.161817, 0.328517, 0.133617, 0.133617, 0.133617, 0.133617, 0.133617, 0.133617, 0.13649, 0.12478, 0.153429, 0.133653, 0.133653, 0.133653]"
O=C([O-])c1n[nH]c2ccc(Br)c(Cl)c12,"[-0.802893, 0.697311, -0.802665, 0.016975, -0.338283, -0.140002, 0.179425, -0.165953, -0.112888, 0.023865, -0.115183, 0.084667, -0.068672, -0.112082, 0.370398, 0.150597, 0.135382]"
COc1ccc(C(CC(=O)[O-])c2c(O)n(C)c(=O)n(C)c2=O)cc1,"[-0.125841, -0.255949, 0.254827, -0.223582, -0.119358, 0.037596, 0.036145, -0.32354, 0.747395, -0.849213, -0.805915, -0.342764, 0.412743, -0.45158, -0.149812, -0.202997, 0.604772, -0.660577, -0.182812, -0.194228, 0.520918, -0.633429, -0.119358, -0.223582, 0.104844, 0.104844, 0.104844, 0.127676, 0.105256, 0.071577, 0.11844, 0.11844, 0.418752, 0.127039, 0.127039, 0.127039, 0.120472, 0.120472, 0.120472, 0.105256, 0.127676]"
P(=O)(OCC)(OCC)/C=C/n1c(=O)nc(N)cc1,"[1.264785, -0.817726, -0.450291, 0.152058, -0.366507, -0.450291, 0.152058, -0.366507, -0.503191, 0.133832, -0.097306, 0.637335, -0.631098, -0.64341, 0.536329, -0.609266, -0.337021, 0.10545, 0.066809, 0.066809, 0.115537, 0.115537, 0.115537, 0.066809, 0.066809, 0.115537, 0.115537, 0.115537, 0.186035, 0.122288, 0.364486, 0.364486, 0.16525, 0.127768]"
CS(=O)(=O)N(C(=O)c1scnc1Cl)c1cccc(O)c1,"[-0.563388, 1.304819, -0.638694, -0.641404, -0.45663, 0.594974, -0.525841, -0.245268, 0.182004, 0.06123, -0.392214, 0.27374, -0.047774, 0.196852, -0.213063, -0.038818, -0.245083, 0.358684, -0.554999, -0.292986, 0.223096, 0.242056, 0.215723, 0.192238, 0.125137, 0.116786, 0.15185, 0.463429, 0.153542]"
CC(C)(C)OC(=O)N1CC(C2C[NH2+]CC2CF)C1,"[-0.432854, 0.455736, -0.432854, -0.432854, -0.357999, 0.710408, -0.674417, -0.282428, -0.051761, -0.037337, -0.038525, -0.027451, -0.183511, -0.024456, -0.066033, 0.075613, -0.210153, -0.051761, 0.126812, 0.126812, 0.126812, 0.126812, 0.126812, 0.126812, 0.126812, 0.126812, 0.126812, 0.088765, 0.088765, 0.080164, 0.09026, 0.109105, 0.109105, 0.371136, 0.371136, 0.106656, 0.106656, 0.084067, 0.068991, 0.068991, 0.088765, 0.088765]"
[NH3+]C(c1cc(F)c(Cl)c(Cl)c1)C(F)(F)F,"[-0.431357, -0.046897, 0.089375, -0.254213, 0.266983, -0.137439, -0.030232, -0.055663, 0.125205, -0.084415, -0.214875, 0.727465, -0.238616, -0.238616, -0.238616, 0.405888, 0.405888, 0.405888, 0.19053, 0.194231, 0.159484]"
N#Cc1nn(Cc2ccccc2F)c2ncccc12,"[-0.475556, 0.311846, 0.073835, -0.291623, 0.126678, -0.072122, -0.050539, -0.110983, -0.117775, -0.061914, -0.232629, 0.253012, -0.166981, 0.232997, -0.398108, 0.121523, -0.155365, -0.039099, -0.077075, 0.126071, 0.126071, 0.113752, 0.113745, 0.116305, 0.149784, 0.106689, 0.137577, 0.139882]"
Cc1cc(C(F)(F)F)nc2c(Cl)c(C3CC3)nn12,"[-0.418129, 0.310908, -0.28563, 0.093973, 0.735872, -0.244167, -0.244167, -0.244167, -0.391304, 0.22535, -0.107603, -0.040975, 0.167332, -0.048728, -0.218575, -0.218575, -0.401124, 0.105445, 0.156269, 0.156269, 0.156269, 0.176749, 0.107079, 0.117907, 0.117907, 0.117907, 0.117907]"
O(N1C(N)=NC(N)=NC1(CC)C)Cc1ccccc1,"[-0.174719, -0.180944, 0.574266, -0.644382, -0.755802, 0.620349, -0.744529, -0.72546, 0.407473, -0.171251, -0.304763, -0.432347, -0.016411, 0.072898, -0.142244, -0.096158, -0.106877, -0.095494, -0.151895, 0.369147, 0.408042, 0.364081, 0.367165, 0.080859, 0.086568, 0.088905, 0.1057, 0.102242, 0.122534, 0.131662, 0.130138, 0.08141, 0.081591, 0.112516, 0.10652, 0.107317, 0.106936, 0.114959]"
COc1cc2c(cc1OC)C(=O)C1(CO)COC(=O)C1C2,"[-0.138798, -0.175105, 0.190095, -0.278777, 0.128247, -0.110707, -0.18627, 0.136519, -0.254255, -0.128369, 0.433847, -0.539814, -0.040157, 0.081086, -0.586262, 0.024818, -0.291656, 0.631291, -0.618671, -0.157814, -0.178841, 0.105959, 0.105959, 0.105959, 0.148108, 0.137983, 0.105959, 0.105959, 0.105959, 0.069459, 0.069459, 0.444151, 0.096058, 0.096058, 0.129094, 0.116733, 0.116733]"
CSc1nc(C2CC2)cc(C(=O)NCC(C)(C)CC(C)O)c1C#N,"[-0.347653, -0.028775, 0.192662, -0.376573, 0.309778, -0.093588, -0.216724, -0.216724, -0.233466, 0.019174, 0.542182, -0.653446, -0.369422, -0.031471, 0.203986, -0.388956, -0.388956, -0.266003, 0.325957, -0.417358, -0.67886, -0.088055, 0.315913, -0.484635, 0.150957, 0.150957, 0.150957, 0.113522, 0.116543, 0.116543, 0.116543, 0.116543, 0.158312, 0.337739, 0.083279, 0.083279, 0.113328, 0.113328, 0.113328, 0.113328, 0.113328, 0.113328, 0.089195, 0.089195, 0.03511, 0.116717, 0.116717, 0.116717, 0.432221]"
COc1ccc(C)cc1S(=O)(=O)CC([NH3+])c1ccco1,"[-0.132656, -0.203887, 0.269071, -0.222431, -0.085784, 0.137447, -0.376301, -0.123803, -0.236819, 1.170238, -0.668517, -0.668517, -0.386633, 0.171109, -0.466159, 0.123811, -0.222274, -0.203316, 0.030341, -0.160051, 0.113671, 0.113671, 0.113671, 0.143121, 0.12527, 0.122788, 0.122788, 0.122788, 0.127966, 0.179818, 0.179818, 0.12901, 0.402823, 0.402823, 0.402823, 0.167996, 0.151632, 0.132654]"
COc1ccc(-c2cc(=O)[nH]c(NS(C)(=O)=O)n2)cc1,"[-0.129472, -0.24191, 0.273148, -0.239209, -0.079748, -0.023034, 0.318492, -0.433113, 0.617589, -0.721282, -0.437175, 0.606537, -0.586877, 1.331508, -0.58623, -0.606902, -0.606983, -0.580289, -0.092558, -0.221499, 0.107475, 0.107475, 0.107475, 0.136231, 0.114562, 0.159346, 0.359458, 0.402339, 0.231285, 0.231285, 0.231285, 0.114562, 0.136231]"
CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1,"[-0.366121, 0.125294, -0.297563, 0.636061, -0.610953, -0.109155, -0.255545, 0.266146, -0.231637, -0.105895, -0.008732, -0.204962, 0.374882, -0.635135, 0.160597, -0.176281, -0.044136, -0.169508, 0.019359, 0.023534, 0.118087, -0.295652, 0.122027, 0.117912, 0.118416, 0.074198, 0.074147, 0.139422, 0.142021, 0.141348, 0.127667, 0.144783, 0.130036, 0.139598, 0.150147, 0.165591]"
CCC1CCC(C)N1C(=O)c1ccc(Cn2ccccc2=O)o1,"[-0.321972, -0.14035, 0.150021, -0.172824, -0.169687, 0.173569, -0.391911, -0.194938, 0.475677, -0.67812, 0.07461, -0.190139, -0.238411, 0.210117, -0.108022, -0.045877, 0.032615, -0.200638, 0.010305, -0.284029, 0.503873, -0.711274, -0.191684, 0.103224, 0.103224, 0.103224, 0.076116, 0.076116, 0.052353, 0.088087, 0.088087, 0.089228, 0.089228, 0.053478, 0.117976, 0.117976, 0.117976, 0.163454, 0.162624, 0.131056, 0.131056, 0.137327, 0.135697, 0.123654, 0.147926]"
FC(F)(F)COc1ncccc1/C(=N/O)N(Cc1occc1)C,"[-0.254156, 0.778583, -0.254156, -0.254156, -0.162761, -0.230048, 0.395007, -0.463656, 0.116164, -0.176018, -0.035757, -0.153011, 0.268271, -0.282742, -0.391567, -0.160203, -0.104975, 0.184373, -0.169299, 0.004035, -0.208378, -0.265191, -0.21678, 0.144127, 0.144127, 0.100788, 0.130168, 0.117472, 0.440519, 0.101982, 0.101982, 0.130345, 0.145417, 0.160705, 0.106265, 0.106265, 0.106265]"
CCc1nc(CC)c2c(=O)n(CCCO)ccc2c1C(=O)OC,"[-0.313076, -0.155624, 0.270177, -0.417673, 0.300326, -0.147822, -0.313441, -0.200517, 0.49113, -0.621645, -0.06524, -0.035341, -0.188861, 0.140763, -0.649539, 0.051145, -0.26232, 0.148996, -0.232912, 0.627325, -0.591653, -0.246474, -0.134637, 0.099461, 0.111714, 0.108857, 0.093669, 0.09657, 0.099317, 0.100199, 0.10431, 0.092205, 0.094131, 0.105442, 0.088386, 0.08771, 0.088461, 0.044114, 0.055174, 0.44071, 0.144964, 0.136493, 0.12484, 0.112809, 0.117377]"
Cc1nonc1Cn1cccc(C(F)(F)F)c1=O,"[-0.394942, 0.222883, -0.290052, 0.069106, -0.242695, 0.112598, -0.091062, -0.035886, 0.059603, -0.189919, 0.026795, -0.315378, 0.792711, -0.262335, -0.248899, -0.262325, 0.496758, -0.654607, 0.157749, 0.149194, 0.159589, 0.158005, 0.142738, 0.147323, 0.146803, 0.146246]"
COc1ccc(Oc2cc(C(F)(F)F)cnc2N)cc1,"[-0.127156, -0.256274, 0.2427, -0.190744, -0.194478, 0.225582, -0.250307, 0.101703, -0.138517, -0.22893, 0.777846, -0.267273, -0.269458, -0.250089, 0.111146, -0.497683, 0.383096, -0.632796, -0.1798, -0.217829, 0.100726, 0.111701, 0.100372, 0.132621, 0.136106, 0.153005, 0.101732, 0.368607, 0.384986, 0.137554, 0.131848]"
Cc1noc(C[NH2+]C(c2cccs2)c2ccc(Cl)s2)n1,"[-0.422613, 0.436556, -0.352477, -0.075488, 0.41871, -0.126583, -0.217294, 0.092319, -0.05189, -0.144428, -0.111473, -0.179488, 0.078678, -0.054382, -0.124183, -0.17472, 0.058168, -0.057043, 0.064046, -0.514801, 0.160159, 0.160159, 0.160159, 0.183217, 0.183217, 0.348143, 0.348143, 0.162014, 0.14707, 0.136552, 0.173114, 0.136489, 0.159954]"
Cc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1F,"[-0.352259, 0.001308, -0.116304, -0.24662, 0.296711, -0.545261, 1.27012, -0.649966, -0.619591, -0.442134, 0.385147, -0.450446, -0.088559, -0.230081, 0.600669, -0.608797, -0.164421, -0.205343, 0.552557, -0.592613, -0.355564, 0.252662, -0.159278, 0.115541, 0.122602, 0.114569, 0.11742, 0.120912, 0.372461, 0.181507, 0.168969, 0.165128, 0.142022, 0.140903, 0.139411, 0.129538, 0.132757, 0.129529, 0.174795]"
Cc1cc(N2CCCC2)c(N)c(=O)n1C1CCCCC1,"[-0.403993, 0.254194, -0.337735, 0.12756, -0.211542, -0.020241, -0.142745, -0.142745, -0.020241, 0.007164, -0.677656, 0.41361, -0.699906, -0.137636, 0.129534, -0.1869, -0.115476, -0.123462, -0.115476, -0.1869, 0.135894, 0.135894, 0.135894, 0.137414, 0.070882, 0.070882, 0.077708, 0.077708, 0.077708, 0.077708, 0.070882, 0.070882, 0.319721, 0.319721, 0.06715, 0.082354, 0.082354, 0.069915, 0.069915, 0.067734, 0.067734, 0.069915, 0.069915, 0.082354, 0.082354]"
S1C(N[C@H](c2ccccc2)C)=NC(=O)[C@@]1(C(O)(C)C)C,"[-0.083764, 0.413583, -0.329471, 0.163181, 0.039504, -0.143486, -0.09273, -0.105096, -0.09273, -0.143486, -0.388142, -0.668066, 0.577788, -0.629791, -0.000563, 0.408119, -0.637549, -0.443554, -0.443554, -0.364991, 0.360053, 0.077367, 0.118091, 0.108757, 0.106363, 0.108757, 0.118091, 0.122332, 0.122332, 0.122332, 0.446005, 0.128501, 0.128501, 0.128501, 0.128501, 0.128501, 0.128501, 0.127771, 0.127771, 0.127771]"
CCC(C(=O)Nc1nccs1)[NH+]1CCN(c2ccccc2)CC1,"[-0.324697, -0.120847, -0.032753, 0.537056, -0.549211, -0.395419, 0.332401, -0.480973, 0.052226, -0.241196, 0.059399, -0.026051, -0.069528, -0.052517, -0.234264, 0.174787, -0.197832, -0.082521, -0.128909, -0.082521, -0.197832, -0.052517, -0.069528, 0.10916, 0.10916, 0.10916, 0.106913, 0.106913, 0.156422, 0.384274, 0.125239, 0.182488, 0.3243, 0.132148, 0.132148, 0.095639, 0.095639, 0.118822, 0.107539, 0.105352, 0.107539, 0.118822, 0.095639, 0.095639, 0.132148, 0.132148]"
Nc1c(F)c(F)cc(Br)c1Br,"[-0.625656, 0.199641, 0.044363, -0.11517, 0.208666, -0.130428, -0.308757, 0.094473, -0.106528, -0.084088, -0.077826, 0.363561, 0.363561, 0.174187]"
Cc1nc2ccccc2n1-c1c(N)cccc1Cl,"[-0.436045, 0.405478, -0.583413, 0.160571, -0.176459, -0.109059, -0.114773, -0.148117, 0.074463, -0.108817, 0.002823, 0.257507, -0.646736, -0.248949, -0.077758, -0.230352, 0.07521, -0.106927, 0.149523, 0.149523, 0.149523, 0.123671, 0.1081, 0.107992, 0.119157, 0.362734, 0.362734, 0.134616, 0.115303, 0.128475]"
[S@+]1(O)[C@](c2cc(F)ccc2)(C(=S)NC)CCCC1,"[0.660818, -0.497327, -0.032924, 0.108758, -0.275608, 0.310555, -0.169151, -0.235336, -0.046933, -0.191881, 0.282009, -0.628843, -0.182695, -0.200309, -0.210354, -0.128322, -0.113776, -0.264104, 0.501967, 0.168723, 0.149962, 0.117479, 0.121243, 0.356199, 0.119446, 0.130781, 0.133412, 0.113216, 0.145469, 0.099737, 0.081353, 0.114844, 0.09374, 0.193467, 0.174386]"
Brc1c(Cn2c(=O)c(/C=C/C(=O)NO)ccc2)cccc1,"[-0.10807, 0.056939, 0.025644, -0.062929, -0.075712, 0.463575, -0.667916, -0.087581, -0.003291, -0.276247, 0.568081, -0.687954, -0.252111, -0.465859, -0.029727, -0.195951, 0.063733, -0.131949, -0.090626, -0.079014, -0.139116, 0.119238, 0.11109, 0.10265, 0.148173, 0.345315, 0.437408, 0.144792, 0.139269, 0.133956, 0.126762, 0.115046, 0.121048, 0.131332]"
[N+]1(=C)N=C(CC[C@@H]2CC[N@@H+](Cc3ccccc3)CC2)c2c1cccc2,"[0.239989, 0.004713, -0.36377, 0.306715, -0.205331, -0.146307, 0.026675, -0.18784, -0.041956, -0.012081, -0.098376, 0.063415, -0.149411, -0.090777, -0.098072, -0.09292, -0.145945, -0.042531, -0.189701, -0.065975, 0.081737, -0.134772, -0.05619, -0.075258, -0.075436, 0.221814, 0.222826, 0.126601, 0.141507, 0.083251, 0.0801, 0.061624, 0.102826, 0.103851, 0.101396, 0.125607, 0.313226, 0.126891, 0.131384, 0.129074, 0.110055, 0.111036, 0.111433, 0.119938, 0.122123, 0.119316, 0.102565, 0.104041, 0.168438, 0.133307, 0.129587, 0.14559]"
CCN(C(=O)[O-])c1ccc(F)c(F)c1I,"[-0.349496, 0.060553, -0.294137, 0.790251, -0.85957, -0.861996, 0.185444, -0.14471, -0.192689, 0.184074, -0.134625, 0.154428, -0.127615, -0.137459, -0.012307, 0.110808, 0.110808, 0.110808, 0.051215, 0.051215, 0.143121, 0.161881]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)CCOc1ccccc1,"[1.345065, -0.924964, -0.935295, -0.96996, -0.465622, 1.344634, -0.927426, -0.920687, -0.963554, -0.08696, 0.082852, -0.265512, 0.310003, -0.273462, -0.154996, -0.215541, -0.169757, -0.299892, 0.061774, 0.054699, 0.035223, 0.041034, 0.059621, 0.119119, 0.025223, 0.01531, 0.011111, 0.067959]"
Cc1ccccc1OC(C)c1nnc(SCC(N)=O)n1C,"[-0.356831, 0.067752, -0.140881, -0.114996, -0.087668, -0.211011, 0.171331, -0.31401, 0.186047, -0.390049, 0.212652, -0.32427, -0.375274, 0.17489, -0.025294, -0.312074, 0.676815, -0.673198, -0.719358, -0.00849, -0.233997, 0.117078, 0.117078, 0.117078, 0.112618, 0.107103, 0.10974, 0.140227, 0.083136, 0.130013, 0.130013, 0.130013, 0.172048, 0.172048, 0.375545, 0.375545, 0.13621, 0.13621, 0.13621]"
O=C1CN(c2cc3cc(C4CCCC4)ccc3cc2O)S(=O)(=O)N1,"[-0.627655, 0.635025, -0.186955, -0.276189, 0.094588, -0.235488, 0.065462, -0.215429, 0.067327, 0.001702, -0.150493, -0.121021, -0.121021, -0.150493, -0.143748, -0.153621, 0.076386, -0.302787, 0.244137, -0.524341, 1.297891, -0.594522, -0.594522, -0.564772, 0.164696, 0.164696, 0.144856, 0.111055, 0.055823, 0.069533, 0.069533, 0.064582, 0.064582, 0.064582, 0.064582, 0.069533, 0.069533, 0.106542, 0.114366, 0.151168, 0.478796, 0.45208]"
C[NH+]1CCCCC1CCOC(C[NH3+])Cc1ccccc1,"[-0.248304, 0.004836, -0.035562, -0.15565, -0.127505, -0.187941, 0.11305, -0.22656, 0.072541, -0.330634, 0.15936, -0.012278, -0.426114, -0.246591, 0.109941, -0.160986, -0.093414, -0.113793, -0.093414, -0.160986, 0.144672, 0.144672, 0.144672, 0.339856, 0.107657, 0.107657, 0.093989, 0.093989, 0.08086, 0.08086, 0.100945, 0.100945, 0.091596, 0.102787, 0.102787, 0.065124, 0.065124, 0.061326, 0.103932, 0.103932, 0.391582, 0.391582, 0.391582, 0.10397, 0.10397, 0.111211, 0.10583, 0.105857, 0.10583, 0.111211]"
CC[NH+](C(C)(C)C)C(C)(C)C(=O)N1CCNCC1,"[-0.361007, 0.028441, -0.146039, 0.371042, -0.429178, -0.429178, -0.429178, 0.227581, -0.427738, -0.427738, 0.417319, -0.623257, -0.100658, -0.058904, 0.000395, -0.503209, 0.000395, -0.058904, 0.124571, 0.124571, 0.124571, 0.103528, 0.103528, 0.301179, 0.137321, 0.137321, 0.137321, 0.137321, 0.137321, 0.137321, 0.137321, 0.137321, 0.137321, 0.146588, 0.146588, 0.146588, 0.146588, 0.146588, 0.146588, 0.092317, 0.092317, 0.075034, 0.075034, 0.283039, 0.075034, 0.075034, 0.092317, 0.092317]"
Cc1c(N)cc(C(F)(F)F)cc1Br,"[-0.365866, 0.014634, 0.265375, -0.692491, -0.226916, -0.108495, 0.771903, -0.257675, -0.257675, -0.257675, -0.20469, 0.073648, -0.123784, 0.128179, 0.128179, 0.128179, 0.355239, 0.355239, 0.141026, 0.133667]"
COC(=O)C1=C(C)N=C(C(=O)Cn2nc(-c3ccco3)oc2=O)C1C,"[-0.131886, -0.239179, 0.614571, -0.617916, -0.229062, 0.324726, -0.410199, -0.426482, 0.177891, 0.439363, -0.427104, -0.189444, -0.03125, -0.388614, 0.331119, 0.087938, -0.161364, -0.19766, 0.064558, -0.13742, -0.278704, 0.645114, -0.579686, -0.00349, -0.343305, 0.112459, 0.112459, 0.112459, 0.143274, 0.143274, 0.143274, 0.17693, 0.17693, 0.170603, 0.161986, 0.144586, 0.141227, 0.122674, 0.122674, 0.122674]"
CN(C(=O)c1ccncc1)C1CC(C)(C)[NH+](C)C(C)(C)C1,"[-0.238382, -0.113039, 0.488461, -0.65082, 0.017931, -0.165929, 0.119165, -0.424071, 0.119165, -0.165929, 0.129619, -0.281737, 0.327363, -0.427576, -0.427576, -0.091849, -0.238401, 0.327363, -0.427576, -0.427576, -0.281737, 0.125007, 0.125007, 0.125007, 0.146123, 0.098076, 0.098076, 0.146123, 0.063351, 0.12102, 0.12102, 0.137617, 0.137617, 0.137617, 0.137617, 0.137617, 0.137617, 0.329229, 0.147213, 0.147213, 0.147213, 0.137617, 0.137617, 0.137617, 0.137617, 0.137617, 0.137617, 0.12102, 0.12102]"
S(c1ncnc2[nH]c(=O)[nH]c12)c1n(C)cnc1[N+](=O)[O-],"[0.007704, 0.15923, -0.431297, 0.269649, -0.486922, 0.365517, -0.433811, 0.710738, -0.687805, -0.394932, 0.038833, 0.040923, 0.059152, -0.246155, 0.148116, -0.464035, 0.081438, 0.599876, -0.421446, -0.447581, 0.10239, 0.417078, 0.398735, 0.158423, 0.140388, 0.132009, 0.183785]"
C#CC(n1nnc2ccccc12)C1(O)CCCCC1,"[-0.352665, -0.026167, 0.039326, 0.083124, -0.136742, -0.34687, 0.127485, -0.134697, -0.1041, -0.071538, -0.169019, 0.070889, 0.317583, -0.665671, -0.228506, -0.116092, -0.128619, -0.116092, -0.228506, 0.284079, 0.127521, 0.135198, 0.117841, 0.119146, 0.142207, 0.445859, 0.095254, 0.095254, 0.072832, 0.072832, 0.07134, 0.07134, 0.072832, 0.072832, 0.095254, 0.095254]"
CC[NH2+]Cc1ccoc1CN(C)c1ccc(F)cc1,"[-0.364461, 0.050796, -0.206353, -0.018666, -0.075523, -0.252927, 0.015809, -0.15906, 0.146762, -0.10506, -0.144603, -0.228948, 0.153616, -0.172982, -0.2183, 0.263956, -0.180654, -0.2183, -0.172982, 0.123371, 0.123371, 0.123371, 0.101853, 0.101853, 0.353602, 0.353602, 0.121775, 0.121775, 0.162924, 0.135383, 0.113796, 0.113796, 0.106807, 0.106807, 0.106807, 0.114188, 0.144305, 0.144305, 0.114188]"
C=C[C@@H]1[NH2+]CCc2cc(F)cc(Br)c21,"[-0.274641, -0.118869, 0.110064, -0.226193, 0.001089, -0.195598, 0.118693, -0.289004, 0.324294, -0.158428, -0.284493, 0.103573, -0.102275, -0.080934, 0.146392, 0.146392, 0.11494, 0.108953, 0.38163, 0.38163, 0.109428, 0.109428, 0.119941, 0.119941, 0.162434, 0.171608]"
COC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,"[-0.133771, -0.231234, 0.581973, -0.594542, -0.124139, 0.057691, -0.138132, -0.028019, -0.120789, -0.267488, 0.553194, -0.670052, -0.072093, -0.190685, 0.139569, -0.372086, -0.14336, -0.18523, 0.115531, 0.031556, -0.22589, 0.116142, 0.116142, 0.116142, 0.079296, 0.079296, 0.089024, 0.089024, 0.127608, 0.127608, 0.117797, 0.117375, 0.117375, 0.117375, 0.114889, 0.127049, 0.121951, 0.121951, 0.121951]"
O=C1CN=C(Nc2ccccc2F)N1C1CCCC1,"[-0.608555, 0.551487, -0.134522, -0.562784, 0.47788, -0.378561, 0.136008, -0.176317, -0.103525, -0.094033, -0.220607, 0.192304, -0.145277, -0.254463, 0.160927, -0.184784, -0.111992, -0.111992, -0.184784, 0.138192, 0.138192, 0.31788, 0.101065, 0.114097, 0.114089, 0.145332, 0.085173, 0.082899, 0.082899, 0.066994, 0.066994, 0.066994, 0.066994, 0.082899, 0.082899]"
COc1cc2c(cc1OC)C(=O)N(C)C1(CCc3ccccc3C1)N2,"[-0.12258, -0.213812, 0.20109, -0.333262, 0.250978, -0.18138, -0.19783, 0.107505, -0.208166, -0.131846, 0.512701, -0.693034, -0.1956, -0.201638, 0.358604, -0.238323, -0.152038, 0.055885, -0.156733, -0.107289, -0.111644, -0.15163, 0.058698, -0.268752, -0.481165, 0.101405, 0.101405, 0.101405, 0.15445, 0.121295, 0.101405, 0.101405, 0.101405, 0.111663, 0.111663, 0.111663, 0.101699, 0.101699, 0.092883, 0.092883, 0.107233, 0.102475, 0.102475, 0.110683, 0.118078, 0.118078, 0.333915]"
CC(C)Oc1nn(-c2cccc3c2OCC3)c(=O)o1,"[-0.408134, 0.30617, -0.408134, -0.26987, 0.562952, -0.483968, -0.034323, 0.066387, -0.187509, -0.113558, -0.149602, 0.017428, 0.144229, -0.287112, 0.077277, -0.187576, 0.660709, -0.559215, -0.315054, 0.129629, 0.129629, 0.129629, 0.066189, 0.129629, 0.129629, 0.129629, 0.12613, 0.112126, 0.119754, 0.077747, 0.077747, 0.105719, 0.105719]"
O=C1Nc2oc(Br)cc2NC12CCCCC2,"[-0.637335, 0.537348, -0.410298, 0.238862, -0.206987, 0.169918, -0.084916, -0.311269, 0.06733, -0.463164, 0.155076, -0.1906, -0.112085, -0.125843, -0.112085, -0.1906, 0.397227, 0.191344, 0.323018, 0.088051, 0.088051, 0.070431, 0.070431, 0.065565, 0.065565, 0.070431, 0.070431, 0.088051, 0.088051]"
S(C(=O)C)c1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.09542, 0.516111, -0.504213, -0.471679, -0.269934, 0.4759, -0.655421, -0.135752, 0.159724, -0.181226, -0.079691, -0.110299, -0.080679, -0.171812, 0.039668, -0.249562, 0.248514, -0.400579, 0.169072, 0.160261, 0.179103, 0.130745, 0.115145, 0.110994, 0.114081, 0.12761, 0.136602, 0.14012, 0.124114, 0.157854, 0.153241, 0.147407]"
[NH3+]Cc1c(Cl)cccc1OCc1cccs1,"[-0.435366, 0.0217, -0.126086, 0.12371, -0.121722, -0.20108, -0.027111, -0.241503, 0.238702, -0.234485, 0.038433, -0.019122, -0.173742, -0.115443, -0.1986, 0.050902, 0.391882, 0.391882, 0.391882, 0.114938, 0.114938, 0.133269, 0.120719, 0.133633, 0.100512, 0.100512, 0.134815, 0.128937, 0.162894]"
Cc1ccc(S(=O)(=O)c2c[nH]c(-c3ccccc3)nc2=O)cc1,"[-0.388289, 0.200306, -0.154722, -0.064989, -0.133182, 1.12241, -0.657501, -0.657501, -0.335861, 0.188207, -0.265606, 0.43388, -0.029066, -0.113464, -0.089161, -0.082374, -0.089161, -0.113464, -0.560692, 0.594911, -0.631714, -0.064989, -0.154722, 0.128896, 0.128896, 0.128896, 0.129198, 0.122184, 0.168681, 0.384652, 0.125638, 0.118394, 0.115889, 0.118394, 0.125638, 0.122184, 0.129198]"
Clc1c(OCC)cc2c(c1)[C@H](C)[C@H]1[C@@H]2C[NH2+]C1,"[-0.114362, 0.042982, 0.186015, -0.328529, 0.125381, -0.364259, -0.242785, 0.035391, 0.034302, -0.193124, 0.020771, -0.369234, -0.042161, -0.044826, -0.027986, -0.17884, -0.032739, 0.061015, 0.056508, 0.117783, 0.119103, 0.112164, 0.15235, 0.135983, 0.067475, 0.117138, 0.116117, 0.111793, 0.07871, 0.087777, 0.106754, 0.111475, 0.354653, 0.370058, 0.108874, 0.108273]"
[NH3+]Cc1c(-c2cccc(Cl)c2)nn2cccnc12,"[-0.42148, 0.063586, -0.183545, 0.149322, 0.066156, -0.144648, -0.061683, -0.159466, 0.161825, -0.1426, -0.196971, -0.436695, 0.166744, 0.040458, -0.213102, 0.134017, -0.3742, 0.211981, 0.385762, 0.385762, 0.385762, 0.107727, 0.107727, 0.124905, 0.120874, 0.137993, 0.140854, 0.170133, 0.158365, 0.114435]"
[O-]C(=O)C(=O)/C=C(\O)c1ccc(C2CCCCC2)cc1,"[-0.783665, 0.627216, -0.786745, 0.381114, -0.603374, -0.433945, 0.399089, -0.491203, -0.041153, -0.100814, -0.153336, 0.095483, -0.008028, -0.153825, -0.115756, -0.125562, -0.121655, -0.149525, -0.14096, -0.121085, 0.149601, 0.464095, 0.117264, 0.117411, 0.060044, 0.068733, 0.070861, 0.066371, 0.065591, 0.064542, 0.065003, 0.064174, 0.064596, 0.071523, 0.071198, 0.117997, 0.128727]"
CCN(C(=O)NCC1(CO)CC1)c1ccc(Br)cn1,"[-0.361519, 0.046131, -0.269885, 0.659374, -0.684608, -0.410016, -0.002348, 0.084175, 0.08898, -0.603651, -0.258798, -0.258798, 0.358391, -0.210329, -0.066687, 0.033769, -0.133935, 0.056889, -0.418744, 0.118671, 0.118671, 0.118671, 0.076785, 0.076785, 0.293474, 0.079928, 0.079928, 0.051752, 0.051752, 0.431526, 0.114646, 0.114646, 0.114646, 0.114646, 0.142728, 0.143071, 0.109281]"
CS(=O)(=O)c1cnn(-c2ccccc2)c(=O)c1N,"[-0.562219, 1.221493, -0.673911, -0.673911, -0.315313, 0.062416, -0.280439, 0.046793, 0.160848, -0.176621, -0.080825, -0.103765, -0.080825, -0.176621, 0.403904, -0.560382, 0.244045, -0.548264, 0.211905, 0.211905, 0.211905, 0.1324, 0.115136, 0.113989, 0.110095, 0.113989, 0.115136, 0.37857, 0.37857]"
Cc1nn(S(=O)(=O)Cc2ccccc2)c(C)c1Cl,"[-0.385269, 0.23603, -0.410027, -0.10969, 1.185296, -0.568966, -0.568966, -0.379191, 0.113879, -0.145252, -0.093202, -0.093523, -0.093202, -0.145252, 0.189349, -0.391617, -0.091649, -0.065337, 0.138945, 0.138945, 0.138945, 0.195447, 0.195447, 0.122604, 0.112037, 0.111526, 0.112037, 0.122604, 0.142683, 0.142683, 0.142683]"
Cc1c(N)cnc(N(C)Cc2ccccc2)c1C#N,"[-0.370328, 0.094875, 0.176572, -0.699068, 0.015883, -0.428646, 0.295709, -0.172076, -0.217345, -0.065626, 0.085108, -0.14824, -0.099334, -0.113586, -0.099334, -0.14824, -0.149036, 0.355536, -0.534292, 0.13611, 0.13611, 0.13611, 0.354043, 0.354043, 0.114139, 0.102719, 0.102719, 0.102719, 0.074595, 0.074595, 0.107908, 0.106168, 0.105412, 0.106168, 0.107908]"
CC(C)(O)CCc1cccc(C(=O)N2CCc3c(O)cccc3C2)c1,"[-0.418885, 0.441937, -0.434767, -0.685183, -0.229781, -0.160315, 0.124497, -0.1571, -0.07959, -0.139306, -0.033108, 0.510218, -0.671797, -0.147385, -0.027969, -0.16693, -0.064711, 0.282409, -0.561253, -0.266598, -0.07855, -0.201609, 0.046624, -0.055128, -0.18185, 0.123507, 0.119323, 0.118656, 0.119975, 0.123119, 0.119857, 0.430159, 0.085455, 0.089194, 0.08693, 0.087577, 0.115308, 0.111476, 0.11837, 0.087385, 0.088121, 0.097526, 0.083606, 0.474259, 0.138014, 0.109478, 0.11123, 0.100128, 0.091691, 0.125786]"
CC(NC(=O)c1c(-n2cccc2)sc2c1CCCC2)C(N)=O,"[-0.375798, 0.084005, -0.418806, 0.590211, -0.668812, -0.208468, 0.074704, 0.021769, -0.090994, -0.202923, -0.202923, -0.090994, 0.00378, -0.009205, 0.026041, -0.15214, -0.118312, -0.116655, -0.149066, 0.611076, -0.693821, -0.698627, 0.125376, 0.125376, 0.125376, 0.098747, 0.324461, 0.127756, 0.13747, 0.13747, 0.127756, 0.087703, 0.087703, 0.074914, 0.074914, 0.076558, 0.076558, 0.091142, 0.091142, 0.397765, 0.397765]"
CC(C)(C)OC(=O)NC(C(=O)[O-])C(C(F)(F)F)C(F)(F)F,"[-0.4332, 0.456842, -0.4332, -0.4332, -0.3814, 0.757258, -0.670187, -0.479781, 0.054634, 0.670557, -0.800287, -0.777077, -0.433824, 0.795115, -0.244871, -0.244871, -0.244871, 0.795115, -0.244871, -0.244871, -0.244871, 0.12543, 0.12543, 0.12543, 0.12543, 0.12543, 0.12543, 0.12543, 0.12543, 0.12543, 0.342291, 0.089244, 0.221462]"
Cc1ccccc1C(C#N)S(=O)(=O)c1ccccc1,"[-0.381589, 0.130348, -0.155547, -0.078482, -0.09743, -0.125861, -0.004966, -0.214801, 0.359785, -0.470262, 1.082054, -0.620457, -0.620457, -0.121348, -0.069254, -0.083089, -0.050955, -0.083089, -0.069254, 0.127291, 0.127291, 0.127291, 0.116391, 0.111531, 0.114085, 0.114027, 0.196729, 0.128521, 0.128686, 0.125608, 0.128686, 0.128521]"
CC(C)COc1nc(NC(C)(C)CO)ccc1N,"[-0.361903, 0.095547, -0.361903, 0.034889, -0.25649, 0.332906, -0.567266, 0.38819, -0.50309, 0.314342, -0.411608, -0.411608, 0.043921, -0.613454, -0.285436, -0.132189, 0.101783, -0.71578, 0.104704, 0.104704, 0.104704, 0.053771, 0.104704, 0.104704, 0.104704, 0.065241, 0.065241, 0.303444, 0.120511, 0.120511, 0.120511, 0.120511, 0.120511, 0.120511, 0.062742, 0.062742, 0.422648, 0.128692, 0.129343, 0.332, 0.332]"
N#Cc1cn(-c2cnn(Cc3ccccc3)c2)c(=O)nc1[O-],"[-0.556587, 0.359271, -0.208991, 0.093698, -0.077734, 0.07292, -0.076094, -0.405741, 0.213978, -0.104207, 0.075918, -0.152144, -0.091255, -0.10455, -0.095446, -0.148111, -0.182039, 0.669657, -0.673612, -0.766138, 0.606067, -0.726371, 0.169182, 0.139706, 0.125082, 0.111583, 0.109279, 0.108262, 0.108805, 0.109608, 0.113527, 0.182477]"
O=C1O[C@H](C)CCCCCCCCC[C@H](O)C(=O)/C=C\1,"[-0.620311, 0.659834, -0.320856, 0.270839, -0.412213, -0.203123, -0.115202, -0.12503, -0.128517, -0.124752, -0.127285, -0.120707, -0.126594, -0.181917, 0.148104, -0.617243, 0.445124, -0.510537, -0.185577, -0.152854, 0.046187, 0.129044, 0.13337, 0.118002, 0.089728, 0.081167, 0.068441, 0.069537, 0.059461, 0.071079, 0.06592, 0.065092, 0.069394, 0.064524, 0.068269, 0.064299, 0.065588, 0.068263, 0.063708, 0.074683, 0.095933, 0.085371, 0.071034, 0.444019, 0.134076, 0.182627]"
O=C1c2ccccc2-c2oc(C(F)(F)F)cc(=O)c21,"[-0.495487, 0.48182, -0.077756, -0.066614, -0.069461, -0.072251, -0.077881, -0.030577, 0.310592, -0.104759, 0.080302, 0.721486, -0.23005, -0.23005, -0.23005, -0.255561, 0.513247, -0.599014, -0.306654, 0.133569, 0.125798, 0.127648, 0.142245, 0.209455]"
Cc1nccn1CCS(=O)c1ccccc1N,"[-0.428188, 0.35502, -0.603764, -0.047763, -0.138139, -0.012063, -0.012032, -0.287794, 0.588729, -0.677808, -0.187482, -0.101202, -0.147049, -0.063957, -0.218755, 0.30598, -0.698548, 0.147394, 0.147394, 0.147394, 0.12469, 0.156657, 0.104989, 0.104989, 0.142489, 0.142489, 0.123666, 0.109593, 0.10841, 0.130244, 0.342207, 0.342207]"
FC(F)(F)c1cnc(Br)c(Cl)c1,"[-0.251087, 0.772237, -0.251087, -0.251087, -0.15851, 0.113242, -0.35062, 0.205173, -0.087583, 0.078093, -0.065923, -0.07091, 0.138281, 0.179779]"
CN(C)S(=O)(=O)CCNC(=O)Cc1cn2ccsc2n1,"[-0.214694, -0.240318, -0.21849, 1.198501, -0.663416, -0.646013, -0.359845, 0.063983, -0.406247, 0.619236, -0.717541, -0.320625, 0.217235, -0.201046, 0.048687, -0.034348, -0.227817, 0.061304, 0.213617, -0.594861, 0.11552, 0.11552, 0.11552, 0.11552, 0.11552, 0.11552, 0.187223, 0.187223, 0.081337, 0.081337, 0.353428, 0.14965, 0.14965, 0.173151, 0.171594, 0.194981]"
COC(=O)C1=C(C)N(C2CC2)C(=O)NC1c1c(F)cccc1F,"[-0.128926, -0.244509, 0.61812, -0.622602, -0.321529, 0.277211, -0.417517, -0.199999, 0.100141, -0.247419, -0.247419, 0.656948, -0.702518, -0.464002, 0.195101, -0.218887, 0.285345, -0.14534, -0.254574, -0.027348, -0.254574, 0.285345, -0.14534, 0.111917, 0.111917, 0.111917, 0.144733, 0.144733, 0.144733, 0.080794, 0.127407, 0.127407, 0.127407, 0.127407, 0.366789, 0.071819, 0.150139, 0.125031, 0.150139]"
Cc1c(C(=O)Nc2nc(C(F)(F)F)n[nH]2)oc2ccc(Cl)cc12,"[-0.359514, 0.098869, -0.014027, 0.528004, -0.550421, -0.436113, 0.508807, -0.539831, 0.113496, 0.748782, -0.241618, -0.241618, -0.241618, -0.302416, -0.173411, -0.17821, 0.21419, -0.17003, -0.13544, 0.137807, -0.145292, -0.169531, -0.050025, 0.135576, 0.135576, 0.135576, 0.380842, 0.36863, 0.155984, 0.141136, 0.14584]"
S1(=O)(=O)N(C)c2c(cc(-c3cnccc3)cc2)OC1,"[1.166679, -0.614836, -0.614836, -0.251792, -0.19995, 0.090815, 0.1524, -0.234057, 0.055302, 0.025755, 0.060231, -0.427852, 0.096342, -0.138605, -0.083124, -0.14205, -0.172638, -0.197912, -0.160358, 0.124733, 0.124733, 0.124733, 0.140499, 0.095735, 0.091064, 0.130169, 0.125727, 0.117018, 0.133691, 0.191191, 0.191191]"
CCCc1nnc(N(C)CC2CC[NH+](CC(C)C)C2)o1,"[-0.330284, -0.056123, -0.237131, 0.405699, -0.404198, -0.486513, 0.476144, -0.1234, -0.223408, -0.06063, 0.001084, -0.180235, -0.038987, 0.005253, -0.082568, 0.103349, -0.373272, -0.362468, -0.069586, -0.252715, 0.104195, 0.104195, 0.104195, 0.073412, 0.073412, 0.125269, 0.125269, 0.122003, 0.122003, 0.122003, 0.100318, 0.100318, 0.06443, 0.100186, 0.100186, 0.119013, 0.119013, 0.332941, 0.109715, 0.109715, 0.064821, 0.108291, 0.108291, 0.108291, 0.108291, 0.108291, 0.108291, 0.121815, 0.121815]"
O(N=C(OC)c1oc2c(n1)cccc2)C[C@H](O)C[NH+]1CCCCC1,"[-0.134105, -0.350549, 0.287663, -0.18044, -0.145853, 0.301981, -0.196212, 0.184858, 0.139911, -0.456017, -0.143105, -0.104659, -0.072393, -0.189809, -0.030848, 0.192311, -0.584457, -0.104104, -0.000989, -0.048379, -0.14472, -0.130753, -0.151496, -0.032632, 0.126845, 0.12054, 0.128674, 0.139186, 0.119491, 0.117284, 0.155375, 0.109005, 0.097969, 0.067737, 0.346044, 0.131343, 0.131798, 0.340662, 0.111533, 0.119265, 0.09521, 0.082959, 0.08328, 0.079524, 0.084663, 0.09329, 0.1074, 0.105719]"
CS(=O)(=O)c1snc2sc(C(=O)[O-])c(N)c12,"[-0.555855, 1.216468, -0.634208, -0.634208, -0.2234, 0.290105, -0.395648, 0.189033, 0.008563, -0.27605, 0.699217, -0.794974, -0.828912, 0.275754, -0.611701, -0.048691, 0.217199, 0.217199, 0.217199, 0.336456, 0.336456]"
O=C1N2c3c(c(OC)ccc3)C3C(OC)=CN=C(C=C1)C23,"[-0.641655, 0.547212, -0.179842, 0.160988, -0.113433, 0.23276, -0.208578, -0.133229, -0.248834, -0.054261, -0.21705, -0.093542, 0.22733, -0.160603, -0.137162, -0.17247, -0.38801, 0.211189, -0.087346, -0.219606, 0.022277, 0.113054, 0.103131, 0.101668, 0.127984, 0.116576, 0.12767, 0.117395, 0.110823, 0.108017, 0.119241, 0.118159, 0.140365, 0.151446, 0.098333]"
CC1(C(=O)NC(C#N)c2cccc(Cl)c2Cl)CCCO1,"[-0.427305, 0.237146, 0.51677, -0.608227, -0.440501, 0.100062, 0.303737, -0.492678, 0.000668, -0.123102, -0.066223, -0.134969, 0.098775, -0.105763, 0.038076, -0.056411, -0.198863, -0.149864, 0.076536, -0.37143, 0.136376, 0.136376, 0.136376, 0.314506, 0.155536, 0.145545, 0.126643, 0.146687, 0.10384, 0.10384, 0.088485, 0.088485, 0.060436, 0.060436]"
O=C(c1cc2cn(C3CC3)cc2s1)N1CCc2ccccc2C1,"[-0.67279, 0.511604, -0.125053, -0.144097, -0.014437, -0.150204, 0.048503, 0.072751, -0.249556, -0.249556, -0.157678, -0.063315, 0.005514, -0.13902, -0.035358, -0.188996, 0.062207, -0.155396, -0.109958, -0.10787, -0.147022, 0.025143, -0.059269, 0.151948, 0.145178, 0.10799, 0.124707, 0.124707, 0.124707, 0.124707, 0.143144, 0.087618, 0.087618, 0.097562, 0.097562, 0.112118, 0.107432, 0.107413, 0.110954, 0.094244, 0.094244]"
S=C(N(CCc1ccccc1)C)Nc1sccn1,"[-0.526853, 0.34614, -0.024441, -0.029441, -0.193569, 0.114149, -0.162703, -0.09673, -0.116924, -0.096565, -0.160993, -0.242809, -0.34691, 0.340617, 0.042249, -0.290858, 0.033317, -0.518831, 0.090657, 0.071149, 0.094932, 0.096332, 0.110783, 0.105446, 0.105593, 0.106178, 0.112783, 0.131523, 0.129976, 0.142234, 0.368496, 0.161491, 0.10358]"
COc1cc(C(=O)NCC(O)C[NH+](C)C)nn1C,"[-0.126626, -0.213661, 0.288008, -0.394204, 0.056913, 0.524319, -0.634676, -0.366963, -0.047801, 0.213203, -0.617242, -0.113112, 0.092756, -0.24208, -0.243988, -0.433332, 0.159384, -0.247073, 0.114668, 0.114668, 0.114668, 0.192548, 0.352141, 0.105345, 0.105345, 0.053274, 0.365679, 0.127108, 0.127108, 0.332769, 0.139351, 0.139351, 0.139351, 0.139351, 0.139351, 0.139351, 0.134917, 0.134917, 0.134917]"
O=S(CS(=O)c1nc(Cl)ns1)c1nc(Cl)ns1,"[-0.655201, 0.676401, -0.412517, 0.676401, -0.655201, 0.056315, -0.368904, 0.432302, -0.041099, -0.421633, 0.305144, 0.056315, -0.368904, 0.432302, -0.041099, -0.421633, 0.305144, 0.222933, 0.222933]"
COc1cc(OC)c(OC)c2c1CC(C[NH3+])CC2O,"[-0.13413, -0.2164, 0.231058, -0.369412, 0.188807, -0.21607, -0.126894, 0.053996, -0.239868, -0.127732, -0.099281, -0.055533, -0.178086, 0.004103, 0.013827, -0.434619, -0.231031, 0.249478, -0.649915, 0.108586, 0.108586, 0.108586, 0.143939, 0.109546, 0.109546, 0.109546, 0.101961, 0.101961, 0.101961, 0.086139, 0.086139, 0.075804, 0.098725, 0.098725, 0.394035, 0.394035, 0.394035, 0.098343, 0.098343, 0.034886, 0.374278]"
CCc1nc(C)cn1C(=O)Nc1ccc(Cl)cc1,"[-0.308252, -0.165829, 0.35715, -0.564056, 0.241646, -0.385408, -0.207153, -0.160479, 0.66158, -0.602727, -0.429475, 0.248545, -0.175669, -0.144771, 0.13393, -0.155938, -0.144771, -0.175669, 0.103021, 0.103021, 0.103021, 0.105667, 0.105667, 0.128782, 0.128782, 0.128782, 0.177718, 0.346147, 0.135507, 0.137861, 0.137861, 0.135507]"
CC1CCC[NH+](Cc2nc(C(C)(C)C)c(C#N)s2)C1,"[-0.36177, 0.059451, -0.168559, -0.153608, -0.039081, 0.007465, -0.119313, 0.190366, -0.344916, 0.19642, 0.215536, -0.382561, -0.382561, -0.382561, -0.139521, 0.334531, -0.487338, 0.119736, -0.081757, 0.110863, 0.110863, 0.110863, 0.064361, 0.083058, 0.083058, 0.096281, 0.096281, 0.103679, 0.103679, 0.331851, 0.167483, 0.167483, 0.116399, 0.116399, 0.116399, 0.116399, 0.116399, 0.116399, 0.116399, 0.116399, 0.116399, 0.121327, 0.121327]"
[O-]C(=O)c1cc(OC)c(COc2c(CCC)c(O)ccc2)cc1,"[-0.82385, 0.71885, -0.823208, -0.022222, -0.268979, 0.235001, -0.203063, -0.133015, -0.066988, 0.038919, -0.248897, 0.229216, -0.139745, -0.129005, -0.079192, -0.327377, 0.293232, -0.551237, -0.302896, -0.061431, -0.28946, -0.108493, -0.168763, 0.133777, 0.112432, 0.104253, 0.103524, 0.08152, 0.081967, 0.072556, 0.073837, 0.062523, 0.063838, 0.095558, 0.099579, 0.098378, 0.456688, 0.134242, 0.11083, 0.112067, 0.116736, 0.118299]"
FC(F)(F)c1nc(N2CCC2)c2ccccc2n1,"[-0.239643, 0.713187, -0.239643, -0.239643, 0.224083, -0.482874, 0.385706, -0.315486, -0.014584, -0.180998, -0.014584, -0.078189, -0.095751, -0.074474, -0.048948, -0.15942, 0.251154, -0.415072, 0.08045, 0.08045, 0.099282, 0.099282, 0.08045, 0.08045, 0.115077, 0.128029, 0.127512, 0.134197]"
C[NH2+]C1(C)CCCOc2ccc3c(c21)N(C)CCC3,"[-0.196296, -0.210781, 0.291491, -0.432826, -0.22038, -0.167208, 0.069167, -0.297549, 0.213906, -0.22274, -0.121455, 0.016046, 0.119718, -0.178732, -0.158682, -0.222205, -0.032749, -0.153696, -0.150378, 0.134819, 0.134819, 0.134819, 0.33456, 0.33456, 0.131359, 0.131359, 0.131359, 0.111403, 0.111403, 0.09363, 0.09363, 0.072525, 0.072525, 0.137482, 0.117179, 0.099735, 0.099735, 0.099735, 0.073099, 0.073099, 0.079941, 0.079941, 0.086315, 0.086315]"
S1(=O)(=O)N(C)C[C@H](O)[C@@]12CN(C(=O)NCc1ccccc1)CC2,"[1.143441, -0.630198, -0.630198, -0.26704, -0.213234, -0.111033, 0.197888, -0.565531, -0.067365, -0.054215, -0.220588, 0.631929, -0.720142, -0.446061, 0.005673, 0.077116, -0.149968, -0.095223, -0.109473, -0.095223, -0.149968, -0.010403, -0.167731, 0.116634, 0.116634, 0.116634, 0.106491, 0.106491, 0.064007, 0.442953, 0.090982, 0.090982, 0.324146, 0.076356, 0.076356, 0.113014, 0.107661, 0.105387, 0.107661, 0.113014, 0.078987, 0.078987, 0.107085, 0.107085]"
CC1CC([NH2+]C2CC2)c2c(Cl)ccc(Cl)c2S1(=O)=O,"[-0.348347, -0.077978, -0.211631, 0.095903, -0.228481, 0.106598, -0.250626, -0.250626, -0.01635, 0.100434, -0.074095, -0.103482, -0.119993, 0.154551, -0.081508, -0.188498, 1.100419, -0.638112, -0.638112, 0.131687, 0.131687, 0.131687, 0.181298, 0.135115, 0.135115, 0.125906, 0.356312, 0.356312, 0.099953, 0.136745, 0.136745, 0.136745, 0.136745, 0.167669, 0.17021]"
CC(NC(=O)C1(c2ccc(F)cc2)CC1(C)C)c1nncn1C,"[-0.376116, 0.161935, -0.436875, 0.551056, -0.628083, -0.092632, 0.055817, -0.104167, -0.233637, 0.293919, -0.174513, -0.233637, -0.104167, -0.312984, 0.229167, -0.378529, -0.378529, 0.215141, -0.380848, -0.391824, 0.091074, 0.036665, -0.239505, 0.12627, 0.12627, 0.12627, 0.08728, 0.335816, 0.114824, 0.146327, 0.146327, 0.114824, 0.130196, 0.130196, 0.112954, 0.112954, 0.112954, 0.112954, 0.112954, 0.112954, 0.170061, 0.132963, 0.132963, 0.132963]"
O=C([O-])C(Cc1cc(Cl)ccc1O)c1cccs1,"[-0.800833, 0.706638, -0.844454, -0.134193, -0.159854, 0.009462, -0.200216, 0.126065, -0.171036, -0.151438, -0.23084, 0.275523, -0.532662, 0.024949, -0.189841, -0.119577, -0.203193, 0.04437, 0.099442, 0.089082, 0.089082, 0.121138, 0.129935, 0.145077, 0.457275, 0.134927, 0.126041, 0.159128]"
O=C1Nc2ccccc2C(=O)C1c1nc2ccccc2c(=O)[nH]1,"[-0.631881, 0.615151, -0.401828, 0.247422, -0.204546, -0.036057, -0.125965, -0.063566, -0.157343, 0.493799, -0.529214, -0.351626, 0.440179, -0.535186, 0.252976, -0.165847, -0.052402, -0.098621, -0.076658, -0.146516, 0.587407, -0.652421, -0.41027, 0.386426, 0.151352, 0.12221, 0.119973, 0.118216, 0.233309, 0.129359, 0.121694, 0.121622, 0.117187, 0.381663]"
Cc1cc(C)n(C(=O)c2nn(C)cc2Br)n1,"[-0.390947, 0.308532, -0.354863, 0.247101, -0.392728, -0.001683, 0.515359, -0.528497, -0.009308, -0.378647, 0.269024, -0.271206, -0.123287, -0.031131, -0.05466, -0.417577, 0.139615, 0.135788, 0.134925, 0.176129, 0.140527, 0.138213, 0.13724, 0.136338, 0.153716, 0.135705, 0.18632]"
[O-][N+](=O)c1ccc(-c2[n+](CCCC)c3ncccn3c2)cc1,"[-0.415877, 0.596779, -0.414386, 0.059703, -0.100372, -0.112042, 0.0659, 0.109731, -0.065425, -0.030815, -0.151154, -0.069158, -0.32731, 0.376344, -0.404497, 0.17917, -0.19245, 0.078204, 0.038889, -0.142968, -0.103729, -0.095492, 0.150636, 0.158111, 0.106721, 0.107286, 0.073662, 0.087551, 0.072226, 0.069625, 0.100708, 0.100698, 0.101937, 0.1303, 0.170474, 0.186177, 0.214523, 0.144462, 0.145859]"
CCN(CC)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1,"[-0.358697, 0.024928, -0.160812, 0.024928, -0.358697, 0.484808, -0.644261, -0.08043, 1.073327, -0.657842, -0.657842, -0.11572, -0.048004, -0.152543, 0.185717, -0.120804, -0.152543, -0.048004, -0.177801, -0.120777, -0.120777, -0.177801, 0.116875, 0.116875, 0.116875, 0.082571, 0.082571, 0.082571, 0.082571, 0.116875, 0.116875, 0.116875, 0.138361, 0.160532, 0.160532, 0.138361, 0.104371, 0.104371, 0.078211, 0.078211, 0.078211, 0.078211, 0.104371, 0.104371]"
CC1=COC(C)(COC(=O)C2(C)CCC(C)=CO2)CC1,"[-0.362598, 0.018175, -0.029665, -0.284441, 0.318939, -0.42642, -0.037152, -0.244903, 0.571432, -0.598644, 0.217778, -0.41778, -0.210147, -0.140841, 0.028672, -0.360492, -0.026031, -0.287055, -0.22376, -0.141292, 0.112147, 0.112147, 0.112147, 0.0978, 0.127984, 0.127984, 0.127984, 0.10018, 0.10018, 0.13692, 0.13692, 0.13692, 0.105972, 0.105972, 0.090979, 0.090979, 0.112147, 0.112147, 0.112147, 0.10395, 0.099721, 0.099721, 0.086591, 0.086591]"
O=c1cc(-c2ccn[nH]2)[nH]c2cc(-c3ccccn3)nn12,"[-0.645997, 0.548062, -0.411801, 0.258209, 0.089434, -0.254361, 0.004736, -0.350055, -0.097664, -0.303624, 0.310614, -0.364354, 0.167542, 0.210945, -0.168336, -0.027099, -0.140309, 0.113829, -0.440077, -0.438074, 0.010685, 0.186462, 0.168061, 0.135953, 0.365066, 0.384977, 0.1922, 0.141006, 0.127018, 0.13147, 0.09548]"
O=C(O[NH+]=C1[C@@H](C[NH+](C)C)CCC[C@H]1C[NH+](C)C)c1ccccc1,"[-0.450879, 0.582665, -0.152304, -0.060405, 0.335411, -0.099801, -0.083014, 0.090881, -0.255029, -0.249026, -0.160192, -0.134931, -0.162588, -0.083019, -0.088287, 0.074756, -0.247813, -0.23812, -0.073361, -0.100255, -0.08542, -0.072035, -0.086813, -0.10011, 0.351322, 0.179296, 0.147796, 0.118746, 0.331942, 0.142785, 0.151718, 0.15631, 0.141998, 0.148871, 0.154667, 0.110842, 0.104087, 0.094196, 0.085715, 0.117351, 0.107394, 0.165007, 0.114021, 0.122471, 0.340136, 0.158077, 0.139479, 0.148741, 0.141247, 0.140564, 0.151407, 0.135714, 0.12325, 0.118455, 0.121672, 0.134414]"
CCOC(=O)c1c(C(F)(F)F)nn2c(C(F)F)n[nH]c12,"[-0.3643, 0.125699, -0.277746, 0.618607, -0.611725, -0.273892, 0.002207, 0.767079, -0.243578, -0.243578, -0.243578, -0.304882, 0.098945, 0.119009, 0.390809, -0.207315, -0.207315, -0.260249, -0.12981, 0.250524, 0.119031, 0.119031, 0.119031, 0.070933, 0.070933, 0.111227, 0.384902]"
Nc1ccc(NS(=O)(=O)c2nccs2)cc1,"[-0.738749, 0.27122, -0.205441, -0.188586, 0.221156, -0.559804, 1.192022, -0.606527, -0.606527, -0.071185, -0.32026, 0.061236, -0.18646, 0.211186, -0.188586, -0.205441, 0.345189, 0.345189, 0.125145, 0.117621, 0.393907, 0.141604, 0.209329, 0.117621, 0.125145]"
N#Cc1c(-c2ccccc2)noc1C=C[NH2+]Cc1ccccc1,"[-0.473602, 0.347873, -0.15591, 0.177853, 0.027193, -0.126533, -0.087523, -0.08571, -0.088597, -0.117359, -0.27036, -0.045378, 0.264028, -0.214807, 0.079357, -0.180737, -0.05837, 0.062012, -0.153951, -0.090055, -0.100603, -0.092661, -0.142415, 0.123715, 0.116903, 0.114272, 0.11401, 0.119565, 0.199295, 0.159023, 0.367938, 0.369063, 0.124162, 0.138544, 0.128067, 0.110899, 0.112587, 0.109578, 0.118634]"
O=c1cc(SCc2ccccc2Cl)[nH]c(=O)[nH]1,"[-0.673787, 0.636439, -0.410186, 0.287729, -0.101219, -0.179277, 0.048821, -0.127997, -0.100297, -0.073285, -0.159727, 0.10408, -0.130447, -0.405785, 0.734395, -0.699501, -0.486239, 0.181869, 0.127489, 0.127489, 0.124415, 0.112821, 0.119351, 0.135062, 0.391471, 0.416317]"
Cc1cccc(CNc2c(C#N)cnn2C(C)(C)C)c1,"[-0.372819, 0.1684, -0.172986, -0.086799, -0.164885, 0.085083, -0.022341, -0.429138, 0.267933, -0.181958, 0.371713, -0.563308, -0.00406, -0.334382, 0.026642, 0.354033, -0.410406, -0.410366, -0.418618, -0.219419, 0.117971, 0.118092, 0.117761, 0.109168, 0.105154, 0.109245, 0.066407, 0.073895, 0.309666, 0.154107, 0.124886, 0.135992, 0.10884, 0.120456, 0.133417, 0.12568, 0.1325, 0.126167, 0.111297, 0.116978]"
C=Cc1nnc([C@H]([NH3+])c2cccc(F)c2OC)o1,"[-0.204245, -0.167696, 0.402406, -0.349364, -0.30887, 0.324192, 0.0727, -0.441407, -0.061758, -0.14038, -0.086681, -0.202352, 0.183235, -0.142068, 0.098523, -0.179125, -0.134319, -0.205255, 0.148612, 0.148612, 0.164654, 0.163112, 0.395852, 0.395852, 0.395852, 0.121063, 0.122363, 0.157349, 0.109716, 0.109716, 0.109716]"
Fc1nc2n([C@H]3[C@H]4O[C@H]4[C@@H](CO)C3)cnc2c(N)n1,"[-0.181282, 0.636858, -0.618617, 0.292389, -0.074511, 0.109054, 0.022441, -0.337386, 0.067873, -0.054034, 0.099447, -0.632381, -0.225718, 0.141005, -0.470372, -0.06535, 0.479408, -0.62382, -0.655683, 0.095199, 0.11757, 0.109121, 0.08342, 0.061842, 0.061842, 0.423281, 0.105686, 0.105686, 0.138309, 0.394363, 0.394363]"
COc1ccccc1C1c2c(c3ccccc3[nH]c2=O)N=C(N)C1C#N,"[-0.133029, -0.214565, 0.209453, -0.23991, -0.078609, -0.148111, -0.098628, -0.049512, 0.018458, -0.232575, 0.229179, -0.078908, -0.100451, -0.131031, -0.071021, -0.210427, 0.226594, -0.392057, 0.534031, -0.695251, -0.559196, 0.490483, -0.599899, -0.161129, 0.361029, -0.515184, 0.105304, 0.105304, 0.105304, 0.124151, 0.107209, 0.108165, 0.101396, 0.093435, 0.098985, 0.111782, 0.112331, 0.137543, 0.362493, 0.392318, 0.392318, 0.182226]"
[P@@]1(=O)(O)OC[C@H](CNC(=O)N=C(N)N)OC1,"[1.299449, -0.821212, -0.682098, -0.436124, 0.024262, 0.115999, -0.019016, -0.440394, 0.713846, -0.664877, -0.768659, 0.706873, -0.710527, -0.710527, -0.252089, -0.253837, 0.457497, 0.090862, 0.090862, 0.06722, 0.084189, 0.084189, 0.293888, 0.359378, 0.359378, 0.359378, 0.359378, 0.146357, 0.146357]"
[O-]C(=O)C1=CNC2=C(C=Nc3ccccc3)CCN2C1=O,"[-0.82308, 0.742105, -0.822443, -0.321125, 0.130165, -0.276245, 0.286923, -0.187962, 0.130221, -0.511025, 0.220075, -0.198444, -0.085455, -0.136836, -0.086208, -0.196045, -0.145081, -0.001464, -0.150517, 0.53454, -0.657018, 0.161605, 0.374313, 0.088824, 0.121299, 0.107069, 0.105323, 0.106751, 0.119674, 0.090333, 0.090256, 0.0955, 0.09397]"
OC(c1cccs1)(c1cccs1)[C@@H]1C[N@H+]2CC[C@@H]1CC2,"[-0.572877, 0.2871, -0.073376, -0.16174, -0.111829, -0.194807, 0.065645, -0.073376, -0.16174, -0.111829, -0.194807, 0.065645, -0.104425, -0.058816, 0.028282, -0.028136, -0.178838, 0.004038, -0.178838, -0.028136, 0.418078, 0.138469, 0.126685, 0.162461, 0.138469, 0.126685, 0.162461, 0.084432, 0.108314, 0.108314, 0.345765, 0.104878, 0.104878, 0.093002, 0.093002, 0.071206, 0.093002, 0.093002, 0.104878, 0.104878]"
O=C(N(O)C(C1=Cc2c(ccc(Oc3ccccc3)c2)OC1)C)N,"[-0.74655, 0.683161, -0.130669, -0.43962, 0.113828, 0.013549, -0.175245, 0.010515, 0.214931, -0.205098, -0.177636, 0.224728, -0.283145, 0.273245, -0.237739, -0.066799, -0.143797, -0.076326, -0.226446, -0.234426, -0.274189, 0.042183, -0.385768, -0.714711, 0.424355, 0.069693, 0.126736, 0.139179, 0.135365, 0.123747, 0.110331, 0.104887, 0.10954, 0.134081, 0.149392, 0.07294, 0.085694, 0.129599, 0.118978, 0.116898, 0.405268, 0.38534]"
s1c(C2=NON([O])[C]2C#N)ccc1C1=NON([O])[C]1C#N,"[0.12145, -0.026284, 0.151887, -0.197115, -0.004502, 0.424062, -0.328836, -0.045611, 0.292334, -0.385754, -0.099477, -0.111457, -0.022298, 0.150778, -0.204665, -0.004576, 0.423583, -0.329431, -0.039464, 0.296603, -0.384791, 0.161782, 0.161782]"
O=C([O-])[C@@H]1[C@@H]2CC[C@H](C[C@H]1O)N2C(=O)c1ccccc1,"[-0.789978, 0.712078, -0.786029, -0.259736, 0.114976, -0.172866, -0.177681, 0.141603, -0.254117, 0.263624, -0.65522, -0.210662, 0.515453, -0.695124, -0.042971, -0.121917, -0.085693, -0.097978, -0.085693, -0.121917, 0.105027, 0.06449, 0.092922, 0.092922, 0.092787, 0.092787, 0.070015, 0.104644, 0.104644, 0.034895, 0.37407, 0.122739, 0.112919, 0.109333, 0.112919, 0.122739]"
CCC1[NH2+]CCCC12CCC(=O)N2Cc1ccncc1,"[-0.330797, -0.143096, 0.075782, -0.214472, -0.001101, -0.145468, -0.211064, 0.175033, -0.202804, -0.264297, 0.564432, -0.672766, -0.209524, -0.079113, 0.131885, -0.192048, 0.117898, -0.449557, 0.117898, -0.192048, 0.110762, 0.110762, 0.110762, 0.08774, 0.08774, 0.103798, 0.356083, 0.356083, 0.107425, 0.107425, 0.097608, 0.097608, 0.101117, 0.101117, 0.112282, 0.112282, 0.135408, 0.135408, 0.121342, 0.121342, 0.133067, 0.092499, 0.092499, 0.133067]"
C[NH+]1CCNC(=O)C12CCN(C(=O)CC1CC3C=CC1C3)CC2,"[-0.256638, -0.007281, -0.07943, 0.001884, -0.386675, 0.506058, -0.657205, 0.115749, -0.2309, -0.011045, -0.164679, 0.541929, -0.672127, -0.308675, 0.037405, -0.200625, 0.039214, -0.167271, -0.167929, -0.005097, -0.197777, -0.011045, -0.2309, 0.15666, 0.15666, 0.15666, 0.3352, 0.14083, 0.14083, 0.100891, 0.100891, 0.382222, 0.131146, 0.131146, 0.08511, 0.08511, 0.120833, 0.120833, 0.04629, 0.080933, 0.080933, 0.064302, 0.111908, 0.11348, 0.072597, 0.082541, 0.082541, 0.08511, 0.08511, 0.131146, 0.131146]"
[NH3+]C1CC(=O)NC1c1cccc(Br)c1,"[-0.466082, 0.185426, -0.352005, 0.621456, -0.716817, -0.436197, 0.073493, 0.05907, -0.151113, -0.065694, -0.151121, 0.120681, -0.144321, -0.193186, 0.399777, 0.399777, 0.399777, 0.104834, 0.159528, 0.159528, 0.39104, 0.094351, 0.122558, 0.116367, 0.130841, 0.138031]"
CCC(C(=O)Nc1cccc(N)c1)[NH+](C)C1CCCCC1,"[-0.325879, -0.123964, -0.032974, 0.526697, -0.587259, -0.395155, 0.264762, -0.263397, -0.063995, -0.26012, 0.319609, -0.725997, -0.344448, -0.020915, -0.251195, 0.13314, -0.196769, -0.10805, -0.134976, -0.10805, -0.196769, 0.110399, 0.110399, 0.110399, 0.102454, 0.102454, 0.130682, 0.35664, 0.11393, 0.108872, 0.12484, 0.354878, 0.354878, 0.153752, 0.328439, 0.146653, 0.146653, 0.146653, 0.082397, 0.093358, 0.093358, 0.073165, 0.073165, 0.072119, 0.072119, 0.073165, 0.073165, 0.093358, 0.093358]"
Cc1ccc(C2C[NH2+]C3(CCC(C)CC3)CO2)o1,"[-0.409946, 0.281459, -0.280149, -0.246583, 0.135633, 0.120013, -0.068557, -0.236416, 0.219891, -0.216187, -0.152933, 0.077137, -0.364639, -0.152933, -0.216187, -0.031446, -0.304003, -0.212924, 0.136573, 0.136573, 0.136573, 0.155691, 0.154955, 0.083507, 0.122881, 0.122881, 0.365901, 0.365901, 0.10026, 0.10026, 0.080603, 0.080603, 0.049572, 0.102813, 0.102813, 0.102813, 0.080603, 0.080603, 0.10026, 0.10026, 0.097934, 0.097934]"
O=C1N(CC[NH+]2Cc3c(cccc3)CC2)C(=O)CC2(C1)CCCC2,"[-0.581643, 0.57909, -0.214953, -0.05494, -0.076298, -0.000834, -0.08005, 0.026015, 0.056833, -0.155501, -0.100209, -0.104769, -0.14949, -0.186016, -0.034679, 0.593881, -0.598016, -0.354455, 0.184013, -0.348198, -0.190247, -0.115741, -0.121357, -0.180557, 0.111458, 0.118501, 0.120564, 0.133566, 0.33813, 0.135498, 0.138027, 0.115827, 0.1091, 0.109556, 0.118523, 0.116384, 0.106744, 0.114053, 0.125229, 0.154373, 0.136711, 0.142605, 0.151784, 0.08587, 0.079401, 0.071066, 0.06723, 0.066175, 0.071627, 0.084653, 0.085467]"
CCc1cc2c(C(C(C)=O)C(C)C)ncnc2s1,"[-0.322486, -0.105596, 0.087938, -0.230129, -0.055177, 0.270294, -0.215221, 0.584569, -0.488573, -0.570759, 0.11185, -0.364796, -0.364796, -0.46893, 0.273718, -0.441433, 0.193603, 0.009752, 0.108045, 0.108045, 0.108045, 0.099994, 0.099994, 0.149245, 0.099425, 0.163875, 0.163875, 0.163875, 0.059339, 0.112369, 0.112369, 0.112369, 0.112369, 0.112369, 0.112369, 0.0982]"
C#CCC([NH3+])c1nnc(-c2ccnc(Cl)c2F)o1,"[-0.39974, 0.026072, -0.175399, 0.114296, -0.461037, 0.332962, -0.303094, -0.29714, 0.35354, -0.049333, -0.131552, 0.111187, -0.370525, 0.183178, -0.081457, 0.193559, -0.115428, -0.185276, 0.281157, 0.156086, 0.156086, 0.166543, 0.405271, 0.405271, 0.405271, 0.157318, 0.122184]"
CC([NH+](C(C)S(=O)(=O)[O-])C(C)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-0.388367, -0.016599, -0.034211, -0.016599, -0.388367, 1.250874, -0.738398, -0.738398, -0.715378, -0.016599, -0.388367, 1.250874, -0.738398, -0.738398, -0.715378, 1.250874, -0.738398, -0.738398, -0.715378, 0.149891, 0.149891, 0.149891, 0.148625, 0.278109, 0.148625, 0.149891, 0.149891, 0.149891, 0.148625, 0.149891, 0.149891, 0.149891]"
Cc1c(Cc2c(O)[nH]c(=O)c(C#N)c2C)c(O)[nH]c(=O)c1C#N,"[-0.380887, 0.201531, -0.180646, -0.134246, -0.180646, 0.498147, -0.472048, -0.423666, 0.569231, -0.698135, -0.26568, 0.366221, -0.581028, 0.201531, -0.380887, 0.498147, -0.472048, -0.423666, 0.569231, -0.698135, -0.26568, 0.366221, -0.581028, 0.143268, 0.143268, 0.143268, 0.109408, 0.109408, 0.484283, 0.410591, 0.143268, 0.143268, 0.143268, 0.484283, 0.410591]"
O=C1O[C@@H](c2c(OC)ccc(-c3ccccc3)c2)C(=O)N1,"[-0.638748, 0.767712, -0.317629, 0.044816, -0.069415, 0.223055, -0.216479, -0.129285, -0.231012, -0.104004, 0.040489, 0.061899, -0.148526, -0.093803, -0.110513, -0.093803, -0.148526, -0.164129, 0.580351, -0.559947, -0.502136, 0.143042, 0.107519, 0.107519, 0.107519, 0.136167, 0.119786, 0.111097, 0.105574, 0.103207, 0.105574, 0.111097, 0.119302, 0.432231]"
O=C1NC(c2c(F)cccc2F)Nc2ccccc21,"[-0.719849, 0.582817, -0.474334, 0.313913, -0.222813, 0.2916, -0.150045, -0.257219, -0.017226, -0.257219, 0.2916, -0.150045, -0.44873, 0.256021, -0.222871, -0.054305, -0.15027, -0.072409, -0.186442, 0.372134, 0.032556, 0.153495, 0.122281, 0.153495, 0.347262, 0.137063, 0.112495, 0.107715, 0.109333]"
Cc1ccc(S(=O)(=O)n2oc(N)c(Cc3ccccc3)c2=O)cc1,"[-0.386762, 0.210566, -0.151549, -0.05413, -0.139777, 1.145379, -0.59487, -0.59487, -0.245098, -0.171157, 0.454129, -0.612015, -0.295414, -0.135229, 0.095696, -0.155629, -0.096077, -0.113299, -0.096077, -0.155629, 0.479126, -0.641776, -0.05413, -0.151549, 0.131279, 0.131279, 0.131279, 0.134095, 0.1362, 0.390319, 0.390319, 0.102571, 0.102571, 0.110603, 0.106664, 0.1054, 0.106664, 0.110603, 0.1362, 0.134095]"
CC1CCCC(C)N1c1cc(C(F)(F)F)cnc1N,"[-0.401412, 0.169981, -0.177202, -0.120166, -0.177202, 0.169981, -0.401412, -0.227745, 0.051633, -0.154536, -0.228079, 0.775854, -0.261531, -0.261531, -0.261531, 0.083108, -0.514615, 0.395459, -0.65493, 0.118269, 0.118269, 0.118269, 0.04591, 0.083143, 0.083143, 0.071677, 0.071677, 0.083143, 0.083143, 0.04591, 0.118269, 0.118269, 0.118269, 0.122283, 0.095736, 0.350248, 0.350248]"
Brc1cc(N2C(=S)N[C@@H]3[C@@H]2CS(=O)(=O)C3)ccc1,"[-0.142131, 0.134676, -0.239395, 0.218939, -0.16304, 0.421853, -0.690435, -0.374508, 0.149601, 0.075193, -0.376349, 1.207247, -0.662532, -0.662532, -0.374101, -0.185517, -0.050858, -0.163702, 0.161435, 0.381038, 0.089269, 0.111148, 0.189626, 0.189626, 0.189121, 0.189121, 0.121718, 0.121313, 0.134173]"
COc1ncccc1N(C)S(=O)(=O)c1ccc(F)cc1C,"[-0.129726, -0.199712, 0.358121, -0.46794, 0.116431, -0.16991, -0.094389, 0.031527, -0.280224, -0.206191, 1.156178, -0.634462, -0.634462, -0.210217, -0.034823, -0.237043, 0.344068, -0.157725, -0.288617, 0.230001, -0.400984, 0.10677, 0.10677, 0.10677, 0.097816, 0.130095, 0.140871, 0.118403, 0.118403, 0.118403, 0.13648, 0.168847, 0.166419, 0.13135, 0.13135, 0.13135]"
Cc1sc(-c2nnc(C3CC3)o2)cc1NS(C)(=O)=O,"[-0.357038, 0.006353, 0.055784, -0.097044, 0.373584, -0.369125, -0.386993, 0.403406, -0.115195, -0.202774, -0.202774, -0.226549, -0.200042, 0.172302, -0.535971, 1.335207, -0.573643, -0.660009, -0.660009, 0.139234, 0.139234, 0.139234, 0.141151, 0.125002, 0.125002, 0.125002, 0.125002, 0.149829, 0.365153, 0.22223, 0.22223, 0.22223]"
O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccco1,"[-0.692465, 0.538477, -0.402641, 0.221336, -0.182367, -0.128871, 0.077428, -0.107344, -0.307069, 0.239873, -0.153432, -0.153432, -0.128871, -0.182367, 0.056297, -0.174263, -0.19504, 0.05481, -0.158407, 0.377515, 0.127529, 0.118774, 0.130428, 0.158126, 0.158126, 0.118774, 0.127529, 0.164989, 0.15653, 0.140026]"
Cc1cc(=O)c(C(c2c(C)[nH]c(O)cc2=O)C(C)C)c(O)[nH]1,"[-0.410991, 0.341621, -0.40626, 0.433878, -0.706167, -0.274298, 0.024328, -0.187032, 0.285059, -0.408191, -0.379749, 0.507742, -0.553786, -0.501025, 0.440387, -0.706167, 0.100308, -0.365152, -0.365152, 0.436805, -0.481847, -0.379749, 0.140195, 0.140195, 0.140195, 0.144934, 0.063851, 0.134357, 0.134357, 0.134357, 0.382404, 0.483293, 0.170899, 0.045871, 0.098457, 0.098457, 0.098457, 0.098457, 0.098457, 0.098457, 0.467383, 0.382404]"
O=[N+]([O-])c1c(N/N=C2/C(CO)=C(C)CC2)ccc([N+]([O-])=O)c1,"[-0.435162, 0.599866, -0.434831, -0.042433, 0.228358, -0.146028, -0.285846, 0.226747, -0.13292, 0.11767, -0.634033, 0.183498, -0.383811, -0.177105, -0.209549, -0.167205, -0.069326, 0.031479, 0.60162, -0.452733, -0.449918, -0.107023, 0.287036, 0.061475, 0.061475, 0.421435, 0.134083, 0.134083, 0.134083, 0.105826, 0.105826, 0.12134, 0.12134, 0.139496, 0.15264, 0.158549]"
Cc1ccc(Sc2ccc(C=C3N=C(O)NC3=O)o2)cc1,"[-0.380925, 0.178303, -0.156863, -0.116695, 0.05479, -0.08779, 0.188218, -0.25063, -0.173839, 0.219351, -0.199002, 0.072515, -0.639283, 0.646028, -0.513105, -0.510103, 0.542963, -0.632638, -0.191888, -0.116695, -0.156863, 0.123415, 0.123415, 0.123415, 0.121809, 0.117927, 0.162308, 0.1407, 0.150048, 0.497255, 0.424126, 0.117927, 0.121809]"
COc1ccccc1CSc1nccnc1C#N,"[-0.132342, -0.222318, 0.216058, -0.238449, -0.065712, -0.1401, -0.121452, -0.00616, -0.162881, -0.05088, 0.147045, -0.289924, 0.092678, 0.052572, -0.303046, 0.107255, 0.286411, -0.439933, 0.106933, 0.106933, 0.106933, 0.126623, 0.112152, 0.109354, 0.113401, 0.114432, 0.114432, 0.134318, 0.125664]"
[O-][N+](=O)c1c(N)nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.427567, 0.613189, -0.451138, -0.167953, 0.502587, -0.59163, -0.654131, 0.666792, -0.664062, -0.133961, 0.229569, -0.342285, 0.110929, 0.068499, -0.643429, 0.13803, -0.590315, 0.12409, -0.609606, 0.125293, 0.40461, 0.377138, 0.081103, 0.067062, 0.06712, 0.083178, 0.457696, 0.07518, 0.449525, 0.079518, 0.424651, 0.130315]"
Nc1cc(Br)cc(Br)c1O,"[-0.696944, 0.207971, -0.266402, 0.120053, -0.146485, -0.230861, 0.018222, -0.112078, 0.166252, -0.523889, 0.360563, 0.360563, 0.150364, 0.142251, 0.450418]"
O=C1c2ccccc2NC(c2ccsc2)N1CC1CCCO1,"[-0.675729, 0.502175, -0.181048, -0.075979, -0.155764, -0.057653, -0.220304, 0.253025, -0.432027, 0.248833, -0.008523, -0.165093, -0.203991, 0.101831, -0.18495, -0.201445, -0.071551, 0.193627, -0.186759, -0.147113, 0.075996, -0.31895, 0.105382, 0.106674, 0.109797, 0.129621, 0.332425, 0.037859, 0.134579, 0.160703, 0.160614, 0.089084, 0.089084, 0.032791, 0.088426, 0.088426, 0.079296, 0.079296, 0.043669, 0.043669]"
O=C(N/N=C/c1c(O)c(C(C)(C)C)ccc1)c1ccccc1,"[-0.669533, 0.544164, -0.268653, -0.20935, 0.069813, -0.07241, 0.250283, -0.519938, -0.082028, 0.243812, -0.391502, -0.391502, -0.391502, -0.110087, -0.13681, -0.113688, -0.05221, -0.116256, -0.089225, -0.094247, -0.089225, -0.116256, 0.356306, 0.109243, 0.408359, 0.115306, 0.115306, 0.115306, 0.115306, 0.115306, 0.115306, 0.115306, 0.115306, 0.115306, 0.107134, 0.110556, 0.100245, 0.119986, 0.112254, 0.112275, 0.112254, 0.119986]"
CS(=O)(=O)NC(C(=O)N1CCOCC1)c1ccccc1,"[-0.571036, 1.334658, -0.69253, -0.655172, -0.573544, 0.015122, 0.462489, -0.649261, -0.153223, -0.069513, 0.053618, -0.358769, 0.049904, -0.058362, 0.052197, -0.14203, -0.0868, -0.097609, -0.088944, -0.130467, 0.21901, 0.21901, 0.21901, 0.343672, 0.105808, 0.095641, 0.095641, 0.076562, 0.076562, 0.076562, 0.076562, 0.095641, 0.095641, 0.118047, 0.110516, 0.106821, 0.110516, 0.118047]"
Cc1ncoc1-c1ccc2ncc(Br)n2c1,"[-0.378415, 0.194188, -0.51832, 0.236136, -0.168664, 0.073993, -0.006965, -0.100116, -0.182746, 0.311256, -0.542234, -0.026133, 0.047313, -0.050655, -0.001218, -0.025748, 0.1355, 0.1355, 0.1355, 0.154392, 0.132585, 0.158356, 0.153521, 0.132974]"
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1cccc(O)c1,"[-0.386192, 0.184317, -0.184883, 0.019556, -0.185824, 0.489737, -0.639492, -0.175456, -0.201672, 0.592157, -0.662528, -0.116505, -0.198784, 0.283138, -0.58099, 0.374866, -0.138305, 0.215813, -0.224827, -0.038385, -0.259283, 0.355715, -0.556849, -0.310434, 0.139836, 0.139836, 0.139836, 0.173823, 0.122579, 0.122579, 0.122579, 0.126057, 0.126057, 0.126057, 0.125922, 0.113813, 0.146679, 0.464557, 0.154899]"
Cc1oc(C(F)(F)F)c(C(=O)N2CC[NH2+]CC2)c1C,"[-0.406126, 0.251478, -0.157997, -0.060303, 0.749187, -0.244305, -0.244305, -0.244305, -0.149956, 0.515672, -0.656002, -0.144219, -0.059895, -0.02873, -0.208332, -0.02873, -0.059895, -0.007226, -0.343371, 0.145526, 0.145526, 0.145526, 0.108001, 0.108001, 0.125604, 0.125604, 0.385076, 0.385076, 0.125604, 0.125604, 0.108001, 0.108001, 0.128738, 0.128738, 0.128738]"
Cc1c(O)cnc2c1NC(=O)c1cccnc1N2C1CC1,"[-0.357794, 0.017255, 0.224411, -0.538367, -0.060518, -0.401925, 0.225654, 0.064458, -0.373812, 0.585553, -0.671974, -0.182085, -0.014266, -0.16284, 0.131219, -0.433374, 0.338981, -0.253477, 0.09805, -0.250582, -0.250582, 0.132146, 0.132146, 0.132146, 0.476518, 0.120989, 0.356683, 0.127654, 0.132672, 0.10349, 0.053275, 0.124573, 0.124573, 0.124573, 0.124573]"
S=C(Nc1cnc(N)cc1)N[C@@H]1[C@@H](C)[C@H]2C(C)(C)[C@H](C2)C1,"[-0.789398, 0.485624, -0.388301, 0.141463, 0.035038, -0.530507, 0.462497, -0.720224, -0.255198, -0.108029, -0.381124, 0.143632, 0.007773, -0.359728, -0.057143, 0.175746, -0.376106, -0.377227, -0.021236, -0.227196, -0.201754, 0.368768, 0.103806, 0.360728, 0.383795, 0.145357, 0.133518, 0.346703, 0.038574, 0.060945, 0.107001, 0.104202, 0.104806, 0.063986, 0.108707, 0.108396, 0.101998, 0.104002, 0.105759, 0.103315, 0.05968, 0.085595, 0.085909, 0.069934, 0.085914]"
CCC(C)C([NH3+])C(=O)NCc1cc(F)ccc1Br,"[-0.320367, -0.116769, 0.028337, -0.369361, 0.016857, -0.46042, 0.531068, -0.650159, -0.400929, -0.002499, 0.065299, -0.267539, 0.305928, -0.165045, -0.213837, -0.10557, 0.037046, -0.106448, 0.10092, 0.10092, 0.10092, 0.07902, 0.07902, 0.065328, 0.111164, 0.111164, 0.111164, 0.134015, 0.400769, 0.400769, 0.400769, 0.358077, 0.089664, 0.089664, 0.164801, 0.160674, 0.135586]"
S=C(NCC)/C([n+]1ccccc1)=C(/O)c1ccc([N+]([O-])=O)cc1,"[-0.639599, 0.293633, -0.242579, 0.053094, -0.35259, -0.134651, 0.090398, 0.067984, -0.111158, 0.015129, -0.117294, 0.049249, 0.267792, -0.457195, 0.033153, -0.094432, -0.096942, 0.057659, 0.595135, -0.414566, -0.417672, -0.098821, -0.10271, 0.363037, 0.081476, 0.094284, 0.121774, 0.098597, 0.121874, 0.150452, 0.164055, 0.156436, 0.170027, 0.180566, 0.46951, 0.138196, 0.149521, 0.149368, 0.147811]"
COc1cc2c(c(OC)c1OC)C(C(Cl)(Cl)Cl)OC2=O,"[-0.130194, -0.190856, 0.183582, -0.223737, -0.084781, -0.108789, 0.159867, -0.183271, -0.131257, 0.050144, -0.217815, -0.140571, 0.08987, 0.267887, -0.109042, -0.109042, -0.109042, -0.312492, 0.606326, -0.580081, 0.112584, 0.112584, 0.112584, 0.147155, 0.105715, 0.105715, 0.105715, 0.104224, 0.104224, 0.104224, 0.15857]"
O=C(COc1ccccc1)n1c(=O)sc2ccccc12,"[-0.498323, 0.572172, -0.094446, -0.267367, 0.267741, -0.235181, -0.068553, -0.146036, -0.068553, -0.235181, -0.223554, 0.467468, -0.486213, -0.011635, -0.020566, -0.120268, -0.095519, -0.085999, -0.169273, 0.149992, 0.135779, 0.135779, 0.133174, 0.107289, 0.106506, 0.107289, 0.133174, 0.136592, 0.118641, 0.117426, 0.137649]"
CC(C)(C)OC(=O)N1CCc2scc(Br)c2C1,"[-0.432224, 0.454015, -0.432224, -0.432224, -0.357069, 0.702345, -0.672099, -0.234771, -0.008093, -0.169005, -0.00284, 0.073286, -0.252811, 0.048472, -0.096116, -0.036434, -0.02504, 0.125851, 0.125851, 0.125851, 0.125851, 0.125851, 0.125851, 0.125851, 0.125851, 0.125851, 0.087056, 0.087056, 0.106989, 0.106989, 0.185232, 0.083425, 0.083425]"
CCOC(=O)c1nc(C(=O)CC(C)C)n2ccccc12,"[-0.366401, 0.129191, -0.299471, 0.590066, -0.617106, -0.056904, -0.39177, 0.114504, 0.440892, -0.508575, -0.288423, 0.142559, -0.365418, -0.365418, 0.041204, 0.017031, -0.140509, -0.040766, -0.148386, 0.140909, 0.119372, 0.119372, 0.119372, 0.070947, 0.070947, 0.121635, 0.121635, 0.041809, 0.104312, 0.104312, 0.104312, 0.104312, 0.104312, 0.104312, 0.136212, 0.148962, 0.13729, 0.139366]"
COC(=O)C(c1nc(OC)cc(OC)n1)c1ccccc1F,"[-0.130981, -0.24107, 0.641851, -0.595059, -0.233991, 0.447979, -0.543739, 0.483027, -0.227746, -0.129709, -0.442289, 0.483027, -0.227746, -0.129709, -0.543739, -0.031346, -0.113419, -0.1127, -0.064355, -0.231796, 0.245032, -0.153169, 0.116582, 0.116582, 0.116582, 0.155347, 0.11428, 0.11428, 0.11428, 0.181988, 0.11428, 0.11428, 0.11428, 0.107826, 0.110781, 0.112487, 0.147793]"
CNc1ncc(S(=O)(=O)NCC2CCCO2)cc1C,"[-0.172162, -0.296067, 0.354135, -0.494392, 0.132876, -0.235847, 1.217954, -0.66821, -0.670731, -0.569302, -0.041026, 0.199691, -0.187471, -0.152109, 0.077236, -0.371653, -0.088435, 0.039208, -0.363343, 0.119793, 0.09967, 0.102119, 0.335397, 0.108485, 0.344992, 0.076983, 0.084599, 0.050441, 0.094855, 0.090383, 0.083815, 0.082459, 0.063379, 0.045022, 0.130875, 0.124661, 0.127097, 0.124626]"
CCc1nc(-c2c(Cl)cccc2Cl)sc1C(C)[NH3+],"[-0.310498, -0.136994, 0.199632, -0.448054, 0.173261, -0.096534, 0.141934, -0.101641, -0.169265, -0.033423, -0.169265, 0.141934, -0.101641, 0.043759, -0.135279, 0.229821, -0.400611, -0.483299, 0.105339, 0.105339, 0.105339, 0.098378, 0.098378, 0.147454, 0.129989, 0.147454, 0.112841, 0.1329, 0.1329, 0.1329, 0.402317, 0.402317, 0.402317]"
Cc1ccc2nc(Sc3nc(C)cs3)cc(=O)n2c1,"[-0.37602, 0.12507, -0.065794, -0.188807, 0.374881, -0.502337, 0.278847, -0.049182, 0.130368, -0.461724, 0.300798, -0.390429, -0.286351, 0.114336, -0.384315, 0.548089, -0.655064, -0.096298, -0.028387, 0.131326, 0.132929, 0.132841, 0.142614, 0.16015, 0.135742, 0.132648, 0.132218, 0.197886, 0.179437, 0.134527]"
O=c1n(C[C@H]2[N@@H+](C)[C@@H](c3ccccc3)[C@@H](C#N)C2)cc(C)c(=O)[nH]1,"[-0.66107, 0.648623, -0.102092, -0.108607, 0.091897, 0.014273, -0.252421, 0.053714, 0.026486, -0.134598, -0.097807, -0.090575, -0.091998, -0.134664, -0.04539, 0.341663, -0.523853, -0.216023, 0.011677, -0.085237, -0.346437, 0.566798, -0.657123, -0.472598, 0.126388, 0.140348, 0.114436, 0.344282, 0.15637, 0.156047, 0.138243, 0.141097, 0.124858, 0.111818, 0.110881, 0.114096, 0.108257, 0.176999, 0.130146, 0.124943, 0.170118, 0.12157, 0.130923, 0.119519, 0.404024]"
O=C([O-])c1[nH]c2ccc(Cl)cc2c1CNC(=O)C1CCCO1,"[-0.815066, 0.667907, -0.788157, -0.005862, -0.292334, 0.169505, -0.168871, -0.167779, 0.134358, -0.168051, -0.198838, -0.025826, -0.069836, 0.011749, -0.402021, 0.525462, -0.692619, 0.086831, -0.179451, -0.145508, 0.075959, -0.359959, 0.350924, 0.13927, 0.1274, 0.128877, 0.077599, 0.077599, 0.335334, 0.085773, 0.09763, 0.09763, 0.087973, 0.087973, 0.057213, 0.057213]"
CC(=O)c1c(Nc2nc3ccccc3s2)oc(C)cc1=O,"[-0.460422, 0.573655, -0.565366, -0.380107, 0.471031, -0.355735, 0.343671, -0.491597, 0.194489, -0.166148, -0.094547, -0.101857, -0.12432, -0.025756, 0.001732, -0.214878, 0.398818, -0.435187, -0.39412, 0.494033, -0.611094, 0.148902, 0.148902, 0.148902, 0.358277, 0.129133, 0.112379, 0.114941, 0.128523, 0.156883, 0.156883, 0.156883, 0.183094]"
CC1=NS(=O)(=O)c2cc(C(=O)NC(C)C)ccc2N1CC(C)C,"[-0.44397, 0.49625, -0.635625, 1.233073, -0.65228, -0.65228, -0.206622, -0.065553, -0.054241, 0.547406, -0.689793, -0.429438, 0.273217, -0.395276, -0.395276, -0.057129, -0.173984, 0.20789, -0.136851, -0.087653, 0.100088, -0.3647, -0.3647, 0.164116, 0.164116, 0.164116, 0.13572, 0.349386, 0.046573, 0.116782, 0.116782, 0.116782, 0.116782, 0.116782, 0.116782, 0.146042, 0.153525, 0.106173, 0.106173, 0.049546, 0.110211, 0.110211, 0.110211, 0.110211, 0.110211, 0.110211]"
COc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,"[-0.128223, -0.209271, 0.357959, -0.372813, -0.360257, 0.309453, -0.409183, -0.161252, 0.205057, -0.404399, 0.125414, 0.073914, -0.142753, -0.089041, -0.062737, -0.147015, 0.091138, -0.104211, -0.368269, 0.062661, 0.110723, 0.110723, 0.110723, 0.138625, 0.138625, 0.138625, 0.148104, 0.148104, 0.148104, 0.148475, 0.12492, 0.124808, 0.143272]"
N=c1oc2c(O)cccc2cc1-c1nc2ccccc2s1,"[-0.795061, 0.504561, -0.222795, 0.125807, 0.229996, -0.538995, -0.214816, -0.090785, -0.150322, -0.010636, -0.049419, -0.107629, 0.212429, -0.447388, 0.188772, -0.160688, -0.094615, -0.094774, -0.127984, -0.012692, -0.011026, 0.37365, 0.469025, 0.152502, 0.117541, 0.125191, 0.14599, 0.129167, 0.110761, 0.115753, 0.128481]"
O=C([O-])c1cccnc1SNCc1ccccc1F,"[-0.801043, 0.710729, -0.81319, -0.133863, -0.041473, -0.160181, 0.10199, -0.374879, 0.176949, -0.019823, -0.419369, -0.002182, -0.038847, -0.105613, -0.123662, -0.069276, -0.234003, 0.245176, -0.160078, 0.130735, 0.127867, 0.095457, 0.283253, 0.076431, 0.076431, 0.106175, 0.110413, 0.111108, 0.144767]"
COCCC(C)NC(=O)Nc1ccc(OC)nc1Br,"[-0.128591, -0.328489, 0.072338, -0.240115, 0.234829, -0.392674, -0.479422, 0.70372, -0.729592, -0.486265, 0.139434, -0.086489, -0.246453, 0.429094, -0.241503, -0.123332, -0.478111, 0.180482, -0.120477, 0.093176, 0.093176, 0.093176, 0.060968, 0.060968, 0.091312, 0.091312, 0.049283, 0.116766, 0.116766, 0.116766, 0.357417, 0.361395, 0.145009, 0.153345, 0.106927, 0.106927, 0.106927]"
O=C1Nc2ccc(Br)cc2C12Nc1ccccc1CO2,"[-0.598524, 0.522177, -0.387099, 0.202093, -0.169867, -0.126263, 0.094777, -0.149248, -0.143841, -0.100115, 0.277081, -0.493433, 0.207024, -0.198393, -0.091746, -0.137355, -0.129352, -0.048234, 0.05803, -0.354336, 0.393654, 0.144914, 0.134351, 0.134022, 0.33375, 0.125716, 0.109173, 0.106766, 0.11482, 0.084728, 0.084728]"
P([O-])([O-])(=O)CC1C=CC(n2c3ncnc(N)c3nc2)C1,"[1.351252, -1.044928, -1.044928, -1.022424, -0.438031, 0.098621, -0.109421, -0.211851, 0.150548, -0.083664, 0.263682, -0.499158, 0.267887, -0.539157, 0.437397, -0.630928, -0.058365, -0.438621, 0.134924, -0.220535, 0.093216, 0.093216, 0.054123, 0.112662, 0.12176, 0.068562, 0.079443, 0.356937, 0.356937, 0.120992, 0.089925, 0.089925]"
Cc1cc(C)c(-n2ncc(C(C)[NH3+])c2C(F)(F)F)c(C)c1,"[-0.375411, 0.182896, -0.229897, 0.119142, -0.371039, -0.035187, 0.17712, -0.337945, -0.026114, -0.075802, 0.218411, -0.394441, -0.483582, -0.153858, 0.754334, -0.238126, -0.238126, -0.238126, 0.119142, -0.371039, -0.229897, 0.121833, 0.121833, 0.121833, 0.123124, 0.125175, 0.125175, 0.125175, 0.161646, 0.097221, 0.135714, 0.135714, 0.135714, 0.399578, 0.399578, 0.399578, 0.125175, 0.125175, 0.125175, 0.123124]"
Cc1ccn2c(NC(=O)c3csc(Br)c3)nnc2c1,"[-0.379354, 0.208807, -0.209245, 0.023135, -0.067528, 0.416329, -0.426414, 0.586349, -0.608233, -0.056962, -0.187108, 0.14987, 0.001753, -0.043556, -0.177566, -0.401867, -0.440868, 0.30892, -0.26267, 0.130715, 0.130715, 0.130715, 0.153087, 0.153939, 0.345951, 0.199838, 0.15988, 0.161366]"
COc1c(Cl)cc(Cl)cc1-c1nnc(N)o1,"[-0.124889, -0.270367, 0.171872, 0.069003, -0.081521, -0.202165, 0.165612, -0.119235, -0.175641, -0.058887, 0.331102, -0.30406, -0.530456, 0.623166, -0.68307, -0.259317, 0.099876, 0.099876, 0.099876, 0.167597, 0.147935, 0.416845, 0.416845]"
CS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N,"[-0.563895, 1.219531, -0.69047, -0.691447, -0.15561, -0.068367, -0.154985, 0.277665, -0.402274, 0.55799, -0.592623, -0.040077, -0.121593, -0.062598, -0.147616, 0.161546, -0.138071, -0.169539, -0.184912, 0.066108, 0.304034, -0.473414, 0.227063, 0.227063, 0.227063, 0.156684, 0.143036, 0.362682, 0.134996, 0.125617, 0.140667, 0.138858, 0.186888]"
CCOC(=O)c1nc2ccccc2c2nc(=O)c(C)nn12,"[-0.363532, 0.127927, -0.263407, 0.546873, -0.535304, 0.215137, -0.401077, 0.228225, -0.15593, -0.045453, -0.083367, -0.076667, -0.074027, 0.355877, -0.534541, 0.516367, -0.60979, 0.213804, -0.404609, -0.221957, 0.056791, 0.122074, 0.122074, 0.122074, 0.082048, 0.082048, 0.13974, 0.127461, 0.129578, 0.118342, 0.154407, 0.154407, 0.154407]"
CC(=O)c1c(C)nc(C)c(C(C)=O)c1-c1ccccc1,"[-0.494005, 0.572148, -0.547264, -0.192006, 0.322587, -0.413413, -0.478531, 0.322587, -0.413413, -0.192006, 0.572148, -0.494005, -0.547264, 0.084739, 0.038251, -0.133442, -0.086055, -0.093194, -0.086055, -0.133442, 0.164504, 0.164504, 0.164504, 0.138849, 0.138849, 0.138849, 0.138849, 0.138849, 0.138849, 0.164504, 0.164504, 0.164504, 0.121309, 0.110336, 0.108226, 0.110336, 0.121309]"
CNc1ncc(S(=O)(=O)Nc2cnccn2)cn1,"[-0.171302, -0.303267, 0.551115, -0.467806, 0.193586, -0.288477, 1.231088, -0.627701, -0.62423, -0.560697, 0.398461, -0.039555, -0.324572, 0.000234, 0.077139, -0.424503, 0.20093, -0.483157, 0.103022, 0.12728, 0.098554, 0.362019, 0.122952, 0.386145, 0.113496, 0.110076, 0.111386, 0.127783]"
C[NH+]1CC[NH+](Cc2noc(C3(c4ccc(F)cc4)CC3(C)C)n2)CC1,"[-0.266221, 0.090103, -0.094461, -0.081549, 0.007204, -0.140717, 0.346395, -0.313378, -0.074899, 0.396905, -0.065811, 0.04192, -0.099952, -0.228903, 0.300062, -0.170087, -0.234121, -0.098847, -0.296264, 0.227266, -0.378852, -0.388715, -0.514976, -0.079069, -0.086739, 0.146513, 0.146513, 0.146513, 0.337992, 0.149292, 0.149292, 0.150966, 0.150966, 0.337984, 0.183074, 0.183074, 0.119456, 0.151322, 0.151322, 0.119456, 0.136148, 0.136148, 0.11786, 0.11786, 0.11786, 0.11786, 0.11786, 0.11786, 0.150966, 0.150966, 0.149292, 0.149292]"
CC(C)(C)OC(=O)N1CCC2(C1)OCC([NH3+])CO2,"[-0.43231, 0.457946, -0.43231, -0.43231, -0.358823, 0.692135, -0.666235, -0.224481, 0.00222, -0.292037, 0.455778, -0.133946, -0.373628, 0.002537, 0.124974, -0.479102, 0.002537, -0.373628, 0.126221, 0.126221, 0.126221, 0.126221, 0.126221, 0.126221, 0.126221, 0.126221, 0.126221, 0.084601, 0.084601, 0.121205, 0.121205, 0.105838, 0.105838, 0.094065, 0.094065, 0.099438, 0.40857, 0.40857, 0.40857, 0.094065, 0.094065]"
OCC(c1nc2n(C(C)C)cnc2c(Nc2cnncc2)n1)(C)C,"[-0.617744, 0.086828, 0.104184, 0.390227, -0.497028, 0.272028, -0.0886, 0.226163, -0.397771, -0.395664, 0.158233, -0.459214, -0.032336, 0.368642, -0.368179, 0.249542, -0.015405, -0.254489, -0.312377, 0.087312, -0.183864, -0.519779, -0.377211, -0.373065, 0.419476, 0.036492, 0.066531, 0.06366, 0.120717, 0.128243, 0.122343, 0.122535, 0.128141, 0.119858, 0.149092, 0.372483, 0.127494, 0.126262, 0.163944, 0.116587, 0.123765, 0.119059, 0.102609, 0.11221, 0.10807]"
N#Cc1cnc2ccccc2c1NC(=O)COC1CCCC1,"[-0.544235, 0.363316, -0.11569, 0.119972, -0.435318, 0.22672, -0.16406, -0.055861, -0.083609, -0.121054, -0.057135, 0.250315, -0.419134, 0.581573, -0.565045, -0.088091, -0.33838, 0.217705, -0.18297, -0.115807, -0.11477, -0.201286, 0.120686, 0.125769, 0.118374, 0.122062, 0.13723, 0.362718, 0.108702, 0.119999, 0.031522, 0.084201, 0.077153, 0.066461, 0.065803, 0.066875, 0.068443, 0.078035, 0.088814]"
O=C(NCC1([NH3+])CN(c2ncnc3[nH]cc(C)c23)CC1)C,"[-0.72117, 0.658693, -0.388403, -0.08579, 0.276555, -0.519624, -0.128873, -0.171709, 0.347064, -0.480596, 0.260698, -0.551815, 0.357589, -0.288059, -0.075633, 0.054103, -0.354216, -0.231095, -0.014343, -0.245345, -0.49371, 0.262683, 0.101576, 0.12412, 0.41669, 0.416685, 0.400262, 0.115878, 0.108115, 0.086128, 0.37662, 0.1403, 0.110328, 0.11677, 0.120944, 0.075262, 0.095111, 0.110538, 0.13067, 0.154484, 0.166117, 0.166397]"
Cc1cc(C)c(NC(=O)NCC(C)CC2(C)OCCO2)c(Cl)n1,"[-0.407772, 0.348252, -0.268061, 0.156387, -0.37558, 0.075708, -0.46851, 0.700617, -0.717409, -0.488527, 0.005927, 0.073411, -0.371992, -0.299026, 0.51006, -0.476796, -0.380541, 0.045417, 0.045417, -0.380541, 0.229601, -0.124015, -0.499486, 0.132902, 0.132902, 0.132902, 0.141578, 0.134542, 0.134542, 0.134542, 0.360699, 0.350515, 0.064033, 0.064033, 0.058466, 0.108033, 0.108033, 0.108033, 0.102717, 0.102717, 0.137806, 0.137806, 0.137806, 0.070713, 0.070713, 0.070713, 0.070713]"
N#Cc1c(Nc2ccc(N3CCOCC3)cc2)[nH]c(=O)[nH]c1=O,"[-0.563154, 0.374577, -0.370932, 0.45158, -0.36112, 0.167301, -0.150239, -0.194881, 0.187949, -0.174865, -0.078101, 0.043799, -0.349594, 0.043799, -0.078101, -0.194881, -0.150239, -0.446792, 0.746279, -0.671737, -0.496902, 0.602657, -0.662272, 0.365577, 0.134041, 0.126983, 0.088218, 0.088218, 0.073908, 0.073908, 0.073908, 0.073908, 0.088218, 0.088218, 0.126983, 0.134041, 0.368473, 0.42127]"
[NH3+]C1COCC1Cc1cccc(Br)c1,"[-0.47603, 0.138873, -0.007516, -0.349611, 0.041788, -0.064525, -0.204453, 0.131576, -0.161396, -0.066679, -0.161265, 0.123772, -0.153024, -0.21327, 0.398984, 0.408732, 0.39885, 0.102384, 0.074073, 0.104134, 0.062417, 0.07203, 0.10297, 0.09758, 0.100097, 0.123778, 0.113864, 0.129605, 0.132261]"
CNS(=O)(=O)CC(=O)N=c1sccn1Cc1ccccc1F,"[-0.15167, -0.515384, 1.288267, -0.674239, -0.674239, -0.487316, 0.668272, -0.639114, -0.592611, 0.310393, 0.060477, -0.22077, -0.031867, -0.015686, -0.052136, -0.052087, -0.122142, -0.11885, -0.061944, -0.228268, 0.249241, -0.144106, 0.104384, 0.104384, 0.104384, 0.364693, 0.217733, 0.217733, 0.198045, 0.161733, 0.118567, 0.118567, 0.12366, 0.112769, 0.112707, 0.146422]"
CCC(C(=O)Nc1cn(CC)cc(Br)c1=O)[NH+](C)C,"[-0.32536, -0.12305, -0.036911, 0.520609, -0.55732, -0.3647, 0.081144, -0.077226, 0.051256, 0.007219, -0.35415, -0.011757, -0.078898, -0.096748, 0.327423, -0.649975, 0.059029, -0.250202, -0.250202, 0.108404, 0.108404, 0.108404, 0.1049, 0.1049, 0.148828, 0.349945, 0.139402, 0.106113, 0.106113, 0.119563, 0.119563, 0.119563, 0.166235, 0.328171, 0.148552, 0.148552, 0.148552, 0.148552, 0.148552, 0.148552]"
Cc1noc(C2(NS(=O)(=O)c3c(C)noc3C)CCCCC2)n1,"[-0.421027, 0.437613, -0.359452, -0.062639, 0.357455, 0.217497, -0.60005, 1.257771, -0.617884, -0.617884, -0.387982, 0.312148, -0.397995, -0.330587, -0.058446, 0.379622, -0.435958, -0.20882, -0.120704, -0.126441, -0.120704, -0.20882, -0.513225, 0.15865, 0.15865, 0.15865, 0.359695, 0.152182, 0.152182, 0.152182, 0.166204, 0.166204, 0.166204, 0.095113, 0.095113, 0.076937, 0.076937, 0.073755, 0.073755, 0.076937, 0.076937, 0.095113, 0.095113]"
C=CC[C@]1(C)C(=O)O[C@@H](C)c2nc([C@@H](C)O)nn21,"[-0.335243, -0.012757, -0.202743, 0.136152, -0.39578, 0.570458, -0.562229, -0.288309, 0.193937, -0.390175, 0.227709, -0.508768, 0.267489, 0.240822, -0.404408, -0.634771, -0.385948, 0.056995, 0.139869, 0.139869, 0.092971, 0.118836, 0.118836, 0.137407, 0.137407, 0.137407, 0.110538, 0.135467, 0.135467, 0.135467, 0.073282, 0.126193, 0.126193, 0.126193, 0.436168]"
Clc1cc(N(C(=O)C)CN2C(=O)[C@@H]3[C@@H](C2=O)CC=CC3)ccc1,"[-0.144985, 0.171791, -0.243309, 0.194105, -0.231494, 0.60476, -0.622193, -0.485473, 0.103264, -0.258166, 0.54897, -0.555943, -0.130268, -0.130268, 0.54897, -0.555943, -0.125892, -0.122778, -0.122778, -0.125892, -0.185997, -0.050463, -0.172935, 0.158565, 0.160122, 0.160122, 0.160122, 0.116531, 0.116531, 0.130005, 0.130005, 0.095521, 0.095521, 0.102812, 0.102812, 0.095521, 0.095521, 0.117948, 0.119343, 0.135909]"
C[NH+]1CCN(c2ccc3c(c2)=NC(c2cccc4ccccc24)N=3)CC1,"[-0.249773, 0.034571, -0.063231, -0.063183, -0.084703, 0.212794, -0.126899, -0.134415, 0.228625, 0.243334, -0.363942, -0.557465, 0.22841, 0.006785, -0.127052, -0.096362, -0.149347, 0.068283, -0.143099, -0.100299, -0.090361, -0.147977, 0.021465, -0.464268, -0.072785, -0.064392, 0.14392, 0.14392, 0.14392, 0.348006, 0.135218, 0.135218, 0.111064, 0.111064, 0.154079, 0.135419, 0.133258, 0.101449, 0.106761, 0.111689, 0.114248, 0.114248, 0.109468, 0.110275, 0.0995, 0.111064, 0.111064, 0.135218, 0.135218]"
COC(=O)C1=C(C)[NH+]=C2NC=NN2C1c1c(F)cccc1Cl,"[-0.133683, -0.223583, 0.60297, -0.595349, -0.305115, 0.339266, -0.418758, -0.374349, 0.445271, -0.301438, 0.181719, -0.300014, 0.019388, 0.113224, -0.158446, 0.282585, -0.14584, -0.233364, -0.023039, -0.179802, 0.132848, -0.096295, 0.113667, 0.113667, 0.113667, 0.15269, 0.15269, 0.15269, 0.405674, 0.426345, 0.195434, 0.117963, 0.158235, 0.124445, 0.144638]"
CCn1c(=NC(=O)c2ccnn2C)sc2cccc(OC)c12,"[-0.3504, 0.026019, -0.034622, 0.315262, -0.555481, 0.554031, -0.610344, -0.029129, -0.228459, -0.004167, -0.401609, 0.239265, -0.257687, 0.002132, -0.009298, -0.159966, -0.065825, -0.240729, 0.194796, -0.18268, -0.134093, 0.016019, 0.111572, 0.112866, 0.121808, 0.090695, 0.085479, 0.158222, 0.135205, 0.129064, 0.135795, 0.125947, 0.130507, 0.117052, 0.137056, 0.116397, 0.103905, 0.105395]"
Cc1nc2cc(Br)ccn2c1C(C)O,"[-0.381652, 0.241527, -0.632499, 0.318314, -0.25075, 0.137696, -0.117132, -0.209647, 0.02679, 0.012159, -0.075499, 0.284997, -0.403959, -0.659111, 0.131599, 0.131599, 0.131599, 0.173148, 0.154998, 0.136892, 0.036197, 0.125421, 0.125421, 0.125421, 0.43647]"
CN(Cc1nnc2ccccn12)c1snc2ccccc12,"[-0.224998, 0.000758, -0.125772, 0.230486, -0.329856, -0.430728, 0.296106, -0.180915, -0.045793, -0.144653, 0.009838, -0.04105, 0.09577, 0.117612, -0.598573, 0.249815, -0.193106, -0.059343, -0.145414, -0.103943, -0.094731, 0.127064, 0.127064, 0.127064, 0.148413, 0.148413, 0.158453, 0.129857, 0.14634, 0.154671, 0.12306, 0.109059, 0.110834, 0.1082]"
Cc1cc2n(n1)C(O)C(n1nnc3ccccc13)C(c1ccccc1)N2,"[-0.388356, 0.296503, -0.438658, 0.30877, -0.050775, -0.515577, 0.296048, -0.608859, -0.03228, 0.061955, -0.131263, -0.334743, 0.121659, -0.143071, -0.10309, -0.074743, -0.15934, 0.077979, 0.083205, 0.043113, -0.135621, -0.086938, -0.102038, -0.086938, -0.135621, -0.421602, 0.131397, 0.131397, 0.131397, 0.170679, 0.054239, 0.442777, 0.124773, 0.13766, 0.116509, 0.118155, 0.140736, 0.063226, 0.11012, 0.108026, 0.106897, 0.108026, 0.11012, 0.354147]"
O=C([O-])C1(C2C=CC=CC2F)CC2=CCC=CC2(F)C1,"[-0.811635, 0.681342, -0.818969, 0.018553, -0.089751, -0.10452, -0.121787, -0.060846, -0.200536, 0.23913, -0.250117, -0.203704, -0.02088, -0.135804, -0.118955, -0.055612, -0.258036, 0.331916, -0.259768, -0.276087, 0.09176, 0.099121, 0.111281, 0.112357, 0.1166, 0.030232, 0.092058, 0.092058, 0.110919, 0.101056, 0.101056, 0.104118, 0.126776, 0.113338, 0.113338]"
O=C(NCC[NH+](C)C)C1=CC=CC2Oc3c(cccc3)NC12,"[-0.686818, 0.56547, -0.393995, -0.011584, -0.081654, 0.079739, -0.24429, -0.251983, -0.109053, -0.103238, -0.093005, -0.15922, 0.169214, -0.29441, 0.158846, 0.130777, -0.203859, -0.122308, -0.131641, -0.209278, -0.433358, 0.080155, 0.375162, 0.111019, 0.084903, 0.127413, 0.113483, 0.342349, 0.138123, 0.142657, 0.154417, 0.14478, 0.135086, 0.145586, 0.139292, 0.118625, 0.130192, 0.087873, 0.132249, 0.104852, 0.10491, 0.130269, 0.308053, 0.074201]"
Cn1c(C(=O)[O-])ccc1S(=O)(=O)N1CCc2ccccc21,"[-0.238039, 0.104715, 0.007984, 0.685905, -0.791966, -0.806334, -0.210509, -0.137555, -0.142528, 1.130909, -0.614654, -0.614654, -0.325739, 0.002779, -0.163193, 0.026696, -0.144833, -0.137475, -0.092605, -0.207284, 0.157739, 0.1271, 0.1271, 0.1271, 0.158214, 0.153769, 0.078936, 0.078936, 0.101797, 0.101797, 0.118019, 0.105477, 0.1083, 0.124098]"
Brc1c2c(nccc2)c(O)c([N+](=O)[O-])c1,"[-0.098558, 0.053991, 0.021684, 0.096797, -0.350621, 0.124956, -0.11135, -0.066466, 0.267338, -0.452632, -0.049794, 0.61965, -0.434567, -0.43416, -0.163373, 0.105651, 0.143242, 0.123743, 0.444509, 0.159962]"
Cc1c(CC2(C[NH3+])CCCC2)c2ccccc2n1C,"[-0.384819, 0.137781, -0.109847, -0.190575, 0.119961, -0.025617, -0.429346, -0.189418, -0.125489, -0.126521, -0.19139, -0.043453, -0.13722, -0.152934, -0.124265, -0.200973, 0.095804, -0.028802, -0.213937, 0.13138, 0.13138, 0.13138, 0.086294, 0.086294, 0.099603, 0.099603, 0.391907, 0.391907, 0.391907, 0.080806, 0.080806, 0.068702, 0.068702, 0.068702, 0.068702, 0.080806, 0.080806, 0.105931, 0.102868, 0.103857, 0.119302, 0.116472, 0.116472, 0.116472]"
CC(C)C(CO)NC(=O)C1([NH+]2CCCCC2)Cc2ccccc2C1,"[-0.366092, 0.069196, -0.366092, 0.090784, 0.08022, -0.626382, -0.423805, 0.503595, -0.610488, 0.117829, -0.060139, -0.034584, -0.145922, -0.120771, -0.145922, -0.034584, -0.251682, 0.062411, -0.149331, -0.10619, -0.10619, -0.149331, 0.062411, -0.251682, 0.1102, 0.1102, 0.1102, 0.054021, 0.1102, 0.1102, 0.1102, 0.062583, 0.07235, 0.07235, 0.419178, 0.337172, 0.331068, 0.112907, 0.112907, 0.094151, 0.094151, 0.074589, 0.074589, 0.094151, 0.094151, 0.112907, 0.112907, 0.131109, 0.131109, 0.119384, 0.106099, 0.106099, 0.119384, 0.131109, 0.131109]"
CC1C[NH2+]C(c2ccccc2)CN1S(C)(=O)=O,"[-0.398801, 0.165059, -0.066093, -0.218393, 0.082864, 0.034156, -0.144092, -0.090917, -0.097872, -0.090917, -0.144092, -0.096765, -0.365819, 1.271144, -0.560878, -0.653493, -0.653493, 0.127877, 0.127877, 0.127877, 0.094958, 0.12342, 0.12342, 0.36166, 0.36166, 0.105844, 0.125022, 0.109678, 0.110632, 0.109678, 0.125022, 0.119469, 0.119469, 0.21828, 0.21828, 0.21828]"
O=c1c(C2CCCCC2)c(O)nc2n1CC(O)CS2,"[-0.656515, 0.501652, -0.291803, 0.058152, -0.157947, -0.118304, -0.123006, -0.118304, -0.157947, 0.49626, -0.482316, -0.578896, 0.327744, -0.142498, -0.097297, 0.244961, -0.624189, -0.213813, -0.036028, 0.051281, 0.067936, 0.067936, 0.063651, 0.063651, 0.063682, 0.063682, 0.063651, 0.063651, 0.067936, 0.067936, 0.469988, 0.108978, 0.108978, 0.06005, 0.450882, 0.133113, 0.133113]"
Cc1cc(C)c(-c2csc(C(C[NH3+])[NH+](C)C)n2)c(C)c1,"[-0.372335, 0.176318, -0.250511, 0.141142, -0.373896, -0.112851, 0.218173, -0.251883, 0.115885, 0.112426, 0.016049, -0.023517, -0.433803, 0.054966, -0.237221, -0.257911, -0.409939, 0.137134, -0.369073, -0.244529, 0.118355, 0.118355, 0.118355, 0.113393, 0.119663, 0.119663, 0.119663, 0.200028, 0.158141, 0.14235, 0.14235, 0.401228, 0.401228, 0.401228, 0.330555, 0.148073, 0.148073, 0.148073, 0.148073, 0.148073, 0.148073, 0.119663, 0.119663, 0.119663, 0.113393]"
COc1ccccc1C(C)=CC(=O)N[C@H](C#N)[C@@H]1CCOC1,"[-0.13381, -0.208575, 0.222591, -0.241756, -0.068533, -0.14197, -0.115193, -0.076263, 0.233271, -0.386116, -0.359999, 0.609373, -0.651329, -0.439257, 0.100371, 0.316879, -0.509753, -0.044007, -0.187999, 0.079197, -0.362716, 0.040811, 0.106198, 0.106198, 0.106198, 0.128798, 0.110233, 0.108972, 0.111155, 0.125642, 0.125642, 0.125642, 0.144837, 0.357867, 0.120517, 0.099634, 0.098417, 0.098417, 0.057392, 0.057392, 0.067813, 0.067813]"
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)C1CC2CCC1O2,"[-0.369974, 0.097154, -0.265485, 0.241989, -0.256599, 0.423191, -0.451318, 0.152057, -0.175691, -0.017281, -0.115329, 0.344116, -0.508018, -0.204981, -0.157541, 0.166344, -0.416333, 0.583312, -0.631963, -0.169088, -0.209316, 0.201915, -0.196814, -0.193726, 0.183521, -0.417295, 0.127856, 0.127856, 0.127856, 0.151929, 0.110158, 0.140892, 0.149245, 0.14691, 0.130816, 0.331253, 0.116785, 0.099004, 0.099004, 0.071561, 0.090228, 0.090228, 0.091721, 0.091721, 0.068129]"
COCc1c(C(=O)N2CCC(C(O)CC(C)C)CC2)noc1C,"[-0.138376, -0.250014, 0.060499, -0.1403, 0.05559, 0.499471, -0.657326, -0.153466, -0.020303, -0.177852, -0.049627, 0.234257, -0.637331, -0.249423, 0.13583, -0.363796, -0.363796, -0.177852, -0.020303, -0.315981, -0.06881, 0.279338, -0.411484, 0.095285, 0.095285, 0.095285, 0.075194, 0.075194, 0.087255, 0.087255, 0.085316, 0.085316, 0.068043, 0.037033, 0.424813, 0.086962, 0.086962, 0.033686, 0.100936, 0.100936, 0.100936, 0.100936, 0.100936, 0.100936, 0.085316, 0.085316, 0.087255, 0.087255, 0.153804, 0.153804, 0.153804]"
Cc1nc2c(n1C1CCCCC1)C(C(C)[NH3+])CCC2,"[-0.41988, 0.364174, -0.661955, 0.129756, 0.008878, -0.129704, 0.144657, -0.177884, -0.122952, -0.12133, -0.122952, -0.177884, -0.089421, 0.213893, -0.404583, -0.484705, -0.161491, -0.119685, -0.164021, 0.140574, 0.140574, 0.140574, 0.05854, 0.084099, 0.084099, 0.068912, 0.068912, 0.068187, 0.068187, 0.068912, 0.068912, 0.084099, 0.084099, 0.102022, 0.074699, 0.130767, 0.130767, 0.130767, 0.397829, 0.397829, 0.397829, 0.088657, 0.088657, 0.07762, 0.07762, 0.086673, 0.086673]"
CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"[-0.35495, 0.092143, -0.398549, 0.592186, -0.648633, 0.584028, -0.395767, 0.090647, -0.3568, -0.63422, 0.626793, -0.564438, 1.233136, -0.657497, -0.660799, -0.21022, -0.037559, -0.235899, 0.357426, -0.631309, -0.240084, -0.028248, -0.721816, 0.113916, 0.113916, 0.113916, 0.05749, 0.05749, 0.31227, 0.31227, 0.05749, 0.05749, 0.113916, 0.113916, 0.113916, 0.394312, 0.117817, 0.144641, 0.371604, 0.371604, 0.144641, 0.117817]"
CCC([NH3+])C(Sc1nccc(C)n1)c1ccccn1,"[-0.328592, -0.145135, 0.192138, -0.471968, -0.119671, -0.124323, 0.373523, -0.477185, 0.176962, -0.270954, 0.394449, -0.419257, -0.434806, 0.235584, -0.175919, -0.02471, -0.1495, 0.102093, -0.40727, 0.10967, 0.10967, 0.10967, 0.08908, 0.08908, 0.104334, 0.393773, 0.393773, 0.393773, 0.119173, 0.109411, 0.15205, 0.142049, 0.142049, 0.142049, 0.136998, 0.118333, 0.128075, 0.091536]"
O[C@@H]1c2c(ccc([NH+]=CN(Cc3ccccc3)C)c2)CC1,"[-0.6685, 0.244758, -0.000503, 0.060413, -0.125652, -0.210061, 0.207705, -0.285539, 0.20426, 0.037229, -0.106505, 0.070765, -0.153858, -0.090515, -0.101447, -0.090062, -0.148581, -0.254674, -0.22642, -0.157419, -0.198106, 0.443211, 0.0349, 0.121008, 0.15014, 0.351621, 0.165782, 0.11179, 0.135452, 0.114232, 0.108388, 0.10679, 0.106992, 0.118896, 0.138983, 0.143874, 0.142492, 0.144568, 0.087621, 0.088724, 0.084954, 0.092293]"
Cc1ncoc1-c1nsc2c1C(=O)CC(O)C2,"[-0.378309, 0.231065, -0.514613, 0.241844, -0.144165, 0.042662, 0.220957, -0.428604, 0.21272, 0.085942, -0.195308, 0.514244, -0.554588, -0.33419, 0.295393, -0.643952, -0.24902, 0.136265, 0.136265, 0.136265, 0.162856, 0.132823, 0.132823, 0.04613, 0.44634, 0.134078, 0.134078]"
O[C@@]1(C)[C@@H](O)/C(=C/[C@H](CCC)C)C[N@H+]2[C@H]1CCC2,"[-0.596989, 0.28137, -0.437697, 0.114502, -0.592972, -0.031437, -0.16693, 0.07783, -0.153517, -0.073597, -0.326737, -0.355726, -0.073469, -0.030668, 0.057109, -0.163994, -0.1372, -0.023018, 0.454753, 0.129836, 0.13284, 0.136723, 0.060284, 0.413265, 0.107959, 0.056999, 0.074417, 0.06773, 0.063266, 0.063836, 0.098729, 0.095285, 0.097673, 0.108547, 0.104786, 0.104545, 0.128154, 0.122671, 0.31801, 0.107741, 0.099776, 0.086776, 0.090577, 0.086946, 0.108499, 0.112516]"
COc1ccc(C(=O)[O-])c(C(=O)OC(C)(C)C)c1N,"[-0.129552, -0.214348, 0.143782, -0.21065, -0.156865, -0.084797, 0.707536, -0.803649, -0.830419, -0.241402, 0.642368, -0.585777, -0.341031, 0.446143, -0.432969, -0.432969, -0.432969, 0.207541, -0.658114, 0.104519, 0.104519, 0.104519, 0.133835, 0.118767, 0.128189, 0.128189, 0.128189, 0.128189, 0.128189, 0.128189, 0.128189, 0.128189, 0.128189, 0.344139, 0.344139]"
CN(C(=O)C1(C#N)CCCC1)c1nc2ccccc2n1C,"[-0.225418, -0.198906, 0.508561, -0.583636, 0.009514, 0.317517, -0.489985, -0.160721, -0.114297, -0.114297, -0.160721, 0.384519, -0.597919, 0.160442, -0.160196, -0.115746, -0.099328, -0.18116, 0.084336, -0.044021, -0.219422, 0.133023, 0.133023, 0.133023, 0.103445, 0.103445, 0.078238, 0.078238, 0.078238, 0.078238, 0.103445, 0.103445, 0.126786, 0.110673, 0.111974, 0.129489, 0.132054, 0.132054, 0.132054]"
Cc1cc(C(C)[NH2+]CC2Cc3ccccc32)c(C)o1,"[-0.412611, 0.276635, -0.333684, -0.138181, 0.182269, -0.394884, -0.222839, -0.037632, -0.030128, -0.22917, 0.063464, -0.155259, -0.103155, -0.115329, -0.142257, 0.011974, 0.243567, -0.409881, -0.234213, 0.137413, 0.137413, 0.137413, 0.168952, 0.105422, 0.134034, 0.134034, 0.134034, 0.345239, 0.345239, 0.115308, 0.115308, 0.091587, 0.110346, 0.110346, 0.115388, 0.102452, 0.106295, 0.116145, 0.139649, 0.139649, 0.139649]"
CCC(C(=O)N1CC=C(c2ccccc2F)CC1)[NH+](C)C,"[-0.324422, -0.120475, -0.019355, 0.458466, -0.63163, -0.11798, -0.001102, -0.19315, 0.069159, -0.059374, -0.119375, -0.121342, -0.073781, -0.232055, 0.246539, -0.161707, -0.197945, -0.035655, 0.063265, -0.246109, -0.246109, 0.114453, 0.114453, 0.114453, 0.096994, 0.096994, 0.116459, 0.093365, 0.093365, 0.126704, 0.117011, 0.110014, 0.113314, 0.145559, 0.104237, 0.104237, 0.097306, 0.097306, 0.335979, 0.145323, 0.145323, 0.145323, 0.145323, 0.145323, 0.145323]"
Cc1cccc(OCC(=O)NCC[NH+]2CCOCC2)c1,"[-0.37177, 0.18907, -0.211893, -0.069922, -0.246129, 0.270435, -0.245893, -0.079423, 0.566206, -0.679497, -0.393888, -0.000407, -0.075029, -0.002765, -0.091852, 0.034386, -0.337335, 0.038772, -0.090299, -0.313223, 0.11944, 0.11944, 0.11944, 0.11006, 0.107272, 0.134817, 0.114983, 0.114983, 0.357682, 0.101783, 0.101783, 0.119045, 0.119045, 0.3365, 0.134517, 0.134517, 0.090024, 0.090024, 0.090024, 0.090024, 0.134517, 0.134517, 0.136015]"
Cc1cccnc1NS(=O)(=O)C1CS(=O)(=O)c2ccccc21,"[-0.368223, 0.054369, -0.090006, -0.15653, 0.102842, -0.468888, 0.340173, -0.55231, 1.208287, -0.611201, -0.611201, -0.152715, -0.33091, 1.167408, -0.662771, -0.662771, -0.159197, -0.067639, -0.076255, -0.059577, -0.115458, 0.076164, 0.115946, 0.115946, 0.115946, 0.125741, 0.124389, 0.091659, 0.3755, 0.195483, 0.197581, 0.197581, 0.137952, 0.128214, 0.125832, 0.148639]"
CCCc1nnc(NC(=O)c2cc(OC)c(Cl)c(OC)c2)s1,"[-0.326309, -0.061623, -0.190411, 0.195988, -0.315723, -0.370669, 0.332475, -0.393432, 0.575382, -0.563882, -0.014503, -0.223378, 0.220836, -0.273342, -0.12431, -0.051498, -0.06738, 0.220836, -0.273342, -0.12431, -0.223378, 0.021449, 0.103314, 0.103314, 0.103314, 0.071406, 0.071406, 0.113097, 0.113097, 0.38906, 0.165815, 0.105148, 0.105148, 0.105148, 0.105148, 0.105148, 0.105148, 0.165815]"
O=c1nc2ccc(Cl)nn2c(Cl)c1Cl,"[-0.65709, 0.565034, -0.557117, 0.362815, -0.102101, -0.114353, 0.281916, -0.06032, -0.265914, 0.106583, 0.17651, -0.008108, -0.089774, -0.014874, 0.186624, 0.190168]"
Cc1ccc2c(c1C)OC1(C=C2)CC[NH+](C(C)C(=O)[O-])C1,"[-0.365726, 0.117298, -0.21209, -0.13448, -0.033541, 0.173999, -0.015607, -0.350683, -0.273743, 0.313744, -0.221455, -0.115714, -0.242076, -0.018822, -0.012687, 0.016211, -0.378814, 0.676354, -0.796454, -0.780309, -0.124788, 0.117022, 0.120024, 0.117408, 0.109343, 0.113738, 0.117246, 0.116869, 0.115856, 0.139694, 0.125169, 0.114389, 0.129335, 0.107033, 0.111593, 0.331969, 0.124118, 0.126626, 0.139414, 0.128833, 0.136247, 0.137459]"
Cc1ccc(C)c(S(=O)(=O)C(C)c2nnnn2-c2ccccc2)c1,"[-0.37732, 0.160521, -0.113348, -0.145477, 0.174772, -0.400908, -0.172981, 1.081, -0.622953, -0.622953, -0.165299, -0.33303, 0.268503, -0.339749, -0.108522, -0.147627, 0.063992, 0.123253, -0.154588, -0.073023, -0.086143, -0.073023, -0.154588, -0.134894, 0.125326, 0.125326, 0.125326, 0.125811, 0.127738, 0.131576, 0.131576, 0.131576, 0.153703, 0.134604, 0.134604, 0.134604, 0.142782, 0.120857, 0.117228, 0.120857, 0.142782, 0.128105]"
N#C[C@]12[N@@H+](Cc3cnccc3)[C@]3(C#N)[C@@H](C[C@H]1CCCC2)CCCC3,"[-0.398805, 0.254707, 0.175129, -0.114769, -0.102203, 0.027856, 0.045646, -0.399088, 0.105768, -0.127892, -0.08106, 0.181548, 0.257298, -0.398185, -0.053258, -0.192074, -0.05011, -0.1495, -0.134348, -0.109619, -0.222796, -0.147686, -0.134011, -0.112348, -0.22347, 0.290488, 0.167405, 0.156012, 0.109217, 0.097991, 0.134286, 0.156825, 0.121911, 0.105483, 0.102812, 0.09336, 0.101463, 0.081372, 0.079229, 0.086026, 0.076387, 0.094016, 0.136941, 0.140465, 0.081098, 0.100016, 0.080452, 0.084365, 0.079305, 0.096046, 0.109726, 0.140575]"
O=C1NCCN1C1CC[NH+](CCC2COc3ccccc3O2)CC1,"[-0.730734, 0.644111, -0.486721, 0.028837, -0.042241, -0.245266, 0.137343, -0.213146, -0.035301, -0.017611, -0.035476, -0.219461, 0.165549, -0.017583, -0.270315, 0.142521, -0.199496, -0.114684, -0.113164, -0.201257, 0.13932, -0.271343, -0.035301, -0.213146, 0.363299, 0.07394, 0.07394, 0.083939, 0.083939, 0.055064, 0.109667, 0.109667, 0.121729, 0.121729, 0.333933, 0.111035, 0.111035, 0.115378, 0.115378, 0.068104, 0.101268, 0.101268, 0.133335, 0.108259, 0.108259, 0.137605, 0.121729, 0.121729, 0.109667, 0.109667]"
COc1cc(C(C(C)[NH3+])[NH+]2CCOCC2)cc(OC)c1OC,"[-0.128374, -0.21626, 0.189583, -0.28633, 0.070379, -0.007717, 0.203499, -0.432194, -0.47717, -0.022081, -0.095456, 0.036945, -0.331501, 0.036945, -0.095456, -0.28633, 0.189583, -0.21626, -0.128374, 0.015614, -0.229457, -0.145326, 0.102862, 0.102862, 0.102862, 0.145236, 0.136325, 0.115053, 0.151426, 0.151426, 0.151426, 0.400136, 0.400136, 0.400136, 0.303847, 0.135781, 0.135781, 0.092676, 0.092676, 0.092676, 0.092676, 0.135781, 0.135781, 0.145236, 0.102862, 0.102862, 0.102862, 0.108117, 0.108117, 0.108117]"
Ic1n(COCCO)c(=O)[nH]c(=O)c1Cl,"[0.06985, 0.12738, -0.186017, 0.152549, -0.316802, 0.012851, 0.102526, -0.628603, 0.681136, -0.637841, -0.453783, 0.581033, -0.621071, -0.121824, -0.057703, 0.092107, 0.102175, 0.066295, 0.068256, 0.072447, 0.044247, 0.43461, 0.416181]"
Cc1nnc(C(NC(=O)C2COc3ccccc32)c2ccccc2)n1C,"[-0.427746, 0.357092, -0.455183, -0.382964, 0.216018, 0.0643, -0.413267, 0.574093, -0.655629, -0.157298, 0.06104, -0.295675, 0.222265, -0.224936, -0.07682, -0.141149, -0.120798, -0.034838, 0.040187, -0.132066, -0.089019, -0.098637, -0.091497, -0.140704, -0.02978, -0.218156, 0.159583, 0.152875, 0.152342, 0.100294, 0.343708, 0.131456, 0.076624, 0.091353, 0.138635, 0.107666, 0.107101, 0.122072, 0.11668, 0.111812, 0.110096, 0.111452, 0.12249, 0.134341, 0.143163, 0.117423]"
Clc1ccc(C[NH2+]CC[C@H]2[C@H](c3nc[nH]c3)C2)cc1,"[-0.146395, 0.155022, -0.157301, -0.121619, 0.052329, -0.061644, -0.184421, -0.000119, -0.173845, -0.017467, -0.087802, 0.159075, -0.595411, 0.137628, -0.221038, -0.130237, -0.269461, -0.118609, -0.160377, 0.136081, 0.133402, 0.12439, 0.123087, 0.351434, 0.356033, 0.103575, 0.106078, 0.093248, 0.099487, 0.07898, 0.094668, 0.11986, 0.375384, 0.139135, 0.117626, 0.117879, 0.131396, 0.139946]"
Cc1c(-c2ccccc2)sc2ncn(Cc3ccno3)c(=O)c12,"[-0.349511, 0.110166, -0.070424, 0.075351, -0.139263, -0.092439, -0.096909, -0.092439, -0.139263, 0.031794, 0.182258, -0.46268, 0.216653, -0.098088, -0.11124, 0.23011, -0.289692, 0.062308, -0.305259, -0.080407, 0.512232, -0.606969, -0.204501, 0.121761, 0.121761, 0.121761, 0.116589, 0.110506, 0.109075, 0.110506, 0.116589, 0.140499, 0.14608, 0.14608, 0.19286, 0.164144]"
O=C(Cn1cnnn1)NC1CCCC1Oc1ccccc1,"[-0.684208, 0.589624, -0.216801, 0.178296, 0.105865, -0.347054, -0.132715, -0.175712, -0.428188, 0.108515, -0.186481, -0.10786, -0.196813, 0.170637, -0.31815, 0.266614, -0.232054, -0.073988, -0.147997, -0.073988, -0.232054, 0.174909, 0.174909, 0.195889, 0.354502, 0.080929, 0.088097, 0.088097, 0.074844, 0.074844, 0.091206, 0.091206, 0.061499, 0.12954, 0.109398, 0.105704, 0.109398, 0.12954]"
S1CCN(c2nc(C3CC3)nc(NC3CC3)c2C)CC1,"[-0.214557, -0.159284, -0.014479, -0.211896, 0.313292, -0.496987, 0.428013, -0.106301, -0.214772, -0.214772, -0.644185, 0.388222, -0.388539, 0.140913, -0.260362, -0.260362, -0.127089, -0.343102, -0.014479, -0.159284, 0.113266, 0.113266, 0.080358, 0.080358, 0.100078, 0.115037, 0.115037, 0.115037, 0.115037, 0.318779, 0.075493, 0.121128, 0.121128, 0.121128, 0.121128, 0.115504, 0.115504, 0.115504, 0.080358, 0.080358, 0.113266, 0.113266]"
CCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)cn1,"[-0.346658, -0.010715, 0.196457, -0.057108, -0.163693, 0.442984, -0.583446, 0.046893, -0.201773, 0.046297, -0.193375, 0.046297, -0.193375, 0.046297, -0.193375, -0.201773, -0.201773, 0.00921, -0.403215, 0.116558, 0.116558, 0.116558, 0.100131, 0.100131, 0.160737, 0.080258, 0.080258, 0.050368, 0.073027, 0.073027, 0.050368, 0.073027, 0.073027, 0.050368, 0.073027, 0.073027, 0.080258, 0.080258, 0.080258, 0.080258, 0.134352]"
[N@@H+]1(Cc2ccc(C)cc2)Cc2c3c(ccc2)CC=C[C@@H]3CC1,"[-0.000582, -0.089067, 0.048991, -0.139007, -0.159122, 0.163096, -0.376659, -0.155961, -0.144325, -0.084539, 0.032126, -0.020613, 0.064882, -0.163433, -0.09897, -0.166063, -0.15847, -0.121359, -0.174749, 0.022253, -0.181127, -0.035302, 0.304517, 0.127539, 0.130734, 0.118716, 0.114152, 0.122025, 0.119627, 0.119951, 0.113366, 0.129376, 0.135812, 0.126288, 0.114975, 0.10821, 0.113516, 0.106614, 0.098711, 0.107098, 0.112888, 0.075589, 0.101183, 0.108069, 0.101743, 0.1273]"
Clc1ccc(C[NH+]2C(Cn3c4ncnc(N)c4nc3)C2)cc1,"[-0.145111, 0.15583, -0.159194, -0.117987, 0.05524, -0.080366, -0.008248, 0.060642, -0.075256, -0.039877, 0.26223, -0.511697, 0.283515, -0.589268, 0.45278, -0.628442, -0.041993, -0.482465, 0.136025, -0.15489, -0.116965, -0.159109, 0.137248, 0.131974, 0.128119, 0.136324, 0.348723, 0.151789, 0.123814, 0.1428, 0.085731, 0.383881, 0.383261, 0.160073, 0.152659, 0.171467, 0.129286, 0.137457]"
Cn1cc(Br)nc(Br)c1=O,"[-0.23276, 0.042169, -0.043457, 0.167236, -0.101349, -0.314329, 0.13251, -0.070828, 0.431143, -0.626371, 0.141962, 0.141962, 0.141962, 0.190152]"
CCN(Cc1cnc2ccccn12)S(=O)(=O)C=Cc1ccccc1,"[-0.354352, 0.035603, -0.299828, -0.064278, 0.057355, -0.032922, -0.592988, 0.304168, -0.201579, -0.062782, -0.161608, -0.001791, -0.015165, 1.195128, -0.671755, -0.637073, -0.34374, -0.011881, 0.07945, -0.135133, -0.092261, -0.088431, -0.09524, -0.130465, 0.108513, 0.108513, 0.108513, 0.082901, 0.082901, 0.111061, 0.111061, 0.141468, 0.148834, 0.1199, 0.137303, 0.144022, 0.200098, 0.13174, 0.123187, 0.112828, 0.112713, 0.112828, 0.123187]"
[O-][N+](=O)c1c(Nc2ccccc2)nc(N[C@H]2CC[C@H](O)CC2)nc1,"[-0.52758, 0.610301, -0.459064, -0.171753, 0.421457, -0.372478, 0.23348, -0.183916, -0.081938, -0.116864, -0.081938, -0.183916, -0.604959, 0.570093, -0.386232, 0.167246, -0.1807, -0.19511, 0.268406, -0.677811, -0.19511, -0.1807, -0.481603, 0.159754, 0.366031, 0.129448, 0.111484, 0.109278, 0.111484, 0.129448, 0.357814, 0.052214, 0.08877, 0.08877, 0.086883, 0.086883, 0.025331, 0.433857, 0.086883, 0.086883, 0.08877, 0.08877, 0.121937]"
Cc1c2ccccc2c(C([NH3+])CO)c2ccccc12,"[-0.376816, 0.081487, 0.004844, -0.134837, -0.10123, -0.082841, -0.156579, 0.030072, -0.083774, 0.113674, -0.46804, 0.06217, -0.614177, 0.030072, -0.156579, -0.082841, -0.10123, -0.134837, 0.004844, 0.126498, 0.126498, 0.126498, 0.112668, 0.110531, 0.110531, 0.113576, 0.103236, 0.394717, 0.394717, 0.394717, 0.083961, 0.083961, 0.437197, 0.113576, 0.110531, 0.110531, 0.112668]"
COc1ccccc1-c1nnc2[nH]c(C)cc(=O)n12,"[-0.122361, -0.275584, 0.230687, -0.215056, -0.06069, -0.111817, -0.100016, -0.099262, 0.293756, -0.344801, -0.446942, 0.453033, -0.34797, 0.397027, -0.42284, -0.449119, 0.586545, -0.603279, -0.213893, 0.102341, 0.102341, 0.102341, 0.144076, 0.115832, 0.114834, 0.121786, 0.401145, 0.155127, 0.155127, 0.155127, 0.182503]"
COCCNc1c(C#N)c2c(c3nncn13)C[NH+](C)CC2,"[-0.134358, -0.291754, 0.02547, -0.023211, -0.323661, 0.33825, -0.215759, 0.336317, -0.524841, 0.100108, -0.11148, 0.273606, -0.389148, -0.302704, 0.096314, -0.068582, -0.050793, 0.038984, -0.247613, -0.027987, -0.195983, 0.093525, 0.093525, 0.093525, 0.068441, 0.068441, 0.114, 0.114, 0.34144, 0.158909, 0.130037, 0.130037, 0.345088, 0.146901, 0.146901, 0.146901, 0.123159, 0.123159, 0.130421, 0.130421]"
COc1ccc(-c2cnc(OCc3ccccc3)c(C#N)n2)cc1OC,"[-0.138165, -0.185675, 0.153124, -0.214291, -0.129537, 0.012646, 0.167886, 0.079613, -0.37706, 0.362191, -0.225039, 0.02171, 0.062993, -0.140121, -0.095211, -0.100962, -0.096701, -0.146154, 0.05234, 0.309662, -0.463488, -0.331306, -0.244633, 0.157486, -0.241974, -0.126192, 0.102917, 0.102917, 0.102917, 0.135836, 0.115523, 0.132121, 0.090126, 0.090126, 0.115561, 0.109185, 0.108508, 0.109185, 0.115561, 0.137623, 0.102917, 0.102917, 0.102917]"
O(c1ccc(C2(O)N3C(=[N+](c4ccc(C)cc4)C2)CCCC3)cc1)C,"[-0.242878, 0.267783, -0.209654, -0.092593, -0.078084, 0.40003, -0.62512, -0.153756, 0.364048, -0.112465, 0.14692, -0.171694, -0.143922, 0.16308, -0.377246, -0.144553, -0.163935, -0.154396, -0.241802, -0.106859, -0.155689, -0.008064, -0.089425, -0.233434, -0.131579, 0.134396, 0.11828, 0.455092, 0.139585, 0.121508, 0.120865, 0.121998, 0.12317, 0.1163, 0.139626, 0.145007, 0.127174, 0.150634, 0.145151, 0.096675, 0.086866, 0.103047, 0.092533, 0.094001, 0.080831, 0.124292, 0.13381, 0.115387, 0.104719, 0.104339]"
CC(O)C(NC(=O)c1ccccc1)c1ccccc1,"[-0.416264, 0.25914, -0.635367, 0.051289, -0.417927, 0.576109, -0.678794, -0.048081, -0.121807, -0.091239, -0.097652, -0.091239, -0.121807, 0.04491, -0.145195, -0.091887, -0.107259, -0.091887, -0.145195, 0.125234, 0.125234, 0.125234, 0.054275, 0.411602, 0.075113, 0.328502, 0.12018, 0.112576, 0.110391, 0.112576, 0.12018, 0.113741, 0.107036, 0.107499, 0.107036, 0.113741]"
COCCC1(C(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)CC1,"[-0.134395, -0.317138, 0.071214, -0.204389, 0.029981, 0.492635, -0.685917, -0.154045, -0.023562, -0.20843, 0.105008, -0.047239, -0.130326, -0.268848, 0.557993, -0.714324, -0.190651, 0.088232, -0.250068, -0.250068, -0.040324, -0.245204, -0.245204, 0.093367, 0.093367, 0.093367, 0.056152, 0.056152, 0.09755, 0.09755, 0.083221, 0.083221, 0.10148, 0.10148, 0.068708, 0.083482, 0.088532, 0.088532, 0.122402, 0.122402, 0.076733, 0.124775, 0.124775, 0.124775, 0.124775, 0.081791, 0.081791, 0.123672, 0.123672, 0.123672, 0.123672]"
[S+]1(O)c2c3c(sc2C(=O)NCC1)ccc(OC)c3,"[0.7134, -0.530512, -0.150326, 0.069915, -0.013565, 0.155576, -0.086956, 0.55866, -0.672514, -0.388899, 0.035553, -0.307334, -0.090627, -0.206704, 0.276587, -0.236514, -0.132975, -0.271452, 0.498496, 0.389811, 0.08867, 0.141796, 0.20368, 0.191278, 0.143833, 0.147792, 0.105445, 0.116087, 0.105155, 0.146644]"
Cc1nnc2sc(C3CCC[NH2+]C3)nn2c1=O,"[-0.394061, 0.166691, -0.213323, -0.330091, 0.238291, 0.101573, 0.188271, -0.047013, -0.152563, -0.152347, -0.00412, -0.197909, -0.04345, -0.260152, 0.029915, 0.445376, -0.554273, 0.14206, 0.148053, 0.147678, 0.133409, 0.08535, 0.098548, 0.092984, 0.105962, 0.101667, 0.107644, 0.385866, 0.381987, 0.116988, 0.130989]"
Brc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(Cl)cc1,"[0.00311, 0.275558, -0.495263, 0.119663, 0.597037, -0.440763, -0.438519, -0.060436, 0.041959, -0.112696, 0.200529, -0.615327, 0.014479, -0.111924, -0.160061, 0.152117, -0.153514, -0.160061, -0.111924, 0.196359, 0.129357, 0.129357, 0.047905, 0.438129, 0.118079, 0.139386, 0.139386, 0.118079]"
Cc1c(CO)nn(-c2ccccc2)c1-c1ccccc1,"[-0.341901, -0.035465, 0.087851, 0.081926, -0.615235, -0.449198, 0.111675, 0.143951, -0.165306, -0.07935, -0.106058, -0.078577, -0.167983, 0.034093, 0.046749, -0.130452, -0.090491, -0.096112, -0.094042, -0.130252, 0.121129, 0.121707, 0.124879, 0.086059, 0.065956, 0.417122, 0.118592, 0.11437, 0.107907, 0.114273, 0.121484, 0.113744, 0.109241, 0.109008, 0.110605, 0.118099]"
O=C(NC[C@H]1[N@H+](CC)CCC1)c1c(OC)c(O)cc(CCC)c1C,"[-0.65258, 0.578556, -0.398903, -0.025068, 0.093124, -0.003899, 0.005848, -0.370897, -0.040442, -0.13476, -0.178172, -0.227777, 0.11604, -0.189578, -0.11495, 0.20846, -0.529447, -0.290889, 0.046827, -0.162518, -0.071321, -0.328387, 0.073253, -0.36916, 0.346629, 0.099574, 0.10754, 0.095677, 0.330021, 0.101569, 0.088953, 0.134547, 0.12395, 0.108239, 0.110629, 0.105975, 0.088188, 0.087374, 0.09245, 0.107083, 0.096378, 0.097924, 0.092014, 0.465119, 0.143072, 0.081757, 0.079629, 0.064596, 0.066446, 0.097898, 0.099662, 0.099345, 0.11807, 0.116361, 0.119972]"
CCN(CC)C(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1,"[-0.358364, 0.02212, -0.136048, 0.02212, -0.358364, 0.381818, -0.588954, 0.330775, -0.570661, -0.118808, -0.08962, -0.127095, -0.073117, -0.197858, 0.227664, -0.459329, 0.678132, -0.708623, -0.333928, 0.182117, -0.165152, -0.084166, -0.100272, -0.084166, -0.165152, 0.112063, 0.112063, 0.112063, 0.079081, 0.079081, 0.079081, 0.079081, 0.112063, 0.112063, 0.112063, 0.426234, 0.114443, 0.112269, 0.112007, 0.138621, 0.394409, 0.126451, 0.112007, 0.111334, 0.112007, 0.126451]"
CCn1c(=O)cc(Cl)n(CC(=O)NC2CCCCC2C)c1=O,"[-0.356002, 0.044636, -0.223341, 0.584877, -0.632686, -0.427984, 0.297169, -0.021361, -0.160838, -0.174574, 0.560608, -0.696708, -0.429842, 0.135734, -0.185154, -0.114256, -0.119952, -0.156616, 0.032982, -0.364038, 0.613347, -0.610204, 0.118172, 0.118172, 0.118172, 0.089131, 0.089131, 0.201857, 0.153495, 0.153495, 0.348428, 0.069729, 0.081501, 0.081501, 0.066999, 0.066999, 0.064023, 0.064023, 0.071282, 0.071282, 0.057128, 0.106561, 0.106561, 0.106561]"
O=C(Nc1ccccc1F)c1onc2c1CCCC2,"[-0.637316, 0.543052, -0.37872, 0.111793, -0.164628, -0.101526, -0.081545, -0.226472, 0.207963, -0.1472, 0.02269, -0.05452, -0.321154, 0.203296, -0.019124, -0.147202, -0.122409, -0.119521, -0.180582, 0.363861, 0.123324, 0.113062, 0.117291, 0.151059, 0.09805, 0.09805, 0.080861, 0.080861, 0.08226, 0.08226, 0.111094, 0.111094]"
BrC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CBr,"[-0.1963, -0.149798, 0.198107, -0.626163, 0.13787, -0.58001, 0.13787, -0.58001, 0.198107, -0.626163, -0.149798, -0.1963, 0.129147, 0.129147, 0.05605, 0.436522, 0.051671, 0.413758, 0.051671, 0.413758, 0.05605, 0.436522, 0.129147, 0.129147]"
O=C1c2c(cc(O)cc2)OC[C@]1(O)c1c(OC)cc(OC)cc1,"[-0.544471, 0.393924, -0.213304, 0.300499, -0.387188, 0.39592, -0.535202, -0.257638, -0.030673, -0.253932, -0.019551, 0.206719, -0.61057, -0.147582, 0.256436, -0.188042, -0.132012, -0.374223, 0.298866, -0.24111, -0.129454, -0.276907, -0.075839, 0.180059, 0.46983, 0.138335, 0.111439, 0.096685, 0.096685, 0.433914, 0.108045, 0.108045, 0.108045, 0.144965, 0.107048, 0.107048, 0.107048, 0.126869, 0.121275]"
COc1ccnc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1,"[-0.133903, -0.219742, 0.337521, -0.329309, 0.1535, -0.537366, 0.455652, -0.563368, 1.218706, -0.642513, -0.642513, -0.138098, -0.055267, 0.035283, -0.120268, -0.111662, -0.063545, -0.162618, 0.090468, -0.160245, -0.139644, -0.390077, 0.111006, 0.111006, 0.111006, 0.143524, 0.095147, 0.370906, 0.139421, 0.121991, 0.114677, 0.109952, 0.120224, 0.102472, 0.102472, 0.107236, 0.107236, 0.150732]"
COc1cc(N)c2ccnc(NCC(C)O)c2c1OC,"[-0.130514, -0.209228, 0.17234, -0.351296, 0.275253, -0.687358, -0.011449, -0.2381, 0.060214, -0.527933, 0.384923, -0.394354, -0.058514, 0.289162, -0.398008, -0.657568, -0.131102, 0.058355, -0.242006, -0.133807, 0.108179, 0.108179, 0.108179, 0.150978, 0.354824, 0.354824, 0.131093, 0.084286, 0.257553, 0.069803, 0.069803, 0.034768, 0.119148, 0.119148, 0.119148, 0.439561, 0.100506, 0.100506, 0.100506]"
CC(C)(C)c1noc(-c2ccc(=O)n(CC#N)n2)n1,"[-0.382115, 0.208203, -0.382115, -0.382115, 0.320873, -0.309802, -0.082764, 0.346436, 0.094252, -0.053894, -0.194276, 0.48699, -0.61692, 0.08639, -0.121124, 0.349994, -0.487235, -0.209092, -0.466333, 0.118075, 0.118075, 0.118075, 0.118075, 0.118075, 0.118075, 0.118075, 0.118075, 0.118075, 0.16241, 0.184058, 0.192754, 0.192754]"
CC1C2C(C)N(CO)C(=O)N(C)C2N(CO)C(=O)N1C,"[-0.388748, 0.154028, -0.166037, 0.166229, -0.397674, -0.278811, 0.23405, -0.643286, 0.611754, -0.703375, -0.251086, -0.209562, 0.182446, -0.307324, 0.221869, -0.621018, 0.596522, -0.703375, -0.177787, -0.206374, 0.127423, 0.127423, 0.127423, 0.06242, 0.099987, 0.064238, 0.125311, 0.125311, 0.125311, 0.069851, 0.069851, 0.436807, 0.114313, 0.114313, 0.114313, 0.061077, 0.074233, 0.074233, 0.437214, 0.112168, 0.112168, 0.112168]"
O=C(c1cc(OC)c(OC)cc1)/C(c1ccc(OC)cc1)=C\NC,"[-0.649613, 0.404606, -0.024845, -0.222301, 0.14636, -0.281697, -0.126509, 0.160744, -0.20775, -0.132944, -0.217378, -0.101121, -0.242834, 0.05729, -0.116134, -0.222396, 0.253673, -0.262305, -0.129015, -0.238788, -0.125326, 0.113823, -0.193899, -0.186863, 0.137933, 0.096463, 0.108544, 0.091296, 0.105309, 0.115191, 0.104735, 0.133152, 0.112877, 0.108236, 0.127063, 0.100385, 0.101471, 0.112835, 0.126001, 0.109881, 0.116351, 0.30955, 0.116151, 0.098544, 0.113252]"
O=C([O-])c1ccc2onc(Cn3nnc4ccccc34)c2c1,"[-0.821746, 0.693468, -0.825593, -0.0751, -0.061423, -0.188268, 0.214147, -0.086936, -0.271265, 0.174138, -0.103546, 0.107183, -0.146715, -0.343617, 0.12694, -0.138348, -0.100663, -0.073554, -0.169981, 0.0698, -0.089482, -0.092359, 0.117753, 0.151984, 0.153359, 0.153359, 0.134723, 0.11405, 0.119297, 0.131306, 0.127089]"
CNC(=O)N=c1sc(S(N)(=O)=O)nn1C,"[-0.155514, -0.386552, 0.714932, -0.720405, -0.571743, 0.281395, 0.068799, -0.07288, 1.267627, -0.80092, -0.63517, -0.63517, -0.219322, 0.150598, -0.247686, 0.104486, 0.104486, 0.104486, 0.376232, 0.424148, 0.424148, 0.141343, 0.141343, 0.141343]"
Cn1ccnc1C(NC(=O)COc1ccccc1F)c1ccccc1,"[-0.22703, 0.056421, -0.141151, -0.055138, -0.537618, 0.219115, 0.061422, -0.418007, 0.582593, -0.652412, -0.082215, -0.240442, 0.145986, -0.22094, -0.094951, -0.104447, -0.22076, 0.18559, -0.14777, 0.044924, -0.139528, -0.08987, -0.099828, -0.08987, -0.139528, 0.124527, 0.124527, 0.124527, 0.148777, 0.125279, 0.093792, 0.342127, 0.128974, 0.128974, 0.14001, 0.112619, 0.112221, 0.148151, 0.11421, 0.108363, 0.105801, 0.108363, 0.11421]"
S1(=O)(=O)N[C@@H](C)COc2c1c(N1[C@H](CO)CCC1)ccc2,"[1.217273, -0.668803, -0.689476, -0.570457, 0.192996, -0.381005, -0.002858, -0.310255, 0.276536, -0.378022, 0.239937, -0.096577, 0.076182, 0.074985, -0.619877, -0.174733, -0.139419, -0.034532, -0.243592, -0.025922, -0.27556, 0.370479, 0.063073, 0.119982, 0.127192, 0.1259, 0.089886, 0.088299, 0.074516, 0.072512, 0.049786, 0.433781, 0.090438, 0.089918, 0.09473, 0.080105, 0.082614, 0.07855, 0.137109, 0.119759, 0.144545]"
CCCCCc1nnc(NC(=O)c2n[nH]c(=O)[nH]2)s1,"[-0.3259, -0.077374, -0.126081, -0.112313, -0.193309, 0.213874, -0.297992, -0.348267, 0.329916, -0.387278, 0.535394, -0.558853, 0.159447, -0.260408, -0.2422, 0.675053, -0.715471, -0.413721, 0.012188, 0.096244, 0.096244, 0.096244, 0.065494, 0.065494, 0.071311, 0.071311, 0.072659, 0.072659, 0.116189, 0.116189, 0.374071, 0.398479, 0.420705]"
Cc1c(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)cnn1C,"[-0.393873, 0.186796, -0.172459, 0.299365, -0.192683, -0.061388, 0.764822, -0.243782, -0.243782, -0.243782, -0.141297, 0.203258, -0.073174, -0.217745, -0.217745, -0.289795, -0.104944, 0.362132, -0.421878, -0.020373, -0.425018, 0.183844, -0.252873, 0.138121, 0.138121, 0.138121, 0.156831, 0.115801, 0.119951, 0.119951, 0.119951, 0.119951, 0.150057, 0.133172, 0.133172, 0.133172]"
[s+]1(O)[nH]c(=O)c2c1cc([N+]([O-])=O)cc2[N+]([O-])=O,"[0.854488, -0.508015, -0.51296, 0.578598, -0.460738, -0.07664, -0.035961, -0.074138, 0.113921, 0.580701, -0.368568, -0.369399, -0.115343, 0.099761, 0.579288, -0.345954, -0.346905, 0.529446, 0.458647, 0.20091, 0.218862]"
C=CC(C)(C)c1cc2cc(C[C@H](O)C(C)(C)O)c(OC)cc2oc1=O,"[-0.34825, -0.076972, 0.217672, -0.382977, -0.382291, -0.13965, -0.060007, -0.050848, -0.150362, -0.011914, -0.233477, 0.174832, -0.618748, 0.389298, -0.424816, -0.441141, -0.685172, 0.246922, -0.178883, -0.136018, -0.353928, 0.279014, -0.263239, 0.585808, -0.632659, 0.140518, 0.135647, 0.093982, 0.112001, 0.115166, 0.117221, 0.115061, 0.117237, 0.119808, 0.142058, 0.136277, 0.10546, 0.100851, 0.037598, 0.408042, 0.111564, 0.126425, 0.122379, 0.125847, 0.128786, 0.121252, 0.442709, 0.109371, 0.109463, 0.115914, 0.167167]"
Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(F)(F)F)c2)c1=O,"[-0.233837, -0.085548, 0.060171, 0.736235, -0.226398, -0.23475, -0.231369, -0.341482, 0.580239, -0.582094, -0.243154, 0.190131, -0.14297, -0.06792, -0.084718, -0.126581, 0.766881, -0.26086, -0.247499, -0.258985, -0.152533, 0.61789, -0.6037, 0.139038, 0.139038, 0.139038, 0.202946, 0.145367, 0.127625, 0.131284, 0.148514]"
CC(C)Oc1nnc(SCc2ccn(C(C)C)n2)s1,"[-0.409205, 0.309074, -0.409205, -0.240289, 0.336365, -0.401363, -0.265756, 0.109797, -0.030051, -0.185162, 0.204683, -0.284252, -0.066794, 0.166493, 0.184837, -0.390877, -0.390877, -0.468055, 0.021128, 0.127896, 0.127896, 0.127896, 0.062116, 0.127896, 0.127896, 0.127896, 0.135331, 0.135331, 0.159656, 0.147487, 0.070541, 0.121946, 0.121946, 0.121946, 0.121946, 0.121946, 0.121946]"
Fc1ccccc1-c1nnc(C2CCC[NH2+]2)s1,"[-0.157, 0.278498, -0.22896, -0.045246, -0.113896, -0.088605, -0.096199, 0.158271, -0.272847, -0.245192, 0.118284, 0.11529, -0.178294, -0.138632, 0.011646, -0.225753, 0.080482, 0.158768, 0.12267, 0.121082, 0.128984, 0.150487, 0.105449, 0.105449, 0.09483, 0.09483, 0.105598, 0.105598, 0.367204, 0.367204]"
s1c(C2=[N+]([O-])C3(N(O)C2(C)C)C(=O)CCCC3)ccc1,"[0.058494, -0.025087, 0.033213, 0.255203, -0.546032, 0.098086, -0.107953, -0.453831, 0.239757, -0.410557, -0.401077, 0.486357, -0.525332, -0.258258, -0.102022, -0.124771, -0.195271, -0.137744, -0.119838, -0.166983, 0.427388, 0.119065, 0.121413, 0.131905, 0.12171, 0.133837, 0.123242, 0.127488, 0.110769, 0.084715, 0.078482, 0.074121, 0.085547, 0.106891, 0.106025, 0.143261, 0.137513, 0.170274]"
Cc1noc(N)c1-c1ccccc1Br,"[-0.376478, 0.27259, -0.4725, -0.137985, 0.430815, -0.666529, -0.294712, 0.076855, -0.124548, -0.099394, -0.077507, -0.147332, 0.067348, -0.132017, 0.13795, 0.13795, 0.13795, 0.39308, 0.39308, 0.121847, 0.111623, 0.118504, 0.129408]"
s1c(C(SC(C(=O)NCC([O-])=O)C)=O)ccc1,"[0.111862, -0.130688, 0.401574, -0.154046, -0.04051, 0.567301, -0.67021, -0.366295, -0.126735, 0.722178, -0.837853, -0.788506, -0.348325, -0.498303, -0.083344, -0.115188, -0.141688, 0.122819, 0.317186, 0.108159, 0.10858, 0.128033, 0.122453, 0.124859, 0.144082, 0.14341, 0.179196]"
CC1(C(=O)C(C#N)c2ccccn2)Cc2ccccc2C(=O)O1,"[-0.438358, 0.250194, 0.431799, -0.416465, -0.203505, 0.349167, -0.479696, 0.245765, -0.181577, -0.023645, -0.1406, 0.10847, -0.42467, -0.276254, 0.134833, -0.148813, -0.049358, -0.102469, -0.066889, -0.145614, 0.630651, -0.626893, -0.336955, 0.150488, 0.150488, 0.150488, 0.186038, 0.147344, 0.12757, 0.132019, 0.096135, 0.13772, 0.13772, 0.133356, 0.1177, 0.122045, 0.121772]"
COc1ccc(F)c(-c2nc(C(=O)[O-])cs2)c1F,"[-0.131084, -0.220851, 0.132114, -0.166021, -0.222528, 0.270887, -0.151128, -0.195128, 0.195232, -0.418335, 0.068966, 0.683934, -0.812141, -0.814495, -0.203712, 0.103114, 0.178788, -0.127812, 0.110663, 0.110663, 0.110663, 0.145623, 0.162454, 0.190133]"
O=C1C2=C[C@@]3(C)OO[C@@]2(O[C@@H]3c2ccc(OC)cc2)CCC1,"[-0.588373, 0.529755, -0.162163, -0.09732, 0.251838, -0.40881, -0.181143, -0.218836, 0.403429, -0.385729, 0.091665, 0.00268, -0.107426, -0.23999, 0.261772, -0.252873, -0.12649, -0.216946, -0.105964, -0.236475, -0.097457, -0.270439, 0.159854, 0.152965, 0.142776, 0.136019, 0.080904, 0.1173, 0.12987, 0.111705, 0.102187, 0.101464, 0.129905, 0.101422, 0.123414, 0.123136, 0.096585, 0.083762, 0.122851, 0.139174]"
Cc1ccc2c(n1)OCCN2Cc1csc(C2CCCO2)n1,"[-0.397398, 0.319659, -0.219666, -0.119512, 0.031018, 0.334127, -0.560826, -0.311429, 0.04933, -0.084137, -0.140957, -0.077915, 0.207457, -0.278702, 0.076493, 0.143268, 0.164264, -0.177585, -0.149137, 0.081324, -0.364284, -0.469851, 0.126617, 0.122174, 0.126779, 0.133385, 0.122054, 0.099102, 0.085703, 0.083132, 0.110137, 0.112903, 0.084327, 0.180031, 0.076139, 0.096657, 0.09962, 0.092455, 0.082497, 0.061158, 0.049591]"
FC(F)(Cl)Oc1cccnc1Br,"[-0.214697, 0.775772, -0.214697, -0.18091, -0.343228, 0.173678, -0.117692, -0.118208, 0.116522, -0.380145, 0.164375, -0.090486, 0.175603, 0.142919, 0.111194]"
COC(=O)c1ccn(C2CC(=O)C3OCC2O3)n1,"[-0.127049, -0.232792, 0.592383, -0.617937, 0.014574, -0.219717, -0.064866, 0.173344, 0.066537, -0.314924, 0.429395, -0.492783, 0.221025, -0.385863, -0.004563, 0.080424, -0.304836, -0.360896, 0.114971, 0.114971, 0.114971, 0.164155, 0.174809, 0.115898, 0.149503, 0.149503, 0.116505, 0.12001, 0.12001, 0.09324]"
O=C(N1CCC(c2cccs2)CC1)C1(c2cccs2)CC1,"[-0.670744, 0.48813, -0.148321, -0.024649, -0.187044, 0.012885, 0.00777, -0.197901, -0.118938, -0.210237, 0.034126, -0.187044, -0.024649, -0.002114, -0.009665, -0.170725, -0.122805, -0.196073, 0.04506, -0.224106, -0.224106, 0.083895, 0.083895, 0.091321, 0.091321, 0.077758, 0.132754, 0.124397, 0.159389, 0.091321, 0.091321, 0.083895, 0.083895, 0.138019, 0.130917, 0.161807, 0.12631, 0.12631, 0.12631, 0.12631]"
O=C(COC(=O)C1(O)CCCC1)N1CCOC2CCCCC12,"[-0.647645, 0.519648, -0.084009, -0.232863, 0.54343, -0.587296, 0.247817, -0.648546, -0.201654, -0.111989, -0.111989, -0.201654, -0.194698, -0.067957, 0.053363, -0.364569, 0.175399, -0.185985, -0.121937, -0.115647, -0.177816, 0.067952, 0.131111, 0.131111, 0.436856, 0.09693, 0.09693, 0.07178, 0.07178, 0.07178, 0.07178, 0.09693, 0.09693, 0.099377, 0.099377, 0.073167, 0.073167, 0.035447, 0.083093, 0.083093, 0.074113, 0.074113, 0.071325, 0.071325, 0.080993, 0.080993, 0.07514]"
O=C1C(=O)C(C(C)C)=CC2=C1[C@]13C(=O)O[C@H]2C[C@H]1C(C)(C)CCC3,"[-0.434801, 0.368161, 0.354248, -0.437434, -0.018393, 0.096346, -0.362289, -0.362289, -0.112157, 0.073303, -0.127402, -0.019473, 0.596449, -0.579538, -0.32441, 0.16957, -0.235581, -0.046882, 0.202247, -0.388033, -0.388033, -0.186973, -0.118515, -0.165537, 0.061204, 0.11074, 0.11074, 0.11074, 0.11074, 0.11074, 0.11074, 0.14529, 0.1108, 0.116866, 0.116866, 0.077595, 0.11178, 0.11178, 0.11178, 0.11178, 0.11178, 0.11178, 0.078782, 0.078782, 0.072229, 0.072229, 0.090825, 0.090825]"
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,"[-0.574621, 0.596707, -0.323755, 0.195395, -0.078799, -0.062185, 0.396118, -0.404381, 0.147089, -0.184216, 0.440401, -0.492749, 0.05681, -0.362811, 0.034342, -0.22525, -0.020678, -0.044508, 0.204874, -0.385988, -0.387953, -0.190344, -0.118761, -0.167174, -0.238402, 0.095556, 0.080397, 0.11331, 0.111208, 0.117664, 0.096447, 0.100609, 0.078148, 0.112265, 0.112639, 0.108899, 0.114391, 0.114354, 0.108309, 0.087996, 0.072727, 0.075996, 0.07038, 0.091388, 0.091605, 0.11953, 0.117025]"
[S+](O)(Cc1n2c(nc1C)c(OCc1ccccc1)ccc2)C,"[0.753749, -0.532615, -0.3266, 0.005549, 0.023524, 0.206191, -0.595805, 0.224821, -0.388194, 0.167435, -0.238107, 0.025135, 0.063713, -0.154185, -0.092853, -0.108752, -0.092836, -0.144904, -0.223608, -0.130449, -0.041109, -0.505335, 0.499722, 0.207869, 0.209938, 0.136262, 0.1368, 0.136334, 0.090879, 0.08777, 0.11479, 0.106075, 0.107741, 0.108356, 0.110248, 0.143768, 0.138849, 0.140174, 0.219339, 0.199673, 0.210645]"
Nc1cc(=O)n(C2CC2)c2c1S(=O)(=O)CCC2,"[-0.615876, 0.392682, -0.469305, 0.519274, -0.697884, -0.120883, 0.085114, -0.241535, -0.241535, 0.26389, -0.380037, 1.185539, -0.694546, -0.694546, -0.321401, -0.092097, -0.229055, 0.370503, 0.370503, 0.175202, 0.089815, 0.128345, 0.128345, 0.128345, 0.128345, 0.180593, 0.180593, 0.106223, 0.106223, 0.129584, 0.129584]"
CCc1nn(C)cc1NC(C)c1ncc(-c2ccccc2)o1,"[-0.31138, -0.120808, 0.111347, -0.517017, 0.244911, -0.248994, -0.204077, 0.069105, -0.440024, 0.117047, -0.377127, 0.36258, -0.506359, -0.084233, 0.14993, 0.026092, -0.132515, -0.091817, -0.101422, -0.091817, -0.132515, -0.208125, 0.098926, 0.098926, 0.098926, 0.08192, 0.08192, 0.12405, 0.12405, 0.12405, 0.163525, 0.306056, 0.087963, 0.12688, 0.12688, 0.12688, 0.155273, 0.115842, 0.111406, 0.106498, 0.111406, 0.115842]"
Clc1n(Cc2ccccc2)c2c(cc(OC)cc2)c1CC(=O)NN,"[-0.051077, 0.110742, -0.092486, -0.060872, 0.076861, -0.148874, -0.093683, -0.107746, -0.093683, -0.148874, 0.093626, 3.3e-05, -0.272132, 0.246385, -0.264779, -0.126665, -0.240168, -0.154205, -0.086371, -0.268638, 0.569998, -0.69846, -0.255269, -0.57353, 0.100985, 0.100985, 0.103685, 0.10846, 0.106848, 0.10846, 0.103685, 0.13228, 0.104036, 0.104036, 0.104036, 0.127745, 0.1269, 0.134179, 0.134179, 0.324762, 0.307303, 0.307303]"
CCn1c(C2CCCN2C(=O)C(O)c2ccccc2)nc2ccccc12,"[-0.3546, 0.021709, -0.073051, 0.269179, 0.05832, -0.156764, -0.135219, -0.017598, -0.151047, 0.454261, -0.615849, 0.098531, -0.583796, 0.02724, -0.142467, -0.096811, -0.101689, -0.096811, -0.142467, -0.56571, 0.144142, -0.168549, -0.120103, -0.110212, -0.178232, 0.080235, 0.11616, 0.11616, 0.11616, 0.086565, 0.086565, 0.084567, 0.095914, 0.095914, 0.08272, 0.08272, 0.075392, 0.075392, 0.091593, 0.427896, 0.11733, 0.109602, 0.107456, 0.109602, 0.11733, 0.122043, 0.107853, 0.109495, 0.122932]"
O=C(NC1CC1)N1CCC2C(CC(Cn3cncn3)[NH+]2CC2CC2)C1,"[-0.730186, 0.641538, -0.481306, 0.156178, -0.265298, -0.265298, -0.2403, -0.015414, -0.20826, 0.091787, -0.031577, -0.226988, 0.123993, -0.142099, 0.169969, 0.102844, -0.521925, 0.173986, -0.398806, -0.066555, -0.061669, -0.037498, -0.2343, -0.2343, -0.043309, 0.332562, 0.07257, 0.121428, 0.121428, 0.121428, 0.121428, 0.095256, 0.095256, 0.106857, 0.106857, 0.11519, 0.087445, 0.108253, 0.108253, 0.101823, 0.137146, 0.137146, 0.183692, 0.144348, 0.317664, 0.130319, 0.130319, 0.095046, 0.118959, 0.118959, 0.118959, 0.118959, 0.088623, 0.088623]"
COc1ccc(C(C#N)[NH+](C)C(C)C(O)c2ccccc2)cc1,"[-0.131218, -0.231413, 0.277005, -0.218697, -0.102956, -0.014674, 0.021515, 0.295437, -0.43212, -0.026905, -0.240211, 0.100891, -0.389666, 0.166485, -0.56857, 0.025872, -0.145104, -0.094144, -0.107948, -0.094144, -0.145104, -0.102956, -0.218697, 0.108863, 0.108863, 0.108863, 0.139214, 0.139657, 0.175557, 0.319134, 0.148547, 0.148547, 0.148547, 0.081533, 0.137214, 0.137214, 0.137214, 0.073886, 0.434482, 0.114624, 0.107648, 0.106573, 0.107648, 0.114624, 0.139657, 0.139214]"
CC(Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C1CCCO1,"[-0.38591, 0.13145, -0.397286, 0.287475, -0.206092, -0.049331, -0.196512, 1.264276, -0.845408, -0.670383, -0.670383, -0.088881, 0.763256, -0.249542, -0.249542, -0.249542, -0.20882, 0.1647, -0.182734, -0.145357, 0.078046, -0.382937, 0.118197, 0.118197, 0.118197, 0.06265, 0.326855, 0.143399, 0.133984, 0.406996, 0.406996, 0.158955, 0.039758, 0.092847, 0.092847, 0.083133, 0.083133, 0.051656, 0.051656]"
[NH3+]CC(c1ccccn1)[NH+]1CCc2sccc2C1,"[-0.419356, -0.030078, 0.005408, 0.174925, -0.171107, -0.020617, -0.127511, 0.109668, -0.414143, -0.033069, -0.022019, -0.161757, -0.027665, 0.050103, -0.193544, -0.164454, 0.009661, -0.077976, 0.391376, 0.407044, 0.398878, 0.134611, 0.139503, 0.130683, 0.151362, 0.126114, 0.129014, 0.097741, 0.344817, 0.117827, 0.121718, 0.110087, 0.124298, 0.164599, 0.141127, 0.150283, 0.132449]"
COc1ccc(Cc2c(Cl)nc3n(c2=O)CCS3)cc1,"[-0.127584, -0.25846, 0.253277, -0.230716, -0.124874, 0.075681, -0.163829, -0.163408, 0.287665, -0.072799, -0.512248, 0.327087, -0.131814, 0.507211, -0.606774, -0.001519, -0.153267, -0.0228, -0.124874, -0.230716, 0.104892, 0.104892, 0.104892, 0.130002, 0.105401, 0.100411, 0.100411, 0.109676, 0.109676, 0.134553, 0.134553, 0.105401, 0.130002]"
CCOc1ncnc2c1sc1nc3c(cc21)COC(C)(C)C3,"[-0.362368, 0.120573, -0.232067, 0.43805, -0.49793, 0.284438, -0.471748, 0.237199, -0.188967, 0.043107, 0.175939, -0.442138, 0.267071, -0.027356, -0.075089, -0.058247, 0.039811, -0.375186, 0.39105, -0.426432, -0.434066, -0.307823, 0.118469, 0.119237, 0.119125, 0.069618, 0.069713, 0.098136, 0.135823, 0.093584, 0.072381, 0.120966, 0.129226, 0.122936, 0.119708, 0.127274, 0.136304, 0.125454, 0.124224]"
O=C(OC)C1=CC(CO)=COc2c1c(=O)c1c(o2)cccc1O,"[-0.622093, 0.599788, -0.239789, -0.124328, -0.04907, -0.111773, -0.009582, 0.103273, -0.611703, 0.034897, -0.232168, 0.436992, -0.276464, 0.454504, -0.554828, -0.262644, 0.276363, -0.202172, -0.256264, -0.007771, -0.280447, 0.370064, -0.51573, 0.115859, 0.115859, 0.115859, 0.137492, 0.072627, 0.072627, 0.442429, 0.116101, 0.151978, 0.120073, 0.154622, 0.465422]"
COc1cc(OC)c(OC)c2c1CC[NH2+]C2C#CC(=O)[O-],"[-0.129945, -0.21725, 0.225613, -0.363592, 0.178249, -0.18481, -0.132604, 0.068701, -0.225659, -0.128282, -0.082333, -0.071682, -0.175209, 0.007638, -0.200964, 0.155044, -0.06016, -0.240456, 0.78284, -0.803715, -0.803369, 0.107656, 0.107656, 0.107656, 0.144009, 0.109249, 0.109249, 0.109249, 0.096043, 0.096043, 0.096043, 0.104357, 0.104357, 0.112478, 0.112478, 0.369801, 0.369801, 0.145815]"
S=C(NCc1ccccc1)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.620079, 0.31738, -0.246653, -0.022285, 0.0676, -0.144748, -0.092965, -0.100928, -0.092965, -0.144748, -0.064157, 0.330427, -0.522149, -0.05418, 0.076573, -0.276984, 0.217476, -0.559981, 0.22601, -0.552033, -0.232568, -0.141506, 0.33925, 0.090032, 0.090032, 0.118058, 0.107869, 0.106746, 0.107869, 0.118058, 0.16332, 0.159283, 0.482511, 0.482544, 0.149638, 0.118253]"
O=C(OC(C)C)[C@H](O)Cn1c2ncnc(N)c2nc1,"[-0.594193, 0.582915, -0.300598, 0.307042, -0.403621, -0.411717, 0.09986, -0.603527, -0.073943, -0.039689, 0.271683, -0.555288, 0.29058, -0.586627, 0.452851, -0.629319, -0.043431, -0.480455, 0.136122, 0.04724, 0.122049, 0.127578, 0.123559, 0.118925, 0.131721, 0.126216, 0.104837, 0.436783, 0.112228, 0.116336, 0.086522, 0.389492, 0.380765, 0.157106]"
Cc1cnc(CNC(=O)[C@@]23CCO[C@@H]2CC[NH2+]C3)cn1,"[-0.410249, 0.289063, 0.00576, -0.323842, 0.173352, -0.034921, -0.395983, 0.539263, -0.633161, -0.051664, -0.209505, 0.074128, -0.349497, 0.162309, -0.226676, 0.006975, -0.169811, -0.041482, 0.01755, -0.399004, 0.136193, 0.136193, 0.136193, 0.116871, 0.109422, 0.109422, 0.311843, 0.105535, 0.105535, 0.067963, 0.067963, 0.059008, 0.116486, 0.116486, 0.108788, 0.108788, 0.356473, 0.356473, 0.11816, 0.11816, 0.115436]"
CCn1cc(C(=O)NCCCC(N)=O)c2ccccc12,"[-0.355971, 0.016333, -0.002367, -0.051116, -0.221814, 0.560947, -0.698143, -0.413114, 0.03975, -0.12922, -0.272492, 0.673677, -0.727823, -0.733158, 0.002375, -0.134757, -0.127546, -0.112909, -0.186876, 0.099184, 0.11166, 0.114253, 0.11854, 0.095154, 0.086033, 0.158079, 0.32816, 0.068416, 0.059599, 0.081478, 0.084621, 0.124472, 0.122605, 0.394624, 0.392164, 0.101894, 0.10505, 0.107817, 0.120422]"
CC(=O)N1CCC(c2ccccc2)C2C1CCCC[NH+]2C,"[-0.483177, 0.597335, -0.711809, -0.174987, -0.02732, -0.161859, -0.063858, 0.06939, -0.159721, -0.090099, -0.114724, -0.090099, -0.159721, 0.047538, 0.068639, -0.200397, -0.12714, -0.160381, -0.032559, -0.002835, -0.228561, 0.160019, 0.160019, 0.160019, 0.092657, 0.092657, 0.09269, 0.09269, 0.099592, 0.118026, 0.106444, 0.10526, 0.106444, 0.118026, 0.099117, 0.087675, 0.093222, 0.093222, 0.076493, 0.076493, 0.099137, 0.099137, 0.119133, 0.119133, 0.330043, 0.136332, 0.136332, 0.136332]"
FC(F)(F)c1c2n(C)c(=O)oc2nc(-c2ccccc2)c1,"[-0.246194, 0.773498, -0.246194, -0.246194, -0.13758, 0.048113, -0.09238, -0.216011, 0.665717, -0.5977, -0.275219, 0.347469, -0.421735, 0.228125, 0.018927, -0.126808, -0.094926, -0.093399, -0.094926, -0.126808, -0.182826, 0.135798, 0.135798, 0.135798, 0.113352, 0.110796, 0.10899, 0.110796, 0.113352, 0.152371]"
O=S(=O)(CCn1nnc2ccccc12)n1nnc2ccccc12,"[-0.538505, 1.193058, -0.538505, -0.366494, -0.029147, 0.110886, -0.141658, -0.344741, 0.121931, -0.138053, -0.106066, -0.07566, -0.168303, 0.074293, -0.140871, -0.086462, -0.292464, 0.120263, -0.135998, -0.099475, -0.071401, -0.165123, 0.11713, 0.206639, 0.206639, 0.127376, 0.127376, 0.136407, 0.11906, 0.118342, 0.144381, 0.138658, 0.11906, 0.121387, 0.136042]"
CC(c1ccc(-n2cncn2)cc1)[NH+](C)CC(F)(F)C(F)F,"[-0.395621, 0.112424, 0.02385, -0.119482, -0.161657, 0.144135, 0.129565, 0.125085, -0.501084, 0.173376, -0.367712, -0.161657, -0.119482, 0.028577, -0.259022, -0.220689, 0.429228, -0.209906, -0.209906, 0.29072, -0.196108, -0.196108, 0.139811, 0.139811, 0.139811, 0.129007, 0.139855, 0.136799, 0.171515, 0.149514, 0.136799, 0.139855, 0.305034, 0.149963, 0.149963, 0.149963, 0.179755, 0.179755, 0.124268]"
CN(C)c1nnnn1S(=O)(=O)c1ccccc1,"[-0.22242, -0.132215, -0.22242, 0.390202, -0.39862, -0.105683, -0.13152, -0.161891, 1.142277, -0.530814, -0.530814, -0.136149, -0.062015, -0.085008, -0.032551, -0.085008, -0.062015, 0.113986, 0.113986, 0.113986, 0.113986, 0.113986, 0.113986, 0.141768, 0.13491, 0.129387, 0.13491, 0.141768]"
CC(C)C(=O)N1c2ccccc2CCC1C(C)(C)C(=O)[O-],"[-0.345932, -0.003099, -0.345932, 0.511999, -0.636235, -0.215381, 0.126959, -0.16595, -0.097741, -0.105766, -0.149812, 0.046056, -0.160146, -0.166307, 0.09336, 0.045003, -0.362897, -0.362897, 0.688041, -0.826838, -0.820818, 0.109199, 0.109199, 0.109199, 0.076324, 0.109199, 0.109199, 0.109199, 0.125658, 0.107743, 0.105066, 0.113227, 0.094583, 0.094583, 0.086503, 0.086503, 0.057207, 0.108624, 0.108624, 0.108624, 0.108624, 0.108624, 0.108624]"
Cc1c(N)c(Br)cc(Br)c1N,"[-0.344341, -0.072899, 0.20882, -0.676771, -0.039169, -0.132983, -0.180998, -0.039169, -0.133934, 0.20882, -0.676771, 0.124161, 0.124161, 0.124161, 0.342387, 0.342387, 0.137362, 0.342387, 0.342387]"
[NH3+]C1(C(=O)[O-])Cc2cc(Br)cnc2C1,"[-0.476337, 0.184845, 0.6463, -0.783386, -0.765825, -0.238, 0.051579, -0.134743, 0.064435, -0.119498, 0.036542, -0.407814, 0.231594, -0.286273, 0.391771, 0.391771, 0.391771, 0.1328, 0.1328, 0.155666, 0.113758, 0.143122, 0.143122]"
C=CCN(Cc1cc(Br)ccc1F)S(=O)(=O)CC#N,"[-0.324809, -0.066319, -0.012048, -0.296178, -0.041391, -0.026436, -0.168241, 0.099694, -0.144407, -0.106778, -0.200886, 0.250415, -0.146846, 1.177035, -0.608079, -0.608079, -0.394186, 0.407613, -0.50248, 0.136396, 0.136396, 0.094911, 0.102332, 0.102332, 0.107315, 0.107315, 0.140419, 0.136372, 0.155007, 0.246806, 0.246806]"
CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1,"[-0.431596, 0.452491, -0.431596, -0.431596, -0.356962, 0.691713, -0.680434, -0.219773, -0.0222, -0.147119, -0.139449, -0.126993, 0.539033, -0.526483, -0.350322, 0.416017, -0.556485, -0.034223, 0.125539, 0.125539, 0.125539, 0.125539, 0.125539, 0.125539, 0.125539, 0.125539, 0.125539, 0.07978, 0.07978, 0.089789, 0.089789, 0.088846, 0.088846, 0.110837, 0.218572, 0.218572, 0.080659, 0.080659]"
O=C(N[C@H](C(=O)NC#N)CC(C)C)c1ccccc1,"[-0.661252, 0.563389, -0.411966, 0.036428, 0.57116, -0.555354, -0.408659, 0.503305, -0.567044, -0.213305, 0.130841, -0.37385, -0.362572, -0.052795, -0.112471, -0.092496, -0.091125, -0.091318, -0.114587, 0.344292, 0.101657, 0.396241, 0.104668, 0.094943, 0.037296, 0.109767, 0.109983, 0.109573, 0.105921, 0.103662, 0.106724, 0.12128, 0.113745, 0.112508, 0.114544, 0.116867]"
CC(C)n1c(-c2ccc3c(c2)CCN3)csc1=O,"[-0.39124, 0.238718, -0.39124, -0.166417, 0.154813, 0.002795, -0.122123, -0.21655, 0.189446, 0.020956, -0.171899, -0.174916, 0.037393, -0.454666, -0.302631, -0.008601, 0.445269, -0.630744, 0.118894, 0.118894, 0.118894, 0.061187, 0.118894, 0.118894, 0.118894, 0.111152, 0.124143, 0.119239, 0.092971, 0.092971, 0.059478, 0.059478, 0.321106, 0.186546]"
CCN1c2ccc(F)cc2C(=O)NC12CC[NH2+]CC2,"[-0.355396, 0.023024, -0.220906, 0.189807, -0.179906, -0.181126, 0.259424, -0.174605, -0.219521, -0.145975, 0.577196, -0.711037, -0.480821, 0.358162, -0.264915, -0.00217, -0.20543, 0.010934, -0.279331, 0.115018, 0.111492, 0.111474, 0.094438, 0.076102, 0.126469, 0.153134, 0.145713, 0.359049, 0.140592, 0.124334, 0.113039, 0.112332, 0.380942, 0.378629, 0.112837, 0.103131, 0.121321, 0.122545]"
CC(C)Oc1c(Br)cncc1Br,"[-0.403614, 0.301594, -0.403614, -0.31251, 0.218346, -0.031838, -0.056277, 0.066815, -0.3657, 0.066815, -0.031838, -0.056277, 0.120909, 0.120909, 0.120909, 0.042932, 0.120909, 0.120909, 0.120909, 0.119858, 0.119858]"
[NH3+]C1CCCCC1c1nc(-c2cncs2)no1,"[-0.468593, 0.191682, -0.192563, -0.117318, -0.124512, -0.142883, -0.142346, 0.413286, -0.485754, 0.327075, -0.094969, 0.045078, -0.377449, 0.032609, 0.116273, -0.310552, -0.084782, 0.397463, 0.391564, 0.400768, 0.076238, 0.095198, 0.097053, 0.063533, 0.080552, 0.070831, 0.077546, 0.094388, 0.088204, 0.159455, 0.143254, 0.179671]"
Cc1cccc(CC2(NC(=O)C3CC34CC4)CC2)c1,"[-0.378272, 0.168069, -0.182847, -0.088958, -0.171241, 0.122352, -0.252045, 0.283614, -0.460288, 0.605075, -0.723163, -0.19486, -0.252847, 0.148185, -0.249034, -0.249034, -0.277902, -0.277902, -0.22131, 0.118586, 0.118586, 0.118586, 0.110165, 0.103134, 0.103876, 0.100018, 0.100018, 0.347732, 0.102962, 0.128435, 0.128435, 0.116231, 0.116231, 0.116231, 0.116231, 0.124099, 0.124099, 0.124099, 0.124099, 0.110552]"
COc1cc(C2(C)CC[NH2+]C2)cc(OC)c1OC,"[-0.128633, -0.239653, 0.182614, -0.291017, 0.085334, 0.141226, -0.391342, -0.209522, 0.002208, -0.189273, -0.05399, -0.291017, 0.182614, -0.239653, -0.128633, 0.015151, -0.221726, -0.137733, 0.100841, 0.100841, 0.100841, 0.132444, 0.119516, 0.119516, 0.119516, 0.103266, 0.103266, 0.102986, 0.102986, 0.372488, 0.372488, 0.110689, 0.110689, 0.132444, 0.100841, 0.100841, 0.100841, 0.101902, 0.101902, 0.101902]"
S=C1OC2(C(=O)N1C(C)(C)C)CC[NH+](C)CC2,"[-0.485018, 0.43062, -0.273507, 0.185129, 0.476699, -0.460285, -0.244262, 0.39748, -0.417409, -0.417359, -0.422695, -0.23661, -0.025925, 0.032129, -0.2469, -0.026099, -0.237532, 0.128948, 0.1237, 0.127386, 0.136961, 0.11476, 0.127064, 0.133407, 0.114349, 0.129094, 0.138269, 0.143746, 0.130363, 0.117413, 0.341893, 0.140891, 0.1492, 0.143092, 0.116718, 0.130861, 0.143734, 0.139695]"
Nc1cnc2ncc(-c3ccccc3Br)cn12,"[-0.715947, 0.303805, -0.124774, -0.593982, 0.419917, -0.465417, 0.101141, -0.045487, 0.024138, -0.123907, -0.091265, -0.075797, -0.142609, 0.067647, -0.131032, 0.023429, -0.091301, 0.373555, 0.373555, 0.149638, 0.109636, 0.124273, 0.112549, 0.119409, 0.132586, 0.166241]"
NC1=Nc2nc3ccccc3n2C(c2cnn(Cc3ccccc3)c2)N1,"[-0.680216, 0.650573, -0.745191, 0.500554, -0.688612, 0.170215, -0.180005, -0.124335, -0.114021, -0.187203, 0.103753, -0.214247, 0.272033, -0.105346, -0.02975, -0.41511, 0.196145, -0.102688, 0.072206, -0.156404, -0.091056, -0.103493, -0.095155, -0.141017, -0.112607, -0.478021, 0.392559, 0.400743, 0.12377, 0.105819, 0.104643, 0.125195, 0.09582, 0.133237, 0.115118, 0.108124, 0.116982, 0.108082, 0.107803, 0.10962, 0.110428, 0.158988, 0.382067]"
Nc1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2,"[-0.561086, 0.163182, -0.122341, -0.015453, -0.132981, 0.142128, -0.125005, -0.163473, -0.150318, 0.177848, -0.36948, 0.50078, -0.672958, 0.429518, -0.592823, -0.086061, -0.088081, -0.100354, -0.069356, -0.145566, 0.080554, 0.374984, 0.374984, 0.138078, 0.159502, 0.39575, 0.110116, 0.114088, 0.116376, 0.117448]"
CCc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,"[-0.325578, -0.102451, -0.054776, 0.090829, -0.480488, 0.343411, -0.30213, 0.191521, -0.114782, -0.021955, -0.166065, -0.10455, 0.639534, -0.696575, -0.725125, -0.176474, -0.020454, 0.518264, -0.58303, -0.181533, -0.205677, 0.599422, -0.65564, -0.135814, -0.208684, 0.105953, 0.105953, 0.105953, 0.08386, 0.08386, 0.097363, 0.084068, 0.084068, 0.090857, 0.090857, 0.093727, 0.384131, 0.384131, 0.090857, 0.090857, 0.084068, 0.084068, 0.12434, 0.12434, 0.12434, 0.120382, 0.120382, 0.120382]"
C#CCN(C(=O)c1cnc(C2CCCO2)s1)c1nccs1,"[-0.362748, -0.018465, 0.007699, -0.156015, 0.525887, -0.543313, -0.163435, 0.048038, -0.405314, 0.147148, 0.162259, -0.175094, -0.14883, 0.080037, -0.357112, 0.092161, 0.272444, -0.45507, 0.048903, -0.242665, 0.072437, 0.281615, 0.13215, 0.13215, 0.153371, 0.084233, 0.097089, 0.097089, 0.088831, 0.088831, 0.057045, 0.057045, 0.121763, 0.179832]"
S(c1c(C(=O)c2ccc(F)cc2)n(C)c(CC([O-])=O)c1)C,"[-0.04718, 0.004258, -0.098208, 0.398988, -0.59662, -0.043642, -0.087073, -0.230186, 0.308162, -0.169432, -0.229037, -0.086743, 0.047407, -0.227401, 0.203709, -0.337275, 0.751395, -0.804691, -0.842225, -0.321665, -0.35187, 0.124056, 0.153502, 0.153896, 0.12142, 0.125473, 0.116867, 0.107123, 0.136426, 0.134214, 0.15235, 0.137303, 0.137876, 0.158827]"
Cc1nn2c(S(=O)(=O)Nc3ccccc3)c(C(C)C)nc2s1,"[-0.405633, 0.257442, -0.279175, 0.134614, -0.240476, 1.213223, -0.622769, -0.622769, -0.577215, 0.231818, -0.187057, -0.077488, -0.114516, -0.077488, -0.187057, 0.215615, 0.064423, -0.348907, -0.348907, -0.47644, 0.210642, 0.05953, 0.164353, 0.164353, 0.164353, 0.38941, 0.123881, 0.10959, 0.105656, 0.10959, 0.123881, 0.074038, 0.108248, 0.108248, 0.108248, 0.108248, 0.108248, 0.108248]"
Cc1cc(C[NH+]2CC(C)OC(C(N)=O)C2)sc1Br,"[-0.35902, 0.117825, -0.211532, -0.003681, -0.083312, 0.005872, -0.126017, 0.223897, -0.391132, -0.332159, 0.046872, 0.615515, -0.672576, -0.7079, -0.108843, 0.046751, -0.065269, -0.046221, 0.125942, 0.125942, 0.125942, 0.160402, 0.154676, 0.154676, 0.328627, 0.131158, 0.131158, 0.065072, 0.127008, 0.127008, 0.127008, 0.111581, 0.389535, 0.389535, 0.137829, 0.137829]"
[O-][N+](=O)c1c(C[NH2+]C23OC4C5C2C2C5C5C4C3C2C5)cccc1,"[-0.426194, 0.596492, -0.396695, 0.007507, 0.069461, -0.05449, -0.246448, 0.360358, -0.39774, 0.148131, -0.077508, -0.151166, -0.045333, -0.055771, -0.02059, -0.083406, -0.142541, -0.024897, -0.193311, -0.150826, -0.036991, -0.086376, -0.10789, 0.136245, 0.116404, 0.366328, 0.375071, 0.0854, 0.089417, 0.115692, 0.077761, 0.074794, 0.070189, 0.087342, 0.1121, 0.074701, 0.086364, 0.08466, 0.156772, 0.128733, 0.133338, 0.144913]"
CC(C)(C)OC(=O)n1c(Br)ccc1C#N,"[-0.432368, 0.458367, -0.432368, -0.432368, -0.336397, 0.726066, -0.55527, -0.169924, 0.166451, -0.03231, -0.215937, -0.126174, 0.075224, 0.308327, -0.531366, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.175337, 0.173943]"
O=C1c2c(cccc2)C(=O)C(Nc2ccc(O)cc2)=C1OC,"[-0.574242, 0.347625, -0.030074, -0.066108, -0.072143, -0.084931, -0.059812, -0.093237, 0.403285, -0.475238, 0.062406, -0.291068, 0.1793, -0.139709, -0.239542, 0.33467, -0.571667, -0.239542, -0.139709, -0.017464, -0.225772, -0.127327, 0.115757, 0.12204, 0.12204, 0.116554, 0.350888, 0.127306, 0.139688, 0.464528, 0.139688, 0.127306, 0.098167, 0.098167, 0.098167]"
S=C(SC(C([O-])=O)C)N(Cc1sccc1)C,"[-0.596688, 0.248466, -0.15168, -0.048039, 0.715342, -0.826702, -0.792923, -0.346277, 0.038144, -0.059732, 0.001807, 0.051017, -0.198265, -0.113877, -0.169115, -0.242761, 0.08686, 0.111583, 0.120624, 0.129636, 0.129742, 0.102527, 0.16179, 0.128716, 0.130183, 0.131182, 0.129449, 0.12899]"
O=C([O-])CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,"[-0.809625, 0.732713, -0.798312, -0.289699, -0.042601, 0.34037, -0.424844, 0.111642, 0.739099, -0.241512, -0.241512, -0.241512, -0.294273, 0.573818, -0.620062, -0.168401, 0.163092, -0.164883, -0.080549, -0.091914, -0.080549, -0.164883, 0.148529, 0.148529, 0.19208, 0.128229, 0.116319, 0.116161, 0.116319, 0.128229]"
Clc1ccc(S(=O)(=O)O[NH+]=C2c3c(cccc3)CC2)cc1,"[-0.106367, 0.194446, -0.150424, -0.040693, -0.138317, 1.160321, -0.522754, -0.531617, -0.277621, -0.074341, 0.303089, -0.068395, 0.121654, -0.153589, -0.03757, -0.101858, -0.085907, -0.163342, -0.218522, -0.037474, -0.146356, 0.167686, 0.155914, 0.379403, 0.131043, 0.122615, 0.124557, 0.138743, 0.11813, 0.116523, 0.155732, 0.151625, 0.15296, 0.160707]"
C=CC[C@H](C)C(=O)N1CCC(n2cnc3ccc(F)cc23)CC1,"[-0.363191, -0.024833, -0.14553, -0.048949, -0.344437, 0.505117, -0.669454, -0.172693, -0.019647, -0.214978, 0.119985, -0.06496, 0.151076, -0.569558, 0.132818, -0.124368, -0.251253, 0.301606, -0.169147, -0.322162, 0.114963, -0.214978, -0.019647, 0.136184, 0.136184, 0.091096, 0.085706, 0.085706, 0.084289, 0.116209, 0.116209, 0.116209, 0.088832, 0.088832, 0.103249, 0.103249, 0.088765, 0.145403, 0.129893, 0.146899, 0.167142, 0.103249, 0.103249, 0.088832, 0.088832]"
CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,"[-0.34253, 0.003718, 0.23973, -0.489166, 0.317716, 0.000202, -0.085734, -0.161933, 0.16418, -0.144711, -0.161933, -0.085734, -0.401163, -0.039713, 0.576227, -0.641459, -0.059505, -0.225907, -0.225907, 0.156777, 0.156777, 0.156777, 0.121248, 0.143641, 0.143641, 0.121248, 0.127252, 0.127252, 0.127252, 0.127252, 0.127252, 0.127252]"
CCN(CCO)c1nc2sc3c(c2c2ncnn12)CC(C)CC3,"[-0.358368, 0.024212, -0.134504, -0.072228, 0.118207, -0.638135, 0.402783, -0.483874, 0.176194, -0.013154, -0.013986, 0.030328, -0.169623, 0.315672, -0.527989, 0.176431, -0.325735, 0.02174, -0.180194, 0.082689, -0.364058, -0.153399, -0.148179, 0.107036, 0.121565, 0.111837, 0.058893, 0.086156, 0.094565, 0.084117, 0.044131, 0.065785, 0.439317, 0.149732, 0.088016, 0.080563, 0.050773, 0.104562, 0.103417, 0.102279, 0.078779, 0.081671, 0.088712, 0.093264]"
C[NH+]1CCCC1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl,"[-0.233223, 0.035681, -0.041659, -0.145409, -0.166359, -0.022526, 0.543568, -0.579317, -0.404447, 0.093167, 0.193937, -0.46855, 0.028127, -0.085361, -0.199237, 0.08807, -0.106324, 0.004267, -0.062503, 0.135552, 0.135552, 0.135552, 0.345532, 0.116966, 0.116966, 0.099663, 0.099663, 0.103536, 0.103536, 0.168526, 0.357122, 0.441078, 0.168856]"
O=C1O/C(C)=C\C(=O)[C@@H](O)[C@@H](O)C/C=C\c2c1c(O)cc(OC)c2,"[-0.518353, 0.623709, -0.33037, 0.397963, -0.447157, -0.374804, 0.478142, -0.52059, 0.054311, -0.587463, 0.215571, -0.616142, -0.195179, -0.073759, -0.170352, 0.171604, -0.322837, 0.378441, -0.50552, -0.373585, 0.322915, -0.215238, -0.132291, -0.298525, 0.162596, 0.162596, 0.162596, 0.181429, 0.066718, 0.425679, 0.0682, 0.343782, 0.098336, 0.098336, 0.101005, 0.122953, 0.394639, 0.166561, 0.112715, 0.112715, 0.112715, 0.145938]"
Nc1nc(Cl)cc2c1ccn2C1CCC(CO)O1,"[-0.660086, 0.465041, -0.62177, 0.323021, -0.174402, -0.363287, 0.175263, -0.15899, -0.243251, -0.067156, -0.08469, 0.307209, -0.204366, -0.177755, 0.178224, 0.052242, -0.635827, -0.369296, 0.375171, 0.375171, 0.155557, 0.145479, 0.132605, 0.053864, 0.105047, 0.105047, 0.091946, 0.091946, 0.045545, 0.066842, 0.066842, 0.448812]"
Clc1c(Cl)ccc(NC(=O)c2c(=S)[nH]c(=O)[nH]c2C)c1,"[-0.107743, 0.106631, 0.066696, -0.117752, -0.123899, -0.181081, 0.265697, -0.409776, 0.581526, -0.593354, -0.302361, 0.34762, -0.595045, -0.386202, 0.724281, -0.667097, -0.401467, 0.393577, -0.433184, -0.247579, 0.142476, 0.148036, 0.349118, 0.394705, 0.40979, 0.164142, 0.164142, 0.164142, 0.143959]"
CCN(CC(C)C(=O)[O-])c1sc2c(c1C(N)=O)CCC(C)C2,"[-0.353817, 0.034941, -0.111003, -0.044363, -0.088267, -0.339173, 0.712186, -0.846881, -0.819577, 0.121497, -0.059747, -0.060368, 0.013388, -0.317482, 0.664599, -0.689773, -0.713081, -0.145004, -0.15331, 0.093485, -0.368606, -0.171249, 0.109017, 0.109017, 0.109017, 0.074709, 0.074709, 0.078484, 0.078484, 0.086431, 0.106565, 0.106565, 0.106565, 0.385088, 0.385088, 0.078334, 0.078334, 0.075809, 0.075809, 0.048121, 0.103114, 0.103114, 0.103114, 0.083059, 0.083059]"
CC(=O)C1CCCN1C(=O)c1nonc1C(=O)[O-],"[-0.483893, 0.553946, -0.588785, 0.023752, -0.17943, -0.130081, -0.024319, -0.161085, 0.485711, -0.591493, 0.039997, -0.185812, 0.088185, -0.196755, 0.021151, 0.683404, -0.776396, -0.738547, 0.162516, 0.154758, 0.172503, 0.091551, 0.100528, 0.112048, 0.090733, 0.099842, 0.096589, 0.079381]"
COC1=C(OCc2ccccc2)C=C2C=CN=C2C1,"[-0.149293, -0.162917, 0.244747, 0.054296, -0.298589, 0.028481, 0.066936, -0.150115, -0.094033, -0.109976, -0.094033, -0.150115, -0.079958, -0.023357, -0.268686, -0.006337, -0.588779, 0.265127, -0.306322, 0.122873, 0.122873, 0.122873, 0.077036, 0.077036, 0.108773, 0.10636, 0.107, 0.10636, 0.108773, 0.155025, 0.136864, 0.107328, 0.181875, 0.181875]"
COc1nc(N)nc(CCSc2ccccc2)n1,"[-0.124147, -0.25105, 0.635341, -0.697576, 0.676055, -0.66448, -0.630577, 0.518169, -0.221688, -0.117555, -0.173916, 0.068282, -0.137766, -0.087417, -0.102891, -0.087417, -0.137766, -0.617902, 0.114048, 0.114048, 0.114048, 0.401863, 0.401863, 0.116423, 0.116423, 0.105124, 0.105124, 0.117766, 0.11045, 0.108905, 0.11045, 0.117766]"
[O-]C(=O)/C(=C/[C@@H](O)C[C@@]1(CO)[C@@H]2C(=C)CC[C@H]1C2)C,"[-0.835014, 0.708831, -0.835415, -0.007185, -0.242885, 0.285276, -0.640328, -0.229589, 0.050892, 0.076248, -0.613665, -0.078361, 0.147904, -0.444435, -0.17112, -0.146324, -0.02371, -0.204097, -0.340383, 0.111935, 0.037205, 0.431843, 0.090858, 0.089036, 0.063989, 0.04865, 0.374557, 0.080093, 0.141547, 0.139247, 0.090639, 0.089395, 0.078531, 0.072417, 0.053537, 0.0932, 0.092321, 0.125884, 0.121282, 0.117195]"
[NH3+]C1CCC(CC2CCC(NC(=O)[O-])CC2)CC1,"[-0.488615, 0.206249, -0.193193, -0.151215, 0.031323, -0.195374, 0.034967, -0.155781, -0.18479, 0.18473, -0.572962, 0.838566, -0.863697, -0.91538, -0.18479, -0.155781, -0.151215, -0.193193, 0.398229, 0.398229, 0.398229, 0.065325, 0.08802, 0.08802, 0.076113, 0.076113, 0.046909, 0.069737, 0.069737, 0.047971, 0.070755, 0.070755, 0.076763, 0.076763, 0.050072, 0.319109, 0.076763, 0.076763, 0.070755, 0.070755, 0.076113, 0.076113, 0.08802, 0.08802]"
s1cc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1,"[0.083217, -0.254383, 0.066035, 0.014815, -0.27034, 0.370973, -0.6686, 0.370834, -0.64859, -0.089254, 0.005611, -0.265221, -0.265221, 0.213659, -0.215103, 0.489724, -0.60832, -0.321415, 0.25701, -0.386613, -0.386613, -0.269542, -0.174012, -0.194814, 0.155183, 0.083923, 0.37342, 0.37342, 0.118257, 0.118257, 0.118257, 0.118257, 0.118257, 0.118257, 0.122017, 0.122017, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.116528, 0.116528, 0.132669, 0.161994]"
CC(C)(C)Oc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.443478, 0.440607, -0.425925, -0.44075, -0.291467, 0.13499, 0.019206, -0.395737, 0.10257, -0.266928, 1.306794, -0.807605, -0.681765, -0.667996, 0.215612, -0.22022, 0.161623, -0.267458, -0.26807, 0.128792, 0.128792, 0.128792, 0.128792, 0.128792, 0.128792, 0.128792, 0.128792, 0.128792, 0.122156, 0.097017, 0.411524, 0.411524, 0.079782, 0.128716, 0.128716, 0.128716, 0.128716]"
O=c1oc(C(Cl)(Cl)Cl)c(Cl)[nH+]c1Cl,"[-0.404666, 0.525621, -0.131552, 0.123945, 0.239344, -0.061301, -0.061301, -0.061301, 0.156433, 0.033786, -0.142384, 0.232011, 0.119486, 0.431879]"
CCCN1C(=O)C2(CCCCC2)[NH2+]C12CCN(S(C)(=O)=O)CC2,"[-0.321631, -0.11079, -0.008167, -0.241796, 0.464223, -0.573895, 0.1613, -0.201483, -0.113362, -0.128349, -0.113362, -0.201483, -0.340336, 0.363236, -0.273178, -0.001045, -0.325247, 1.275368, -0.566671, -0.669397, -0.669397, -0.001045, -0.273178, 0.105356, 0.105356, 0.105356, 0.079554, 0.079554, 0.08826, 0.08826, 0.109408, 0.109408, 0.076237, 0.076237, 0.07281, 0.07281, 0.076237, 0.076237, 0.109408, 0.109408, 0.373842, 0.373842, 0.14116, 0.14116, 0.091175, 0.091175, 0.217586, 0.217586, 0.217586, 0.091175, 0.091175, 0.14116, 0.14116]"
COc1c(C)cc(S(=O)(=O)NC2CCCC2)c(C)c1N,"[-0.125932, -0.257628, 0.092355, 0.078753, -0.358584, -0.181132, -0.174892, 1.232088, -0.674813, -0.666314, -0.578365, 0.200638, -0.191165, -0.112172, -0.112079, -0.176164, 0.063614, -0.373682, 0.144724, -0.685712, 0.111317, 0.09586, 0.09646, 0.128819, 0.12345, 0.119438, 0.109892, 0.360094, 0.052946, 0.075218, 0.084778, 0.063674, 0.066736, 0.065395, 0.063437, 0.086592, 0.077694, 0.123275, 0.122455, 0.140981, 0.340805, 0.347145]"
COc1ccc2c(c1)c1[nH+]c(N(C)C)nc3c1n2CCN3C,"[-0.127867, -0.257137, 0.242869, -0.205315, -0.157881, 0.118739, -0.050602, -0.248935, 0.143201, -0.336302, 0.47805, -0.079442, -0.23538, -0.221231, -0.52846, 0.332932, -0.075878, -0.059469, -0.037488, -0.051805, -0.048608, -0.218162, 0.101545, 0.112556, 0.101892, 0.134048, 0.140776, 0.154922, 0.364958, 0.11553, 0.136218, 0.127368, 0.11506, 0.121284, 0.108447, 0.117268, 0.09141, 0.092795, 0.123184, 0.127906, 0.119088, 0.117914]"
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CC(C)CC(C)C1,"[-0.447387, 0.446911, -0.40906, 0.736924, -0.672558, -0.478468, 0.620847, -0.617262, -0.452102, 1.196417, -0.646099, -0.646099, -0.324573, -0.044746, 0.068311, -0.362473, -0.198603, 0.068311, -0.362473, -0.044746, 0.169901, 0.169901, 0.169901, 0.414579, 0.414704, 0.077188, 0.077188, 0.05548, 0.108283, 0.108283, 0.108283, 0.080268, 0.080268, 0.05548, 0.108283, 0.108283, 0.108283, 0.077188, 0.077188]"
Clc1cc(N2CCN(c3[n+](C)cccc3)CC2)c(C)cc1,"[-0.13842, 0.162211, -0.262786, 0.136177, -0.20905, -0.055959, -0.065324, -0.141306, 0.272495, 0.068062, -0.263585, 0.026283, -0.166032, 0.016168, -0.232545, -0.065465, -0.05519, 0.070235, -0.369571, -0.123336, -0.191047, 0.11538, 0.102792, 0.087602, 0.092195, 0.097871, 0.150175, 0.151881, 0.146667, 0.167125, 0.151284, 0.143676, 0.177336, 0.125944, 0.095267, 0.102698, 0.078912, 0.108209, 0.118957, 0.12519, 0.118878, 0.129947]"
Nc1ccc(-c2c3c(=O)[nH][nH]c(=O)c3c3n2CCC3)cc1,"[-0.718544, 0.309669, -0.235739, -0.105566, -0.025119, 0.122125, -0.20476, 0.529015, -0.699574, -0.287668, -0.277166, 0.544464, -0.724623, -0.215077, 0.164623, -0.031046, -0.020443, -0.12707, -0.179189, -0.105566, -0.235739, 0.361287, 0.361287, 0.127503, 0.108505, 0.376412, 0.376358, 0.092292, 0.092292, 0.091251, 0.091251, 0.104274, 0.104274, 0.108505, 0.127503]"
Brc1cc(C[S+](O)c2nc(Cl)cc(N)n2)ccc1,"[-0.139533, 0.124266, -0.194667, 0.122385, -0.329906, 0.690252, -0.514834, 0.279172, -0.391352, 0.373058, -0.063877, -0.316528, 0.555454, -0.809602, -0.454927, -0.146452, -0.059855, -0.139599, 0.153172, 0.211251, 0.215653, 0.47882, 0.218807, 0.376507, 0.374765, 0.127992, 0.121552, 0.138026]"
S1(=O)(=O)C2C([NH+]3CCOCC3)(C1)CCCCCC2,"[1.156704, -0.620183, -0.642108, -0.238689, 0.236918, -0.053604, -0.087459, 0.048566, -0.329855, 0.043814, -0.093395, -0.435868, -0.229619, -0.117777, -0.138632, -0.12937, -0.140025, -0.103657, 0.185708, 0.339153, 0.138054, 0.126546, 0.089661, 0.078648, 0.099041, 0.074687, 0.134146, 0.141891, 0.214072, 0.213127, 0.115146, 0.121561, 0.078337, 0.077628, 0.077325, 0.075939, 0.0746, 0.074679, 0.077646, 0.077904, 0.071554, 0.117188]"
Cn1c(Br)c(Br)c(=O)n(C)c1=O,"[-0.225231, -0.081357, 0.190454, 0.006846, -0.195138, -0.04211, 0.526961, -0.605417, -0.152827, -0.210308, 0.599516, -0.616627, 0.136586, 0.136586, 0.136586, 0.131826, 0.131826, 0.131826]"
Clc1cc(N2CN=C3SCC(=O)N3C2)ccc1,"[-0.150873, 0.176074, -0.26398, 0.203176, -0.255673, 0.134047, -0.526282, 0.303005, -0.032739, -0.304123, 0.595422, -0.596733, -0.188534, 0.09167, -0.207089, -0.050048, -0.197337, 0.150657, 0.072371, 0.101664, 0.189968, 0.188917, 0.104428, 0.087489, 0.12459, 0.117325, 0.132605]"
N#Cc1c(C(F)(F)F)c2cc3c(cc2oc1=O)OCO3,"[-0.460628, 0.320148, -0.136816, -0.056515, 0.758935, -0.22863, -0.22863, -0.22863, -0.032676, -0.227592, 0.161791, 0.234484, -0.30745, 0.286661, -0.213194, 0.599965, -0.589131, -0.213616, 0.203723, -0.235694, 0.167496, 0.203698, 0.11115, 0.11115]"
COCc1ncn(Cc2nc(-c3ccc(OC)c(C)c3C)oc2C)n1,"[-0.135812, -0.302024, -0.007019, 0.308058, -0.541315, 0.122541, 0.173341, -0.086072, 0.049254, -0.535609, 0.373801, -0.116936, -0.078746, -0.24805, 0.217874, -0.214855, -0.134178, -0.012734, -0.349964, 0.105727, -0.370385, -0.196245, 0.213486, -0.399245, -0.428574, 0.092645, 0.092783, 0.10943, 0.090284, 0.088622, 0.155952, 0.132542, 0.12652, 0.107455, 0.131268, 0.104002, 0.11301, 0.104298, 0.120628, 0.118546, 0.110793, 0.115653, 0.123217, 0.12352, 0.144816, 0.14878, 0.138918]"
C=CCN1C(=O)[C@H](C)[NH2+]C12CCN(C(=O)CC(C)C)CC2,"[-0.315283, -0.053818, -0.008469, -0.238194, 0.489335, -0.613026, 0.095677, -0.384474, -0.290993, 0.347069, -0.278729, -0.014458, -0.15801, 0.541173, -0.693842, -0.310466, 0.150574, -0.365743, -0.367716, -0.007687, -0.270548, 0.140144, 0.140144, 0.105636, 0.109241, 0.109241, 0.15185, 0.138537, 0.138537, 0.138537, 0.371789, 0.371789, 0.138201, 0.138201, 0.092096, 0.092096, 0.118813, 0.118813, 0.040713, 0.105443, 0.105443, 0.105443, 0.105443, 0.105443, 0.105443, 0.092096, 0.092096, 0.138201, 0.138201]"
NS(=O)(=O)c1ccc(Cl)cc1Sc1ccccc1C(=O)[O-],"[-0.803954, 1.269562, -0.672308, -0.672308, -0.154561, -0.048919, -0.146428, 0.184411, -0.115179, -0.179594, 0.09702, -0.107872, 0.040181, -0.120552, -0.095912, -0.080921, -0.11438, -0.071392, 0.685726, -0.823585, -0.773768, 0.413281, 0.413281, 0.12484, 0.153738, 0.132411, 0.117994, 0.11515, 0.114289, 0.11975]"
O=C([O-])C(c1ccccc1Br)C1CCOC1,"[-0.852655, 0.698155, -0.803571, -0.168727, 0.049852, -0.130988, -0.100065, -0.082663, -0.144508, 0.056751, -0.103849, 0.006071, -0.207741, 0.081078, -0.389781, 0.040423, 0.103421, 0.117328, 0.114039, 0.116336, 0.125775, 0.069242, 0.094326, 0.094326, 0.054618, 0.054618, 0.054093, 0.054093]"
CCn1ncc(NC(=O)Cn2ncc(N3CC[NH+](C)CC3)cc2=O)n1,"[-0.346871, -0.0194, 0.301355, -0.342473, -0.138741, 0.314221, -0.411249, 0.587261, -0.592085, -0.207346, 0.060451, -0.244504, -0.051451, 0.212987, -0.077718, -0.061375, -0.066502, 0.03315, -0.2473, -0.060553, -0.0748, -0.399736, 0.484726, -0.705024, -0.443127, 0.11688, 0.125431, 0.115691, 0.105659, 0.108408, 0.152745, 0.382088, 0.161961, 0.147645, 0.138631, 0.122601, 0.100479, 0.143903, 0.133182, 0.346925, 0.147329, 0.141729, 0.141917, 0.129673, 0.136954, 0.142828, 0.093674, 0.159774]"
CCCN(CCC)C(=O)c1c(Cl)cccc1S(C)(=O)=O,"[-0.322804, -0.101585, -0.024466, -0.157954, -0.024466, -0.101585, -0.322804, 0.470843, -0.639674, -0.085688, 0.124249, -0.067912, -0.114792, -0.047694, -0.077727, -0.126172, 1.200873, -0.551629, -0.661355, -0.661355, 0.101952, 0.101952, 0.101952, 0.072345, 0.072345, 0.082815, 0.082815, 0.082815, 0.082815, 0.072345, 0.072345, 0.101952, 0.101952, 0.101952, 0.153044, 0.133991, 0.13886, 0.211815, 0.211815, 0.211815]"
CCOc1nc(NC(CO)c2ccco2)ncc1Br,"[-0.359778, 0.123175, -0.252796, 0.439057, -0.587833, 0.563441, -0.418919, 0.080733, 0.091665, -0.631429, 0.149325, -0.248381, -0.208945, 0.015267, -0.173625, -0.500328, 0.122788, -0.149166, -0.104337, 0.117423, 0.117423, 0.117423, 0.07046, 0.07046, 0.354315, 0.078204, 0.065748, 0.065748, 0.444626, 0.154159, 0.149448, 0.126953, 0.117692]"
CCOC(=O)c1c(S(C)=O)nc2c(Cl)cccc2c1Cl,"[-0.360158, 0.128958, -0.298334, 0.620054, -0.6024, -0.167002, 0.13504, 0.625652, -0.466949, -0.681406, -0.342878, 0.169687, 0.087269, -0.110695, -0.128111, -0.050292, -0.126083, -0.003111, 0.145144, -0.032186, 0.120596, 0.120596, 0.120596, 0.074897, 0.074897, 0.181266, 0.181266, 0.181266, 0.148437, 0.134846, 0.119139]"
O=C1C=C2C(C)(C34OC3CC3(C)C(O)(C)CCC3C4CC2)CC1,"[-0.648237, 0.540604, -0.346119, 0.195152, 0.068382, -0.37581, 0.160446, -0.367302, 0.097209, -0.212811, 0.082181, -0.369109, 0.357712, -0.657391, -0.443077, -0.222453, -0.150975, -0.045946, -0.064543, -0.152404, -0.180188, -0.161042, -0.256716, 0.138317, 0.12247, 0.1185, 0.122741, 0.074874, 0.096089, 0.096456, 0.102577, 0.107959, 0.099358, 0.434436, 0.116706, 0.125128, 0.123655, 0.087191, 0.085228, 0.075956, 0.075012, 0.059592, 0.081283, 0.092517, 0.080472, 0.113395, 0.105573, 0.087414, 0.083509, 0.121582, 0.124445]"
Cn1ccc(C(O)C[NH+]2CC[NH+](CC[NH3+])CC2)c1,"[-0.228038, 0.093327, -0.112903, -0.282074, -0.086129, 0.219153, -0.610349, -0.124385, 0.004653, -0.077566, -0.082653, -0.005574, -0.092539, 0.00942, -0.441437, -0.082653, -0.077566, -0.161704, 0.120107, 0.120107, 0.120107, 0.12853, 0.148708, 0.079286, 0.425208, 0.130818, 0.130818, 0.333012, 0.14594, 0.14594, 0.151924, 0.151924, 0.332504, 0.141134, 0.141134, 0.120835, 0.120835, 0.405322, 0.405322, 0.405322, 0.151924, 0.151924, 0.14594, 0.14594, 0.138448]"
Cc1sc(NC(=O)OC(C)(C)C)nc1Br,"[-0.34817, 0.009912, 0.005877, 0.366485, -0.460907, 0.763623, -0.620354, -0.360656, 0.455964, -0.432683, -0.432683, -0.432683, -0.513263, 0.139572, -0.098888, 0.134197, 0.134197, 0.134197, 0.401043, 0.128358, 0.128358, 0.128358, 0.128358, 0.128358, 0.128358, 0.128358, 0.128358, 0.128358]"
FCC[NH+]1CCC2(CC1)CC([NH2+]CC1CCOC1)c1ccccc1O2,"[-0.194314, 0.079671, -0.108952, 0.003266, -0.033558, -0.251651, 0.316296, -0.251651, -0.033558, -0.298456, 0.134384, -0.20688, -0.060233, -0.016792, -0.188349, 0.072751, -0.368909, 0.038989, -0.095083, -0.12249, -0.129605, -0.075279, -0.213038, 0.234674, -0.306369, 0.07953, 0.07953, 0.130799, 0.130799, 0.348164, 0.120865, 0.120865, 0.122526, 0.122526, 0.122526, 0.122526, 0.120865, 0.120865, 0.134643, 0.134643, 0.116166, 0.347345, 0.347345, 0.125212, 0.125212, 0.081189, 0.097107, 0.097107, 0.060282, 0.060282, 0.063622, 0.063622, 0.119211, 0.109979, 0.111798, 0.137986]"
P([O-])([O-])(=O)CC[C@@H]([NH2+]Cc1c2nc[nH]c(=O)c2[nH]c1)CO,"[1.335242, -1.021335, -1.021335, -0.945052, -0.404662, -0.1248, 0.112128, -0.225888, -0.007095, -0.116206, 0.122476, -0.427514, 0.262902, -0.357827, 0.501224, -0.610214, -0.0575, -0.198365, -0.00806, 0.068864, -0.602603, 0.099885, 0.099885, 0.081142, 0.081142, 0.084575, 0.311947, 0.311947, 0.119009, 0.119009, 0.106115, 0.355195, 0.335061, 0.145854, 0.060281, 0.060281, 0.354293]"
CCN(C(=O)CS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C)C1CC1,"[-0.352512, 0.025791, -0.173714, 0.579565, -0.653493, -0.474549, 1.171512, -0.667871, -0.667871, -0.258614, 0.114101, -0.373537, 0.036381, -0.36498, 0.079752, -0.373404, 0.036381, -0.36498, 0.114101, -0.373537, 0.100675, -0.251302, -0.251302, 0.114651, 0.114651, 0.114651, 0.080979, 0.080979, 0.203617, 0.203617, 0.125414, 0.125414, 0.125414, 0.122209, 0.122209, 0.122209, 0.126058, 0.126058, 0.126058, 0.122209, 0.122209, 0.122209, 0.125414, 0.125414, 0.125414, 0.073822, 0.123132, 0.123132, 0.123132, 0.123132]"
O=C([O-])C1(C2[NH2+]CCc3cc(F)cc(F)c32)CCC1,"[-0.822331, 0.678583, -0.808607, -0.041227, 0.102959, -0.228225, 0.021108, -0.198937, 0.134271, -0.312064, 0.344417, -0.159458, -0.377791, 0.296471, -0.116008, -0.168569, -0.183836, -0.129146, -0.188579, 0.09789, 0.347679, 0.349719, 0.112298, 0.106348, 0.12664, 0.110252, 0.159825, 0.194086, 0.108169, 0.097599, 0.081797, 0.079603, 0.09156, 0.093506]"
O=C(NC(C1CC1)C1CC1)c1cncc(Br)c1,"[-0.679513, 0.553162, -0.418167, 0.15178, -0.052294, -0.237666, -0.237666, -0.052294, -0.237666, -0.237666, -0.066927, 0.095862, -0.367014, 0.067636, 0.06974, -0.10282, -0.0958, 0.320455, 0.062185, 0.085468, 0.113745, 0.113745, 0.113745, 0.113745, 0.085468, 0.113745, 0.113745, 0.113745, 0.113745, 0.102815, 0.119465, 0.161495]"
N#Cc1c(N)nc2c(c1-c1ccc(C3CCCCO3)s1)COCC2,"[-0.545418, 0.345692, -0.189384, 0.45789, -0.655015, -0.534251, 0.290148, -0.118578, 0.090256, -0.023218, -0.14591, -0.173375, -0.027288, 0.180791, -0.197574, -0.11398, -0.172268, 0.069627, -0.356378, 0.035645, 0.045876, -0.33787, 0.073366, -0.250192, 0.387526, 0.38619, 0.143495, 0.137158, 0.051678, 0.091646, 0.091669, 0.078165, 0.070686, 0.085719, 0.081739, 0.051232, 0.069015, 0.056883, 0.085862, 0.080505, 0.064416, 0.118763, 0.119062]"
COCC(C)NC(=O)C1CC(C)Nc2ccccc21,"[-0.128776, -0.301416, 0.003034, 0.193198, -0.390358, -0.43276, 0.570965, -0.690124, -0.126781, -0.197016, 0.220171, -0.389893, -0.4695, 0.197581, -0.228778, -0.093686, -0.16408, -0.136645, -0.034815, 0.092222, 0.092222, 0.092222, 0.065546, 0.065546, 0.057348, 0.119574, 0.119574, 0.119574, 0.346767, 0.099682, 0.09187, 0.09187, 0.032843, 0.114537, 0.114537, 0.114537, 0.32926, 0.125583, 0.106639, 0.105276, 0.102447]"
CC12C3C4CC1C2(C)C3n1c(=O)n(-c2ccccc2)c(=O)n14,"[-0.37018, 0.118117, -0.107054, 0.117112, -0.198983, -0.125394, 0.057771, -0.365101, 0.038519, -0.17394, 0.594298, -0.581597, -0.285593, 0.204869, -0.176958, -0.080604, -0.101586, -0.080604, -0.176958, 0.589013, -0.586533, -0.218663, 0.11559, 0.11559, 0.11559, 0.110622, 0.085915, 0.095913, 0.095913, 0.119901, 0.113168, 0.113168, 0.113168, 0.100639, 0.134142, 0.116727, 0.113134, 0.116727, 0.134142]"
COc1nc(N)c(NC2OCC(O)C(O)C2O)c(=O)n1C,"[-0.127032, -0.215186, 0.531684, -0.624189, 0.439136, -0.616371, -0.180415, -0.458894, 0.247857, -0.331793, -0.012407, 0.165958, -0.650691, 0.139165, -0.624318, 0.098624, -0.54251, 0.449774, -0.658714, -0.157445, -0.201702, 0.114978, 0.114978, 0.114978, 0.371487, 0.371487, 0.301103, 0.047096, 0.076689, 0.076689, 0.068874, 0.386663, 0.059917, 0.445495, 0.066775, 0.350523, 0.12058, 0.12058, 0.12058]"
N#CCn1nnc(C[NH3+])c1COc1ccc(Cl)cc1Cl,"[-0.474518, 0.340966, -0.121871, 0.137856, -0.183594, -0.296589, 0.076105, -0.001009, -0.434963, 0.024521, 0.016042, -0.284373, 0.180309, -0.156643, -0.147258, 0.159888, -0.133393, -0.21483, 0.063817, -0.078249, 0.21032, 0.167259, 0.134819, 0.139144, 0.412728, 0.402532, 0.397312, 0.117351, 0.086763, 0.155876, 0.139793, 0.163889]"
S1C(c2ccccc2)N(C(=O)OC(C)(C)C)C(C([O-])=O)C1,"[-0.171388, 0.089071, 0.043419, -0.134077, -0.096093, -0.109507, -0.089057, -0.142618, -0.274935, 0.716295, -0.668164, -0.353356, 0.458722, -0.432021, -0.437971, -0.41847, 0.013848, 0.660204, -0.767781, -0.819287, -0.163084, 0.074962, 0.115548, 0.10615, 0.106647, 0.10675, 0.109243, 0.12399, 0.123378, 0.133772, 0.132197, 0.122412, 0.125433, 0.124493, 0.117907, 0.124598, 0.101399, 0.11683, 0.13054]"
COc1cc(C)c(C2=CCC[NH2+]CC2)cc1C(C)C,"[-0.138623, -0.185223, 0.210406, -0.309964, 0.127673, -0.365071, -0.034631, 0.052199, -0.176251, -0.1402, 0.002304, -0.211869, 0.006394, -0.194494, -0.199434, -0.041568, 0.115271, -0.363382, -0.363382, 0.10261, 0.10261, 0.10261, 0.11977, 0.116067, 0.116067, 0.116067, 0.102125, 0.100372, 0.100372, 0.09949, 0.09949, 0.377046, 0.377046, 0.100539, 0.100539, 0.108593, 0.108593, 0.109205, 0.050353, 0.100047, 0.100047, 0.100047, 0.100047, 0.100047, 0.100047]"
C#CCNc1c(C(C)=O)nnn1-c1ccc(OC)cc1,"[-0.389523, -0.02209, 0.043994, -0.377176, 0.258636, -0.118681, 0.54142, -0.471029, -0.569802, -0.249766, -0.177096, 0.027155, 0.098684, -0.128, -0.208941, 0.271909, -0.235063, -0.13558, -0.208941, -0.128, 0.280335, 0.113636, 0.113636, 0.316401, 0.153147, 0.153147, 0.153147, 0.141534, 0.140666, 0.110014, 0.110014, 0.110014, 0.140666, 0.141534]"
CCC(C#N)S(=O)(=O)N(C)C(C)C1Cc2ccccc2O1,"[-0.32477, -0.085308, -0.193892, 0.354728, -0.469345, 1.132021, -0.60998, -0.60998, -0.284923, -0.217363, 0.108165, -0.389706, 0.16538, -0.223315, -0.005962, -0.132582, -0.149014, -0.092387, -0.228107, 0.216374, -0.284423, 0.115146, 0.115146, 0.115146, 0.095064, 0.095064, 0.203038, 0.120192, 0.120192, 0.120192, 0.080377, 0.126321, 0.126321, 0.126321, 0.069543, 0.113444, 0.113444, 0.119129, 0.105894, 0.109565, 0.134852]"
Cc1c2n(c(=O)c3c(O)cccc13)CCCS2=O,"[-0.376687, 0.054471, -0.032351, -0.080288, 0.485654, -0.615645, -0.221919, 0.345313, -0.535117, -0.237439, -0.032072, -0.180025, 0.078795, -0.034536, -0.135654, -0.240611, 0.594234, -0.733873, 0.129217, 0.129217, 0.129217, 0.409395, 0.144596, 0.117308, 0.120089, 0.100071, 0.100071, 0.112487, 0.112487, 0.146796, 0.146796]"
CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12,"[-0.312522, -0.156595, 0.281643, -0.500431, 0.32025, -0.415811, -0.142686, 0.35496, -0.538616, 0.094774, -0.281503, 0.209055, -0.192622, -0.13407, 0.16142, -0.17338, -0.13407, -0.255297, -0.030576, 0.107792, 0.107792, 0.107792, 0.09671, 0.09671, 0.1379, 0.1379, 0.1379, 0.140583, 0.107074, 0.107074, 0.107074, 0.107074, 0.107074, 0.107074, 0.132552]"
COc1ccc2c(c1)oc1c(-c3ccncc3)c(C#N)c(N)c(C#N)c21,"[-0.136759, -0.220717, 0.299666, -0.255597, -0.055309, -0.08424, 0.25243, -0.33347, -0.205215, 0.12233, -0.003062, 0.118072, -0.178916, 0.11664, -0.423833, 0.11664, -0.178916, -0.142404, 0.334409, -0.522036, 0.291981, -0.623585, -0.130117, 0.341443, -0.522036, 0.002978, 0.111751, 0.111751, 0.111751, 0.140167, 0.120187, 0.17574, 0.14501, 0.097186, 0.097186, 0.14501, 0.381943, 0.381943]"
O=C(OCC)C(=O)Nc1c(=O)c(NC)cccc1,"[-0.544944, 0.520166, -0.266434, 0.12226, -0.367269, 0.454977, -0.608634, -0.378445, 0.099168, 0.279223, -0.616599, 0.162861, -0.243136, -0.179776, -0.19972, -0.026895, -0.122755, -0.1005, 0.082416, 0.080181, 0.120595, 0.120646, 0.124361, 0.367239, 0.323195, 0.127557, 0.104143, 0.104033, 0.116916, 0.108207, 0.109626, 0.127339]"
CCCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3ccccc3nc12,"[-0.328823, -0.073278, -0.120416, -0.149675, -0.027114, -0.088722, 0.359251, -0.531556, 0.69783, -0.494051, -0.669582, -0.108114, 0.336624, -0.505218, 0.001009, -0.223418, 0.513081, -0.581654, -0.09384, 0.053117, -0.151593, 0.013023, -0.205694, 0.375602, -0.505192, 0.361515, 0.096466, 0.096466, 0.096466, 0.064402, 0.064402, 0.072823, 0.072823, 0.07899, 0.07899, 0.090331, 0.090331, 0.161203, 0.161203, 0.161203, 0.162264, 0.141502, 0.155312, 0.136486, 0.165227]"
COc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(Cl)c(=O)c2c1,"[-0.130882, -0.241843, 0.257149, -0.193377, -0.154378, 0.190979, -0.281423, 0.205311, 0.018342, -0.115727, -0.209034, 0.152334, -0.22208, -0.127339, 0.188449, -0.144518, -0.247003, -0.120837, -0.105117, 0.381431, -0.667046, -0.087435, -0.222171, 0.107414, 0.107414, 0.107414, 0.137437, 0.148193, 0.367931, 0.123831, 0.143505, 0.110481, 0.110481, 0.110481, 0.168979, 0.132654]"
Clc1ccc2scnc2c1NCc1cnccn1,"[-0.109456, 0.059447, -0.146916, -0.125038, -0.012738, 0.026805, 0.04743, -0.364495, 0.107614, 0.10508, -0.426629, -0.051971, 0.218813, 0.026605, -0.338461, 0.050844, 0.066495, -0.376468, 0.139586, 0.137597, 0.174749, 0.288459, 0.083621, 0.083621, 0.106998, 0.116395, 0.112014]"
CC(c1ccccc1)n1c(C(=O)N2CCOCC2)cc2ccsc12,"[-0.383444, 0.131793, 0.038013, -0.140712, -0.097093, -0.10678, -0.093228, -0.135371, -0.047107, -0.018032, 0.467675, -0.646338, -0.122127, -0.080645, 0.038338, -0.344481, 0.034202, -0.066582, -0.26484, 0.002089, -0.154602, -0.21121, 0.018753, 0.029222, 0.129884, 0.115775, 0.127089, 0.082456, 0.108311, 0.109024, 0.1078, 0.108729, 0.099119, 0.092625, 0.100225, 0.092731, 0.064335, 0.067921, 0.092504, 0.094341, 0.103575, 0.151738, 0.143287, 0.161039]"
N#CC1(c2ccc(Cl)cc2Cl)CC[NH2+]CC1,"[-0.510822, 0.295348, 0.09103, -0.018321, -0.100267, -0.159062, 0.172804, -0.125905, -0.222088, 0.118581, -0.080038, -0.221854, -0.00017, -0.198777, -0.00017, -0.221854, 0.146809, 0.141973, 0.16354, 0.129583, 0.129583, 0.113885, 0.113885, 0.377686, 0.377686, 0.113885, 0.113885, 0.129583, 0.129583]"
Cc1ccc(N)c(S(=O)(=O)NCC(C)O)c1C,"[-0.365505, 0.055062, -0.107132, -0.241027, 0.339321, -0.657068, -0.346425, 1.228626, -0.65557, -0.65557, -0.564261, -0.040084, 0.297979, -0.403624, -0.673685, 0.129271, -0.382075, 0.115406, 0.115406, 0.115406, 0.1163, 0.137533, 0.354739, 0.354739, 0.36591, 0.077285, 0.077285, 0.035703, 0.120146, 0.120146, 0.120146, 0.447523, 0.122698, 0.122698, 0.122698]"
O=C([O-])c1sc2c(c1Br)OCCC2,"[-0.799505, 0.716037, -0.820168, -0.184116, 0.060173, -0.08138, 0.140863, -0.002133, -0.077695, -0.277339, 0.072708, -0.161216, -0.131834, 0.077891, 0.077891, 0.097476, 0.097476, 0.097436, 0.097436]"
C#CC[NH+](CC(O)COc1cccc2ccccc12)C(C)C,"[-0.339939, -0.000216, -0.041582, -0.034002, -0.120575, 0.19754, -0.586523, -0.012328, -0.234844, 0.214936, -0.258098, -0.070331, -0.169266, 0.080468, -0.169266, -0.098818, -0.104067, -0.131345, -0.038754, 0.204681, -0.397925, -0.397925, 0.281387, 0.162752, 0.162752, 0.306203, 0.127012, 0.127012, 0.070551, 0.437952, 0.0903, 0.0903, 0.128757, 0.111522, 0.11128, 0.11128, 0.107351, 0.108818, 0.110813, 0.088823, 0.128886, 0.128886, 0.128886, 0.128886, 0.128886, 0.128886]"
Cc1noc(C)c1-c1nc(C)c(C(C)C)c(Cl)n1,"[-0.38835, 0.29466, -0.381618, -0.084058, 0.334387, -0.421004, -0.255624, 0.424364, -0.450935, 0.336114, -0.407694, -0.12519, 0.114785, -0.363917, -0.364094, 0.277872, -0.111324, -0.432369, 0.140457, 0.138439, 0.141513, 0.149355, 0.154259, 0.148166, 0.144149, 0.135597, 0.13613, 0.052702, 0.11393, 0.110227, 0.10647, 0.106589, 0.109056, 0.116954]"
CC(C)(C[NH+]1CC[NH2+]CC1)c1ccc(Br)s1,"[-0.403622, 0.200756, -0.403622, -0.117522, 0.003409, -0.087854, -0.04185, -0.196435, -0.04185, -0.087854, -0.013258, -0.166052, -0.161279, -0.004202, -0.06775, 0.043934, 0.129596, 0.129596, 0.129596, 0.129596, 0.129596, 0.129596, 0.126479, 0.126479, 0.303845, 0.151241, 0.151241, 0.137808, 0.137808, 0.377759, 0.377759, 0.137808, 0.137808, 0.151241, 0.151241, 0.149536, 0.149424]"
COCc1oc(-c2cc(C)ccc2F)cc1CC#N,"[-0.135762, -0.280903, -0.000147, 0.136164, -0.192356, 0.197748, -0.095139, -0.174844, 0.143239, -0.367891, -0.133931, -0.229787, 0.252505, -0.149241, -0.298149, -0.01233, -0.190515, 0.400772, -0.564355, 0.095778, 0.095778, 0.095778, 0.086096, 0.086096, 0.122815, 0.117525, 0.117525, 0.117525, 0.117459, 0.145762, 0.170201, 0.163294, 0.163294]"
CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C,"[-0.362392, 0.123006, -0.265895, 0.617316, -0.663613, -0.299519, -0.028014, 0.393079, -0.778578, -0.152552, 0.140055, -0.135649, -0.21387, 0.269392, -0.241556, -0.130061, -0.21387, -0.135649, 0.301058, -0.403375, 0.117644, 0.117644, 0.117644, 0.068733, 0.068733, 0.382022, 0.136686, 0.137625, 0.107693, 0.107693, 0.107693, 0.137625, 0.136686, 0.145523, 0.145523, 0.145523]"
[NH3+]CC1(c2ccc(Br)o2)CCOCC1,"[-0.416752, -0.014293, 0.06315, 0.160213, -0.226994, -0.230932, 0.190164, -0.076002, -0.191211, -0.234602, 0.073579, -0.357668, 0.073579, -0.234602, 0.38859, 0.38859, 0.38859, 0.109707, 0.109707, 0.166118, 0.172667, 0.108631, 0.108631, 0.06597, 0.06597, 0.06597, 0.06597, 0.108631, 0.108631]"
COc1ccc(Cn2ncc(I)c2N)cc1C,"[-0.131265, -0.227181, 0.192249, -0.228758, -0.128491, 0.04318, -0.072082, 0.057973, -0.446065, -0.011632, -0.213435, -0.058094, 0.308996, -0.69121, -0.200355, 0.057161, -0.356499, 0.105397, 0.105397, 0.105397, 0.123274, 0.114082, 0.110776, 0.110776, 0.140867, 0.363718, 0.363718, 0.11071, 0.117134, 0.117134, 0.117134]"
C#CC1C[NH+](Cc2ccccc2)CC(C#C)[NH+]1Cc1ccccc1,"[-0.287915, -0.039098, 0.106978, -0.118519, 0.010181, -0.100246, 0.060025, -0.148732, -0.0909, -0.094769, -0.0909, -0.148732, -0.118519, 0.106978, -0.039098, -0.287915, -0.06444, -0.098123, 0.065938, -0.143121, -0.0909, -0.094769, -0.0909, -0.143121, 0.2829, 0.172366, 0.164834, 0.164834, 0.315289, 0.150311, 0.150311, 0.121303, 0.110968, 0.109482, 0.110968, 0.121303, 0.164834, 0.164834, 0.172366, 0.2829, 0.318446, 0.14417, 0.14417, 0.121303, 0.110968, 0.109482, 0.110968, 0.121303]"
Cc1cc2c(cc1I)NCC2,"[-0.365033, 0.106618, -0.198868, 0.031562, 0.191525, -0.239021, 0.005526, -0.122777, -0.495142, 0.028006, -0.184179, 0.11718, 0.11718, 0.11718, 0.123079, 0.133903, 0.313153, 0.065898, 0.065898, 0.094156, 0.094156]"
CC(C)C[C@@H]1N=C(c2ccccc2)N(C2CC2)C1=[NH2+],"[-0.369314, 0.138309, -0.369314, -0.199208, 0.069844, -0.507141, 0.344128, -0.009019, -0.113813, -0.088251, -0.083285, -0.088251, -0.113813, -0.164306, 0.090339, -0.244378, -0.244378, 0.432619, -0.553461, 0.106312, 0.106312, 0.106312, 0.039809, 0.106312, 0.106312, 0.106312, 0.099091, 0.099091, 0.142298, 0.125519, 0.115688, 0.113765, 0.115688, 0.125519, 0.104626, 0.132446, 0.132446, 0.132446, 0.132446, 0.411971, 0.411971]"
[P@]1(=O)(O)OC[C@H](Cn2c(=O)nc(N)nc2)OC1,"[1.299969, -0.815406, -0.688016, -0.430665, 0.019854, 0.140125, -0.101787, -0.153741, 0.657458, -0.619778, -0.675406, 0.655739, -0.649889, -0.543607, 0.281409, -0.255988, -0.259199, 0.467578, 0.096667, 0.096667, 0.075736, 0.116301, 0.116301, 0.376489, 0.376489, 0.119794, 0.148454, 0.148454]"
Cc1cc(C)c(C[NH+](CC[NH3+])C(C)(C)C)c(C)c1,"[-0.372575, 0.17654, -0.238322, 0.124382, -0.388295, -0.06887, -0.085225, -0.066621, -0.092148, 0.006227, -0.428447, 0.361746, -0.428531, -0.428531, -0.428531, 0.124382, -0.388295, -0.238322, 0.119236, 0.119236, 0.119236, 0.115184, 0.128686, 0.128686, 0.128686, 0.132695, 0.132695, 0.264019, 0.138844, 0.138844, 0.12176, 0.12176, 0.402568, 0.402568, 0.402568, 0.137881, 0.137881, 0.137881, 0.137881, 0.137881, 0.137881, 0.137881, 0.137881, 0.137881, 0.128686, 0.128686, 0.128686, 0.115184]"
CN1C(=O)C([NH3+])N=C(c2ccccc2)c2ccccc21,"[-0.222226, -0.10234, 0.452965, -0.587857, 0.189883, -0.463819, -0.43284, 0.233144, 0.011468, -0.119351, -0.09262, -0.083607, -0.09262, -0.119351, -0.069746, -0.093172, -0.09805, -0.060537, -0.170633, 0.138901, 0.12689, 0.12689, 0.12689, 0.132941, 0.40397, 0.40397, 0.40397, 0.113533, 0.113287, 0.108685, 0.113287, 0.113533, 0.119421, 0.11681, 0.122031, 0.136299]"
OCC(O)C(O)C(O)c1cnn(Cc2ccccc2)n1,"[-0.633058, 0.042791, 0.1436, -0.651349, 0.142955, -0.613941, 0.1411, -0.585577, 0.096877, -0.074364, -0.357064, 0.298642, -0.116709, 0.076499, -0.145811, -0.091721, -0.103254, -0.091721, -0.145811, -0.364904, 0.44813, 0.068277, 0.068277, 0.053603, 0.447021, 0.077932, 0.420655, 0.064827, 0.431149, 0.155724, 0.125091, 0.125091, 0.110076, 0.109029, 0.108833, 0.109029, 0.110076]"
CC(C)(C(=O)[O-])n1c(C(F)(F)F)nc2cc(Cl)cnc12,"[-0.401102, 0.198113, -0.401102, 0.650892, -0.784388, -0.790292, -0.096475, 0.11647, 0.736936, -0.235957, -0.235957, -0.235957, -0.472531, 0.145884, -0.161387, 0.099108, -0.12026, 0.039112, -0.340155, 0.233651, 0.127278, 0.127278, 0.127278, 0.127278, 0.127278, 0.127278, 0.173188, 0.118542]"
CSc1c(OC2CC2)ccnc1C(=O)N(C)C,"[-0.354156, -0.04279, -0.127825, 0.284454, -0.214526, 0.160129, -0.267371, -0.267371, -0.270502, 0.142968, -0.451453, 0.104623, 0.444679, -0.676398, -0.048562, -0.22227, -0.22227, 0.145654, 0.145654, 0.145654, 0.087977, 0.131102, 0.131102, 0.131102, 0.131102, 0.154637, 0.10306, 0.120266, 0.120266, 0.120266, 0.120266, 0.120266, 0.120266]"
CCN(C)c1nc(-c2cccc(F)c2)c2c(N)n(C)nc2n1,"[-0.351861, 0.023737, -0.116672, -0.220576, 0.49797, -0.508218, 0.307645, 0.052237, -0.162725, -0.05152, -0.235997, 0.309795, -0.168606, -0.274259, -0.299934, 0.351275, -0.647802, 0.122676, -0.241237, -0.610826, 0.357955, -0.624343, 0.111215, 0.111215, 0.111215, 0.068838, 0.068838, 0.107623, 0.107623, 0.107623, 0.126162, 0.119216, 0.150419, 0.162639, 0.372706, 0.372706, 0.131083, 0.131083, 0.131083]"
CCOC(=O)c1sc(-c2ccco2)c(CC)c1N,"[-0.364854, 0.12723, -0.300103, 0.599937, -0.644351, -0.328445, 0.002578, -0.06652, 0.187613, -0.225833, -0.200948, 0.032298, -0.17425, -0.034392, -0.093833, -0.322322, 0.282305, -0.606674, 0.117121, 0.117121, 0.117121, 0.065172, 0.065172, 0.164982, 0.15096, 0.131768, 0.085841, 0.085841, 0.104315, 0.104315, 0.104315, 0.35826, 0.35826]"
O=C(NNc1[nH]c(-c2ccccc2)cc1C#N)CC,"[-0.637993, 0.580837, -0.312536, -0.277325, 0.293585, -0.317633, 0.130776, 0.04099, -0.140847, -0.096766, -0.106567, -0.092701, -0.143071, -0.264928, -0.172113, 0.376401, -0.620526, -0.21916, -0.307354, 0.34838, 0.307745, 0.363622, 0.114137, 0.108545, 0.104928, 0.108545, 0.114137, 0.156995, 0.12243, 0.12243, 0.105013, 0.105013, 0.105013]"
CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1,"[-0.322672, -0.069428, -0.202201, 0.183275, 0.009123, -0.362176, 0.412563, -0.192336, 0.176828, 0.118333, -0.517238, 0.172015, -0.407424, -0.057459, -0.108456, -0.157744, 0.162915, -0.378697, -0.157744, -0.108456, -0.390073, 0.0986, 0.0986, 0.0986, 0.065036, 0.065036, 0.08433, 0.08433, 0.063759, 0.081657, 0.081657, 0.139225, 0.139225, 0.156031, 0.143938, 0.107546, 0.11196, 0.119339, 0.119339, 0.119339, 0.11196, 0.107546]"
O=C(C(c1ccccc1)n1nnc(-c2ccccc2)n1)N1CCOCC1,"[-0.626948, 0.485923, -0.087145, 0.044166, -0.133145, -0.085844, -0.095487, -0.085844, -0.133145, 0.267093, -0.128056, -0.32521, 0.278304, 0.007301, -0.109627, -0.093327, -0.08562, -0.093327, -0.109627, -0.353233, -0.149965, -0.071811, 0.039649, -0.343569, 0.039649, -0.071811, 0.158182, 0.117529, 0.113134, 0.112254, 0.113134, 0.117529, 0.110505, 0.115847, 0.111586, 0.115847, 0.110505, 0.101084, 0.101084, 0.080067, 0.080067, 0.080067, 0.080067, 0.101084, 0.101084]"
S=C1N(C=C(C(=O)OCC)C(=O)OCC)CCN1,"[-0.65825, 0.395229, -0.060609, 0.11545, -0.344035, 0.635851, -0.61056, -0.288983, 0.12397, -0.366441, 0.620289, -0.631356, -0.283115, 0.12904, -0.366226, -0.047986, 0.011808, -0.292585, 0.105284, 0.073186, 0.078399, 0.124841, 0.120993, 0.119377, 0.070225, 0.069015, 0.117961, 0.11753, 0.12046, 0.100042, 0.116616, 0.1012, 0.09752, 0.385862]"
COc1nc2ccccc2nc1SCC(=O)NCc1ccco1,"[-0.125702, -0.207765, 0.36508, -0.457413, 0.176527, -0.172329, -0.084015, -0.094129, -0.163376, 0.148562, -0.338751, 0.090213, -0.043562, -0.292434, 0.614517, -0.660222, -0.398336, -0.035435, 0.180768, -0.256827, -0.205151, 0.011624, -0.181567, 0.111614, 0.111614, 0.111614, 0.123161, 0.114188, 0.114188, 0.126689, 0.15944, 0.15944, 0.353391, 0.105884, 0.105884, 0.159294, 0.14694, 0.126382]"
Cc1nn(-c2ccccc2)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1C#N,"[-0.394775, 0.273785, -0.413447, 0.115112, 0.127151, -0.163725, -0.072257, -0.092841, -0.072257, -0.163725, 0.117463, -0.094032, -0.101472, 0.03136, -0.088833, -0.07457, 0.564228, -0.627559, -0.450775, 0.650247, -0.643738, -0.195929, 0.355013, -0.520531, 0.145045, 0.145045, 0.145045, 0.140819, 0.117613, 0.116031, 0.117613, 0.140819, 0.145999, 0.145999, 0.166579, 0.409503]"
Cc1n[nH]c(C)c1NC(=O)CSc1ncc(C(C)(C)C)s1,"[-0.374656, 0.177567, -0.469683, -0.141805, 0.176316, -0.384949, -0.020383, -0.367392, 0.605531, -0.657654, -0.290092, -0.021277, 0.127487, -0.406388, -0.028192, -0.039631, 0.252502, -0.385815, -0.385815, -0.385815, 0.034763, 0.131048, 0.131048, 0.131048, 0.364435, 0.134546, 0.134546, 0.134546, 0.358647, 0.153792, 0.153792, 0.126472, 0.114607, 0.114607, 0.114607, 0.114607, 0.114607, 0.114607, 0.114607, 0.114607, 0.114607]"
Cc1nc(C2C=CC[NH2+]2)n(-c2ccc(Cl)cc2C)n1,"[-0.419984, 0.422343, -0.539442, 0.228495, 0.07904, -0.175608, -0.112132, 0.004774, -0.192619, 0.094788, 0.054698, -0.130374, -0.158517, 0.166798, -0.13584, -0.214165, 0.133274, -0.369165, -0.432212, 0.148781, 0.148781, 0.148781, 0.131965, 0.158585, 0.153749, 0.12197, 0.12197, 0.367547, 0.367547, 0.148222, 0.147493, 0.145567, 0.128297, 0.128297, 0.128297]"
O=c1onc(-c2ncccn2)n1CC=Cc1ccccc1,"[-0.605122, 0.65244, -0.133224, -0.296465, 0.219428, 0.331177, -0.383578, 0.15518, -0.166888, 0.15518, -0.383578, -0.165966, -0.010701, -0.135885, -0.13095, 0.098688, -0.147443, -0.095654, -0.108037, -0.095654, -0.147443, 0.126571, 0.159287, 0.126571, 0.110812, 0.110812, 0.09922, 0.116705, 0.112935, 0.106487, 0.105671, 0.106487, 0.112935]"
CN1C(=O)C(CC(=O)NCCF)(Cc2ccccc2)c2ccccc21,"[-0.2086, -0.100084, 0.458109, -0.585396, 0.036576, -0.306984, 0.601156, -0.716813, -0.4084, -0.038443, 0.080856, -0.215053, -0.212259, 0.101118, -0.148922, -0.094306, -0.115385, -0.094306, -0.148922, -0.038979, -0.111717, -0.124968, -0.08284, -0.188065, 0.125755, 0.121566, 0.121566, 0.121566, 0.136068, 0.136068, 0.363994, 0.098933, 0.098933, 0.070652, 0.070652, 0.102259, 0.102259, 0.106479, 0.104304, 0.105556, 0.104304, 0.106479, 0.122997, 0.106791, 0.110676, 0.124767]"
Cn1cnnc1SC=C(O)N1CCCCCC1,"[-0.236285, 0.041769, 0.081388, -0.397743, -0.38456, 0.203538, -0.040298, -0.521763, 0.448864, -0.539209, -0.163763, -0.009442, -0.142454, -0.1268, -0.1268, -0.142454, -0.009442, 0.132163, 0.132163, 0.132163, 0.175239, 0.142258, 0.46724, 0.069094, 0.069094, 0.084, 0.084, 0.067964, 0.067964, 0.067964, 0.067964, 0.084, 0.084, 0.069094, 0.069094]"
S(=O)(=O)(N)c1scc([C@H](O)CCCCCC)c1,"[1.307701, -0.681221, -0.681221, -0.820902, -0.24677, 0.168988, -0.203906, 0.028321, 0.246166, -0.645697, -0.212584, -0.118195, -0.123509, -0.129171, -0.072798, -0.324475, -0.126991, 0.409079, 0.409079, 0.195957, 0.061543, 0.430791, 0.09074, 0.09074, 0.066086, 0.066086, 0.067344, 0.067344, 0.064053, 0.064053, 0.057122, 0.057122, 0.094954, 0.094954, 0.094954, 0.154263]"
Cc1cccc(C(=O)Nc2noc3nc(C)cc(C)c23)c1,"[-0.378405, 0.169646, -0.145385, -0.079984, -0.130201, -0.05854, 0.587014, -0.605795, -0.395345, 0.360403, -0.360788, -0.10557, 0.379582, -0.516008, 0.375094, -0.4149, -0.291873, 0.245714, -0.396382, -0.235863, -0.173196, 0.123253, 0.123253, 0.123253, 0.115604, 0.114841, 0.124099, 0.32297, 0.138683, 0.138683, 0.138683, 0.147924, 0.144552, 0.144552, 0.144552, 0.125877]"
Cc1c(Br)ncn1C(=O)c1ccccc1,"[-0.388289, 0.144759, 0.087677, -0.074302, -0.47752, 0.163967, -0.130084, 0.546777, -0.533455, -0.062565, -0.100828, -0.086117, -0.073448, -0.086117, -0.100828, 0.138719, 0.138719, 0.138719, 0.148853, 0.12743, 0.11772, 0.115065, 0.11772, 0.12743]"
S(SC1(C(=O)ON2C(=O)CCC2=O)CC1)c1ncccc1,"[-0.095598, -0.041113, -0.030517, 0.56094, -0.50429, -0.173548, -0.087584, 0.54867, -0.546979, -0.266221, -0.266221, 0.54867, -0.546979, -0.20949, -0.20949, 0.212703, -0.405892, 0.112045, -0.130639, -0.023624, -0.163704, 0.160179, 0.160179, 0.160179, 0.160179, 0.14077, 0.14077, 0.14077, 0.14077, 0.10208, 0.133896, 0.131413, 0.147679]"
CCC(CC)C(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O,"[-0.325263, -0.086113, -0.123269, -0.086113, -0.325263, 0.569164, -0.570616, -0.19531, -0.097797, -0.051246, -0.321473, 1.168374, -0.565241, -0.565241, -0.150036, -0.058047, -0.152883, 0.207159, -0.387453, -0.152883, -0.058047, 0.641183, -0.623404, 0.105202, 0.105202, 0.105202, 0.074429, 0.074429, 0.10849, 0.074429, 0.074429, 0.105202, 0.105202, 0.105202, 0.168222, 0.170949, 0.133851, 0.13589, 0.13125, 0.13125, 0.13125, 0.13589, 0.133851]"
CC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@H]2c2ccccc2)[C@]13C#N,"[-0.319762, -0.146722, 0.169244, -0.145245, 0.547961, -0.516604, -0.595954, 0.543236, -0.677753, 0.46224, -0.780282, -0.016497, 0.289979, -0.436092, -0.19712, 0.069011, -0.13847, -0.074358, -0.081692, -0.074358, -0.13847, -0.103093, 0.306296, -0.422593, 0.111667, 0.111667, 0.111667, 0.108933, 0.108933, 0.107858, 0.219389, 0.219389, 0.219389, 0.366962, 0.183932, 0.128717, 0.117781, 0.114316, 0.117781, 0.128717]"
S(c1ccccc1)C1=C[C@H]2[C@H](C=C1)N[C](NC(=O)OC)[N]2,"[-0.176794, 0.074487, -0.134148, -0.08783, -0.100958, -0.08783, -0.134148, 0.063745, -0.163848, 0.147428, 0.138384, -0.138654, -0.162633, -0.504545, 0.560063, -0.508632, 0.771725, -0.665386, -0.287131, -0.12244, -0.664034, 0.114031, 0.111699, 0.107085, 0.111699, 0.114031, 0.135045, 0.06551, 0.058021, 0.130565, 0.119178, 0.359901, 0.413213, 0.1144, 0.1144, 0.1144]"
O=C([O-])CCN(C(=O)c1cccs1)c1nc[nH]n1,"[-0.862638, 0.754789, -0.812469, -0.313936, 0.024682, -0.216284, 0.551855, -0.597851, -0.135979, -0.11591, -0.115333, -0.167762, 0.111436, 0.415303, -0.542171, 0.172037, -0.106746, -0.429482, 0.119931, 0.119931, 0.083211, 0.083211, 0.142283, 0.135532, 0.172014, 0.156606, 0.373738]"
CC(C)C1COCCc2c1cn(C)c2Br,"[-0.364939, 0.104581, -0.364939, -0.056808, 0.036209, -0.353454, 0.082199, -0.17308, -0.080029, -0.065635, -0.178192, 0.067125, -0.228591, 0.017611, -0.094089, 0.103834, 0.103834, 0.103834, 0.048019, 0.103834, 0.103834, 0.103834, 0.067239, 0.060197, 0.060197, 0.063685, 0.063685, 0.084626, 0.084626, 0.13476, 0.120664, 0.120664, 0.120664]"
O=C([O-])C1CCCC(=O)N1c1cc(Cl)ccc1Cl,"[-0.786142, 0.672369, -0.835816, -0.021479, -0.160499, -0.094238, -0.263695, 0.579327, -0.681554, -0.193229, 0.146021, -0.219675, 0.160635, -0.137598, -0.149531, -0.127673, 0.059163, -0.080839, 0.09627, 0.09164, 0.09164, 0.080895, 0.080895, 0.122726, 0.122726, 0.156114, 0.143524, 0.148021]"
CC(C)Cc1c2sc(=O)[nH]c2nc2c1c(=O)[nH]n2C(C)C,"[-0.365827, 0.138118, -0.365827, -0.210321, 0.173782, -0.161666, -0.021646, 0.527267, -0.579075, -0.391678, 0.378158, -0.460269, 0.294877, -0.26066, 0.533269, -0.66218, -0.360309, -0.053876, 0.207416, -0.389116, -0.389116, 0.104683, 0.104683, 0.104683, 0.044717, 0.104683, 0.104683, 0.104683, 0.103693, 0.103693, 0.406858, 0.369463, 0.048296, 0.118977, 0.118977, 0.118977, 0.118977, 0.118977, 0.118977]"
OC1COCC1Nc1cc(C(F)(F)F)ccc1F,"[-0.638268, 0.19904, -0.010342, -0.355375, 0.018247, 0.06352, -0.412651, 0.135481, -0.187354, -0.140738, 0.768206, -0.259317, -0.259317, -0.259317, -0.116883, -0.207544, 0.195027, -0.141787, 0.448907, 0.060064, 0.073687, 0.073687, 0.064791, 0.064791, 0.063167, 0.331552, 0.147875, 0.125656, 0.155198]"
COC(=O)CCC1=C(C)C(=Cc2[nH]cc(CC[NH3+])c2C)N=C1,"[-0.126221, -0.269604, 0.666484, -0.621581, -0.293821, -0.11831, -0.042027, 0.034832, -0.3513, 0.115711, -0.152617, 0.086297, -0.243703, -0.031699, -0.059607, -0.180944, 0.063219, -0.442498, 0.025216, -0.35377, -0.512398, 0.049973, 0.111788, 0.111788, 0.111788, 0.132617, 0.132617, 0.085712, 0.085712, 0.120972, 0.120972, 0.120972, 0.136621, 0.306642, 0.140912, 0.09989, 0.09989, 0.087479, 0.087479, 0.395668, 0.395668, 0.395668, 0.122973, 0.122973, 0.122973, 0.108593]"
CCC(C)N1C(=O)c2ccccc2NC1(C)C1CC1,"[-0.322872, -0.135215, 0.18901, -0.38813, -0.268895, 0.516502, -0.680879, -0.177028, -0.072629, -0.155673, -0.057424, -0.215932, 0.252605, -0.484442, 0.388072, -0.447297, -0.105406, -0.223526, -0.223526, 0.101916, 0.101916, 0.101916, 0.07697, 0.07697, 0.056528, 0.11629, 0.11629, 0.11629, 0.103191, 0.109683, 0.110027, 0.129901, 0.332239, 0.131323, 0.131323, 0.131323, 0.093344, 0.11881, 0.11881, 0.11881, 0.11881]"
CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccco1,"[-0.363506, 0.121562, -0.276086, 0.633537, -0.593399, -0.327699, 0.627518, -0.604982, -0.428116, 0.47884, -0.622027, 0.163106, -0.170377, -0.118995, -0.105323, -0.178088, 0.096117, -0.156925, 0.098105, 0.140289, -0.210688, -0.193578, 0.033627, -0.172062, 0.11989, 0.11989, 0.11989, 0.078562, 0.078562, 0.190483, 0.40718, 0.125352, 0.108214, 0.109903, 0.109347, 0.112883, 0.166718, 0.151458, 0.130816]"
Cc1oc(Br)cc1C1C[NH2+]CC[NH+]1C,"[-0.412551, 0.273914, -0.196612, 0.191317, -0.066589, -0.287403, -0.121161, 0.067113, -0.077975, -0.19522, -0.045715, -0.088926, 0.012546, -0.2548, 0.147505, 0.147505, 0.147505, 0.197036, 0.136045, 0.145958, 0.145958, 0.386993, 0.386993, 0.13863, 0.13863, 0.152618, 0.152618, 0.324882, 0.151061, 0.151061, 0.151061]"
CCNC(=O)c1c(C)oc2c1C1=NC(CC)CN1C=N2,"[-0.356927, 0.090171, -0.391745, 0.588745, -0.695616, -0.205419, 0.281576, -0.412258, -0.209825, 0.372275, -0.188914, 0.35044, -0.616068, 0.162669, -0.12946, -0.324091, -0.087411, -0.061228, 0.229353, -0.545239, 0.111847, 0.111847, 0.111847, 0.069573, 0.069573, 0.346391, 0.148686, 0.148686, 0.148686, 0.06068, 0.07776, 0.07776, 0.102867, 0.102867, 0.102867, 0.105333, 0.105333, 0.146369]"
OC1C/N=C(/c2ccccn2)c2ccccc2OC1,"[-0.647359, 0.21667, -0.061724, -0.394342, 0.207977, 0.179437, -0.144792, -0.033473, -0.134695, 0.099356, -0.397104, -0.081568, -0.109122, -0.114521, -0.066351, -0.208543, 0.219374, -0.309629, 0.003259, 0.446642, 0.046662, 0.083092, 0.083092, 0.109796, 0.125667, 0.1301, 0.091607, 0.118285, 0.116376, 0.113449, 0.144147, 0.084116, 0.084116]"
Cc1ccc(N2CC(C)N3C(=O)c4ccccc4C23)cc1,"[-0.370032, 0.127131, -0.146603, -0.204998, 0.172353, -0.222992, -0.074298, 0.174048, -0.389578, -0.274562, 0.521588, -0.623128, -0.098508, -0.075202, -0.100099, -0.064707, -0.1251, 0.020254, 0.160382, -0.204998, -0.146603, 0.113842, 0.113842, 0.113842, 0.110514, 0.117013, 0.082755, 0.082755, 0.070328, 0.120912, 0.120912, 0.120912, 0.119025, 0.117966, 0.118141, 0.120442, 0.074929, 0.117013, 0.110514]"
Cc1cc(C)c(C)c(-c2nnc(CC[NH3+])s2)c1C,"[-0.363674, 0.097758, -0.216963, 0.097758, -0.363674, 0.070167, -0.367755, -0.109315, 0.183192, -0.301513, -0.292644, 0.21283, -0.232326, 0.076653, -0.435664, 0.035849, 0.070167, -0.367755, 0.118093, 0.118093, 0.118093, 0.111856, 0.118093, 0.118093, 0.118093, 0.120462, 0.120462, 0.120462, 0.144915, 0.144915, 0.090697, 0.090697, 0.397501, 0.397501, 0.397501, 0.120462, 0.120462, 0.120462]"
O=C1N(C)C(=O)CC(C[C@@H](O)[C@@H]2[C@@H](O)CCCC2)C1,"[-0.615604, 0.583344, -0.165573, -0.211035, 0.58726, -0.617247, -0.330251, 0.077287, -0.23972, 0.243496, -0.617656, -0.129426, 0.240158, -0.654781, -0.205701, -0.121192, -0.127403, -0.148353, -0.323547, 0.122907, 0.122907, 0.122907, 0.140216, 0.140216, 0.065219, 0.097819, 0.097819, 0.046834, 0.424634, 0.074167, 0.034214, 0.40328, 0.082563, 0.082563, 0.069056, 0.069056, 0.072245, 0.072245, 0.077322, 0.077322, 0.140216, 0.140216]"
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,"[-0.634106, 0.605823, -0.303314, 0.202003, -0.035559, -0.18593, 0.34665, -0.657514, -0.034884, -0.396767, 0.369169, -0.438701, 0.447702, -0.678051, -0.278289, -0.302337, -0.134131, -0.057696, -0.235022, 0.366769, -0.54387, -0.25238, -0.053816, 0.059427, 0.10068, 0.119177, 0.446, 0.085722, 0.085722, 0.038905, 0.0429, 0.438859, 0.116599, 0.116599, 0.119219, 0.119219, 0.117095, 0.147102, 0.46683, 0.147102, 0.117095]"
BrC/C=C/C[C@@]1(C(=O)OCC)C(=O)c2c(cccc2)C1,"[-0.228627, -0.062063, -0.103183, -0.076268, -0.163197, -0.089847, 0.604306, -0.607615, -0.265943, 0.122907, -0.363684, 0.431051, -0.535744, -0.116325, 0.126186, -0.153662, -0.046233, -0.106201, -0.064595, -0.217367, 0.126403, 0.126403, 0.113925, 0.108188, 0.102902, 0.102902, 0.073869, 0.073869, 0.119737, 0.119737, 0.119737, 0.130786, 0.117158, 0.116819, 0.120085, 0.121793, 0.121793]"
Cc1ccsc1C1(C(=O)N2CCC(O)(C(=O)[O-])CC2)CC1(C)C,"[-0.357721, 0.1003, -0.186877, -0.193377, 0.03116, -0.071628, -0.055333, 0.483301, -0.648822, -0.167902, -0.004354, -0.22804, 0.225726, -0.626868, 0.639513, -0.797261, -0.803759, -0.22804, -0.004354, -0.303785, 0.230074, -0.377872, -0.377872, 0.120875, 0.120875, 0.120875, 0.133891, 0.159837, 0.07862, 0.07862, 0.102649, 0.102649, 0.403885, 0.102649, 0.102649, 0.07862, 0.07862, 0.132678, 0.132678, 0.112187, 0.112187, 0.112187, 0.112187, 0.112187, 0.112187]"
O=C([C@@](O)(c1ccccc1)C1CCC1)C[N@@H+]1CC[N@@H+](CC(=C)C)CC1,"[-0.440062, 0.422757, 0.173767, -0.598734, 0.023759, -0.13247, -0.096191, -0.102276, -0.092504, -0.132769, -0.045133, -0.160978, -0.122473, -0.167931, -0.190243, 0.009252, -0.076005, -0.081021, 0.011022, -0.125035, 0.180208, -0.386403, -0.393321, -0.078213, -0.075529, 0.440677, 0.110833, 0.109523, 0.10733, 0.10542, 0.108169, 0.074574, 0.07622, 0.083183, 0.074983, 0.073351, 0.07265, 0.083484, 0.172977, 0.166338, 0.346523, 0.147777, 0.163613, 0.134919, 0.14579, 0.321489, 0.136116, 0.139799, 0.147937, 0.146032, 0.128915, 0.129083, 0.134232, 0.150532, 0.16046, 0.141183, 0.142415]"
[NH3+]C(C(=O)[O-])c1c(F)cc(F)c(C(F)(F)F)c1F,"[-0.440031, 0.045578, 0.666072, -0.768481, -0.788039, -0.217793, 0.332828, -0.114661, -0.367964, 0.378731, -0.13067, -0.395747, 0.809409, -0.252904, -0.252501, -0.250982, 0.325336, -0.119002, 0.385683, 0.403873, 0.388502, 0.143043, 0.219721]"
COc1ccc(C2N(C)c3ccccc3-c3nc4ccccc4n32)cc1,"[-0.131846, -0.245597, 0.272426, -0.226889, -0.089721, -0.009784, 0.183681, -0.226976, -0.21597, 0.160979, -0.182675, -0.071396, -0.115869, -0.092233, -0.081407, 0.312034, -0.588655, 0.15681, -0.173032, -0.113784, -0.106374, -0.173835, 0.10584, -0.147433, -0.089721, -0.226889, 0.107411, 0.107411, 0.107411, 0.133929, 0.114393, 0.061028, 0.105774, 0.105774, 0.105774, 0.131885, 0.113444, 0.115192, 0.108563, 0.124072, 0.107526, 0.109757, 0.110651, 0.114393, 0.133929]"
Ic1[nH]nnc1-c1ccccc1,"[0.01424, 0.033749, -0.110584, -0.139916, -0.3272, 0.083695, 0.04852, -0.137172, -0.087646, -0.096232, -0.091245, -0.12901, 0.386101, 0.108258, 0.109765, 0.109651, 0.11145, 0.113574]"
CC1c2cccn2CCN1c1nc(C(C)(C)C)nc2c1cnn2C,"[-0.391169, 0.117724, 0.058689, -0.282424, -0.246143, -0.127333, 0.024343, -0.059269, -0.04219, -0.123003, 0.351939, -0.504988, 0.394097, 0.191719, -0.375664, -0.375664, -0.375664, -0.538317, 0.27114, -0.219605, 0.00066, -0.401436, 0.148016, -0.241396, 0.1219, 0.1219, 0.1219, 0.087854, 0.144676, 0.133935, 0.13153, 0.107231, 0.107231, 0.089025, 0.089025, 0.108006, 0.108006, 0.108006, 0.108006, 0.108006, 0.108006, 0.108006, 0.108006, 0.108006, 0.13552, 0.127384, 0.127384, 0.127384]"
CCn1ccnc(N2CCOCC2)c1=Nc1ccc(OC)cc1,"[-0.351474, 0.018173, -0.046708, -0.080699, -0.05472, -0.44188, 0.249952, -0.170412, -0.067702, 0.054521, -0.365734, 0.054521, -0.067702, 0.246454, -0.453425, 0.199091, -0.156668, -0.218964, 0.243913, -0.259481, -0.128173, -0.218964, -0.156668, 0.115635, 0.115635, 0.115635, 0.079953, 0.079953, 0.127723, 0.106298, 0.082384, 0.082384, 0.071305, 0.071305, 0.071305, 0.071305, 0.082384, 0.082384, 0.122479, 0.128541, 0.105041, 0.105041, 0.105041, 0.128541, 0.122479]"
COc1c(Br)cc(C(C)O)c(OC)c1OC,"[-0.130294, -0.234997, 0.100662, -0.004993, -0.107491, -0.190063, -0.075909, 0.293126, -0.40812, -0.653301, 0.118692, -0.196879, -0.130163, 0.05256, -0.186047, -0.133615, 0.108187, 0.094015, 0.099696, 0.138769, 0.048927, 0.117013, 0.123069, 0.125041, 0.430253, 0.101124, 0.098077, 0.097487, 0.105775, 0.097611, 0.101792]"
[NH3+]C1(c2c(F)c(F)c(F)c(F)c2F)CCCC1,"[-0.50455, 0.31453, -0.188111, 0.170142, -0.100212, 0.070097, -0.095324, 0.118452, -0.087918, 0.070097, -0.095324, 0.170142, -0.100212, -0.221506, -0.117039, -0.117039, -0.221506, 0.397467, 0.397467, 0.397467, 0.109276, 0.109276, 0.076443, 0.076443, 0.076443, 0.076443, 0.109276, 0.109276]"
CCOC(=O)C1(O)c2ccccc2NC(=O)N1C,"[-0.365199, 0.122924, -0.263905, 0.528666, -0.575481, 0.307687, -0.610979, -0.131371, -0.091641, -0.125617, -0.071621, -0.197334, 0.230974, -0.459779, 0.660675, -0.714256, -0.246923, -0.208675, 0.121416, 0.121416, 0.121416, 0.07866, 0.07866, 0.461001, 0.11181, 0.111856, 0.113555, 0.13717, 0.394161, 0.120245, 0.120245, 0.120245]"
CCCC(C)(C#N)NC(=O)c1cccc(-n2cccn2)n1,"[-0.322761, -0.06925, -0.212138, 0.294391, -0.421137, 0.303094, -0.508898, -0.449258, 0.537507, -0.622251, 0.135945, -0.179063, 0.001495, -0.20177, 0.318603, 0.116465, -0.042545, -0.230059, 0.029714, -0.37807, -0.429587, 0.102308, 0.102308, 0.102308, 0.071419, 0.071419, 0.110922, 0.110922, 0.14217, 0.14217, 0.14217, 0.37548, 0.149072, 0.136581, 0.133713, 0.140491, 0.160846, 0.135279]"
CC(C)CN(C)c1ncc(Br)cc1N,"[-0.367543, 0.107229, -0.358072, -0.056479, -0.204773, -0.214924, 0.215175, -0.40817, -0.013481, 0.074841, -0.136643, -0.225164, 0.213161, -0.667291, 0.102735, 0.102735, 0.102735, 0.046547, 0.102735, 0.102735, 0.102735, 0.06029, 0.06029, 0.100469, 0.100469, 0.100469, 0.101728, 0.154762, 0.350351, 0.350351]"
[NH3+]C(c1cccc2ncn(-c3ccccc3)c12)C1CC1,"[-0.468696, 0.155186, -0.033313, -0.147981, -0.104959, -0.157691, 0.16215, -0.553155, 0.16103, -0.066242, 0.154697, -0.154746, -0.077195, -0.091881, -0.079377, -0.171723, 0.043356, -0.077731, -0.22188, -0.23589, 0.396493, 0.396493, 0.396493, 0.056468, 0.133703, 0.113736, 0.12897, 0.156506, 0.135868, 0.116969, 0.11392, 0.116969, 0.135868, 0.105165, 0.115605, 0.115605, 0.115605, 0.115605]"
CC(C)c1cc(=O)n2c(c1C(C)[NH3+])N(C)CCC2,"[-0.354408, 0.068495, -0.354408, 0.128225, -0.357955, 0.515705, -0.720947, -0.117719, 0.262442, -0.220306, 0.225016, -0.410105, -0.473882, -0.176832, -0.220268, -0.031117, -0.180017, -0.008263, 0.111274, 0.111274, 0.111274, 0.06054, 0.111274, 0.111274, 0.111274, 0.141978, 0.079469, 0.13418, 0.13418, 0.13418, 0.393441, 0.393441, 0.393441, 0.108761, 0.108761, 0.108761, 0.089234, 0.089234, 0.101696, 0.101696, 0.092853, 0.092853]"
CCC(C)NC(=O)c1c(Cl)nc(C)c(Cl)c1C,"[-0.320811, -0.134438, 0.223292, -0.39434, -0.431696, 0.568794, -0.672078, -0.199341, 0.289187, -0.113055, -0.455876, 0.301912, -0.408408, -0.022777, -0.073487, 0.169566, -0.381864, 0.102167, 0.102167, 0.102167, 0.07935, 0.07935, 0.051045, 0.11766, 0.11766, 0.11766, 0.349538, 0.139772, 0.139772, 0.139772, 0.139113, 0.139113, 0.139113]"
CC1(C)Cc2nc(C3(N)CC3)sc2C(C)(C)[NH2+]1,"[-0.42917, 0.36484, -0.426495, -0.27166, 0.196708, -0.445305, 0.151962, 0.270159, -0.771521, -0.271928, -0.257108, 0.036243, -0.159804, 0.3607, -0.429025, -0.432133, -0.336479, 0.137242, 0.137242, 0.137242, 0.137242, 0.137242, 0.137242, 0.130785, 0.130785, 0.334885, 0.334885, 0.126887, 0.126887, 0.126887, 0.126887, 0.141769, 0.141769, 0.141769, 0.141769, 0.141769, 0.141769, 0.36853, 0.36853]"
S(=O)(=O)(n1c2sccc2c(CC([O-])=O)c1C)c1ccccc1,"[1.146321, -0.553841, -0.56444, -0.250576, 0.039477, 0.03289, -0.205699, -0.13847, -0.058811, -0.04901, -0.282982, 0.757664, -0.833788, -0.847515, 0.157913, -0.388411, -0.125187, -0.07913, -0.085096, -0.055853, -0.084101, -0.071117, 0.162655, 0.126502, 0.108575, 0.116208, 0.121481, 0.138457, 0.130724, 0.13263, 0.128922, 0.12328, 0.129848, 0.120484]"
O=C(ON(c1ccc(OCC)cc1)C(=O)C)C(C)(C)C,"[-0.577908, 0.578452, -0.189957, -0.082578, 0.094774, -0.121334, -0.22494, 0.26698, -0.280293, 0.11903, -0.369926, -0.203374, -0.136673, 0.597514, -0.598741, -0.487851, 0.143082, -0.376157, -0.383784, -0.372838, 0.135893, 0.135424, 0.068389, 0.06698, 0.117167, 0.119982, 0.117386, 0.135779, 0.133531, 0.167606, 0.163678, 0.169513, 0.120005, 0.113053, 0.125158, 0.114149, 0.115854, 0.121358, 0.11869, 0.119006, 0.12792]"
NC(=O)c1noc(C[NH+]2CCCC2c2nc(-c3ccccc3)no2)n1,"[-0.640076, 0.597179, -0.683265, 0.206968, -0.244521, -0.059054, 0.41582, -0.179345, -0.001928, -0.046824, -0.129767, -0.160222, 0.016518, 0.362023, -0.473024, 0.318347, 0.003349, -0.105966, -0.093313, -0.07751, -0.093313, -0.105966, -0.295334, -0.07479, -0.441386, 0.401921, 0.401921, 0.205807, 0.205807, 0.322798, 0.132378, 0.132378, 0.101499, 0.101499, 0.112867, 0.112867, 0.174039, 0.114611, 0.117585, 0.115226, 0.117585, 0.114611]"
C[NH2+]CC(C)(O)Cc1cccc(Br)c1,"[-0.201534, -0.12895, -0.122635, 0.381762, -0.437546, -0.615584, -0.280086, 0.146981, -0.164175, -0.064821, -0.162587, 0.121231, -0.151791, -0.205145, 0.126869, 0.126869, 0.126869, 0.36233, 0.36233, 0.11738, 0.11738, 0.132994, 0.132994, 0.132994, 0.434112, 0.116406, 0.116406, 0.117134, 0.113899, 0.128078, 0.119836]"
[NH3+]C12CCCN1C=[NH+]c1c2ncn1C1CC(O)C(CO)O1,"[-0.522011, 0.34723, -0.231327, -0.122148, -0.042889, -0.089951, 0.23804, -0.269702, 0.201265, -0.044738, -0.428893, 0.142965, -0.126794, 0.306539, -0.27882, 0.226675, -0.660411, 0.101867, 0.045089, -0.619651, -0.364617, 0.409514, 0.409514, 0.409514, 0.132912, 0.132912, 0.099538, 0.099538, 0.115326, 0.115326, 0.207143, 0.397539, 0.140958, 0.09325, 0.128658, 0.128658, 0.067887, 0.454049, 0.062111, 0.078027, 0.078027, 0.431883]"
CC1=C(C(=O)NCc2snnc2C(C)C)C(C)NC(=O)N1,"[-0.405426, 0.301017, -0.31212, 0.575098, -0.667978, -0.39425, 0.010836, -0.053064, 0.173955, -0.251762, -0.16433, 0.100094, 0.080588, -0.357434, -0.357434, 0.239178, -0.401644, -0.482681, 0.714794, -0.777856, -0.451899, 0.140453, 0.140453, 0.140453, 0.323404, 0.115713, 0.115713, 0.076563, 0.10929, 0.10929, 0.10929, 0.10929, 0.10929, 0.10929, 0.054868, 0.121123, 0.121123, 0.121123, 0.381674, 0.373917]"
O=C1NCC([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN1,"[-0.826625, 0.691, -0.455499, 0.020292, -0.079576, 0.109598, -0.330632, 0.088686, 0.078668, -0.632029, 0.12614, -0.573195, 0.122386, -0.626925, 0.133799, -0.604742, 0.011842, -0.474262, 0.369864, 0.058861, 0.081211, 0.080908, 0.056518, 0.063721, 0.057902, 0.076651, 0.3755, 0.064028, 0.437561, 0.057841, 0.441315, 0.062144, 0.43498, 0.067961, 0.082169, 0.351937]"
COc1ccc2c(c1)CC(CC1(O)C(=O)Nc3ccccc31)C2=O,"[-0.133215, -0.224038, 0.300658, -0.249724, -0.036613, -0.146434, 0.144332, -0.279022, -0.212223, -0.069975, -0.231605, 0.222139, -0.595759, 0.513224, -0.6268, -0.411838, 0.200179, -0.204503, -0.080372, -0.129977, -0.089175, -0.095237, 0.45662, -0.589038, 0.110809, 0.110809, 0.110809, 0.140939, 0.118007, 0.146729, 0.107684, 0.107684, 0.100784, 0.106672, 0.106672, 0.4344, 0.40065, 0.13645, 0.110803, 0.106142, 0.112356]"
O=c1oc2c(cccc2)c(NC2CCCCC2)c1N,"[-0.707959, 0.512565, -0.287265, 0.260251, -0.101522, -0.091888, -0.121218, -0.055835, -0.211496, 0.209639, -0.313951, 0.155354, -0.191169, -0.11955, -0.126362, -0.120422, -0.183458, -0.077086, -0.682907, 0.108386, 0.116585, 0.116702, 0.147135, 0.289371, 0.059834, 0.090281, 0.081336, 0.070393, 0.070191, 0.066863, 0.067972, 0.070689, 0.071524, 0.083379, 0.09038, 0.320304, 0.332955]"
COC(=O)CN(Cc1ccccc1)Cn1nnc2ccccc12,"[-0.123646, -0.246183, 0.631191, -0.626056, -0.185736, -0.137452, -0.078537, 0.071214, -0.146394, -0.102885, -0.115648, -0.102885, -0.146394, 0.026909, 0.057923, -0.157554, -0.354823, 0.125758, -0.140025, -0.10111, -0.071461, -0.152011, 0.07571, 0.112611, 0.112611, 0.112611, 0.123519, 0.123519, 0.092076, 0.092076, 0.095672, 0.103579, 0.103737, 0.103579, 0.095672, 0.118296, 0.118296, 0.132599, 0.115943, 0.112153, 0.131546]"
CC1CC(O)CC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1,"[-0.408457, 0.260658, -0.262995, 0.285135, -0.633733, -0.363077, 0.557404, -0.556764, -0.270823, -0.089777, -0.13836, -0.059693, -0.176195, 0.155635, -0.309362, 0.383173, -0.5441, -0.384198, 0.357442, -0.519783, -0.319092, 0.643048, -0.62895, -0.32634, 0.130009, 0.130009, 0.130009, 0.023703, 0.1113, 0.1113, 0.032465, 0.404423, 0.131628, 0.131628, 0.118649, 0.118649, 0.080489, 0.080489, 0.08975, 0.08975, 0.099246, 0.114526, 0.142257, 0.468992, 0.17432, 0.435612]"
O=C(NCc1ccco1)C1CC12C(=O)N(CC1CC1)c1ccccc12,"[-0.695786, 0.591682, -0.406767, -0.043249, 0.187046, -0.24903, -0.206293, 0.018027, -0.181311, -0.159797, -0.234862, -0.008953, 0.495717, -0.617676, -0.160647, -0.02037, -0.031569, -0.235413, -0.237986, 0.132079, -0.196438, -0.086149, -0.13467, -0.114191, -0.032436, 0.355146, 0.100865, 0.100865, 0.163787, 0.148584, 0.126976, 0.148574, 0.149348, 0.149348, 0.092193, 0.092193, 0.085125, 0.11271, 0.11271, 0.11271, 0.11271, 0.129097, 0.110134, 0.109682, 0.116286]"
Cn1c(C([NH3+])c2ccccc2)nc2ccc(F)c(F)c12,"[-0.22707, 0.010743, 0.245907, 0.071876, -0.446292, 0.030228, -0.140829, -0.087509, -0.093037, -0.087509, -0.140829, -0.522004, 0.152064, -0.146381, -0.217074, 0.166029, -0.13855, 0.099698, -0.120389, -0.01977, 0.128762, 0.128762, 0.128762, 0.148988, 0.399328, 0.399328, 0.399328, 0.125709, 0.111069, 0.112683, 0.111069, 0.125709, 0.134978, 0.156222]"
Cc1cccc(NC(=O)CC(C)c2c(C)n[nH]c2C)c1O,"[-0.369321, 0.03639, -0.154284, -0.124729, -0.178477, 0.10867, -0.410794, 0.622606, -0.70811, -0.320055, 0.114177, -0.368188, -0.185395, 0.202332, -0.381023, -0.499658, -0.145372, 0.205565, -0.384582, 0.1784, -0.505977, 0.125437, 0.125437, 0.125437, 0.112405, 0.107538, 0.124969, 0.349748, 0.119424, 0.119424, 0.053483, 0.11066, 0.11066, 0.11066, 0.128488, 0.128488, 0.128488, 0.357953, 0.131092, 0.131092, 0.131092, 0.435852]"
[NH3+]CCc1csc2nnc(C=Cc3ccccc3)n12,"[-0.429515, 0.057908, -0.2271, 0.197131, -0.270533, 0.115066, 0.213426, -0.392794, -0.378972, 0.304074, -0.207376, -0.069297, 0.084687, -0.145362, -0.093122, -0.101604, -0.085752, -0.132863, -0.105755, 0.395083, 0.395083, 0.395083, 0.102066, 0.102066, 0.116394, 0.116394, 0.219427, 0.147452, 0.12614, 0.114212, 0.108352, 0.107433, 0.108352, 0.114212]"
O=C(NNc1nc2c(c(C)c1)cccc2)[C@@H]1O[C@H]1c1ccc(OC)cc1,"[-0.632794, 0.528339, -0.296513, -0.305367, 0.378913, -0.560375, 0.233149, -0.049191, 0.196225, -0.382896, -0.299662, -0.121054, -0.112063, -0.074458, -0.18282, -0.037338, -0.341554, 0.101468, 0.00819, -0.105243, -0.229266, 0.264489, -0.249655, -0.12549, -0.229266, -0.105243, 0.358954, 0.304871, 0.13169, 0.13169, 0.13169, 0.153022, 0.108578, 0.11282, 0.113402, 0.118169, 0.146673, 0.097678, 0.117929, 0.133948, 0.105494, 0.105494, 0.105494, 0.133948, 0.117929]"
[NH3+]C(c1c(F)cccc1F)c1c(F)cc(F)cc1F,"[-0.462937, 0.193416, -0.220484, 0.285878, -0.147801, -0.253158, -0.019046, -0.252501, 0.283982, -0.14759, -0.241266, 0.317506, -0.139268, -0.387349, 0.373053, -0.151202, -0.384642, 0.318485, -0.137865, 0.3985, 0.3985, 0.3985, 0.13243, 0.156641, 0.128375, 0.156641, 0.201599, 0.201599]"
CC(O)(C#Cc1ccccc1)C[NH2+]CC(=O)NCC(=O)[O-],"[-0.449615, 0.431092, -0.612579, -0.199999, -0.109098, 0.124373, -0.134732, -0.094799, -0.094356, -0.094799, -0.134732, -0.103222, -0.14928, -0.160722, 0.57644, -0.687795, -0.369359, -0.144972, 0.72392, -0.83347, -0.78815, 0.139252, 0.139252, 0.139252, 0.451714, 0.118911, 0.113737, 0.110432, 0.113737, 0.118911, 0.133635, 0.133635, 0.357287, 0.357287, 0.156776, 0.156776, 0.328977, 0.118143, 0.118143]"
O=C(Cn1cccn1)Nc1c(F)cc(Cl)cc1Cl,"[-0.655004, 0.591185, -0.215693, 0.184041, -0.067073, -0.239593, 0.011169, -0.432973, -0.420488, 0.030586, 0.263563, -0.130107, -0.289318, 0.204512, -0.1065, -0.243427, 0.116569, -0.07467, 0.150545, 0.150545, 0.156025, 0.150397, 0.130738, 0.383185, 0.183175, 0.168612]"
Clc1cc2c(nc(OCCC[NH3+])c3c2[nH]nc3C)cc1,"[-0.147464, 0.146412, -0.190131, -0.038221, 0.218764, -0.567765, 0.442672, -0.235525, 0.071542, -0.199779, 0.052343, -0.455343, -0.248011, 0.160655, -0.122868, -0.402986, 0.265794, -0.389938, -0.148067, -0.143704, 0.153928, 0.070763, 0.071948, 0.101785, 0.103347, 0.095418, 0.096747, 0.402687, 0.398376, 0.406653, 0.364116, 0.132307, 0.136118, 0.136119, 0.126611, 0.134701]"
Cn1cc(C(=O)c2ccsc2)c(=O)n(C)c1=O,"[-0.222231, -0.061855, 0.097456, -0.283447, 0.477033, -0.561416, -0.061206, -0.122939, -0.187707, 0.148441, -0.179096, 0.529679, -0.607634, -0.165319, -0.206927, 0.597258, -0.631632, 0.133704, 0.133704, 0.133704, 0.172569, 0.133765, 0.174388, 0.176416, 0.127764, 0.127764, 0.127764]"
S(=O)(=O)(N1C(c2ccc(C)cc2)c2[nH]c3c(cccc3)c2CC1)C,"[1.264682, -0.659678, -0.661343, -0.350159, 0.046633, 0.042987, -0.139939, -0.16417, 0.157539, -0.375455, -0.155587, -0.134019, 0.097055, -0.326674, 0.168172, -0.043667, -0.143197, -0.152455, -0.124412, -0.206439, -0.093728, -0.155514, -0.010729, -0.558188, 0.09892, 0.113624, 0.110832, 0.117196, 0.119011, 0.118778, 0.110007, 0.101327, 0.360552, 0.108065, 0.101552, 0.10269, 0.126355, 0.097706, 0.07813, 0.089256, 0.086522, 0.216439, 0.206603, 0.214721]"
CCC1(CC)Cc2ccccc2C2=NC(NCCO)=[NH+]C(=O)C12,"[-0.323451, -0.137724, 0.147609, -0.137724, -0.323451, -0.244323, 0.115897, -0.15409, -0.047335, -0.108302, -0.086539, -0.058931, 0.354476, -0.465555, 0.585228, -0.305855, -0.026954, 0.106294, -0.625358, -0.474434, 0.619842, -0.508058, -0.283971, 0.10337, 0.10337, 0.10337, 0.07563, 0.07563, 0.07563, 0.07563, 0.10337, 0.10337, 0.10337, 0.109809, 0.109809, 0.126297, 0.114065, 0.120202, 0.120472, 0.378426, 0.093749, 0.093749, 0.07011, 0.07011, 0.442393, 0.406239, 0.204539]"
CC(C(N)=O)N(C)C(=O)CCc1cc(F)ccc1Br,"[-0.379562, 0.029266, 0.608332, -0.670961, -0.731623, -0.128692, -0.233989, 0.545555, -0.66171, -0.260454, -0.148849, 0.101548, -0.279854, 0.305103, -0.167573, -0.223968, -0.104466, 0.031804, -0.123669, 0.127863, 0.129488, 0.127821, 0.091884, 0.385914, 0.396296, 0.11468, 0.128413, 0.118394, 0.133581, 0.107029, 0.082943, 0.100247, 0.162256, 0.154034, 0.132919]"
[NH3+]Cc1ccc(-c2ccc3c(c2)OCCCO3)[nH]c1=O,"[-0.436405, 0.040993, -0.119247, -0.057598, -0.246963, 0.235605, 0.013311, -0.134074, -0.186946, 0.148876, 0.147967, -0.22173, -0.280733, 0.073185, -0.210562, 0.070975, -0.279653, -0.337515, 0.528771, -0.723439, 0.398502, 0.398502, 0.398502, 0.107152, 0.107152, 0.144802, 0.142371, 0.125472, 0.139811, 0.138985, 0.077075, 0.077075, 0.098548, 0.098548, 0.077075, 0.077075, 0.368536]"
CCC(C#N)CC(=O)Nc1ccccc1OC(C)C,"[-0.321689, -0.096853, 0.006703, 0.345275, -0.542852, -0.310252, 0.617237, -0.692492, -0.419265, 0.109811, -0.158758, -0.128639, -0.07127, -0.230795, 0.185314, -0.28215, 0.296455, -0.397903, -0.408591, 0.108939, 0.108939, 0.108939, 0.086024, 0.086024, 0.121782, 0.131975, 0.131975, 0.364828, 0.12923, 0.108346, 0.108839, 0.135798, 0.044383, 0.120782, 0.120782, 0.120782, 0.120782, 0.120782, 0.120782]"
O=C1NC(O)(C(F)(F)F)CC1c1cccs1,"[-0.658, 0.600624, -0.471711, 0.321291, -0.634299, 0.65376, -0.236358, -0.236358, -0.236358, -0.266859, -0.114192, 0.009466, -0.179933, -0.117168, -0.193048, 0.044037, 0.386828, 0.469952, 0.138515, 0.138515, 0.151255, 0.139477, 0.128055, 0.162512]"
COc1ccc(-c2cnc(C([NH3+])C(C)C)o2)c(OC)c1,"[-0.126402, -0.236551, 0.299889, -0.260593, -0.077174, -0.134665, 0.179756, -0.106051, -0.468119, 0.334115, 0.056348, -0.455005, 0.076869, -0.372798, -0.372798, -0.20292, 0.267243, -0.192871, -0.135238, -0.384374, 0.109348, 0.109348, 0.109348, 0.134318, 0.11636, 0.142844, 0.137209, 0.400729, 0.400729, 0.400729, 0.069548, 0.116048, 0.116048, 0.116048, 0.116048, 0.116048, 0.116048, 0.111912, 0.111912, 0.111912, 0.148799]"
[NH3+]C1[NH2+]Cc2[nH]c3cc(Br)cc(Cl)c3c21,"[-0.485632, 0.294441, -0.237303, -0.070954, 0.191653, -0.287961, 0.20196, -0.242322, 0.130873, -0.131203, -0.236872, 0.126017, -0.091112, -0.081901, -0.225047, 0.400832, 0.400832, 0.400832, 0.137667, 0.390865, 0.390865, 0.157495, 0.157495, 0.388825, 0.165697, 0.15396]"
CCCCS(=O)(=O)N1CC(C[NH3+])OCC1(C)C,"[-0.328657, -0.066219, -0.09814, -0.331972, 1.214044, -0.66021, -0.65645, -0.365877, -0.087241, 0.161247, -0.026529, -0.419395, -0.319725, -0.012749, 0.298886, -0.422517, -0.428003, 0.102176, 0.102176, 0.102176, 0.073091, 0.073091, 0.081843, 0.081843, 0.166622, 0.166622, 0.099853, 0.099853, 0.057334, 0.112916, 0.112916, 0.393269, 0.393269, 0.393269, 0.089336, 0.089336, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419]"
COc1cccc2nc(C)cc(CC(C)(C)C[NH3+])c12,"[-0.1374, -0.179858, 0.241838, -0.267148, -0.042025, -0.226975, 0.236966, -0.537787, 0.362448, -0.409548, -0.278306, 0.176117, -0.23852, 0.202011, -0.403745, -0.400278, -0.024229, -0.437509, -0.141359, 0.107683, 0.107683, 0.107683, 0.127239, 0.11485, 0.112707, 0.131746, 0.131746, 0.131746, 0.134345, 0.102305, 0.102305, 0.117045, 0.117045, 0.117045, 0.117045, 0.117045, 0.117045, 0.100807, 0.100807, 0.396462, 0.396462, 0.396462]"
CCC1Oc2c(Cl)c(N)cc(Cl)c2NC1=O,"[-0.317491, -0.12264, 0.083543, -0.240009, 0.132677, -0.087539, -0.087419, 0.276764, -0.661285, -0.31251, 0.087013, -0.103016, 0.019787, -0.368003, 0.542866, -0.660693, 0.103722, 0.103722, 0.103722, 0.086837, 0.086837, 0.097442, 0.360073, 0.360073, 0.157336, 0.358188]"
NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1,"[-0.661069, 0.490363, -0.634584, 0.223253, -0.159373, -0.137434, 0.138884, -0.153181, -0.179279, -0.061167, 0.233154, 0.013826, -0.120247, -0.092487, -0.091212, -0.092487, -0.120247, -0.421679, -0.094186, 0.383238, 0.383238, 0.126948, 0.136039, 0.135169, 0.106102, 0.11031, 0.109427, 0.11031, 0.106102, 0.106135, 0.106135]"
COC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1,"[-0.13428, -0.215852, 0.623544, -0.618595, -0.168667, 0.077927, -0.139241, -0.093311, -0.101448, -0.093311, -0.139241, -0.168667, 0.623544, -0.618595, -0.215852, -0.13428, 0.077927, -0.139241, -0.093311, -0.101448, -0.093311, -0.139241, 0.117414, 0.117414, 0.117414, 0.118315, 0.107216, 0.106335, 0.104817, 0.106335, 0.107216, 0.118315, 0.117414, 0.117414, 0.117414, 0.107216, 0.106335, 0.104817, 0.106335, 0.107216]"
CC1=C(C(=O)NCc2ccccc2)C(c2cccn2C)n2nnnc2N1,"[-0.398061, 0.285535, -0.274697, 0.571082, -0.658596, -0.396307, 0.001962, 0.069095, -0.15064, -0.097731, -0.109056, -0.097731, -0.15064, 0.072224, 0.024681, -0.239219, -0.235238, -0.105819, 0.073356, -0.23687, 0.011255, -0.157725, -0.132207, -0.448575, 0.422798, -0.37926, 0.141187, 0.141187, 0.141187, 0.348064, 0.085538, 0.085538, 0.109376, 0.106482, 0.10304, 0.106482, 0.109376, 0.110621, 0.134572, 0.132989, 0.1276, 0.121229, 0.121229, 0.121229, 0.38946]"
CCC(C)C(C)NC(=O)c1nc(C(C)C)ncc1N,"[-0.325578, -0.102029, 0.01303, -0.361469, 0.184231, -0.38631, -0.415204, 0.520114, -0.649539, 0.011075, -0.431325, 0.34747, 0.036529, -0.349576, -0.349576, -0.418197, 0.043969, 0.226503, -0.636274, 0.098856, 0.098856, 0.098856, 0.066498, 0.066498, 0.056301, 0.109221, 0.109221, 0.109221, 0.04685, 0.11742, 0.11742, 0.11742, 0.29787, 0.063694, 0.10521, 0.10521, 0.10521, 0.10521, 0.10521, 0.10521, 0.118027, 0.359334, 0.359334]"
CC1CCCCN1C(=O)C1(C)Sc2ccccc2NC1=O,"[-0.394723, 0.172236, -0.182118, -0.114875, -0.149167, -0.00503, -0.167383, 0.476029, -0.66931, -0.040129, -0.38233, -0.079597, -0.03159, -0.12299, -0.10966, -0.087962, -0.189257, 0.19051, -0.408757, 0.565148, -0.63386, 0.120313, 0.120313, 0.120313, 0.043713, 0.088491, 0.088491, 0.072075, 0.072075, 0.084767, 0.084767, 0.080227, 0.080227, 0.14098, 0.14098, 0.14098, 0.125433, 0.114378, 0.113501, 0.143023, 0.389763]"
CCOc1ccc(S(=O)(=O)NCC2N=c3ccccc3=N2)cc1C,"[-0.365974, 0.115376, -0.227704, 0.22343, -0.225628, -0.054323, -0.161689, 1.212156, -0.656555, -0.656555, -0.546374, 0.005443, 0.227527, -0.469961, 0.227399, -0.164532, -0.048333, -0.048333, -0.164532, 0.227399, -0.469961, -0.132178, 0.066792, -0.360498, 0.117527, 0.117527, 0.117527, 0.067737, 0.067737, 0.144122, 0.114113, 0.373043, 0.10286, 0.10286, 0.10599, 0.133064, 0.125849, 0.125849, 0.133064, 0.127839, 0.123635, 0.123635, 0.123635]"
Clc1c(O)cc2c(c1)CC[N@@H+](C)[C@H](C)[C@@]2(c1ccccc1)C,"[-0.110414, 0.013434, 0.263807, -0.523764, -0.242704, 0.016751, 0.049559, -0.197732, -0.187303, -0.028157, 0.002818, -0.247212, 0.108701, -0.398856, 0.076661, 0.049445, -0.13968, -0.098369, -0.103834, -0.09739, -0.12686, -0.409138, 0.435547, 0.131918, 0.135217, 0.10905, 0.111463, 0.116085, 0.115009, 0.33115, 0.148147, 0.147091, 0.138813, 0.096247, 0.120179, 0.130602, 0.142715, 0.117769, 0.105488, 0.104915, 0.108179, 0.102884, 0.124807, 0.131529, 0.125435]"
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,"[-0.579323, 0.509564, 0.085355, -0.373448, -0.168089, -0.140765, 0.122594, -0.054003, 0.142796, -0.380667, -0.070368, 0.14841, -0.366006, -0.38159, 0.129164, -0.622336, 0.191416, -0.654824, -0.248421, -0.151538, -0.175917, -0.295482, -0.232271, 0.113534, 0.120101, 0.109028, 0.128741, 0.118357, 0.06096, 0.110359, 0.112235, 0.114183, 0.054435, 0.100213, 0.103594, 0.111985, 0.107509, 0.101514, 0.105373, 0.047306, 0.438457, 0.044064, 0.430306, 0.089018, 0.090029, 0.075065, 0.078796, 0.082925, 0.079227, 0.11393, 0.121646, 0.099157, 0.103703]"
CCOC(=O)CS(=O)(=O)Nc1ccc(N)cn1,"[-0.367803, 0.131236, -0.290442, 0.699467, -0.611062, -0.507304, 1.300963, -0.652431, -0.652431, -0.590465, 0.373812, -0.208116, -0.149378, 0.243992, -0.713538, -0.017473, -0.464157, 0.120422, 0.120422, 0.120422, 0.071385, 0.071385, 0.250882, 0.250882, 0.379383, 0.137452, 0.135978, 0.354768, 0.354768, 0.10698]"
O=C(OCc1nccn1Cc1ccccc1)C1CC1(Cl)Cl,"[-0.581014, 0.646645, -0.272377, -0.020437, 0.260611, -0.560029, -0.040244, -0.120868, -0.018378, -0.073127, 0.072138, -0.149296, -0.092439, -0.105769, -0.092439, -0.149296, -0.239044, -0.282325, 0.261135, -0.129088, -0.129088, 0.117587, 0.117587, 0.127556, 0.150819, 0.115525, 0.115525, 0.112418, 0.107697, 0.108932, 0.107697, 0.112418, 0.183273, 0.16885, 0.16885]"
N1=C(N)N2[C@@H](C[C@@H]1c1ccccc1)CC[C@@H]2CCC,"[-0.723794, 0.533852, -0.744755, -0.279603, 0.157609, -0.25511, 0.163771, 0.044929, -0.156151, -0.095039, -0.113097, -0.095039, -0.156151, -0.170193, -0.171834, 0.135502, -0.194414, -0.073373, -0.324862, 0.354678, 0.354678, 0.042609, 0.100684, 0.100684, 0.050524, 0.109126, 0.105047, 0.104453, 0.105047, 0.109126, 0.087055, 0.087055, 0.086455, 0.086455, 0.053819, 0.078381, 0.078381, 0.065446, 0.065446, 0.097535, 0.097535, 0.097535]"
CC1=CC=C2NC3=C(C(C4=CC5=CC=NC5C=C4)CC(=O)NC3)N2C1,"[-0.360594, 0.018212, -0.194197, -0.517473, 0.322881, -0.348601, 0.056994, 0.007525, -0.01868, 0.101004, -0.207553, 0.103657, -0.225864, 0.152941, -0.528345, 0.107621, -0.098063, -0.166882, -0.296224, 0.610464, -0.758685, -0.402969, -0.011736, -0.09248, -0.009149, 0.106445, 0.106445, 0.106445, 0.11712, 0.128213, 0.377158, 0.092811, 0.132434, 0.147329, 0.112439, 0.13194, 0.121263, 0.123138, 0.134143, 0.134143, 0.365506, 0.103482, 0.103482, 0.05613, 0.05613]"
[NH3+]CC(=O)c1cc2cc(Br)ccc2o1,"[-0.437282, -0.095365, 0.409807, -0.507862, 0.081337, -0.191158, 0.022789, -0.160626, 0.095227, -0.140129, -0.111547, -0.174274, 0.221524, -0.201276, 0.407484, 0.407484, 0.407484, 0.160854, 0.160854, 0.194526, 0.153442, 0.138699, 0.15801]"
COc1ccc(-n2ccnc2C2CC(=O)Nc3nc(N)ccc32)cc1,"[-0.130317, -0.242798, 0.264574, -0.209931, -0.135809, 0.12163, -0.043514, -0.122979, -0.043844, -0.539431, 0.265227, -0.037744, -0.296718, 0.644112, -0.682924, -0.427668, 0.370962, -0.591382, 0.473834, -0.71334, -0.293713, -0.050332, -0.119258, -0.135809, -0.209931, 0.10765, 0.10765, 0.10765, 0.136144, 0.135633, 0.155461, 0.127426, 0.091485, 0.136297, 0.136297, 0.375095, 0.373457, 0.373457, 0.140824, 0.110799, 0.135633, 0.136144]"
N#Cc1nc(Cl)c2cc(Br)ccc2n1,"[-0.400548, 0.260098, 0.373318, -0.436098, 0.327722, -0.052933, -0.041311, -0.149271, 0.131361, -0.093156, -0.084721, -0.126012, 0.254493, -0.41553, 0.150054, 0.151778, 0.150757]"
CC1(C)C2CC=C(C3NC(=O)c4ccccc4N3)C1C2,"[-0.386516, 0.183344, -0.38098, -0.025094, -0.137471, -0.147216, -0.022916, 0.28042, -0.450266, 0.574218, -0.725923, -0.17703, -0.070825, -0.149713, -0.053594, -0.21957, 0.2451, -0.466279, -0.060225, -0.208287, 0.110673, 0.098272, 0.107222, 0.104532, 0.106417, 0.10617, 0.059632, 0.082584, 0.081083, 0.091392, 0.063491, 0.365131, 0.107238, 0.110084, 0.111858, 0.136399, 0.322696, 0.068953, 0.083662, 0.081332]"
COc1c[nH]c(C(=O)N(C)C(C)c2nc(C)cs2)cc1=O,"[-0.135026, -0.213823, 0.074179, -0.058906, -0.198872, 0.132722, 0.460133, -0.598534, -0.129801, -0.22823, 0.12327, -0.379804, 0.149844, -0.470747, 0.289562, -0.392695, -0.298708, 0.073683, -0.332038, 0.382119, -0.701776, 0.111797, 0.111797, 0.111797, 0.15528, 0.371375, 0.123783, 0.123783, 0.123783, 0.107793, 0.12588, 0.12588, 0.12588, 0.131605, 0.131605, 0.131605, 0.185552, 0.154252]"
O(c1cc2c(ncc(NC(CCC[NH3+])C)c2C)cc1)C,"[-0.248844, 0.270778, -0.289873, 0.013415, 0.162855, -0.466678, 0.026518, 0.125011, -0.433852, 0.205414, -0.176656, -0.161015, 0.054827, -0.440782, -0.394246, 0.029956, -0.36018, -0.133689, -0.225962, -0.130634, 0.12737, 0.096862, 0.294602, 0.053196, 0.088297, 0.078715, 0.084647, 0.089505, 0.089318, 0.091545, 0.396543, 0.394602, 0.391989, 0.11443, 0.11937, 0.111187, 0.123844, 0.12877, 0.128135, 0.117126, 0.1328, 0.103533, 0.103887, 0.113366]"
COc1ccc(Cl)cc1S(=O)(=O)Oc1ccccn1,"[-0.137123, -0.196745, 0.285596, -0.201544, -0.076997, 0.130926, -0.133893, -0.116624, -0.22588, 1.263302, -0.606532, -0.606532, -0.382114, 0.459152, -0.246899, -0.003581, -0.177827, 0.122843, -0.475698, 0.116628, 0.116628, 0.116628, 0.161781, 0.151089, 0.157877, 0.157726, 0.12282, 0.126847, 0.098146]"
Cc1ccccc1C(C#N)NS(=O)(=O)N(C)C,"[-0.384261, 0.12924, -0.160179, -0.081519, -0.101242, -0.132695, -0.021609, 0.11836, 0.302914, -0.491554, -0.576219, 1.265719, -0.621112, -0.621112, -0.246678, -0.218871, -0.218871, 0.128898, 0.128898, 0.128898, 0.115577, 0.108522, 0.110537, 0.128992, 0.123473, 0.361944, 0.120659, 0.120659, 0.120659, 0.120659, 0.120659, 0.120659]"
CCOC(=O)c1cnc(NC2CCCCO2)s1,"[-0.366172, 0.127897, -0.289294, 0.609955, -0.652927, -0.244418, 0.102991, -0.51293, 0.366035, -0.410522, 0.345715, -0.224066, -0.107158, -0.171707, 0.075939, -0.387983, 0.022704, 0.116924, 0.120647, 0.116598, 0.069652, 0.066658, 0.138737, 0.374977, 0.040159, 0.10731, 0.111137, 0.077583, 0.073946, 0.082922, 0.088133, 0.057303, 0.073256]"
CCOC(=O)COc1ncc(Cl)c(N)c1Cl,"[-0.362707, 0.127402, -0.294556, 0.638218, -0.602623, -0.096401, -0.247198, 0.367887, -0.481587, 0.04952, -0.04054, -0.104983, 0.25071, -0.608145, -0.134714, -0.071488, 0.118576, 0.118576, 0.118576, 0.071402, 0.071402, 0.130924, 0.130924, 0.11606, 0.367382, 0.367382]"
CSc1c(C#N)c(=O)[nH]c2sc(C#N)c(N)c12,"[-0.353029, 0.000485, 0.115295, -0.184432, 0.326197, -0.502011, 0.573896, -0.639994, -0.317524, 0.209895, 0.083838, -0.240511, 0.355253, -0.573423, 0.310012, -0.583879, -0.157051, 0.153181, 0.153181, 0.153181, 0.401707, 0.357864, 0.357864]"
Cc1cc2c(N)nc(=O)n(CC[NH+]3CCOCC3)c2s1,"[-0.360782, 0.100251, -0.217623, -0.16456, 0.514144, -0.621223, -0.712449, 0.662696, -0.708318, -0.144249, -0.060158, -0.068011, 0.012904, -0.084008, 0.045574, -0.324615, 0.045574, -0.084008, 0.12682, 0.016675, 0.132707, 0.132707, 0.132707, 0.165857, 0.393543, 0.393543, 0.116274, 0.116274, 0.124853, 0.124853, 0.346154, 0.129257, 0.129257, 0.082216, 0.082216, 0.082216, 0.082216, 0.129257, 0.129257]"
CC1Oc2ccc(-c3csc4ncc(C[NH3+])n34)cc2N(C)C1=O,"[-0.383321, 0.133078, -0.262314, 0.178527, -0.18587, -0.12393, 0.023913, 0.150249, -0.269997, 0.086284, 0.229983, -0.527122, -0.049505, 0.041893, -0.010841, -0.415156, -0.069674, -0.223751, 0.064109, -0.077088, -0.219437, 0.468367, -0.613681, 0.128866, 0.134381, 0.123362, 0.099004, 0.150414, 0.1307, 0.209833, 0.147818, 0.101462, 0.14928, 0.338575, 0.403062, 0.394589, 0.159946, 0.129419, 0.128103, 0.126472]"
Cc1cc(C(N)=[NH2+])c2ccc(Cl)c(Cl)c2n1,"[-0.416709, 0.366274, -0.208449, -0.010069, 0.551369, -0.62705, -0.606693, 0.006173, -0.115204, -0.129755, 0.10341, -0.09247, 0.015922, -0.093424, 0.175164, -0.442375, 0.139988, 0.139988, 0.139988, 0.161032, 0.422447, 0.422447, 0.411145, 0.411145, 0.126839, 0.148864]"
O=C1Cc2c(I)cc(Cl)nc2N1,"[-0.63407, 0.638553, -0.324532, -0.047806, 0.079838, -0.032722, -0.268869, 0.32588, -0.123836, -0.497381, 0.389373, -0.427861, 0.17416, 0.17416, 0.167914, 0.407199]"
COC(=O)c1c2oc3c(C(=O)OC)cccc3nc-2cc(N)c1=O,"[-0.124503, -0.245286, 0.655926, -0.604624, -0.337608, 0.261193, -0.137841, 0.180728, -0.160791, 0.630345, -0.591548, -0.242695, -0.131504, -0.079077, -0.087251, -0.128358, 0.137867, -0.404037, 0.212, -0.347735, 0.235187, -0.553357, 0.399898, -0.534612, 0.115518, 0.115518, 0.115518, 0.115518, 0.115518, 0.115518, 0.135558, 0.12902, 0.136522, 0.155369, 0.37405, 0.37405]"
CCOC(=O)C1OCCN1C(=O)OCc1ccccc1,"[-0.372583, 0.125197, -0.290971, 0.56288, -0.566029, 0.150057, -0.331631, 0.058098, -0.044833, -0.256608, 0.700219, -0.670365, -0.291154, 0.038445, 0.064486, -0.152863, -0.093236, -0.107546, -0.098824, -0.140768, 0.120741, 0.115299, 0.127711, 0.082135, 0.071716, 0.11026, 0.094635, 0.065959, 0.103764, 0.095056, 0.086538, 0.089947, 0.114584, 0.107294, 0.107674, 0.109452, 0.115263]"
S1C2(c3c(cccc3)C1c1ccc(F)cc1)CC[NH2+]CC2,"[-0.23839, 0.132, -0.004423, 0.036827, -0.135498, -0.100269, -0.093393, -0.139518, -0.03439, 0.046562, -0.11748, -0.229202, 0.291072, -0.172692, -0.224926, -0.107119, -0.213632, 0.00045, -0.196458, 0.015083, -0.217572, 0.119861, 0.110089, 0.106487, 0.123881, 0.109694, 0.123666, 0.148215, 0.146764, 0.10924, 0.107237, 0.1118, 0.109646, 0.112579, 0.378107, 0.366077, 0.099855, 0.105723, 0.106143, 0.107907]"
COc1cc(C)c(Cl)c(C)c1C([NH3+])C1CCC[NH2+]1,"[-0.131925, -0.202191, 0.229776, -0.300033, 0.143148, -0.368484, -0.002889, -0.117145, 0.084023, -0.388734, -0.157321, 0.107189, -0.459338, 0.091241, -0.176155, -0.138045, 0.008369, -0.217823, 0.108975, 0.108975, 0.108975, 0.140127, 0.125891, 0.125891, 0.125891, 0.134595, 0.134595, 0.134595, 0.122761, 0.393516, 0.393516, 0.393516, 0.11957, 0.102497, 0.102497, 0.090553, 0.090553, 0.102167, 0.102167, 0.367255, 0.367255]"
P(=O)(OCC)(OCC)c1c(=O)oc2c(cc(O)cc2)c1,"[1.228883, -0.798896, -0.43946, 0.14704, -0.363735, -0.43946, 0.14704, -0.363735, -0.404384, 0.616526, -0.550098, -0.250766, 0.23422, -0.012956, -0.239542, 0.311349, -0.517127, -0.184172, -0.176808, 0.052574, 0.071372, 0.071372, 0.117783, 0.117783, 0.117783, 0.071372, 0.071372, 0.117783, 0.117783, 0.117783, 0.149652, 0.423645, 0.146467, 0.151011, 0.140551]"
CC(C)[NH2+]CC(O)COc1cccc2c1CC=CC2,"[-0.400519, 0.24132, -0.400519, -0.212547, -0.078853, 0.1982, -0.600968, -0.017583, -0.244612, 0.209293, -0.260704, -0.078529, -0.206589, 0.077816, -0.052683, -0.128555, -0.131293, -0.128651, -0.14486, 0.127888, 0.127888, 0.127888, 0.077263, 0.127888, 0.127888, 0.127888, 0.349158, 0.349158, 0.124171, 0.124171, 0.063935, 0.42272, 0.087235, 0.087235, 0.126553, 0.108664, 0.109547, 0.090752, 0.090752, 0.098808, 0.09658, 0.093402, 0.093402]"
CC(C)(C)S(=O)(=O)c1ccsc1S(C)(=O)=O,"[-0.393821, 0.153387, -0.393821, -0.393821, 1.064787, -0.649925, -0.649925, -0.084123, -0.119554, -0.145599, 0.232157, -0.222588, 1.225466, -0.56454, -0.659123, -0.659123, 0.135016, 0.135016, 0.135016, 0.135016, 0.135016, 0.135016, 0.135016, 0.135016, 0.135016, 0.167072, 0.217012, 0.220313, 0.220313, 0.220313]"
COc1ccc(C(C)(C#N)[NH+]2CCOCC2)c(OC)c1,"[-0.132616, -0.229715, 0.302224, -0.24748, -0.094687, -0.159398, 0.241198, -0.437106, 0.266198, -0.435032, -0.0648, -0.0919, 0.034061, -0.328108, 0.034061, -0.0919, 0.269823, -0.184078, -0.132343, -0.375516, 0.111597, 0.111597, 0.111597, 0.13671, 0.136082, 0.158571, 0.158571, 0.158571, 0.319575, 0.143536, 0.143536, 0.097292, 0.097292, 0.097292, 0.097292, 0.143536, 0.143536, 0.113165, 0.113165, 0.113165, 0.15144]"
COc1cc2nn(-c3ccccc3)nc2c2nonc12,"[-0.134369, -0.190678, 0.233354, -0.29269, 0.176898, -0.345747, 0.281644, 0.124395, -0.158137, -0.075087, -0.096671, -0.076576, -0.158323, -0.297195, 0.058525, 0.120786, -0.234436, 0.092995, -0.218229, 0.064371, 0.113307, 0.113117, 0.121645, 0.176903, 0.122646, 0.120999, 0.114623, 0.120942, 0.120987]"
CN(C)C(=O)c1cc2c(s1)C(O)=NS2(=O)=O,"[-0.236008, -0.018099, -0.236008, 0.494369, -0.671479, -0.099262, -0.098491, -0.126498, -0.1521, 0.252784, 0.562793, -0.461715, -0.659133, 1.23389, -0.601977, -0.601977, 0.121254, 0.121254, 0.121254, 0.121254, 0.121254, 0.121254, 0.195227, 0.49616]"
O=C(Nc1ccc(Cl)cc1)N1CCCN2CCCN=C12,"[-0.65589, 0.657248, -0.438086, 0.249883, -0.177676, -0.149763, 0.133566, -0.164255, -0.149763, -0.177676, -0.249457, -0.005976, -0.177662, -0.018464, -0.174206, -0.018464, -0.185433, 0.048704, -0.554501, 0.415531, 0.281825, 0.130634, 0.133324, 0.133324, 0.130634, 0.081522, 0.081522, 0.103462, 0.103462, 0.076068, 0.076068, 0.076068, 0.076068, 0.091444, 0.091444, 0.062734, 0.062734]"
O=C(c1cccs1)c1conc1C(=O)c1ccco1,"[-0.516863, 0.476298, -0.131077, -0.118366, -0.113942, -0.165615, 0.099215, -0.173333, 0.088676, 0.000456, -0.241197, 0.105994, 0.370988, -0.509868, 0.055596, -0.134301, -0.190351, 0.100012, -0.138056, 0.150035, 0.140664, 0.173873, 0.182484, 0.170846, 0.166172, 0.151662]"
O=C1NC(=O)C(c2ccccc2)([NH+]2CCCCC2)N1,"[-0.640681, 0.748704, -0.489885, 0.526877, -0.504664, 0.17643, -0.018376, -0.121145, -0.084284, -0.077834, -0.084284, -0.121145, -0.037698, -0.046467, -0.14876, -0.121758, -0.14876, -0.046467, -0.531156, 0.437691, 0.129059, 0.116478, 0.114627, 0.116478, 0.129059, 0.339489, 0.119408, 0.119408, 0.093042, 0.093042, 0.07693, 0.07693, 0.093042, 0.093042, 0.119408, 0.119408, 0.384812]"
CCC(CC)(C[NH3+])[NH+]1CCC([NH+]2CCOCC2)C1,"[-0.330581, -0.181839, 0.190014, -0.181839, -0.330581, -0.066662, -0.420628, -0.06376, -0.044393, -0.210694, 0.09679, -0.034621, -0.094662, 0.03506, -0.335087, 0.03506, -0.094662, -0.113685, 0.115136, 0.115136, 0.115136, 0.113299, 0.113299, 0.113299, 0.113299, 0.115136, 0.115136, 0.115136, 0.139039, 0.139039, 0.392918, 0.392918, 0.392918, 0.337117, 0.13644, 0.13644, 0.12754, 0.12754, 0.128033, 0.33302, 0.141289, 0.141289, 0.090534, 0.090534, 0.090534, 0.090534, 0.141289, 0.141289, 0.146252, 0.146252]"
COC1CC(NC(C)=O)C(OC(=O)c2ccccc2)C(CO)O1,"[-0.12607, -0.33517, 0.362222, -0.297761, 0.115677, -0.44049, 0.677711, -0.489959, -0.741147, 0.083334, -0.289741, 0.600654, -0.588241, -0.078315, -0.090157, -0.098643, -0.06742, -0.098643, -0.090157, 0.102271, 0.065137, -0.613422, -0.35828, 0.098297, 0.098297, 0.098297, 0.044132, 0.121413, 0.121413, 0.091287, 0.324584, 0.162372, 0.162372, 0.162372, 0.081895, 0.118668, 0.117942, 0.114131, 0.117942, 0.118668, 0.06665, 0.080616, 0.080616, 0.414645]"
O=c1oc(-c2nc3c(n2C)cccc3)nn1C(=O)C,"[-0.558487, 0.686954, -0.270948, 0.314044, 0.194002, -0.512, 0.160512, 0.090312, 0.020437, -0.230676, -0.181365, -0.083306, -0.106607, -0.155957, -0.284748, -0.123141, 0.663155, -0.557339, -0.50529, 0.133112, 0.133112, 0.133112, 0.13498, 0.115834, 0.114472, 0.131096, 0.181577, 0.181577, 0.181577]"
CC(C)n1ncn(-c2ccc(Br)cc2)c1=O,"[-0.38739, 0.218402, -0.38739, -0.066249, -0.351556, 0.110059, -0.144696, 0.192477, -0.163549, -0.122242, 0.100102, -0.145518, -0.122242, -0.163549, 0.547132, -0.640104, 0.120174, 0.120174, 0.120174, 0.063792, 0.120174, 0.120174, 0.120174, 0.178186, 0.143806, 0.13784, 0.13784, 0.143806]"
O=c1cc(O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"[-0.639328, 0.58324, -0.545617, 0.505326, -0.476326, -0.231392, 0.182864, -0.16878, -0.08948, -0.09416, -0.089502, -0.167517, 0.624787, -0.59811, -0.255457, 0.188913, -0.1779, -0.088607, -0.105303, -0.089905, -0.169473, 0.209492, 0.489181, 0.133341, 0.114549, 0.106821, 0.114293, 0.133149, 0.132315, 0.113027, 0.111048, 0.111928, 0.132584]"
CC(=O)Oc1cc2c(cc1OC(C)=O)C1C=CC2C1,"[-0.518505, 0.737362, -0.616128, -0.290151, 0.144353, -0.239931, 0.050876, 0.050876, -0.239931, 0.144353, -0.290151, 0.737362, -0.518505, -0.616128, -0.00339, -0.158709, -0.158709, -0.00339, -0.17944, 0.174827, 0.174827, 0.174827, 0.154878, 0.154878, 0.174827, 0.174827, 0.174827, 0.090653, 0.124823, 0.124823, 0.090653, 0.089111, 0.089111]"
COc1ccc(CCn2cnnc2C[NH3+])cc1OC,"[-0.132804, -0.197996, 0.146944, -0.215167, -0.154309, 0.085026, -0.191975, -0.034253, -0.019458, 0.104439, -0.362535, -0.374342, 0.236027, -0.0254, -0.429653, -0.260447, 0.150768, -0.261776, -0.12494, 0.102511, 0.102511, 0.102511, 0.132568, 0.116083, 0.104324, 0.104324, 0.115008, 0.115008, 0.176483, 0.121123, 0.121123, 0.398743, 0.398743, 0.398743, 0.144511, 0.102511, 0.102511, 0.102511]"
COc1cc2c(c(OC)c1OC(C)C)C[NH2+]C(C)C2,"[-0.130302, -0.198585, 0.177489, -0.317379, 0.089487, -0.125779, 0.135364, -0.192702, -0.126129, 0.019232, -0.300512, 0.283529, -0.403826, -0.403826, -0.008467, -0.240284, 0.205239, -0.399332, -0.224224, 0.108234, 0.108234, 0.108234, 0.130254, 0.098999, 0.098999, 0.098999, 0.030155, 0.120106, 0.120106, 0.120106, 0.120106, 0.120106, 0.120106, 0.106319, 0.106319, 0.377188, 0.377188, 0.082628, 0.127332, 0.127332, 0.127332, 0.113314, 0.113314]"
CC(=O)c1oc2cc(C)nc(C)c2c1Br,"[-0.477499, 0.529026, -0.569085, 0.027752, -0.180339, 0.28611, -0.315452, 0.362124, -0.411435, -0.515177, 0.350859, -0.417285, -0.158571, 0.016, 0.012381, 0.157245, 0.157245, 0.157245, 0.180053, 0.13441, 0.13441, 0.13441, 0.135191, 0.135191, 0.135191]"
CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC,"[-0.360455, 0.117329, -0.281169, 0.63982, -0.575845, -0.287901, 0.655862, -0.59288, -0.300793, 0.297698, -0.23062, -0.109833, -0.128702, -0.114251, -0.217792, -0.223046, 0.626171, -0.580917, -0.27723, 0.122868, -0.363747, 0.117705, 0.117934, 0.122181, 0.079673, 0.076742, 0.17665, 0.106073, 0.099823, 0.07232, 0.077034, 0.072308, 0.071225, 0.072903, 0.075937, 0.100058, 0.101392, 0.138721, 0.076554, 0.069954, 0.122494, 0.118792, 0.118962]"
s1c2n(Cc3ccccc3)c(=O)n(O)c(=O)c2c(C)c1,"[0.099651, 0.121455, -0.150308, -0.057098, 0.0663, -0.154277, -0.090175, -0.10204, -0.092334, -0.141883, 0.571064, -0.62068, -0.039423, -0.435846, 0.512024, -0.591538, -0.241141, 0.176222, -0.359982, -0.276001, 0.113033, 0.122636, 0.113783, 0.109093, 0.108662, 0.110697, 0.110011, 0.458928, 0.124566, 0.124244, 0.126928, 0.18343]"
O=C1C(Nc2ccccc2I)CCN1C1CC1,"[-0.682045, 0.491963, 0.057534, -0.455464, 0.209241, -0.126845, -0.094261, -0.129964, -0.094261, -0.126845, -0.097233, -0.200302, -0.019444, -0.130243, 0.088507, -0.251711, -0.251711, 0.095303, 0.298575, 0.126325, 0.116025, 0.113125, 0.116025, 0.102237, 0.102237, 0.079567, 0.079567, 0.079396, 0.126176, 0.126176, 0.126176, 0.126176]"
CC(C)C(C)n1c(C(F)(F)F)nc2cc(N)ccc12,"[-0.362864, 0.066694, -0.362864, 0.145473, -0.388393, -0.075174, 0.078603, 0.728051, -0.238177, -0.238177, -0.238177, -0.526349, 0.18147, -0.317242, 0.295562, -0.727291, -0.209469, -0.146684, 0.075146, 0.108741, 0.108741, 0.108741, 0.052772, 0.108741, 0.108741, 0.108741, 0.060684, 0.127748, 0.127748, 0.127748, 0.143733, 0.357008, 0.357008, 0.132794, 0.120173]"
C=CC[C@@H]([NH3+])c1nc(-c2c(O)cc(O)cc2O)cs1,"[-0.333208, -0.033055, -0.200163, 0.159827, -0.470353, 0.123947, -0.463255, 0.239822, -0.278449, 0.351722, -0.536258, -0.450099, 0.395577, -0.568624, -0.450099, 0.351722, -0.536258, -0.263815, 0.092097, 0.145473, 0.145473, 0.093314, 0.120482, 0.120482, 0.123299, 0.395879, 0.395879, 0.395879, 0.464333, 0.165595, 0.478356, 0.165595, 0.464333, 0.194551]"
Cn1c(C2(C)CC[NH2+]C2)nc2cccc(Cl)c12,"[-0.2314, -0.024568, 0.277053, 0.113431, -0.398068, -0.212714, 0.011071, -0.190255, -0.043596, -0.556568, 0.164167, -0.170958, -0.088728, -0.179396, 0.0806, -0.113276, 0.020165, 0.126912, 0.126912, 0.126912, 0.128999, 0.128999, 0.128999, 0.109839, 0.109839, 0.107035, 0.107035, 0.37504, 0.37504, 0.108787, 0.108787, 0.126888, 0.11554, 0.131473]"
COc1cc2ccnc(CC(C)(C)C[NH3+])c2cc1OC,"[-0.138191, -0.174445, 0.171176, -0.289753, 0.10852, -0.202889, 0.037275, -0.370613, 0.249599, -0.250181, 0.212827, -0.398656, -0.395832, -0.025122, -0.437834, -0.03563, -0.257593, 0.176493, -0.218715, -0.126877, 0.106715, 0.116179, 0.106895, 0.141863, 0.129564, 0.086154, 0.102573, 0.102226, 0.111315, 0.11476, 0.105943, 0.110465, 0.115541, 0.104751, 0.098219, 0.098887, 0.394992, 0.400766, 0.391675, 0.129743, 0.100987, 0.095977, 0.100252]"
Clc1c(Cl)cc2n([C@@H]3O[C@H](CO)[C@@H](O)C3)c(Cl)nc2c1,"[-0.115197, 0.080775, 0.09293, -0.110143, -0.22842, 0.113601, -0.153295, 0.323214, -0.376588, 0.107162, 0.067609, -0.632968, 0.218845, -0.650567, -0.3052, 0.346554, -0.010144, -0.553155, 0.182667, -0.204421, 0.174725, 0.083962, 0.068066, 0.058837, 0.053019, 0.441247, 0.057673, 0.445339, 0.137935, 0.122506, 0.163432]"
NC(=[NH2+])CCOc1c(F)cc(F)cc1Br,"[-0.64468, 0.598426, -0.653899, -0.294386, 0.072249, -0.220388, 0.07718, 0.22482, -0.135714, -0.353106, 0.321878, -0.1577, -0.284746, 0.04949, -0.091077, 0.414092, 0.414092, 0.418426, 0.418426, 0.145741, 0.145741, 0.083326, 0.083326, 0.197655, 0.170829]"
COc1ncc(C2C[NH2+]CCCO2)c(C2CC2)n1,"[-0.127253, -0.260962, 0.579238, -0.499588, 0.126835, -0.141809, 0.161556, -0.094436, -0.198773, 0.007323, -0.198991, 0.063919, -0.339597, 0.306831, -0.091972, -0.213384, -0.213384, -0.548583, 0.113869, 0.113869, 0.113869, 0.12371, 0.076774, 0.134953, 0.134953, 0.375748, 0.375748, 0.100276, 0.100276, 0.102862, 0.102862, 0.0675, 0.0675, 0.108388, 0.117469, 0.117469, 0.117469, 0.117469]"
CC1(C)CC1(C(=O)[O-])c1ccccc1Br,"[-0.37226, 0.21945, -0.37226, -0.31402, -0.083941, 0.707879, -0.812116, -0.846407, 0.042789, -0.126271, -0.099396, -0.089379, -0.149773, 0.068073, -0.123828, 0.107336, 0.107336, 0.107336, 0.107336, 0.107336, 0.107336, 0.121016, 0.121016, 0.113119, 0.110641, 0.116849, 0.124805]"
COCCN1C=NC2C(=O)NC(Nc3ccc(Cl)cc3)=NC(=O)C12,"[-0.130606, -0.305453, 0.034717, -0.063769, -0.124061, 0.211227, -0.575011, 0.023872, 0.595472, -0.599317, -0.481034, 0.605277, -0.408867, 0.20699, -0.15192, -0.145849, 0.15246, -0.143204, -0.145849, -0.15192, -0.672378, 0.582095, -0.603786, -0.032301, 0.093598, 0.093598, 0.093598, 0.064758, 0.064758, 0.086662, 0.086662, 0.146964, 0.145889, 0.357262, 0.385565, 0.147159, 0.14195, 0.14195, 0.147159, 0.125682]"
CCn1c(C2NC(=O)c3cccc(C)c3N2)nc2ccccc12,"[-0.354668, 0.026773, -0.065796, 0.237605, 0.247699, -0.442527, 0.584734, -0.703558, -0.171354, -0.083817, -0.136901, -0.12513, 0.059751, -0.366595, 0.183524, -0.443941, -0.551661, 0.153062, -0.16449, -0.113005, -0.100074, -0.182982, 0.082657, 0.121727, 0.113796, 0.116213, 0.095251, 0.096918, 0.054962, 0.350502, 0.108116, 0.11149, 0.116716, 0.123861, 0.127335, 0.12289, 0.302639, 0.125109, 0.10552, 0.109534, 0.128114]"
COc1nc(SC)nc(C)c1I,"[-0.112047, -0.223121, 0.453831, -0.513205, 0.371427, -0.052669, -0.343146, -0.456623, 0.367243, -0.408965, -0.236801, -0.038009, 0.110498, 0.110498, 0.110498, 0.146708, 0.146708, 0.146708, 0.140156, 0.140156, 0.140156]"
Nc1c(S(=O)(=O)[O-])cc2c(N)cccc2c1O,"[-0.678341, 0.182137, -0.220636, 1.309169, -0.786421, -0.786421, -0.752114, -0.133919, -0.052061, 0.281532, -0.685468, -0.282246, -0.062709, -0.230343, -0.011743, 0.144327, -0.535383, 0.333706, 0.333706, 0.127313, 0.357031, 0.357031, 0.124378, 0.104485, 0.110247, 0.452745]"
CC(Nc1ccc(Cl)cc1)(C(N)=O)C1CCCC1,"[-0.408458, 0.155345, -0.517097, 0.240514, -0.171641, -0.150131, 0.133074, -0.166678, -0.150131, -0.171641, 0.58055, -0.673633, -0.704004, -0.027058, -0.154339, -0.111873, -0.111873, -0.154339, 0.128923, 0.128923, 0.128923, 0.269866, 0.130536, 0.130608, 0.130608, 0.130536, 0.392473, 0.392473, 0.063491, 0.071373, 0.071373, 0.062641, 0.062641, 0.062641, 0.062641, 0.071373, 0.071373]"
Cc1n[nH]c(=O)nc1SCC(=O)NC(C)c1ccccc1,"[-0.404098, 0.188177, -0.1772, -0.215504, 0.676882, -0.683372, -0.470876, 0.183232, 0.044437, -0.298361, 0.597515, -0.671751, -0.421115, 0.184501, -0.387761, 0.043675, -0.147126, -0.093931, -0.109477, -0.093931, -0.147126, 0.14275, 0.14275, 0.14275, 0.3808, 0.175649, 0.175649, 0.269302, 0.066834, 0.123565, 0.123565, 0.123565, 0.108231, 0.107166, 0.105239, 0.107166, 0.108231]"
CCCCS(=O)(=O)c1c(C)c2cc3c(cc2[nH]c1=O)OCO3,"[-0.329549, -0.064331, -0.09818, -0.328635, 1.181401, -0.682518, -0.682518, -0.376469, 0.242206, -0.393887, -0.071102, -0.229756, 0.144781, 0.215842, -0.31906, 0.250147, -0.354285, 0.566219, -0.683893, -0.238792, 0.219211, -0.259158, 0.101887, 0.101887, 0.101887, 0.071934, 0.071934, 0.079742, 0.079742, 0.156535, 0.156535, 0.145556, 0.145556, 0.145556, 0.167449, 0.192313, 0.380162, 0.096825, 0.096825]"
Clc1ccc([C@@H]2c3c(cccc3)Cc3nnnn3C2)cc1,"[-0.15661, 0.151851, -0.160066, -0.120117, 0.070013, -0.066631, 0.019936, 0.063393, -0.149471, -0.096925, -0.098538, -0.137749, -0.255173, 0.304617, -0.392259, -0.127985, -0.182799, 0.104269, -0.079345, -0.120117, -0.160066, 0.136826, 0.125267, 0.10115, 0.116244, 0.107319, 0.110646, 0.102108, 0.147127, 0.147127, 0.116933, 0.116933, 0.125267, 0.136826]"
O=C1CCCCC1n1nnc(-c2cccc(F)c2)n1,"[-0.538467, 0.512313, -0.262978, -0.109955, -0.131267, -0.166922, -0.038627, 0.254139, -0.138371, -0.315565, 0.272116, 0.048003, -0.13976, -0.054469, -0.219881, 0.306918, -0.165356, -0.249652, -0.353144, 0.127309, 0.127309, 0.084565, 0.084565, 0.086998, 0.086998, 0.096548, 0.096548, 0.162947, 0.116059, 0.123613, 0.148543, 0.148924]"
COc1cc(C(=O)C(C#N)C#N)cc(OC)c1OC,"[-0.130431, -0.22564, 0.184006, -0.224627, -0.024566, 0.46085, -0.452977, -0.172072, 0.345135, -0.443463, 0.345135, -0.443463, -0.224627, 0.184006, -0.22564, -0.130431, 0.053315, -0.205701, -0.14271, 0.103403, 0.103403, 0.103403, 0.144899, 0.242271, 0.144899, 0.103403, 0.103403, 0.103403, 0.107136, 0.107136, 0.107136]"
COc1ccccc1Cc1noc(NC(C)(C)C)n1,"[-0.129993, -0.222169, 0.20711, -0.237408, -0.076239, -0.13989, -0.131853, 0.001927, -0.229139, 0.403688, -0.436089, -0.113233, 0.575458, -0.448795, 0.413666, -0.412676, -0.427012, -0.425752, -0.665222, 0.105137, 0.105137, 0.105137, 0.124395, 0.109528, 0.107843, 0.106214, 0.126825, 0.126825, 0.375903, 0.122297, 0.122297, 0.122297, 0.122297, 0.122297, 0.122297, 0.122297, 0.122297, 0.122297]"
Fc1c(N2[C@H](C)[C@](O)(C)C2)cc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.136487, 0.195478, 0.11612, -0.154753, 0.084519, -0.379348, 0.363198, -0.662664, -0.434538, -0.125239, -0.296954, 0.173303, -0.016419, 0.079041, -0.259206, -0.253142, 0.022162, -0.275343, 0.738809, -0.824346, -0.825463, 0.409726, -0.681725, -0.119987, -0.212395, 0.064341, 0.120572, 0.112685, 0.114523, 0.447144, 0.129223, 0.131363, 0.130281, 0.099641, 0.098252, 0.114925, 0.112613, 0.131121, 0.128268, 0.129241, 0.121047, 0.149173, 0.141239]"
COc1ccccc1Oc1ncnc(-c2ccccc2)c1N,"[-0.126274, -0.211942, 0.162199, -0.224307, -0.079496, -0.117472, -0.184865, 0.127863, -0.222319, 0.36136, -0.498205, 0.252942, -0.490642, 0.152436, 0.034991, -0.134311, -0.092845, -0.099339, -0.091792, -0.138369, 0.084811, -0.638286, 0.104449, 0.114276, 0.103264, 0.133661, 0.113985, 0.112515, 0.141416, 0.0897, 0.118752, 0.110748, 0.109419, 0.110934, 0.118595, 0.337129, 0.355016]"
COc1c(Br)c(C(=O)N2CC(C)CC(C)C2)nn1C,"[-0.126886, -0.233408, 0.222948, -0.160189, -0.022745, 0.021488, 0.497009, -0.679394, -0.142582, -0.056107, 0.063164, -0.360001, -0.198042, 0.063164, -0.360001, -0.056107, -0.389546, 0.163908, -0.24888, 0.1103, 0.1103, 0.1103, 0.084997, 0.084997, 0.054907, 0.107823, 0.107823, 0.107823, 0.081615, 0.081615, 0.054907, 0.107823, 0.107823, 0.107823, 0.084997, 0.084997, 0.137112, 0.137112, 0.137112]"
CC(C)n1c(N)nnc1SCc1nc(Cl)ccc1Cl,"[-0.394811, 0.246354, -0.394811, -0.173016, 0.499556, -0.724215, -0.520759, -0.386501, 0.222, -0.050158, -0.204942, 0.235021, -0.42274, 0.309132, -0.135208, -0.175133, -0.065818, 0.055219, -0.089163, 0.121409, 0.121409, 0.121409, 0.07956, 0.121409, 0.121409, 0.121409, 0.388951, 0.388951, 0.127615, 0.127615, 0.170188, 0.158663]"
Cc1[nH]ccc1C(=O)NCC1([NH+](C)CCO)CCCCC1,"[-0.397183, 0.222285, -0.255168, -0.036842, -0.251339, -0.242382, 0.612712, -0.720504, -0.387465, -0.078232, 0.196755, -0.025408, -0.257074, -0.104846, 0.091907, -0.552323, -0.213928, -0.114832, -0.122817, -0.114832, -0.213928, 0.136286, 0.136286, 0.136286, 0.355254, 0.123831, 0.144646, 0.349955, 0.105183, 0.105183, 0.236713, 0.147967, 0.147967, 0.147967, 0.134354, 0.134354, 0.077605, 0.077605, 0.420764, 0.101556, 0.101556, 0.075996, 0.075996, 0.068513, 0.068513, 0.075996, 0.075996, 0.101556, 0.101556]"
O=C(c1ccco1)N(c1ccccc1)S(=O)(=O)c1ccccc1,"[-0.633125, 0.515268, 0.046556, -0.153956, -0.197378, 0.071903, -0.116839, -0.365029, 0.168751, -0.153106, -0.072875, -0.091074, -0.072496, -0.151505, 1.185828, -0.606004, -0.609948, -0.136633, -0.064879, -0.088349, -0.042229, -0.08272, -0.057711, 0.170353, 0.161957, 0.140998, 0.129606, 0.10785, 0.110194, 0.10785, 0.129606, 0.133298, 0.129537, 0.123467, 0.129537, 0.133298]"
[O-]C(=O)[C@H]1C[C@H]([C@@H](NC(=O)C)C(=O)N(C(C)C)C)[C@@H]([NH+]=C(N)N)C1,"[-0.844103, 0.714256, -0.838058, -0.094396, -0.158127, -0.057399, 0.008008, -0.419423, 0.671339, -0.734333, -0.500809, 0.438956, -0.606757, -0.127976, 0.207592, -0.395706, -0.387898, -0.222611, 0.160684, -0.496269, 0.679409, -0.676683, -0.684931, -0.199472, 0.0918, 0.082096, 0.078292, 0.089586, 0.092438, 0.351504, 0.172046, 0.160487, 0.168716, 0.033804, 0.11371, 0.119591, 0.125642, 0.128013, 0.120659, 0.118788, 0.112662, 0.122427, 0.111199, 0.066688, 0.330491, 0.37689, 0.410135, 0.410269, 0.401779, 0.08796, 0.087035]"
O=S(=O)(Nc1ccon1)c1ccc(Br)c(Cl)c1,"[-0.616291, 1.222867, -0.616291, -0.542158, 0.402524, -0.324886, 0.080354, -0.04975, -0.449919, -0.105333, -0.051933, -0.111162, 0.07492, -0.070336, 0.11443, -0.086352, -0.113032, 0.397765, 0.195016, 0.164432, 0.148083, 0.166679, 0.170374]"
CSc1nc(=NC(=O)c2cccnc2)ss1,"[-0.357071, 0.088391, 0.175674, -0.387318, 0.404056, -0.480568, 0.60065, -0.587609, -0.104873, -0.025198, -0.137595, 0.128694, -0.404285, 0.112312, -0.038679, 0.038648, 0.163836, 0.163836, 0.163836, 0.13508, 0.140478, 0.102526, 0.10518]"
O=C([C@H]1[C@@](O)(C)CC2=NN=C(C)[C@@H]2[C@@H]1c1ccc(OC)cc1)C,"[-0.594785, 0.585776, -0.232223, 0.407951, -0.652303, -0.44924, -0.308718, 0.299758, -0.387421, -0.403322, 0.337997, -0.409384, -0.179302, -0.005953, 0.030877, -0.112968, -0.222151, 0.261695, -0.252217, -0.128755, -0.222151, -0.112968, -0.490631, 0.101301, 0.456642, 0.136317, 0.136317, 0.136317, 0.140254, 0.140254, 0.142627, 0.142627, 0.142627, 0.180695, 0.084725, 0.115532, 0.131119, 0.106137, 0.106137, 0.106137, 0.131119, 0.115532, 0.162674, 0.162674, 0.162674]"
CC[NH+]1CCc2nc3cc(C)cc(C)c3c(C[NH3+])c2C1,"[-0.364027, 0.01117, -0.013095, -0.033037, -0.224022, 0.252277, -0.473628, 0.224914, -0.256161, 0.189453, -0.371204, -0.217838, 0.137271, -0.3962, -0.083971, 0.033819, -0.020973, -0.429688, -0.055708, -0.097554, 0.125978, 0.125978, 0.125978, 0.115015, 0.115015, 0.335113, 0.12406, 0.12406, 0.125959, 0.125959, 0.120229, 0.123553, 0.123553, 0.123553, 0.118569, 0.132255, 0.132255, 0.132255, 0.132976, 0.132976, 0.393502, 0.393502, 0.393502, 0.146201, 0.146201]"
COc1cn(-c2ccccc2)nc1C(=O)N1CCC2(CC1)CC(=O)N2,"[-0.13485, -0.184383, 0.145181, -0.228289, 0.183238, 0.145428, -0.179041, -0.076558, -0.115865, -0.076558, -0.179041, -0.363565, -0.051788, 0.498669, -0.691514, -0.126367, -0.016741, -0.232894, 0.297713, -0.232894, -0.016741, -0.378081, 0.619283, -0.699027, -0.469764, 0.111102, 0.111102, 0.111102, 0.179953, 0.12676, 0.114974, 0.109965, 0.114974, 0.12676, 0.086556, 0.086556, 0.110609, 0.110609, 0.110609, 0.110609, 0.086556, 0.086556, 0.148116, 0.148116, 0.372866]"
S(=O)(=O)(NCC(F)(F)C)c1ccc(N)cc1,"[1.215324, -0.678882, -0.678882, -0.540204, -0.123758, 0.593867, -0.250906, -0.250906, -0.51185, -0.205166, -0.051857, -0.233215, 0.345194, -0.651752, -0.233215, -0.051857, 0.347203, 0.104497, 0.104497, 0.157565, 0.157565, 0.157565, 0.120633, 0.141173, 0.37778, 0.37778, 0.141173, 0.120633]"
O=C1O[C@@H](CNC(=O)C)CN1c1cc2c(cc1)N(C=O)[C@H](C)CC2,"[-0.655418, 0.688191, -0.349108, 0.17215, -0.053025, -0.408018, 0.665515, -0.752187, -0.491373, -0.084595, -0.187376, 0.200243, -0.252515, 0.058572, 0.109573, -0.154457, -0.193191, -0.143925, 0.385791, -0.628975, 0.161311, -0.398382, -0.171858, -0.159693, 0.084004, 0.111625, 0.111625, 0.351664, 0.161198, 0.161198, 0.161198, 0.11203, 0.11203, 0.134097, 0.131777, 0.123414, 0.089728, 0.055421, 0.120029, 0.120029, 0.120029, 0.092874, 0.092874, 0.097953, 0.097953]"
COc1cccc(OC)c1-c1cc(C#N)c(=O)[nH]n1,"[-0.12365, -0.221224, 0.255257, -0.278622, -0.027228, -0.276911, 0.253531, -0.219357, -0.127665, -0.233053, 0.19549, -0.083202, -0.064602, 0.328149, -0.46009, 0.513496, -0.658741, -0.154769, -0.20331, 0.103828, 0.11054, 0.10423, 0.129486, 0.116688, 0.128943, 0.113383, 0.10365, 0.104949, 0.189858, 0.380945]"
s1c2c(cc1)C1(OC(O)C2)CC[NH+](Cc2ccccc2)CC1,"[0.039952, 0.008909, -0.076272, -0.154699, -0.196222, 0.292056, -0.404668, 0.442402, -0.664874, -0.272462, -0.227523, -0.028937, -0.010448, -0.097908, 0.061362, -0.146833, -0.092214, -0.098007, -0.091906, -0.14966, -0.013199, -0.256912, 0.143149, 0.162138, 0.03232, 0.454361, 0.121959, 0.122776, 0.118335, 0.119917, 0.111091, 0.112715, 0.327591, 0.124045, 0.139864, 0.121283, 0.109284, 0.10906, 0.109326, 0.12902, 0.106076, 0.117081, 0.128615, 0.118054]"
O=C1CCC2(C(=O)NCC3COCCO3)Sc3ccccc3N12,"[-0.606604, 0.589695, -0.267377, -0.176222, 0.105425, 0.500787, -0.640934, -0.38735, -0.021191, 0.146402, -0.007133, -0.343151, 0.027129, 0.026947, -0.356951, -0.081047, -0.011608, -0.130127, -0.100649, -0.09527, -0.169649, 0.148389, -0.224798, 0.146939, 0.146939, 0.121486, 0.121486, 0.337716, 0.085278, 0.085278, 0.062423, 0.083226, 0.083226, 0.074452, 0.074452, 0.080863, 0.080863, 0.130783, 0.115304, 0.113949, 0.130625]"
CCc1cc(NCC(C)(O)C[NH+]2CCOCC2)ncn1,"[-0.311563, -0.147958, 0.34463, -0.36357, 0.437655, -0.359456, -0.08997, 0.351767, -0.450657, -0.57427, -0.140563, 0.015895, -0.097252, 0.036243, -0.340223, 0.031666, -0.091737, -0.55127, 0.305166, -0.567128, 0.103792, 0.108405, 0.106949, 0.086538, 0.097887, 0.146779, 0.339487, 0.104388, 0.109674, 0.138247, 0.136454, 0.132601, 0.387614, 0.137116, 0.137368, 0.308134, 0.141197, 0.136663, 0.101609, 0.077974, 0.080197, 0.10332, 0.131212, 0.123313, 0.085676]"
N#Cc1cc(C(Cl)(Cl)Cl)cnc1Cl,"[-0.456029, 0.320655, -0.036068, -0.040649, -0.061196, 0.298937, -0.106237, -0.106237, -0.106237, 0.135534, -0.362095, 0.285019, -0.070859, 0.169006, 0.136457]"
C[NH2+]CC1c2ccccc2CSc2c(OC)cccc21,"[-0.202688, -0.130523, -0.051868, -0.072407, 0.021447, -0.150821, -0.096554, -0.09979, -0.146135, 0.062008, -0.180005, -0.126284, -0.104076, 0.223548, -0.232594, -0.12573, -0.240733, -0.072655, -0.191617, 0.062058, 0.136514, 0.136514, 0.136514, 0.348172, 0.348172, 0.118559, 0.118559, 0.107753, 0.120102, 0.108661, 0.106538, 0.114793, 0.131104, 0.131104, 0.108219, 0.108219, 0.108219, 0.133165, 0.110288, 0.124247]"
CNc1nnc(-c2cc(-c3ccccn3)oc2C(C)C)s1,"[-0.174871, -0.293284, 0.321796, -0.453712, -0.289946, 0.159811, -0.112169, -0.233731, 0.122599, 0.191569, -0.173886, -0.026072, -0.161352, 0.107472, -0.430134, -0.158124, 0.194382, 0.054978, -0.35121, -0.354622, -0.025369, 0.110696, 0.110696, 0.110696, 0.385156, 0.16254, 0.128043, 0.122042, 0.126762, 0.091657, 0.071525, 0.11101, 0.11101, 0.11101, 0.11101, 0.11101, 0.11101]"
CCOC(=O)N(C)CC(=O)n1ncc(C#N)c1N,"[-0.364897, 0.132097, -0.305655, 0.675423, -0.69027, -0.160689, -0.213998, -0.1707, 0.536043, -0.494185, -0.05021, -0.352881, 0.052501, -0.233473, 0.373201, -0.584345, 0.392837, -0.604762, 0.119173, 0.119173, 0.119173, 0.068076, 0.068076, 0.11539, 0.11539, 0.11539, 0.140173, 0.140173, 0.164723, 0.389527, 0.389527]"
O1[C@H](O)[C@H](C)[C@@H]2[C@]3(C)C(=C[C@@H](O)C[C@H]3C)CC[C@H]12,"[-0.438797, 0.404067, -0.659232, -0.041356, -0.349121, -0.112377, 0.104148, -0.373308, 0.067839, -0.287471, 0.283749, -0.671459, -0.233861, 0.039102, -0.357074, -0.159115, -0.205586, 0.196598, 0.035977, 0.42574, 0.069842, 0.108856, 0.108856, 0.108856, 0.065427, 0.112795, 0.112795, 0.112795, 0.119126, 0.021377, 0.431077, 0.088029, 0.088029, 0.049366, 0.107472, 0.107472, 0.107472, 0.089046, 0.089046, 0.092342, 0.092342, 0.049123]"
[S+](O)(Cc1nc2c([n+]([O-])c1C(=O)C)cccc2)C,"[0.7777, -0.55014, -0.345508, 0.264279, -0.384837, 0.192797, 0.038529, 0.355516, -0.476074, -0.099419, 0.542143, -0.486261, -0.492203, -0.132993, -0.064509, -0.051781, -0.154157, -0.508613, 0.514036, 0.2031, 0.204009, 0.165893, 0.15423, 0.174872, 0.133457, 0.132327, 0.126896, 0.145308, 0.213546, 0.19569, 0.212166]"
CCC(O)C(=O)N1CCc2c(nc(C)nc2N(C)C)C1,"[-0.319312, -0.139383, 0.130179, -0.615262, 0.457035, -0.637069, -0.147006, -0.038365, -0.174757, -0.107362, 0.251238, -0.554344, 0.503142, -0.44241, -0.524377, 0.337072, -0.129796, -0.225106, -0.225106, -0.091831, 0.10404, 0.10404, 0.10404, 0.089441, 0.089441, 0.08375, 0.424058, 0.098039, 0.098039, 0.105969, 0.105969, 0.142084, 0.142084, 0.142084, 0.106979, 0.106979, 0.106979, 0.106979, 0.106979, 0.106979, 0.108934, 0.108934]"
Cc1nc(C#N)c(-n2cc(C(=O)c3cc(F)ccc3O)cn2)o1,"[-0.458426, 0.510838, -0.47848, 0.02175, 0.314908, -0.468201, 0.258695, 0.123875, -0.027207, -0.129172, 0.451705, -0.524451, -0.153207, -0.222619, 0.267708, -0.168725, -0.170044, -0.193197, 0.321444, -0.52841, 0.030285, -0.299555, -0.214667, 0.172651, 0.172651, 0.172651, 0.181317, 0.154364, 0.157836, 0.145458, 0.416953, 0.16127]"
CC(C)Nc1nc(Cc2cccc(Cl)c2)no1,"[-0.402098, 0.268428, -0.387856, -0.433175, 0.565485, -0.659545, 0.402446, -0.24521, 0.140956, -0.163568, -0.061046, -0.179682, 0.166447, -0.15196, -0.226947, -0.412323, -0.136173, 0.114596, 0.120109, 0.122437, 0.054605, 0.114512, 0.120973, 0.121844, 0.370361, 0.136937, 0.13396, 0.112924, 0.117042, 0.136501, 0.139019]"
CC(C)(C)OC(=O)N1CC(O)C([NH2+]Cc2ccccc2)C1,"[-0.431182, 0.45702, -0.431182, -0.431182, -0.360399, 0.690126, -0.672678, -0.206551, -0.101875, 0.211186, -0.640121, 0.072057, -0.21402, -0.058391, 0.066845, -0.150615, -0.094106, -0.09823, -0.094106, -0.150615, -0.081949, 0.126246, 0.126246, 0.126246, 0.126246, 0.126246, 0.126246, 0.126246, 0.126246, 0.126246, 0.095346, 0.095346, 0.08063, 0.447479, 0.114278, 0.354785, 0.354785, 0.12917, 0.12917, 0.122781, 0.110335, 0.110139, 0.110335, 0.122781, 0.103195, 0.103195]"
COc1ccc(Cc2c(CO)nnn2C)cc1OC,"[-0.137543, -0.193851, 0.13765, -0.211394, -0.160321, 0.100799, -0.213535, 0.070658, 0.041797, 0.094137, -0.628075, -0.346463, -0.238909, 0.184573, -0.253372, -0.273007, 0.159404, -0.240641, -0.122382, 0.112708, 0.10149, 0.101957, 0.130825, 0.109632, 0.123145, 0.120842, 0.083959, 0.068508, 0.435512, 0.14396, 0.142845, 0.130785, 0.135753, 0.093195, 0.094904, 0.100455]"
ClC1=CC2(C=C(Cl)C1=O)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C2,"[-0.089372, 0.033779, -0.168063, 0.327736, -0.163483, 0.03007, -0.091025, 0.406349, -0.496218, -0.305267, 0.60319, -0.573522, 0.076749, -0.486265, 0.753809, -0.678044, -0.37764, 0.455298, -0.434798, -0.429396, -0.438416, -0.268876, 0.188242, 0.191502, 0.128742, 0.367739, 0.125478, 0.132559, 0.121802, 0.12492, 0.128561, 0.124329, 0.127254, 0.132702, 0.122761, 0.151794, 0.145019]"
C=CC[N@H+](Cc1cccc(C#N)c1)Cn1cc(Br)cn1,"[-0.297409, -0.07139, -0.060429, -0.0208, -0.105556, 0.071849, -0.109923, -0.073626, -0.096615, 0.041101, 0.324508, -0.51138, -0.150886, -0.000171, 0.140008, -0.118276, -0.011621, -0.083015, -0.032914, -0.323553, 0.144057, 0.144057, 0.126993, 0.137628, 0.137628, 0.29484, 0.134763, 0.134763, 0.129026, 0.127243, 0.139097, 0.163154, 0.163838, 0.163838, 0.191774, 0.157399]"
C[NH+](C)CC[NH2+]Cc1nn2c3ccccc3c(=O)c3c(N)ccc1c23,"[-0.25098, 0.081456, -0.25098, -0.08717, -0.036803, -0.162983, -0.065974, 0.162953, -0.381637, 0.096549, 0.153045, -0.180197, -0.049513, -0.115358, -0.078447, -0.12099, 0.415833, -0.606361, -0.240066, 0.35484, -0.592082, -0.249861, -0.037839, -0.124791, 0.102759, 0.147192, 0.147192, 0.147192, 0.339088, 0.147192, 0.147192, 0.147192, 0.13972, 0.13972, 0.130684, 0.130684, 0.358843, 0.358843, 0.152541, 0.152541, 0.126247, 0.120449, 0.116704, 0.109423, 0.367586, 0.367586, 0.139932, 0.130858]"
N#Cc1cc(Br)c(C2CC2)nc1Cl,"[-0.474328, 0.323882, -0.04596, -0.069263, 0.009212, -0.053328, 0.2597, -0.066259, -0.214452, -0.214452, -0.413781, 0.286631, -0.08742, 0.181961, 0.102891, 0.118741, 0.118741, 0.118741, 0.118741]"
CSc1[nH]c(-c2ccc(Cl)cc2Cl)nc(=O)c1C#N,"[-0.352962, -0.023811, 0.253372, -0.311806, 0.445126, -0.085817, -0.037998, -0.163948, 0.196295, -0.100927, -0.22129, 0.150804, -0.055246, -0.525137, 0.594792, -0.648825, -0.200005, 0.33385, -0.476921, 0.157135, 0.157135, 0.157135, 0.299697, 0.124272, 0.158282, 0.176801]"
CSc1ncnc(Nc2cnn(Cc3ccccc3F)c2)c1C#N,"[-0.348811, -0.009065, 0.234997, -0.460926, 0.308877, -0.4502, 0.416598, -0.325035, 0.136774, -0.094339, -0.410658, 0.204282, -0.085257, -0.039616, -0.126348, -0.112934, -0.07332, -0.233508, 0.244872, -0.1562, -0.17971, -0.222087, 0.337334, -0.505536, 0.15214, 0.15214, 0.15214, 0.106279, 0.354885, 0.131412, 0.11839, 0.11839, 0.10529, 0.110479, 0.114624, 0.148043, 0.185604]"
O=C1COC(=O)C1c1ccccc1Oc1ccccc1,"[-0.465971, 0.504921, -0.096307, -0.270751, 0.636517, -0.594279, -0.295175, 0.000902, -0.132789, -0.107582, -0.064275, -0.206005, 0.21292, -0.268453, 0.26082, -0.214809, -0.073203, -0.129225, -0.073203, -0.214809, 0.152946, 0.152946, 0.206913, 0.124717, 0.111834, 0.11338, 0.139584, 0.130225, 0.11109, 0.105808, 0.11109, 0.130225]"
O=C(NCCS(=O)c1ccccc1F)C(O)c1ccccc1,"[-0.697489, 0.530722, -0.379187, 0.043455, -0.29172, 0.613451, -0.707825, -0.176973, -0.091057, -0.110678, -0.046879, -0.227749, 0.296637, -0.15267, 0.107816, -0.587861, 0.036472, -0.157322, -0.089619, -0.105841, -0.095094, -0.152138, 0.351946, 0.077262, 0.077262, 0.153102, 0.153102, 0.135471, 0.121668, 0.1188, 0.159112, 0.097534, 0.429411, 0.121973, 0.107694, 0.107543, 0.107694, 0.121973]"
O=C1O[C@H](/C=C(/[C@@H](O)CC[C@H](C2=CC(=O)C(C)(C)O2)C)C)CC(C)=C1,"[-0.680002, 0.674084, -0.348033, 0.237049, -0.272212, 0.082574, 0.218345, -0.628324, -0.206294, -0.139845, -0.009346, 0.35099, -0.450813, 0.425109, -0.609063, 0.284059, -0.410154, -0.410154, -0.290394, -0.350507, -0.367221, -0.274922, 0.294527, -0.394927, -0.399528, 0.05988, 0.1215, 0.057082, 0.424702, 0.092725, 0.092725, 0.079421, 0.079421, 0.08952, 0.188261, 0.135516, 0.135516, 0.135516, 0.135516, 0.135516, 0.135516, 0.117238, 0.117238, 0.117238, 0.124056, 0.124056, 0.124056, 0.132393, 0.132393, 0.14016, 0.14016, 0.14016, 0.16752]"
N#Cc1ncnc(C(F)(F)F)c1Br,"[-0.37755, 0.268496, 0.218214, -0.335567, 0.280374, -0.308431, 0.065642, 0.741888, -0.240458, -0.229228, -0.240112, -0.001126, 0.017541, 0.140318]"
O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)N1CCOCC1,"[-0.670406, 0.516, -0.189005, -0.078783, 0.635038, -0.571423, -0.565362, 0.422008, -0.172932, 0.590179, -0.555882, -0.185472, 0.183694, -0.190929, -0.079515, -0.11886, -0.075967, -0.190069, -0.14097, -0.142604, -0.062603, 0.048569, -0.358212, 0.048583, -0.078113, 0.155107, 0.155107, 0.13226, 0.113575, 0.110208, 0.113575, 0.13226, 0.180333, 0.180333, 0.101472, 0.101472, 0.076098, 0.076098, 0.076098, 0.076098, 0.101472, 0.101472]"
CNc1nc(-c2sc(C3CCCO3)nc2C2CC2)cs1,"[-0.165119, -0.317425, 0.332122, -0.563323, 0.219746, -0.10006, 0.012793, 0.125572, 0.169838, -0.175849, -0.15403, 0.08284, -0.374818, -0.435107, 0.184551, -0.057658, -0.222363, -0.219708, -0.292978, 0.021129, 0.091121, 0.100707, 0.120591, 0.356007, 0.059442, 0.101573, 0.091257, 0.084532, 0.093828, 0.047353, 0.065118, 0.097488, 0.117846, 0.11426, 0.110101, 0.117305, 0.161321]"
CSc1nc(C2CC2)cc(C(=O)Nc2nc3ccccc3[nH]2)c1C#N,"[-0.346012, -0.02773, 0.199144, -0.390782, 0.305465, -0.085862, -0.218132, -0.218132, -0.229143, 0.009425, 0.580378, -0.59102, -0.440687, 0.532419, -0.624215, 0.147577, -0.174114, -0.120013, -0.109246, -0.195076, 0.15463, -0.381201, -0.089726, 0.312067, -0.48285, 0.151172, 0.151172, 0.151172, 0.109234, 0.124962, 0.124962, 0.124962, 0.124962, 0.161851, 0.39207, 0.125343, 0.106159, 0.107785, 0.132944, 0.39409]"
O=C(OC)c1[nH]c(C=O)c(C(=O)OC)c1C(C)C,"[-0.597675, 0.570886, -0.205466, -0.135098, -0.012878, -0.216482, 0.093625, 0.312684, -0.483021, -0.220277, 0.622091, -0.606657, -0.2282, -0.127953, 0.0387, 0.097564, -0.366786, -0.361684, 0.122071, 0.116068, 0.112144, 0.360945, 0.07721, 0.106652, 0.112355, 0.122215, 0.059328, 0.105912, 0.103928, 0.107987, 0.110623, 0.10419, 0.105]"
Cc1nc(OCC(F)(F)F)c2oc3ccccc3c2n1,"[-0.443238, 0.494991, -0.499627, 0.372351, -0.197382, -0.17216, 0.77685, -0.25265, -0.25426, -0.253308, 0.006398, -0.172326, 0.222666, -0.203429, -0.060052, -0.119072, -0.084032, -0.084447, 0.181648, -0.507236, 0.141512, 0.143341, 0.149409, 0.154446, 0.15082, 0.155004, 0.114791, 0.116843, 0.122147]"
Cc1nc(S(C)(=O)=O)c2scc(CC(=O)[O-])n12,"[-0.427827, 0.37461, -0.479164, -0.111036, 1.24331, -0.54895, -0.713808, -0.713808, 0.044094, 0.110423, -0.279087, 0.21796, -0.339635, 0.757708, -0.821449, -0.830655, -0.06533, 0.152288, 0.152288, 0.152288, 0.217107, 0.217107, 0.217107, 0.199339, 0.13756, 0.13756]"
O=c1cc(N2CC[NH+](Cc3ccccc3)CC2)c(-c2ccccc2)n[nH]1,"[-0.748025, 0.550591, -0.384909, 0.182324, -0.112444, -0.054731, -0.066879, -0.000252, -0.106768, 0.061654, -0.147133, -0.091595, -0.098291, -0.09169, -0.149509, -0.064517, -0.060878, 0.08585, 0.025337, -0.129815, -0.088005, -0.099023, -0.085256, -0.138848, -0.235312, -0.195678, 0.160001, 0.114969, 0.08288, 0.140966, 0.140811, 0.32742, 0.13553, 0.139943, 0.127869, 0.107105, 0.111042, 0.109171, 0.125954, 0.127549, 0.1309, 0.127164, 0.102002, 0.117152, 0.110975, 0.109264, 0.109848, 0.117505, 0.367781]"
[N+](=[N-])=Nc1c(N2CC[NH2+]CC2)ccc(-c2c(N)nc(N)nc2CC)c1,"[0.393172, -0.24747, -0.269335, 0.097571, 0.105944, -0.17609, -0.056249, -0.025562, -0.190834, -0.019815, -0.064704, -0.179673, -0.133544, 0.089622, -0.258023, 0.474728, -0.663362, -0.683997, 0.61534, -0.734744, -0.620452, 0.300681, -0.136432, -0.311348, -0.217867, 0.075949, 0.10744, 0.118341, 0.119843, 0.365587, 0.380172, 0.109238, 0.119578, 0.098957, 0.07206, 0.123035, 0.114008, 0.379191, 0.35668, 0.382221, 0.380178, 0.09397, 0.091625, 0.091989, 0.096445, 0.105299, 0.130637]"
Nc1[nH]c(=O)[nH]c(=O)c1C(c1ccccc1)c1c(N)[nH]c(=O)[nH]c1=O,"[-0.637233, 0.476643, -0.470946, 0.737135, -0.73749, -0.504954, 0.55487, -0.668013, -0.352192, 0.032542, 0.068921, -0.148928, -0.094396, -0.114911, -0.094396, -0.148928, -0.352192, 0.476643, -0.637233, -0.470946, 0.737135, -0.73749, -0.504954, 0.55487, -0.668013, 0.37369, 0.37369, 0.403521, 0.396979, 0.084188, 0.102993, 0.106505, 0.105517, 0.106505, 0.102993, 0.37369, 0.37369, 0.403521, 0.396979]"
Cn1c(Cl)c(C(=O)[O-])c2cccc(C(=O)[O-])c12,"[-0.21606, -0.006724, 0.177624, -0.062451, -0.271098, 0.715332, -0.820475, -0.849987, 0.018501, -0.1384, -0.12069, -0.143711, -0.131227, 0.711815, -0.825952, -0.813432, 0.081142, 0.1219, 0.1219, 0.1219, 0.107379, 0.107815, 0.114901]"
COc1ccccc1NS(=O)(=O)c1ccc2oc(SC)nc2c1,"[-0.13023, -0.209133, 0.171966, -0.236116, -0.090729, -0.127746, -0.181856, 0.136094, -0.544783, 1.214161, -0.616648, -0.651391, -0.126164, -0.07611, -0.172754, 0.201978, -0.190196, 0.346827, 0.027764, -0.358746, -0.516293, 0.159377, -0.133432, 0.105192, 0.105192, 0.105192, 0.131229, 0.107358, 0.108901, 0.128948, 0.357889, 0.138417, 0.171666, 0.161519, 0.161519, 0.161519, 0.159619]"
C#CCN(CCC(=O)[O-])c1ccc(C)cc1Br,"[-0.399383, -0.00547, -0.003588, -0.217183, -0.001649, -0.307711, 0.754683, -0.822741, -0.871312, 0.112822, -0.155604, -0.156119, 0.173703, -0.375529, -0.208701, 0.055977, -0.151912, 0.278233, 0.098862, 0.098862, 0.06705, 0.06705, 0.11391, 0.11391, 0.130824, 0.116058, 0.121764, 0.121764, 0.121764, 0.12966]"
Cc1cc(S(=O)(=O)N(Cc2nccn2C)C2CC2)c(C)s1,"[-0.36166, 0.111062, -0.201217, -0.217424, 1.15215, -0.617497, -0.617497, -0.32311, -0.098074, 0.261171, -0.558261, -0.040132, -0.132164, 0.053299, -0.239823, 0.076558, -0.240003, -0.240003, 0.130295, -0.379358, 0.043863, 0.134479, 0.134479, 0.134479, 0.143319, 0.10473, 0.10473, 0.125381, 0.155612, 0.129971, 0.129971, 0.129971, 0.070508, 0.127758, 0.127758, 0.127758, 0.127758, 0.143053, 0.143053, 0.143053]"
Cc1c(-c2ccc(OCC(F)(F)F)nc2)[nH]n(C)c1=O,"[-0.322359, -0.123498, 0.140122, -0.031425, -0.040395, -0.241563, 0.431018, -0.234179, -0.16197, 0.763928, -0.251331, -0.251331, -0.251331, -0.445745, 0.096275, -0.303794, -0.046491, -0.231071, 0.44231, -0.683909, 0.119694, 0.119694, 0.119694, 0.131261, 0.159234, 0.146124, 0.146124, 0.103236, 0.344069, 0.119203, 0.119203, 0.119203]"
COc1cc(NC(=O)c2ccccc2)c(C)cc1[N+]#N,"[-0.133982, -0.17275, 0.270768, -0.322821, 0.288507, -0.373256, 0.573725, -0.539299, -0.065936, -0.113493, -0.086423, -0.080981, -0.086423, -0.113493, 0.07248, -0.382179, -0.149352, 0.004971, 0.324759, 0.032232, 0.125312, 0.125312, 0.125312, 0.156042, 0.32257, 0.12564, 0.115675, 0.112602, 0.115675, 0.12564, 0.141753, 0.141753, 0.141753, 0.177909]"
CNc1nnc(SCc2ccc(Cl)cc2Cl)n1C,"[-0.163203, -0.437447, 0.413836, -0.47034, -0.383231, 0.21066, -0.062094, -0.170554, 0.04299, -0.095833, -0.166725, 0.175952, -0.129475, -0.225804, 0.12371, -0.10689, -0.057721, -0.211152, 0.099733, 0.099733, 0.099733, 0.341556, 0.120432, 0.120432, 0.135013, 0.141627, 0.163173, 0.130629, 0.130629, 0.130629]"
P(=O)(OCC)(OCC)N[NH+]=Cc1[n+]([O-])cccc1,"[1.306742, -0.692352, -0.420806, 0.150981, -0.377268, -0.427169, 0.154879, -0.374431, -0.47198, 0.023041, 0.079943, 0.025843, 0.341084, -0.412652, -0.046585, -0.0439, -0.065531, -0.125403, 0.076895, 0.089507, 0.120297, 0.146774, 0.090711, 0.086848, 0.077182, 0.142045, 0.123344, 0.10159, 0.296028, 0.315866, 0.146542, 0.156604, 0.139763, 0.136222, 0.129347]"
OCC1C=CC([NH2+]C2CC[NH+](CCc3ccc(F)cc3)CC2)C1,"[-0.63567, 0.098655, -0.00886, -0.106752, -0.192032, 0.156718, -0.254744, 0.144956, -0.220924, -0.038922, -0.016168, -0.039146, -0.20178, 0.086603, -0.125166, -0.230334, 0.291777, -0.173865, -0.230334, -0.125166, -0.038922, -0.220924, -0.226496, 0.428771, 0.061246, 0.061246, 0.071516, 0.127014, 0.138142, 0.094932, 0.35221, 0.35221, 0.102777, 0.123299, 0.123299, 0.12801, 0.12801, 0.332462, 0.110361, 0.110361, 0.105571, 0.105571, 0.123134, 0.145081, 0.145081, 0.123134, 0.12801, 0.12801, 0.123299, 0.123299, 0.105718, 0.105718]"
C#CCNc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,"[-0.389812, -0.009266, 0.051431, -0.362215, 0.276705, -0.227788, -0.044136, -0.185469, 1.147726, -0.66842, -0.661131, -0.322673, -0.081415, 0.243335, -0.402643, -0.392582, 0.235199, -0.401776, -0.091721, -0.057215, -0.201258, 0.283881, 0.102119, 0.102119, 0.332548, 0.138538, 0.123736, 0.093929, 0.093929, 0.039848, 0.124083, 0.124083, 0.124083, 0.039848, 0.124083, 0.124083, 0.124083, 0.093929, 0.093929, 0.123736, 0.138538]"
NC1=NC(Cc2c(F)cccc2Cl)(c2cccs2)C(=O)N1,"[-0.700737, 0.612695, -0.729442, 0.148026, -0.183489, -0.069393, 0.260638, -0.146547, -0.237014, -0.04699, -0.188544, 0.120849, -0.118143, -0.015347, -0.17311, -0.113648, -0.196023, 0.045563, 0.546046, -0.581002, -0.471607, 0.388224, 0.388224, 0.111902, 0.111902, 0.146671, 0.123899, 0.134359, 0.136075, 0.128331, 0.164023, 0.403609]"
Cc1cccn2c(=O)c(C3OCCO3)c(Cl)nc12,"[-0.367583, 0.075792, -0.083571, -0.135531, 0.033426, -0.072531, 0.510705, -0.619703, -0.310394, 0.393575, -0.372545, 0.045741, 0.045741, -0.372545, 0.329456, -0.065034, -0.506989, 0.320065, 0.130501, 0.130501, 0.130501, 0.146456, 0.154339, 0.136804, 0.032669, 0.072539, 0.072539, 0.072539, 0.072539]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)[NH2+]Cc1c(C)cccc1,"[1.325471, -0.99624, -0.99624, -0.987975, -0.406906, 1.325471, -0.99624, -0.99624, -0.987975, -0.134546, -0.034916, 0.013464, 0.111243, -0.380793, -0.168351, -0.114914, -0.114351, -0.146563, 0.10754, 0.291855, 0.291855, 0.097029, 0.097029, 0.122707, 0.122707, 0.122707, 0.11014, 0.107289, 0.109869, 0.105872]"
C[NH+]1CCN(c2c(N3CC[NH+](C)CC3)c(=O)c2=O)CC1,"[-0.248902, 0.037787, -0.067411, -0.064199, -0.075639, 0.01424, 0.01424, -0.075639, -0.064199, -0.067411, 0.037787, -0.248902, -0.067411, -0.064199, 0.27333, -0.503633, 0.27333, -0.503633, -0.064199, -0.067411, 0.144229, 0.144229, 0.144229, 0.347405, 0.136518, 0.136518, 0.109968, 0.109968, 0.109968, 0.109968, 0.136518, 0.136518, 0.347405, 0.144229, 0.144229, 0.144229, 0.136518, 0.136518, 0.109968, 0.109968, 0.109968, 0.109968, 0.136518, 0.136518]"
O=C1C=C2[C@](O)(C=C1)[C@H]1[C@@H]([C@H]3[C@@](C)(C(=O)CC3)CC1)CC2,"[-0.61363, 0.519268, -0.31141, 0.115458, 0.263377, -0.608162, -0.085058, -0.227927, -0.076218, -0.02077, -0.035473, 0.036903, -0.372153, 0.505817, -0.575685, -0.279796, -0.151326, -0.163177, -0.14428, -0.149455, -0.168299, 0.142084, 0.440836, 0.126275, 0.140693, 0.075782, 0.055643, 0.066809, 0.123027, 0.123027, 0.123027, 0.132503, 0.132503, 0.085221, 0.085221, 0.081813, 0.081813, 0.081683, 0.081683, 0.082034, 0.082034, 0.09914, 0.09914]"
CCOC1COCC1n1ccnc1-c1cc(F)ccc1-n1cccn1,"[-0.364762, 0.115018, -0.323645, 0.13318, 0.009846, -0.33883, 0.028559, 0.028699, -0.048939, -0.093047, -0.027664, -0.539425, 0.237738, -0.023742, -0.241534, 0.310663, -0.160631, -0.202443, -0.117587, 0.084026, 0.139432, -0.049982, -0.233275, 0.017319, -0.395245, 0.113097, 0.113097, 0.113097, 0.053178, 0.053178, 0.068183, 0.07635, 0.07635, 0.068946, 0.068946, 0.088964, 0.144006, 0.125465, 0.163739, 0.164123, 0.138986, 0.141384, 0.154575, 0.130603]"
Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(N)=O,"[-0.444612, 0.385095, -0.231492, 0.539294, -0.606553, 0.047699, -0.402935, 0.577151, -0.668256, -0.05191, -0.118976, -0.090252, -0.092948, -0.090252, -0.118976, -0.054974, -0.224103, 0.650409, -0.689837, -0.714959, 0.160108, 0.160108, 0.160108, 0.372252, 0.121119, 0.112494, 0.109988, 0.112494, 0.121119, 0.171694, 0.399952, 0.399952]"
[NH3+]C(c1ccc(I)cc1Cl)C(F)(F)F,"[-0.440556, -0.040197, -0.027834, -0.089888, -0.124592, 0.090724, -0.076524, -0.186059, 0.121817, -0.084455, 0.730692, -0.240887, -0.240887, -0.240887, 0.402672, 0.402672, 0.402672, 0.190806, 0.152778, 0.138529, 0.159407]"
Cn1c(Cl)c[nH+]c1CNc1cc(F)cc(F)c1F,"[-0.239636, 0.017539, 0.112669, -0.027204, -0.093526, -0.228693, 0.29769, -0.098142, -0.351533, 0.183403, -0.369523, 0.330734, -0.160573, -0.397657, 0.223882, -0.135208, 0.031468, -0.124005, 0.159535, 0.144781, 0.143617, 0.20228, 0.407321, 0.149629, 0.121728, 0.330073, 0.18052, 0.18883]"
COc1cc(OC)c(C(C#N)[NH2+]C2CCCC2)c(OC)c1,"[-0.130445, -0.219004, 0.33858, -0.407637, 0.280564, -0.190567, -0.13084, -0.263438, 0.093848, 0.306947, -0.456517, -0.267361, 0.156902, -0.190982, -0.122837, -0.122837, -0.190982, 0.280564, -0.190567, -0.13084, -0.407637, 0.11141, 0.11141, 0.11141, 0.151125, 0.112819, 0.112819, 0.112819, 0.149609, 0.35248, 0.35248, 0.087055, 0.102405, 0.102405, 0.075111, 0.075111, 0.075111, 0.075111, 0.102405, 0.102405, 0.112819, 0.112819, 0.112819, 0.151125]"
O(c1ccc([C@H]2Nc3c(N4CCCCC4)nc(N)nc3NC2)cc1)C,"[-0.255475, 0.261825, -0.229546, -0.110945, 0.013243, 0.093851, -0.4328, -0.090894, 0.293049, -0.222642, -0.018648, -0.151118, -0.118319, -0.151118, -0.018648, -0.641401, 0.613689, -0.74659, -0.687085, 0.373558, -0.371746, -0.016347, -0.110945, -0.229546, -0.125054, 0.130062, 0.108413, 0.054068, 0.252625, 0.066648, 0.066648, 0.07847, 0.07847, 0.070815, 0.070815, 0.07847, 0.07847, 0.066648, 0.066648, 0.376731, 0.376731, 0.341742, 0.08221, 0.08221, 0.108413, 0.130062, 0.104761, 0.104761, 0.104761]"
O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[N@H+]1[C@H]3O,"[-0.703179, 0.567629, -0.260017, -0.105502, -0.177376, 0.124827, -0.110678, -0.203549, -0.040581, -0.050098, -0.212272, 0.089537, -0.189999, -0.124318, -0.151785, -0.040376, -0.112237, 0.320314, -0.517796, 0.117813, 0.117813, 0.075372, 0.075372, 0.088066, 0.088066, 0.054514, 0.097383, 0.104306, 0.104306, 0.085754, 0.088133, 0.088133, 0.068367, 0.102155, 0.102155, 0.080238, 0.080238, 0.09385, 0.09385, 0.115671, 0.115671, 0.324316, 0.09351, 0.442402]"
O=C([O-])CC(O)c1ccsc1Br,"[-0.775498, 0.747362, -0.837102, -0.364431, 0.27342, -0.64283, -0.013205, -0.158031, -0.178394, 0.067617, -0.036309, -0.058961, 0.127375, 0.127375, 0.041091, 0.367936, 0.143275, 0.16931]"
P([O-])([O-])(=O)/C=C/C(On1c2nc(N)[nH]c(=O)c2nc1)CO,"[1.36226, -1.026587, -1.026587, -1.033195, -0.365932, -0.122217, 0.120007, -0.193957, 0.085534, 0.240462, -0.574128, 0.619188, -0.673169, -0.460407, 0.534297, -0.60463, -0.112207, -0.410419, 0.076569, 0.046549, -0.538499, 0.132672, 0.107796, 0.064763, 0.366156, 0.366156, 0.3598, 0.144438, 0.070538, 0.070538, 0.37421]"
COC(C)(C)c1noc(-c2sc3ccc(F)cc3c2C)n1,"[-0.117566, -0.347511, 0.329211, -0.428607, -0.428607, 0.286684, -0.33043, -0.060552, 0.404062, -0.161332, 0.027366, 0.005365, -0.098901, -0.210371, 0.297139, -0.167857, -0.258334, 0.025316, 0.140908, -0.370119, -0.498357, 0.098116, 0.098116, 0.098116, 0.134823, 0.134823, 0.134823, 0.134823, 0.134823, 0.134823, 0.139335, 0.157137, 0.157479, 0.135085, 0.135085, 0.135085]"
[NH3+]Cc1csc2nc(-c3ccc4c(c3)OCO4)cn12,"[-0.417839, -0.002251, 0.132863, -0.297083, 0.082122, 0.21628, -0.538939, 0.145072, 0.034988, -0.14707, -0.199332, 0.155788, 0.160859, -0.231968, -0.278494, 0.225803, -0.281338, -0.17754, -0.005183, 0.399418, 0.399418, 0.399418, 0.138149, 0.138149, 0.209877, 0.118838, 0.14417, 0.132364, 0.089216, 0.089216, 0.165032]"
CC([NH3+])c1c(Cl)ccc(Br)c1F,"[-0.398025, 0.225157, -0.470712, -0.127578, 0.123731, -0.088187, -0.156185, -0.082919, -0.017578, -0.086387, 0.224667, -0.128981, 0.131948, 0.131948, 0.131948, 0.116486, 0.389534, 0.389534, 0.389534, 0.15043, 0.151637]"
Nc1c(N2CCC(=O)C2)[nH]c(=O)n1Cc1ccccc1,"[-0.690444, 0.21024, 0.029801, -0.201982, -0.009793, -0.303326, 0.561537, -0.581181, -0.181882, -0.449656, 0.621988, -0.750288, -0.207269, -0.040171, 0.07292, -0.151877, -0.093132, -0.106823, -0.093132, -0.151877, 0.351917, 0.351917, 0.073941, 0.073941, 0.14579, 0.14579, 0.128179, 0.128179, 0.376232, 0.10262, 0.10262, 0.109163, 0.105257, 0.106382, 0.105257, 0.109163]"
Cc1ccc(C)c(C(OCC[NH3+])c2ccccc2)c1,"[-0.370193, 0.153415, -0.171668, -0.15863, 0.101026, -0.370873, -0.015275, 0.125017, -0.321612, 0.016979, 0.023793, -0.44624, 0.033063, -0.135415, -0.095059, -0.105146, -0.092738, -0.147239, -0.209101, 0.117052, 0.117803, 0.117253, 0.110485, 0.10545, 0.123316, 0.118419, 0.114173, 0.058514, 0.074668, 0.07112, 0.102225, 0.102123, 0.397085, 0.4068, 0.404865, 0.107011, 0.108603, 0.102971, 0.107279, 0.110542, 0.108137]"
CC(C)(C)CCOc1ccc(F)cc1C#CC[NH3+],"[-0.387014, 0.268036, -0.387014, -0.387014, -0.229787, 0.071693, -0.273046, 0.217141, -0.195511, -0.198509, 0.267513, -0.171, -0.246994, 0.04398, -0.112389, -0.134389, 0.083948, -0.45723, 0.107667, 0.107667, 0.107667, 0.107667, 0.107667, 0.107667, 0.107667, 0.107667, 0.107667, 0.08579, 0.08579, 0.074504, 0.074504, 0.131442, 0.154045, 0.15917, 0.136, 0.136, 0.407112, 0.407112, 0.407112]"
Cc1nc(C)c(C2N=c3ccc(C(=O)[O-])cc3=N2)s1,"[-0.403364, 0.290542, -0.501168, 0.252169, -0.384531, -0.136928, 0.23499, -0.473927, 0.233302, -0.156694, -0.056649, -0.014288, 0.687108, -0.814218, -0.794491, -0.144439, 0.226637, -0.449567, 0.014853, 0.149017, 0.149017, 0.149017, 0.133249, 0.133249, 0.133249, 0.143699, 0.138342, 0.124229, 0.137594]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)c2cccn2C)c(C)c1,"[-0.383762, 0.221983, -0.234845, 0.202922, -0.390966, -0.273745, 1.18485, -0.609005, -0.609005, -0.300912, -0.215592, 0.512372, -0.620882, -0.062513, -0.184006, -0.213914, -0.059789, 0.101526, -0.235142, 0.202922, -0.390966, -0.234845, 0.129515, 0.129515, 0.129515, 0.132901, 0.129544, 0.129544, 0.129544, 0.125667, 0.125667, 0.125667, 0.141844, 0.137909, 0.138136, 0.122272, 0.122272, 0.122272, 0.129544, 0.129544, 0.129544, 0.132901]"
Cn1c(=O)c2ccc(-c3cccs3)nc2n1CC(=O)NC(C)(C)C,"[-0.229937, -0.084188, 0.483311, -0.629323, -0.191963, 0.006787, -0.201001, 0.263265, -0.067941, -0.133507, -0.119976, -0.173809, 0.085817, -0.414386, 0.290578, -0.065153, -0.185753, 0.584109, -0.696419, -0.465277, 0.401737, -0.419368, -0.419368, -0.419368, 0.120366, 0.120366, 0.120366, 0.136064, 0.140984, 0.145252, 0.134529, 0.168856, 0.134468, 0.134468, 0.347119, 0.122033, 0.122033, 0.122033, 0.122033, 0.122033, 0.122033, 0.122033, 0.122033, 0.122033]"
CC(C)(CO)Nc1nc2nonc2nc1N1CCCCCC1,"[-0.416744, 0.322946, -0.417939, 0.046892, -0.606121, -0.375133, 0.330836, -0.433237, 0.252084, -0.348089, 0.068373, -0.324931, 0.248224, -0.444904, 0.264351, -0.143285, -0.029455, -0.135084, -0.127529, -0.127773, -0.141089, -0.012388, 0.126433, 0.126433, 0.126433, 0.126433, 0.126433, 0.126433, 0.063025, 0.063025, 0.4231, 0.315136, 0.075301, 0.075301, 0.08657, 0.08657, 0.069907, 0.069907, 0.069907, 0.069907, 0.08657, 0.08657, 0.075301, 0.075301]"
COc1ccccc1N(C(F)F)S(=O)(=O)c1cccs1,"[-0.130997, -0.196481, 0.193354, -0.230111, -0.063159, -0.12838, -0.138291, 0.064558, -0.423831, 0.553205, -0.2481, -0.2481, 1.180265, -0.602063, -0.602063, -0.247085, -0.05747, -0.110545, -0.146518, 0.187629, 0.105969, 0.105969, 0.105969, 0.133584, 0.114509, 0.110886, 0.129445, 0.096673, 0.148764, 0.14522, 0.197192]"
Cn1cc(C(C[NH3+])c2ccccc2)c2cccc(Cl)c12,"[-0.228802, 0.038088, -0.114357, -0.069889, -0.055494, 0.015482, -0.430227, 0.067901, -0.161217, -0.091288, -0.113833, -0.091288, -0.161217, -0.023543, -0.141797, -0.107458, -0.188464, 0.074906, -0.124012, 0.038749, 0.11796, 0.11796, 0.11796, 0.1448, 0.095441, 0.103345, 0.103345, 0.391497, 0.391497, 0.391497, 0.114753, 0.105702, 0.107313, 0.105702, 0.114753, 0.108301, 0.108361, 0.127569]"
CCOC(=O)c1coc2cc(C[NH+](C)C)c(O)c(Cl)c12,"[-0.364384, 0.127881, -0.297248, 0.62033, -0.606526, -0.197958, 0.099415, -0.140705, 0.184659, -0.220035, -0.026596, -0.08232, 0.083641, -0.248213, -0.248213, 0.20506, -0.490004, -0.017897, -0.064797, -0.039979, 0.118067, 0.118067, 0.118067, 0.068304, 0.068304, 0.158279, 0.17396, 0.13474, 0.13474, 0.326289, 0.144235, 0.144235, 0.144235, 0.144235, 0.144235, 0.144235, 0.439664]"
CCn1c(NC(=O)c2ccoc2)nc2cc(Br)ccc12,"[-0.357504, 0.028142, -0.12122, 0.475948, -0.441974, 0.604969, -0.601634, -0.160367, -0.209196, 0.024797, -0.109752, 0.042769, -0.606557, 0.174346, -0.220495, 0.105327, -0.158023, -0.154331, -0.162366, 0.083695, 0.11824, 0.11824, 0.11824, 0.100404, 0.100404, 0.320843, 0.16177, 0.151425, 0.156687, 0.149269, 0.129185, 0.138718]"
OC1(C)C2C(O)C3(C4(C)C(C(CO)(C)CC(O)C4)CCC3C2)CC1,"[-0.680059, 0.383247, -0.443671, -0.128981, 0.192965, -0.611438, -0.009385, 0.134801, -0.379438, -0.06857, 0.124259, 0.073403, -0.622446, -0.384766, -0.256824, 0.280061, -0.673432, -0.273481, -0.151011, -0.147422, -0.009232, -0.185665, -0.157517, -0.220602, 0.437946, 0.125154, 0.121299, 0.120058, 0.072042, 0.05048, 0.414596, 0.106991, 0.111706, 0.1056, 0.053363, 0.065079, 0.042658, 0.408992, 0.10698, 0.106574, 0.113999, 0.092004, 0.090806, 0.020591, 0.432704, 0.088725, 0.092868, 0.071007, 0.073825, 0.074336, 0.074601, 0.054788, 0.079286, 0.076193, 0.079598, 0.076046, 0.080047, 0.094264]"
c1ccc2c(c1)c1ccccc1c1nn3nnnc3nc21,"[-0.056762, -0.093907, -0.087597, -0.02433, 0.045816, -0.13967, 0.037607, -0.138132, -0.061018, -0.090417, -0.102375, -0.00962, 0.136654, -0.187089, 0.189708, -0.184171, -0.057791, -0.385839, 0.37742, -0.354469, 0.211952, 0.11854, 0.121733, 0.112041, 0.133622, 0.133622, 0.11854, 0.121733, 0.114199]"
S=C1N=C(N)C(Cc2cc(OC)c(OC)c(OC)c2)(C)C(=O)N1,"[-0.730466, 0.518787, -0.614542, 0.510752, -0.550626, -0.025661, -0.201515, 0.147921, -0.299925, 0.184692, -0.2319, -0.129334, 0.007156, -0.234662, -0.141368, 0.186321, -0.233324, -0.126594, -0.298433, -0.373393, 0.579878, -0.543838, -0.416957, 0.386501, 0.411814, 0.116642, 0.114466, 0.141301, 0.096436, 0.103733, 0.105104, 0.102144, 0.10236, 0.11406, 0.103914, 0.104054, 0.094666, 0.12596, 0.131189, 0.138263, 0.135503, 0.388922]"
Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)CC2=O,"[-0.392226, 0.200055, -0.294134, -0.194839, 0.172831, -0.098376, 0.16946, -0.176602, -0.185379, 0.155637, 0.177255, -0.27158, -0.271297, 0.221417, -0.270521, -0.231662, 0.112681, -0.364526, -0.29955, 0.501192, -0.654535, 0.131299, 0.131299, 0.131299, 0.142028, 0.13478, 0.148455, 0.167889, 0.092531, 0.092531, 0.104563, 0.104563, 0.053462, 0.108318, 0.108318, 0.108318, 0.117524, 0.117524]"
CC1=CC(C)(C)[NH+]=C(Nc2nc3ccccc3o2)N1,"[-0.405648, 0.28899, -0.340106, 0.397957, -0.422268, -0.422268, -0.417255, 0.594927, -0.447557, 0.574789, -0.568296, 0.147745, -0.160128, -0.100866, -0.094211, -0.191316, 0.174937, -0.240236, -0.412344, 0.141515, 0.141515, 0.141515, 0.157213, 0.129828, 0.129828, 0.129828, 0.129828, 0.129828, 0.129828, 0.385539, 0.420723, 0.135149, 0.11246, 0.113553, 0.155024, 0.359982]"
COc1ccc(OC)c(CC([NH3+])Cc2ccco2)c1,"[-0.125482, -0.264156, 0.240287, -0.223601, -0.21126, 0.172707, -0.218035, -0.135018, 0.025306, -0.224797, 0.215542, -0.474808, -0.286443, 0.213483, -0.261746, -0.20572, 0.003578, -0.17853, -0.260916, 0.102987, 0.102987, 0.102987, 0.130654, 0.129939, 0.104551, 0.104551, 0.104551, 0.109784, 0.109784, 0.084887, 0.391943, 0.391943, 0.391943, 0.130803, 0.130803, 0.161289, 0.147598, 0.127208, 0.138419]"
OCC(Cc1ccccn1)c1cccc(Br)c1,"[-0.627785, 0.105659, -0.036824, -0.238315, 0.279473, -0.189624, -0.021591, -0.159094, 0.107572, -0.463631, 0.092, -0.146112, -0.065417, -0.160441, 0.128786, -0.156707, -0.201266, 0.438667, 0.054586, 0.054586, 0.070011, 0.097587, 0.097587, 0.127161, 0.113981, 0.124889, 0.087404, 0.110473, 0.115086, 0.128207, 0.133092]"
Cn1nc(C([NH3+])CO)c2cc(Br)ccc12,"[-0.250237, 0.169262, -0.367288, 0.070295, 0.105834, -0.45726, 0.06026, -0.605934, -0.055382, -0.161839, 0.097078, -0.148607, -0.130718, -0.150995, 0.085586, 0.129919, 0.129919, 0.129919, 0.121223, 0.397147, 0.397147, 0.397147, 0.081462, 0.081462, 0.45036, 0.146792, 0.133826, 0.143623]"
O=C1N(CC(=O)OCC)[C@H](C)[C@@H](C(=O)C)[C@H](c2ccccc2)N1,"[-0.738468, 0.643215, -0.216067, -0.183385, 0.620363, -0.592625, -0.304503, 0.128309, -0.366839, 0.172808, -0.39905, -0.227198, 0.565543, -0.554428, -0.483433, 0.133351, 0.035297, -0.137623, -0.092356, -0.096365, -0.092356, -0.137623, -0.469963, 0.145624, 0.145624, 0.071335, 0.071335, 0.119467, 0.119467, 0.119467, 0.049822, 0.128021, 0.128021, 0.128021, 0.112794, 0.158824, 0.158824, 0.158824, 0.063031, 0.116071, 0.110219, 0.10548, 0.110219, 0.116071, 0.356833]"
COC(=O)CCCN1C(CO)=NC2CCCN=C12,"[-0.129524, -0.272555, 0.667894, -0.616057, -0.289308, -0.136294, -0.019312, -0.167828, 0.329267, 0.041646, -0.590608, -0.58686, 0.09777, -0.148804, -0.141933, 0.035144, -0.559612, 0.324396, 0.112396, 0.112396, 0.112396, 0.138474, 0.138474, 0.088733, 0.088733, 0.091005, 0.091005, 0.09349, 0.09349, 0.436336, 0.100616, 0.086169, 0.086169, 0.079578, 0.079578, 0.06677, 0.06677]"
SC[C@H]1O[C@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1O,"[-0.300895, -0.169746, 0.154952, -0.345426, 0.31951, -0.203623, 0.671044, -0.679326, -0.468627, 0.564872, -0.658869, -0.085816, -0.344784, 0.039283, -0.299816, 0.233027, -0.639974, 0.186459, 0.111143, 0.11892, 0.068412, 0.056351, 0.401372, 0.119752, 0.119383, 0.131198, 0.147067, 0.121511, 0.123321, 0.062112, 0.447214]"
CC(C)([NH3+])c1c(F)cc(Br)cc1F,"[-0.441181, 0.402272, -0.441181, -0.52221, -0.237241, 0.304387, -0.136438, -0.299148, 0.173772, -0.100705, -0.299148, 0.304387, -0.136438, 0.141593, 0.141593, 0.141593, 0.141593, 0.141593, 0.141593, 0.407036, 0.407036, 0.407036, 0.179104, 0.179104]"
CC(O)(c1cncnc1)c1ccc(Cl)cc1Cl,"[-0.435287, 0.349068, -0.616434, -0.061812, 0.121995, -0.431952, 0.265779, -0.431952, 0.121995, -0.070634, -0.086587, -0.170257, 0.173073, -0.133094, -0.225738, 0.136812, -0.101184, 0.135171, 0.135171, 0.135171, 0.439904, 0.110006, 0.096472, 0.110006, 0.132804, 0.142429, 0.15908]"
CCOC(=O)c1c(C(F)(F)F)[nH]c2cccc(OC)c2c1=O,"[-0.364949, 0.127668, -0.28679, 0.624386, -0.609596, -0.286608, 0.078382, 0.734973, -0.229643, -0.229643, -0.229643, -0.258612, 0.244424, -0.241027, -0.011365, -0.260293, 0.282856, -0.201458, -0.138529, -0.224309, 0.457656, -0.618391, 0.120544, 0.120544, 0.120544, 0.073444, 0.073444, 0.382938, 0.152903, 0.120899, 0.140448, 0.1116, 0.1116, 0.1116]"
Cc1nn(C)c(C)c1C(O)C(Cl)(Cl)Cl,"[-0.391331, 0.233979, -0.519904, 0.18069, -0.244752, 0.148464, -0.390597, -0.22439, 0.160537, -0.557298, 0.257591, -0.12409, -0.12409, -0.12409, 0.125346, 0.125346, 0.125346, 0.127475, 0.127475, 0.127475, 0.136964, 0.136964, 0.136964, 0.1091, 0.440829]"
CCc1cc(C)n(Cc2ccccc2C(=O)OC)c1C#N,"[-0.318332, -0.105051, 0.065722, -0.337995, 0.230753, -0.396805, -0.037772, -0.083844, 0.086271, -0.144014, -0.055467, -0.103257, -0.085414, -0.130503, 0.601684, -0.587209, -0.246851, -0.131737, -0.05752, 0.316731, -0.564854, 0.102386, 0.102386, 0.102386, 0.086442, 0.086442, 0.158452, 0.138513, 0.138513, 0.138513, 0.113008, 0.113008, 0.108947, 0.115286, 0.11923, 0.119266, 0.114229, 0.114229, 0.114229]"
O=S(=O)([O-])c1ccc2c3c(ccc(Cl)c13)CC2,"[-0.784807, 1.302571, -0.784807, -0.793433, -0.164201, -0.065703, -0.163177, 0.098568, -0.022105, 0.098568, -0.14779, -0.148487, 0.085763, -0.113831, 0.021667, -0.164917, -0.164917, 0.125792, 0.126972, 0.128405, 0.132555, 0.099329, 0.099329, 0.099329, 0.099329]"
O=C(N1CCOCC1)c1nc(-c2c(OC)cccc2)c2n1ccnc2,"[-0.630918, 0.432607, -0.115653, -0.080343, 0.03916, -0.347203, 0.03916, -0.080343, 0.121872, -0.431396, 0.130502, -0.077152, 0.228778, -0.217405, -0.133196, -0.238903, -0.064783, -0.137048, -0.106005, 0.024538, 0.056524, -0.04324, 0.023797, -0.391001, 0.097821, 0.100179, 0.100179, 0.079811, 0.079811, 0.079811, 0.079811, 0.100179, 0.100179, 0.108748, 0.108748, 0.108748, 0.131045, 0.112334, 0.109341, 0.115152, 0.143366, 0.12345, 0.118938]"
O=S(=O)(Cc1ccccc1)N1CCc2ccccc2C1CO,"[-0.640837, 1.190755, -0.640837, -0.372934, 0.114675, -0.146608, -0.095069, -0.096145, -0.095069, -0.146608, -0.34559, 0.008179, -0.182472, 0.072976, -0.157161, -0.099519, -0.108243, -0.150237, 0.001327, 0.061537, 0.074265, -0.615566, 0.183011, 0.183011, 0.118458, 0.110988, 0.110483, 0.110988, 0.118458, 0.071124, 0.071124, 0.102987, 0.102987, 0.112434, 0.106089, 0.107672, 0.116865, 0.086199, 0.063995, 0.063995, 0.428314]"
C[NH+](C)C1CCC2(CC[NH+](CC3CCOC3)CC2)c2ccccc21,"[-0.239811, 0.053351, -0.252349, 0.07334, -0.186057, -0.17685, 0.108226, -0.207531, -0.043697, -0.008689, -0.086868, -0.017767, -0.198266, 0.08475, -0.369279, 0.046135, -0.025057, -0.208473, 0.021901, -0.149517, -0.093979, -0.093671, -0.159179, -0.01165, 0.144915, 0.144991, 0.142933, 0.315491, 0.155901, 0.128404, 0.148436, 0.106913, 0.098612, 0.097831, 0.096954, 0.092349, 0.110251, 0.098155, 0.124846, 0.11884, 0.323915, 0.125296, 0.117058, 0.077889, 0.101304, 0.096557, 0.054141, 0.056284, 0.072614, 0.058984, 0.116088, 0.117611, 0.110811, 0.102906, 0.125567, 0.110332, 0.109705, 0.138103]"
O=C(Nc1ccc(F)cc1)c1nscc1NCc1ccncc1,"[-0.575019, 0.530528, -0.390946, 0.217462, -0.161287, -0.221443, 0.284078, -0.172602, -0.221443, -0.161287, 0.04495, -0.409763, 0.241157, -0.319931, 0.182408, -0.389851, -0.014262, 0.133443, -0.189788, 0.111147, -0.440631, 0.111147, -0.189788, 0.347781, 0.137677, 0.150469, 0.150469, 0.137677, 0.191018, 0.266991, 0.083459, 0.083459, 0.132116, 0.094243, 0.094243, 0.132116]"
CNc1scnc1S(=O)(=O)c1ccc(C)cc1,"[-0.172727, -0.248708, 0.178308, 0.03078, 0.008199, -0.326982, -0.180288, 1.08926, -0.669789, -0.669789, -0.12447, -0.07424, -0.15212, 0.19471, -0.38535, -0.15212, -0.07424, 0.111514, 0.111514, 0.111514, 0.333474, 0.171672, 0.122826, 0.130229, 0.127922, 0.127922, 0.127922, 0.130229, 0.122826]"
Cc1nc(C(=O)[O-])c(CC(C)(C)C)c(C(F)(F)F)n1,"[-0.44395, 0.506949, -0.468522, 0.146398, 0.663181, -0.777129, -0.771664, 0.031139, -0.230068, 0.273982, -0.385793, -0.389885, -0.387878, 0.043861, 0.734223, -0.2341, -0.243043, -0.252576, -0.443763, 0.148282, 0.148282, 0.148282, 0.098459, 0.098459, 0.109653, 0.109653, 0.109653, 0.109653, 0.109653, 0.109653, 0.109653, 0.109653, 0.109653]"
S1C2=N/C(=C\c3occc3)C(=O)N2c2nc[nH]c(=O)c21,"[0.116625, 0.279674, -0.484278, 0.071264, -0.157461, 0.21347, -0.170136, 0.078809, -0.195128, -0.188114, 0.503179, -0.556775, -0.205165, 0.382828, -0.485005, 0.292816, -0.330642, 0.570679, -0.663477, -0.274877, 0.164872, 0.143901, 0.159371, 0.176151, 0.155653, 0.401766]"
[O-]C(=O)c1c(=O)n2c(nc1)C(=NNc1[n-]nnn1)CC[C@H]2C,"[-0.818462, 0.726983, -0.811709, -0.260007, 0.533224, -0.598993, -0.177561, 0.321968, -0.495476, 0.152171, 0.155779, -0.284006, -0.253193, 0.436717, -0.483422, -0.242717, -0.2613, -0.427897, -0.189885, -0.178065, 0.188077, -0.386043, 0.121472, 0.352659, 0.11556, 0.109405, 0.112313, 0.101701, 0.076445, 0.121857, 0.118333, 0.124074]"
CCCNS(=O)(=O)c1ccc2c(c1)NCC(C(C)C)O2,"[-0.324858, -0.094896, 0.047553, -0.570577, 1.215982, -0.671876, -0.660965, -0.143595, -0.101359, -0.191056, 0.193468, 0.132135, -0.182116, -0.422515, -0.057136, 0.142169, 0.061763, -0.360541, -0.36525, -0.26732, 0.103894, 0.102331, 0.100058, 0.079915, 0.070284, 0.069311, 0.05817, 0.359564, 0.118884, 0.145447, 0.146299, 0.330802, 0.076232, 0.100999, 0.056906, 0.059381, 0.109258, 0.107372, 0.099348, 0.109346, 0.112673, 0.104517]"
Brc1c(C)c2c(c(C)c1)C(=NNC(=S)N)CC2,"[-0.13197, 0.064869, 0.056062, -0.363413, 0.040958, -0.093714, 0.164702, -0.365538, -0.222955, 0.202285, -0.243714, -0.227966, 0.515589, -0.818035, -0.619095, -0.205833, -0.151664, 0.121487, 0.124924, 0.121395, 0.124213, 0.109466, 0.111593, 0.129218, 0.339271, 0.393743, 0.392412, 0.117749, 0.116023, 0.099582, 0.098355]"
COc1cc(Br)c(Br)c(CO)c1O,"[-0.129227, -0.199061, 0.150455, -0.25858, 0.061357, -0.118479, 0.00718, -0.109713, -0.075336, 0.126741, -0.629095, 0.182812, -0.50433, 0.110833, 0.110833, 0.110833, 0.154401, 0.061777, 0.061777, 0.439168, 0.445655]"
Oc1ccccc1SCc1nnsc1Cl,"[-0.525569, 0.302488, -0.22488, -0.061498, -0.137165, -0.098434, -0.086567, -0.117549, -0.198765, 0.134945, -0.151801, -0.203221, 0.208431, -0.021307, 0.019472, 0.401084, 0.1371, 0.11331, 0.111806, 0.117671, 0.140226, 0.140226]"
CCC(COC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,"[-0.324004, -0.106101, -0.045283, 0.036692, -0.282606, 0.632239, -0.607051, -0.143976, -0.13949, -0.137807, -0.023018, -0.251191, 0.705636, -0.757613, -0.770338, -0.02485, 0.079943, -0.15397, -0.096576, -0.113823, -0.096576, -0.15397, 0.100651, 0.100651, 0.100651, 0.073381, 0.073381, 0.07519, 0.07691, 0.07691, 0.116991, 0.08665, 0.08665, 0.088762, 0.088762, 0.084132, 0.084132, 0.391638, 0.391638, 0.07296, 0.07296, 0.108748, 0.104933, 0.103373, 0.104933, 0.108748]"
s1c2c(cc1)[C@H]1[N@@H+](C[C@@H]2c2ccccc2)CCC1,"[0.058224, -0.05942, -0.029567, -0.15564, -0.192194, 0.120069, -0.036528, -0.066176, -0.04419, 0.072467, -0.153787, -0.087959, -0.109871, -0.089951, -0.152515, -0.031635, -0.141447, -0.178607, 0.1377, 0.165318, 0.112638, 0.351043, 0.13376, 0.111548, 0.10446, 0.11432, 0.104695, 0.108261, 0.109149, 0.114283, 0.113819, 0.112509, 0.089169, 0.097358, 0.092114, 0.106581]"
O=c1oc(C=Cc2ccco2)nc2sc3c(c12)CCC3,"[-0.613539, 0.628916, -0.295658, 0.481605, -0.249888, -0.087324, 0.189576, -0.194067, -0.20358, 0.062861, -0.158314, -0.486736, 0.191956, 0.062244, -0.01215, 0.055703, -0.234566, -0.151179, -0.103885, -0.145055, 0.152033, 0.135255, 0.163999, 0.155446, 0.137127, 0.087738, 0.087738, 0.078818, 0.078818, 0.093053, 0.093053]"
CC1=CCC2(CC1)COC(C)(CC1=NCCN1)OC2,"[-0.379141, 0.123249, -0.206178, -0.157036, 0.06967, -0.174564, -0.158605, 0.020634, -0.388467, 0.518931, -0.486693, -0.348842, 0.451027, -0.632342, 0.014811, 0.009506, -0.452316, -0.388467, 0.020634, 0.112643, 0.112643, 0.112643, 0.099185, 0.084028, 0.084028, 0.081343, 0.081343, 0.084949, 0.084949, 0.072269, 0.072269, 0.141477, 0.141477, 0.141477, 0.135541, 0.135541, 0.073907, 0.073907, 0.065356, 0.065356, 0.343323, 0.072269, 0.072269]"
O=C([O-])CCCc1ccc2c(c1Br)C=CC2,"[-0.82604, 0.748648, -0.881195, -0.281438, -0.09101, -0.168056, 0.065384, -0.151466, -0.156669, 0.07446, 0.008548, -0.001689, -0.131012, -0.170786, -0.089397, -0.182801, 0.111812, 0.111812, 0.07063, 0.07063, 0.084421, 0.084421, 0.109742, 0.11726, 0.117956, 0.116826, 0.119504, 0.119504]"
CC(CC1CCCC1)c1nc(-c2ccc(C#N)cn2)no1,"[-0.350227, -0.02059, -0.193263, 0.051703, -0.157508, -0.116587, -0.116587, -0.157508, 0.417689, -0.514343, 0.284494, 0.198602, -0.126576, -0.034048, 0.006004, 0.316349, -0.479644, 0.100276, -0.371196, -0.308233, -0.065043, 0.118659, 0.118659, 0.118659, 0.102279, 0.083636, 0.083636, 0.04857, 0.069624, 0.069624, 0.061188, 0.061188, 0.061188, 0.061188, 0.069624, 0.069624, 0.144178, 0.162048, 0.132663]"
O=C(NC1CCC1)C1=NOC2(C[NH+](Cc3occc3)CC2)C1,"[-0.665453, 0.522362, -0.413526, 0.199124, -0.197707, -0.123556, -0.194594, 0.093267, -0.198978, -0.187176, 0.304433, -0.134357, 0.016016, -0.129437, 0.168042, -0.171628, 0.031191, -0.205444, -0.233769, -0.029737, -0.231667, -0.277413, 0.343158, 0.05631, 0.08407, 0.093278, 0.072608, 0.072041, 0.091929, 0.08208, 0.158436, 0.149678, 0.338027, 0.147634, 0.158911, 0.130405, 0.150271, 0.166927, 0.126544, 0.110708, 0.124687, 0.119139, 0.147171, 0.135993]"
CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)NC2=O,"[-0.431814, 0.456229, -0.431814, -0.431814, -0.355931, 0.679798, -0.664759, -0.224898, -0.041953, -0.155304, 0.053465, -0.327113, 0.004013, 0.114975, -0.097827, -0.436875, 0.583263, -0.731386, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.099186, 0.099186, 0.118808, 0.076198, 0.076198, 0.073607, 0.073607, 0.103033, 0.100279, 0.100279, 0.374928]"
Cc1nc(Br)c(C(C)C)c(C(F)(F)F)n1,"[-0.446377, 0.520548, -0.455644, 0.267478, -0.061721, -0.026682, 0.098682, -0.363828, -0.363828, 0.05828, 0.72956, -0.239044, -0.239044, -0.239044, -0.430181, 0.152939, 0.152939, 0.152939, 0.060729, 0.111883, 0.111883, 0.111883, 0.111883, 0.111883, 0.111883]"
O=C(Nc1cccnc1)c1ccc(-n2ncc3ccccc23)o1,"[-0.61951, 0.513427, -0.394064, 0.207528, -0.138572, -0.126672, 0.072211, -0.413346, 0.004773, 0.035761, -0.137828, -0.294533, 0.321271, 0.053235, -0.332954, 0.001848, -0.023209, -0.106163, -0.116888, -0.069921, -0.180145, 0.11422, -0.219154, 0.350507, 0.131235, 0.13094, 0.092509, 0.117748, 0.185023, 0.19253, 0.153942, 0.123957, 0.114188, 0.118079, 0.138026]"
CC(=O)N(C)c1nc(C=Cc2nc(-c3ccccc3)cs2)cs1,"[-0.486382, 0.613381, -0.602447, -0.13589, -0.203117, 0.284125, -0.491154, 0.222624, -0.114957, -0.158895, 0.192386, -0.448813, 0.18272, 0.036223, -0.126512, -0.09758, -0.103772, -0.095598, -0.13527, -0.260223, 0.076306, -0.272881, 0.072138, 0.167306, 0.167306, 0.167306, 0.123572, 0.123572, 0.123572, 0.126982, 0.142868, 0.106459, 0.109545, 0.106668, 0.109545, 0.106459, 0.185138, 0.187289]"
O=C(NCc1occc1)[C@@]1(C)Oc2nccc(-c3ccccc3)c2C1,"[-0.679095, 0.513757, -0.380183, -0.046469, 0.191042, -0.18111, 0.012899, -0.207058, -0.242721, 0.251403, -0.421078, -0.29212, 0.387476, -0.508146, 0.118595, -0.228056, 0.089441, 0.061678, -0.140199, -0.094147, -0.102734, -0.094147, -0.140199, -0.07714, -0.231807, 0.354596, 0.096047, 0.096047, 0.128147, 0.148255, 0.158867, 0.142758, 0.142758, 0.142758, 0.095261, 0.130234, 0.116258, 0.110417, 0.109729, 0.110417, 0.116258, 0.120658, 0.120658]"
S(=O)(=O)(c1ccc(C2=C(c3ccccc3)[C@@H](C)N(C)O2)cc1)C,"[1.203087, -0.691822, -0.691822, -0.126502, -0.074718, -0.106787, 0.067793, 0.129535, -0.124852, 0.08988, -0.142882, -0.091414, -0.104104, -0.091414, -0.142882, 0.130276, -0.378637, -0.0883, -0.261077, -0.244216, -0.106787, -0.074718, -0.554013, 0.135197, 0.122961, 0.113975, 0.107932, 0.108056, 0.107932, 0.113975, 0.053143, 0.123384, 0.123384, 0.123384, 0.116841, 0.116841, 0.116841, 0.122961, 0.135197, 0.211459, 0.211459, 0.211459]"
CC(C)(C)OC(=O)N1Cc2[nH]n(C3CCOCC3)c(=O)c2C1,"[-0.432703, 0.456869, -0.432703, -0.432703, -0.349573, 0.695606, -0.670784, -0.240825, -0.072815, 0.210998, -0.2495, -0.109014, 0.126745, -0.231845, 0.07599, -0.364783, 0.07599, -0.231845, 0.44786, -0.670434, -0.233593, 0.010513, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.126419, 0.116489, 0.116489, 0.355422, 0.054315, 0.101022, 0.101022, 0.066248, 0.066248, 0.066248, 0.066248, 0.101022, 0.101022, 0.086491, 0.086491]"
Nc1c(C(=O)N2CCCC2)nsc1C(=O)NCc1cccs1,"[-0.590138, 0.266891, 0.0513, 0.466118, -0.646659, -0.119833, -0.015185, -0.134127, -0.134127, -0.015185, -0.351928, 0.195781, -0.302875, 0.563192, -0.649031, -0.408415, 0.012797, 0.001008, -0.172195, -0.122337, -0.193507, 0.044577, 0.344655, 0.344655, 0.075953, 0.075953, 0.084216, 0.084216, 0.084216, 0.084216, 0.075953, 0.075953, 0.320523, 0.087483, 0.087483, 0.13561, 0.131036, 0.161757]"
O=C([O-])c1cccnc1SNCc1cc(F)cc(F)c1,"[-0.811595, 0.70435, -0.796503, -0.128618, -0.0448, -0.155011, 0.100167, -0.379536, 0.171806, -0.017018, -0.425328, -0.023703, 0.149648, -0.309571, 0.340812, -0.163195, -0.376193, 0.340812, -0.163195, -0.309571, 0.131614, 0.128178, 0.09799, 0.284515, 0.079601, 0.079601, 0.153488, 0.187769, 0.153488]"
[O-][n+]1onc(C[NH2+]C(c2nc[nH]c2)C2CC[NH2+]CC2)c1C(=O)N,"[-0.360318, 0.4256, -0.02294, -0.234489, 0.187698, -0.056598, -0.222719, 0.069914, 0.085019, -0.536327, 0.153471, -0.216416, -0.086925, -0.033344, -0.185682, -0.002677, -0.190962, 0.003097, -0.200874, -0.134361, 0.619285, -0.638558, -0.670734, 0.134685, 0.170186, 0.346985, 0.350883, 0.126948, 0.127851, 0.373069, 0.161661, 0.098914, 0.091812, 0.10013, 0.110354, 0.103852, 0.371064, 0.36587, 0.107554, 0.100812, 0.119543, 0.104269, 0.407984, 0.375416]"
[NH3+]CCC1CCCSc2c(Br)cccc21,"[-0.448004, 0.054364, -0.198334, -0.004894, -0.159483, -0.112604, -0.120982, -0.147421, -0.028859, 0.077812, -0.143654, -0.147717, -0.073836, -0.147275, 0.059693, 0.399462, 0.399462, 0.399462, 0.093471, 0.093471, 0.092842, 0.092842, 0.060356, 0.080975, 0.080975, 0.084042, 0.084042, 0.108771, 0.108771, 0.132613, 0.115301, 0.114337]"
O=C([O-])C1(c2ccccc2)Cc2cc(F)cc(F)c2C1,"[-0.809799, 0.686064, -0.828997, -0.008569, 0.064832, -0.146511, -0.095211, -0.115125, -0.095211, -0.146511, -0.199365, 0.129337, -0.318477, 0.325747, -0.167082, -0.391466, 0.282841, -0.152626, -0.097273, -0.182318, 0.104985, 0.104612, 0.107536, 0.104612, 0.104985, 0.101994, 0.101994, 0.156298, 0.182755, 0.097975, 0.097975]"
CN(Cc1ccc(C[NH3+])cc1)c1nnc([O-])[nH]c1=O,"[-0.225811, -0.220498, -0.076443, 0.077958, -0.127686, -0.142329, 0.050638, 0.002366, -0.464585, -0.142956, -0.133359, 0.0999, -0.245501, -0.567323, 0.68848, -0.767219, -0.441516, 0.505258, -0.623205, 0.100986, 0.100986, 0.100986, 0.086251, 0.086251, 0.113372, 0.119568, 0.107433, 0.107433, 0.405163, 0.405163, 0.405163, 0.119568, 0.113372, 0.382135]"
[NH2+]=C(NCC=C(c1ccccc1)c1ccccc1)N,"[-0.713843, 0.673845, -0.44508, 0.037994, -0.188355, 0.008579, 0.068918, -0.144949, -0.091631, -0.11129, -0.086829, -0.151861, 0.068697, -0.148636, -0.092462, -0.108845, -0.092151, -0.147265, -0.680307, 0.41159, 0.413504, 0.3773, 0.099278, 0.084486, 0.115631, 0.114, 0.108965, 0.107678, 0.109043, 0.111126, 0.108839, 0.105067, 0.103923, 0.105235, 0.110069, 0.347007, 0.412729]"
CC1Cc2cc(-c3ccc(C[NH3+])c(F)c3)ccc2O1,"[-0.40766, 0.264717, -0.222643, 0.006987, -0.17819, 0.026364, 0.105213, -0.162166, -0.110092, -0.08154, 0.019599, -0.45335, 0.258137, -0.157293, -0.28115, -0.126025, -0.220209, 0.215581, -0.328663, 0.123375, 0.123375, 0.123375, 0.048338, 0.108974, 0.108974, 0.124055, 0.113514, 0.127078, 0.1131, 0.1131, 0.402068, 0.402068, 0.402068, 0.152599, 0.111234, 0.135088]"
Cc1nc2occn2c1-c1csc(Br)n1,"[-0.378564, 0.227938, -0.644886, 0.450131, -0.173323, -0.013251, -0.095111, -0.046174, -0.046013, 0.196636, -0.270512, 0.127294, 0.150449, -0.035736, -0.36662, 0.13338, 0.13338, 0.13338, 0.170334, 0.167423, 0.179846]"
CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,"[-0.516915, 0.723002, -0.519352, -0.270572, 0.311127, -0.314617, 0.429025, -0.471547, 0.244913, -0.290103, -0.369065, 0.499066, -0.461295, -0.199675, 0.498357, -0.614796, -0.069385, -0.222419, 0.182392, -0.199331, -0.038948, -0.114711, -0.086195, -0.09863, 0.181721, 0.181721, 0.181721, 0.177058, 0.177058, 0.177058, 0.128429, 0.128429, 0.128429, 0.137171, 0.124176, 0.121727, 0.124976]"
O=C1CCS(=O)(=O)N1c1ccc(Cl)cc1C(F)(F)F,"[-0.602973, 0.58825, -0.252622, -0.30681, 1.219738, -0.593738, -0.593738, -0.396151, 0.197742, -0.126813, -0.124098, 0.17003, -0.117197, -0.139476, -0.169436, 0.763026, -0.243182, -0.243182, -0.243182, 0.166463, 0.166463, 0.201088, 0.201088, 0.158535, 0.159967, 0.160208]"
Clc1n(C)c(/C=C/C(=O)c2ccc(O)cc2)nc1,"[-0.062838, 0.120985, 0.003052, -0.229187, 0.271772, -0.10518, -0.213855, 0.465558, -0.601046, -0.087035, -0.067764, -0.24155, 0.362504, -0.551755, -0.24155, -0.067764, -0.493237, -0.084895, 0.134309, 0.134309, 0.134309, 0.141067, 0.130703, 0.116888, 0.145299, 0.470568, 0.145299, 0.116888, 0.154146]"
[NH3+]Cc1noc(C(=O)NC2CCCc3ccccc32)n1,"[-0.442507, -0.050102, 0.34039, -0.281455, -0.048889, 0.288917, 0.492945, -0.617338, -0.389619, 0.149474, -0.180219, -0.117408, -0.167607, 0.072846, -0.156808, -0.102026, -0.113638, -0.135806, -0.015487, -0.467292, 0.411086, 0.411086, 0.411086, 0.169478, 0.169478, 0.356007, 0.074494, 0.09057, 0.09057, 0.078176, 0.078176, 0.086448, 0.086448, 0.108048, 0.106405, 0.108482, 0.105591]"
CCCC=C(CC)[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2c1[nH]c1ccccc21,"[-0.326558, -0.071268, -0.123902, -0.133437, 0.004733, -0.111737, -0.319361, 0.066284, -0.223115, 0.001034, 0.682831, -0.780797, -0.804888, -0.166555, -0.093876, 0.093409, -0.316646, 0.169861, -0.20388, -0.117681, -0.147574, -0.137873, -0.041509, 0.09888, 0.09888, 0.09888, 0.064366, 0.064366, 0.080295, 0.080295, 0.102383, 0.074589, 0.074589, 0.10188, 0.10188, 0.10188, 0.122044, 0.352868, 0.352868, 0.11386, 0.106714, 0.106714, 0.359889, 0.128292, 0.10318, 0.103235, 0.10968]"
N#Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2O)cc1,"[-0.504977, 0.321145, 0.038842, -0.099516, -0.099687, 0.02337, 0.308462, -0.495713, 0.234688, -0.132316, -0.117415, 0.154482, -0.126416, -0.149367, -0.105802, 0.461442, -0.600071, 0.050503, -0.395974, -0.099687, -0.099516, 0.147263, 0.134697, 0.137107, 0.146674, 0.14325, 0.44257, 0.134697, 0.147263]"
O=C(NN=Cc1c2nc3ncccc3cc2ccc1)C[N+](C)(C)C,"[-0.608991, 0.563089, -0.265287, -0.201028, 0.056096, -0.023191, 0.209008, -0.482632, 0.355759, -0.498623, 0.174382, -0.155999, -0.055356, -0.005392, -0.095495, 0.027672, -0.110538, -0.09672, -0.078277, -0.235088, 0.296864, -0.275785, -0.28057, -0.283638, 0.361501, 0.097789, 0.101541, 0.137246, 0.138222, 0.147748, 0.122529, 0.125158, 0.109548, 0.181471, 0.18277, 0.147557, 0.156225, 0.143456, 0.145061, 0.157118, 0.14806, 0.151531, 0.157754, 0.157453]"
ICCN1c2c(cccc2)C(=O)C1=O,"[-0.152008, -0.160595, 0.008333, -0.167237, 0.179791, -0.150853, -0.030784, -0.134299, -0.014699, -0.195008, 0.362755, -0.445043, 0.420769, -0.548587, 0.141178, 0.141178, 0.112977, 0.112977, 0.127552, 0.120193, 0.120687, 0.150727]"
FC(F)(F)c1cc(CCC[C@]2(C(=O)OCC)OC2)ccc1,"[-0.258873, 0.763572, -0.258873, -0.258873, -0.129671, -0.153139, 0.123677, -0.174187, -0.113472, -0.194823, 0.126062, 0.578314, -0.594281, -0.279191, 0.124681, -0.365013, -0.333507, -0.079699, -0.135993, -0.07984, -0.108146, 0.123453, 0.092405, 0.092405, 0.078097, 0.078097, 0.107878, 0.107878, 0.07588, 0.07588, 0.119718, 0.119718, 0.119718, 0.127974, 0.127974, 0.117482, 0.116163, 0.120557]"
CC(C)(NS(=O)(=O)c1sccc1Br)C(N)=O,"[-0.409933, 0.268977, -0.420894, -0.58549, 1.239555, -0.606165, -0.654702, -0.294197, 0.189343, -0.133413, -0.160032, 0.119153, -0.055296, 0.592812, -0.689053, -0.686941, 0.126637, 0.138214, 0.126008, 0.13006, 0.131282, 0.135276, 0.353136, 0.205056, 0.163876, 0.392032, 0.384698]"
Cn1c(=O)n(C)c2nc(Cl)c(CC(=O)c3ccccc3)n2c1=O,"[-0.205262, -0.202696, 0.606231, -0.608791, -0.146333, -0.2005, 0.421454, -0.544755, 0.15247, -0.04602, 0.097173, -0.322269, 0.505525, -0.536732, -0.041726, -0.119497, -0.090529, -0.096353, -0.090529, -0.119497, -0.207646, 0.634059, -0.546413, 0.132737, 0.132737, 0.132737, 0.13392, 0.13392, 0.13392, 0.163582, 0.163582, 0.118235, 0.115892, 0.113244, 0.115892, 0.118235]"
O=c1[nH]c2c(n3c1ncc3)C1(c3c-2cccc3)[NH+](CCC)CCC1,"[-0.640699, 0.505872, -0.325633, 0.149343, -0.071395, 0.069302, 0.112871, -0.471336, 0.031218, -0.113933, 0.153979, -0.022001, -0.003171, -0.122386, -0.082318, -0.08141, -0.10609, -0.046092, -0.032551, -0.108537, -0.315902, -0.03704, -0.139355, -0.200297, 0.383042, 0.142772, 0.168579, 0.140686, 0.118027, 0.114533, 0.134992, 0.308504, 0.08915, 0.120823, 0.086371, 0.073452, 0.112193, 0.103935, 0.105848, 0.1187, 0.134626, 0.109269, 0.097958, 0.113167, 0.120933]"
COc1ccc2ccccc2c1C([NH3+])C(F)(F)F,"[-0.133959, -0.19632, 0.237512, -0.217521, -0.092961, 0.043978, -0.132015, -0.115768, -0.071671, -0.17563, 0.049484, -0.156334, -0.028507, -0.428136, 0.722054, -0.239534, -0.239534, -0.239534, 0.111102, 0.111102, 0.111102, 0.137365, 0.126283, 0.116808, 0.112661, 0.112942, 0.106737, 0.167658, 0.400212, 0.400212, 0.400212]"
CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N,"[-0.220479, -0.071773, -0.07666, 0.075199, -0.149355, -0.089444, -0.106139, -0.089444, -0.149355, 0.291196, -0.216122, 0.327084, 0.09573, -0.182264, -0.197903, 0.049135, -0.145842, -0.45848, -0.051474, 0.326443, -0.561986, 0.125417, 0.125417, 0.125417, 0.109715, 0.109715, 0.110147, 0.107666, 0.10782, 0.107666, 0.110147, 0.165167, 0.158094, 0.139546]"
COC1=CCC2=C(C1)C1(C)CCCC(C)(CO)C1CC2,"[-0.122768, -0.264426, 0.229803, -0.31699, -0.115987, 0.018477, -0.02709, -0.23504, 0.139115, -0.388796, -0.174931, -0.113285, -0.172087, 0.130666, -0.383615, 0.07381, -0.623134, -0.06538, -0.161219, -0.15599, 0.100313, 0.100313, 0.100313, 0.1175, 0.081883, 0.081883, 0.097759, 0.097759, 0.10957, 0.10957, 0.10957, 0.071689, 0.071689, 0.070333, 0.070333, 0.068631, 0.068631, 0.103826, 0.103826, 0.103826, 0.04746, 0.04746, 0.437844, 0.057235, 0.072692, 0.072692, 0.077133, 0.077133]"
Cc1nn(C)c(C)c1OCC(=O)N(C)c1c(Cl)cccc1Cl,"[-0.369487, 0.161815, -0.523014, 0.181413, -0.244736, 0.086912, -0.380454, -0.002213, -0.233452, -0.082947, 0.501115, -0.645209, -0.153103, -0.236003, 0.052927, 0.092759, -0.082374, -0.159301, -0.04778, -0.159301, 0.092759, -0.082374, 0.130406, 0.130406, 0.130406, 0.127614, 0.127614, 0.127614, 0.132049, 0.132049, 0.132049, 0.129603, 0.129603, 0.129648, 0.129648, 0.129648, 0.141067, 0.131558, 0.141067]"
COc1ccc(C2(C)Nc3ccccc3C(=O)N2C(C)C)cc1,"[-0.129977, -0.247813, 0.266685, -0.232344, -0.079654, -0.042661, 0.376383, -0.448137, -0.459094, 0.253695, -0.221341, -0.05625, -0.159424, -0.077838, -0.176961, 0.515321, -0.687575, -0.260978, 0.230369, -0.389371, -0.389371, -0.079654, -0.232344, 0.106333, 0.106333, 0.106333, 0.130692, 0.1103, 0.130042, 0.130042, 0.130042, 0.339971, 0.132311, 0.109009, 0.108089, 0.106204, 0.057147, 0.114081, 0.114081, 0.114081, 0.114081, 0.114081, 0.114081, 0.1103, 0.130692]"
COc1ccccc1CC(C#N)C(=O)N(C)c1ccccc1,"[-0.134498, -0.218514, 0.211201, -0.23919, -0.078468, -0.141672, -0.130056, -0.019571, -0.157326, -0.138239, 0.355524, -0.507948, 0.510543, -0.6128, -0.120183, -0.235437, 0.168934, -0.18022, -0.084399, -0.107929, -0.084399, -0.18022, 0.105605, 0.105605, 0.105605, 0.125592, 0.110167, 0.105924, 0.119067, 0.103943, 0.103943, 0.164153, 0.126615, 0.126615, 0.126615, 0.132547, 0.110701, 0.108918, 0.110701, 0.132547]"
CCC(C)n1c(N)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.319336, -0.143899, 0.182157, -0.399589, -0.169305, 0.521202, -0.712977, -0.612785, -0.103899, 0.494699, -0.647351, -0.187774, -0.198239, 0.596642, -0.652802, -0.117128, -0.212128, 0.210401, 0.106923, 0.106923, 0.106923, 0.085999, 0.085999, 0.083883, 0.12371, 0.12371, 0.12371, 0.383891, 0.383891, 0.124728, 0.124728, 0.124728, 0.127455, 0.127455, 0.127455]"
[S+]1(O)Cn2c(c(COC(=O)NC)c(COC(=O)NC)c2C)C1,"[0.731768, -0.529146, -0.161713, -0.043096, 0.060496, -0.099357, 0.076772, -0.30819, 0.731522, -0.710849, -0.419284, -0.149974, -0.150866, 0.071486, -0.348692, 0.734332, -0.720217, -0.425551, -0.147392, 0.153511, -0.382077, -0.314069, 0.509575, 0.1968, 0.18199, 0.086169, 0.08004, 0.354204, 0.09263, 0.111655, 0.103776, 0.082456, 0.089201, 0.359928, 0.090727, 0.109738, 0.101374, 0.138915, 0.135851, 0.128533, 0.197775, 0.199249]"
CC(C)(CC1Cc2ccccc2C1)NC(=O)c1cn2c(n1)C[NH2+]CC2,"[-0.41667, 0.375008, -0.415871, -0.245222, 0.055832, -0.203767, 0.060558, -0.160327, -0.116166, -0.118355, -0.164338, 0.062708, -0.205753, -0.455596, 0.540669, -0.664929, 0.005182, -0.110747, 0.00503, 0.279516, -0.548753, -0.090334, -0.174603, -0.036347, -0.068366, 0.118169, 0.118169, 0.118169, 0.118169, 0.118169, 0.118169, 0.091209, 0.091209, 0.052742, 0.089783, 0.089783, 0.111128, 0.102332, 0.102332, 0.111128, 0.089783, 0.089783, 0.325649, 0.18063, 0.152797, 0.152797, 0.378194, 0.378194, 0.131832, 0.131832, 0.124745, 0.124745]"
CCCCn1c(SCC2=NC3=CC=C(C)CN3C(=O)C2)n[nH]c1=O,"[-0.324154, -0.069258, -0.148022, -0.012378, -0.161157, 0.196234, -0.052299, -0.23378, 0.347765, -0.485681, 0.286148, -0.206775, -0.174347, 0.146328, -0.380611, -0.051839, -0.178758, 0.569736, -0.652002, -0.371693, -0.345277, -0.242251, 0.603806, -0.698796, 0.100641, 0.102891, 0.093383, 0.071543, 0.061348, 0.08206, 0.066627, 0.089409, 0.093958, 0.171704, 0.143685, 0.136551, 0.124252, 0.126832, 0.125492, 0.124882, 0.090575, 0.095602, 0.164814, 0.178027, 0.394789]"
CS(=O)c1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1,"[-0.486971, 0.665305, -0.696677, 0.032068, -0.265272, 0.335779, -0.005279, -0.115652, -0.09273, -0.086719, -0.09273, -0.115652, -0.444348, -0.079661, 1.089456, -0.637826, -0.637826, -0.116482, -0.077559, -0.085456, -0.059889, -0.085456, -0.077559, 0.184049, 0.184049, 0.184049, 0.379867, 0.119979, 0.114917, 0.113393, 0.114917, 0.119979, 0.124135, 0.127304, 0.119064, 0.127304, 0.124135]"
COc1c(N)c(C)cc2sc(Br)nc12,"[-0.122457, -0.192008, 0.085353, 0.112457, -0.692881, 0.070359, -0.355145, -0.217628, -0.023257, 0.023494, 0.164436, -0.043927, -0.356848, 0.076464, 0.100232, 0.100232, 0.100232, 0.340319, 0.340319, 0.120119, 0.120119, 0.120119, 0.129899]"
BrCCOP([O-])(=O)OP([O-])([O-])=O,"[-0.429527, -0.073166, 0.118369, -0.457797, 1.510764, -0.937847, -0.960039, -0.645989, 1.604371, -0.991304, -0.988253, -0.997528, 0.089144, 0.116215, 0.011116, 0.031471]"
NC(=O)c1onc(S(=O)(=O)c2cc(F)ccc2F)c1N,"[-0.693408, 0.58991, -0.70263, -0.093965, 0.001394, -0.167154, -0.104814, 1.100625, -0.557677, -0.611394, -0.212803, -0.190307, 0.292647, -0.159319, -0.154625, -0.179311, 0.297994, -0.148921, 0.234914, -0.598954, 0.381171, 0.40729, 0.181401, 0.174294, 0.175277, 0.369978, 0.36839]"
COc1cc(F)c(-c2ccc(C[NH3+])c(F)c2)c(F)c1,"[-0.128614, -0.226252, 0.3296, -0.398116, 0.313071, -0.144331, -0.225733, 0.130359, -0.157739, -0.11503, -0.061875, 0.0258, -0.442579, 0.244758, -0.151496, -0.26967, 0.309088, -0.144538, -0.38571, 0.108522, 0.115973, 0.108561, 0.169642, 0.121765, 0.128469, 0.117357, 0.11747, 0.371495, 0.413017, 0.400119, 0.154526, 0.172092]"
S=c1n([C@H]2[C@H]3O[C@H](OC3)C(=O)C2)nc(-c2occc2)n1C,"[-0.611454, 0.259393, 0.087275, 0.06115, 0.118083, -0.341336, 0.226961, -0.334599, -0.00454, 0.444133, -0.562527, -0.318273, -0.375473, 0.216173, 0.112559, -0.153556, 0.052601, -0.197201, -0.18995, -0.005789, -0.215134, 0.126599, 0.109662, 0.102554, 0.101617, 0.101617, 0.16224, 0.16224, 0.141438, 0.15821, 0.17506, 0.130088, 0.130088, 0.130088]"
S(/C(F)=C(\C(=O)OC)C(F)(F)F)CC(=O)C,"[0.020844, 0.303719, -0.08585, -0.478318, 0.654911, -0.571996, -0.246286, -0.130012, 0.814743, -0.24999, -0.24999, -0.24999, -0.307731, 0.627129, -0.55159, -0.494151, 0.120057, 0.120057, 0.120057, 0.168584, 0.168584, 0.16574, 0.16574, 0.16574]"
Cc1ccccc1Cc1nc(CS(=O)c2cccc(F)c2)no1,"[-0.381439, 0.112207, -0.159351, -0.100909, -0.108229, -0.149403, 0.051494, -0.27858, 0.457766, -0.542675, 0.396395, -0.350515, 0.601931, -0.687185, -0.014736, -0.127741, -0.050923, -0.219339, 0.312638, -0.163978, -0.255641, -0.333754, -0.071248, 0.119935, 0.119935, 0.119935, 0.108127, 0.108151, 0.10835, 0.111124, 0.149594, 0.149594, 0.193076, 0.193076, 0.121484, 0.128435, 0.157298, 0.175104]"
O=C([C@]1(c2ccccc2)[C@H](C)O[C@]2(C1)CC[N@H+](C)CC2)C,"[-0.523377, 0.538289, -0.072262, 0.061786, -0.138677, -0.091377, -0.106691, -0.087226, -0.154279, 0.234189, -0.40948, -0.386443, 0.316485, -0.260869, -0.250823, -0.037953, 0.079814, -0.261042, -0.036108, -0.256068, -0.488945, 0.113403, 0.109604, 0.108429, 0.107915, 0.112002, 0.044628, 0.128328, 0.127191, 0.129416, 0.110314, 0.105648, 0.123887, 0.102122, 0.117416, 0.115122, 0.334234, 0.139368, 0.140916, 0.145073, 0.119624, 0.102058, 0.110333, 0.115827, 0.140091, 0.155595, 0.172512]"
Cc1cc(C)c(-n2cc(CO)c(C(=O)[O-])n2)c(C)c1,"[-0.37281, 0.176856, -0.235561, 0.113992, -0.370007, -0.020573, 0.179994, -0.105576, -0.083054, 0.127468, -0.647553, -0.012448, 0.705529, -0.807711, -0.79689, -0.421861, 0.113992, -0.370007, -0.235561, 0.119774, 0.119774, 0.119774, 0.119639, 0.122902, 0.122902, 0.122902, 0.16504, 0.061592, 0.061592, 0.437538, 0.122902, 0.122902, 0.122902, 0.119639]"
O=C(N(c1nn2c(n1)cccc2-c1ccc(OC)cc1)C)C1CC1,"[-0.622707, 0.556579, -0.135842, 0.446516, -0.457454, 0.136269, 0.305381, -0.612573, -0.208993, -0.042741, -0.208142, 0.140272, -0.013193, -0.098127, -0.217583, 0.269725, -0.242699, -0.130087, -0.234877, -0.089075, -0.222464, -0.155816, -0.208171, -0.202014, 0.152311, 0.131079, 0.144435, 0.117726, 0.138921, 0.103602, 0.114516, 0.103926, 0.134743, 0.117644, 0.127196, 0.117666, 0.127828, 0.130598, 0.11613, 0.123795, 0.122964, 0.122735]"
O=c1c(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1,"[-0.626436, 0.354113, -0.059637, 0.04988, -0.089274, -0.222304, 0.285046, -0.227245, -0.13388, -0.237876, -0.078951, -0.060934, 0.048308, -0.087965, -0.218167, 0.283345, -0.227326, -0.133636, -0.236555, -0.077903, 0.118882, 0.143883, 0.106373, 0.116971, 0.106309, 0.138743, 0.119537, 0.118351, 0.140515, 0.117509, 0.106277, 0.106384, 0.138235, 0.119428]"
CN(C)c1cnn(CCOc2ccc(Cl)cc2)c(=O)c1Cl,"[-0.236007, 0.022396, -0.236007, 0.143067, -0.049802, -0.236217, 0.063277, -0.088731, 0.040746, -0.260231, 0.257411, -0.210022, -0.139137, 0.1255, -0.165942, -0.139137, -0.210022, 0.418282, -0.682274, -0.131056, -0.072876, 0.119336, 0.119336, 0.119336, 0.119336, 0.119336, 0.119336, 0.131361, 0.11196, 0.11196, 0.08123, 0.08123, 0.140844, 0.135669, 0.135669, 0.140844]"
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](NC(=O)OC(C)(C)C)CC1,"[-0.291876, -0.082243, -0.055995, 0.681366, -0.796483, -0.769645, -0.025078, -0.024446, -0.214976, 0.186363, -0.518862, 0.756841, -0.686155, -0.390384, 0.458333, -0.432937, -0.432937, -0.432937, -0.214976, -0.024446, 0.145936, 0.145936, 0.12989, 0.120863, 0.330374, 0.112462, 0.112462, 0.112566, 0.112566, 0.057778, 0.355302, 0.125031, 0.125031, 0.125031, 0.125031, 0.125031, 0.125031, 0.125031, 0.125031, 0.125031, 0.112566, 0.112566, 0.112462, 0.112462]"
O=C(Nc1ccc(F)cc1F)C1=C(O)Nc2ccccc2O1,"[-0.695498, 0.506584, -0.400469, 0.104527, -0.133878, -0.246468, 0.313154, -0.165721, -0.362691, 0.238514, -0.135355, -0.192403, 0.434881, -0.519306, -0.410006, 0.135259, -0.190987, -0.117209, -0.102409, -0.208271, 0.166211, -0.207046, 0.326175, 0.140323, 0.15105, 0.188608, 0.486025, 0.396025, 0.141067, 0.109857, 0.106206, 0.143252]"
Clc1c(NC(=O)NOC(C([O-])=O)(C)C)cccc1,"[-0.113181, 0.044098, 0.198737, -0.442178, 0.674267, -0.644916, -0.336554, -0.241529, 0.242022, 0.660008, -0.814629, -0.791184, -0.416131, -0.420581, -0.189935, -0.086346, -0.108858, -0.15028, 0.333444, 0.319849, 0.12045, 0.130323, 0.127305, 0.139732, 0.129492, 0.14603, 0.129259, 0.113185, 0.114744, 0.133358]"
S1C(c2ccc(OC(F)(F)F)cc2)=N[C@@H](C(=O)NO)C1,"[-0.100094, 0.228802, -0.001993, -0.075307, -0.206771, 0.304438, -0.391266, 0.972004, -0.256672, -0.256672, -0.256672, -0.206771, -0.075307, -0.462648, 0.0524, 0.527406, -0.635463, -0.241987, -0.442366, -0.179817, 0.120312, 0.152326, 0.152326, 0.120312, 0.116306, 0.352175, 0.434731, 0.128135, 0.128135]"
[NH3+]C(C(=O)[O-])C([NH3+])C(=O)OCC1c2ccccc2-c2ccccc21,"[-0.453699, -0.001667, 0.663975, -0.734533, -0.75961, -0.007684, -0.451621, 0.560702, -0.544316, -0.244262, 0.03993, -0.07702, 0.031189, -0.145957, -0.104986, -0.103363, -0.13737, 0.010616, 0.010616, -0.13737, -0.103363, -0.104986, -0.145957, 0.031189, 0.398504, 0.398504, 0.398504, 0.16433, 0.160041, 0.400677, 0.400677, 0.400677, 0.09473, 0.09473, 0.112792, 0.116876, 0.106236, 0.105839, 0.113739, 0.113739, 0.105839, 0.106236, 0.116876]"
Nc1nc(C[NH+]2CCOCC23CCCC3)nc2ccccc12,"[-0.632527, 0.478615, -0.600551, 0.422231, -0.156385, -0.055384, -0.081325, 0.046878, -0.331556, -0.025664, 0.20123, -0.211943, -0.106475, -0.106101, -0.205211, -0.526485, 0.249146, -0.177323, -0.058623, -0.106893, -0.102398, -0.122064, 0.391321, 0.391321, 0.151623, 0.151623, 0.296681, 0.136811, 0.136811, 0.08502, 0.08502, 0.097891, 0.097891, 0.102517, 0.102517, 0.073409, 0.073409, 0.073409, 0.073409, 0.102517, 0.102517, 0.12303, 0.113924, 0.115793, 0.130344]"
Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,"[-0.38039, 0.179963, -0.151829, -0.101128, -0.017424, 0.247277, -0.35775, -0.106433, -0.161241, 0.121877, -0.265789, 1.100245, -0.620242, -0.627133, -0.133416, -0.086029, -0.079319, -0.051434, -0.081587, -0.071713, -0.123802, -0.145775, 0.122622, 0.122622, 0.122622, 0.121211, 0.13147, 0.202184, 0.202184, 0.132813, 0.125123, 0.119601, 0.125123, 0.132813, 0.13147, 0.121211]"
C=C(C)Cn1nnc(C#N)c1Cc1ccc(OC)cc1,"[-0.394395, 0.183737, -0.385824, -0.105597, 0.121143, -0.140636, -0.272643, 0.009851, 0.321175, -0.472972, 0.121369, -0.232658, 0.072414, -0.123092, -0.220624, 0.259445, -0.25242, -0.129323, -0.220624, -0.123092, 0.144416, 0.144416, 0.126955, 0.126955, 0.126955, 0.116758, 0.116758, 0.13277, 0.13277, 0.115621, 0.132529, 0.106571, 0.106571, 0.106571, 0.132529, 0.115621]"
OC1C[NH+](C2CCCCC2)CC1C1(O)CC[NH+](C2CCCCC2)C1,"[-0.63876, 0.232313, -0.123775, -0.044863, 0.112384, -0.184804, -0.113429, -0.128263, -0.113429, -0.184804, -0.065647, -0.144829, 0.325606, -0.587466, -0.250506, -0.020731, -0.033348, 0.110829, -0.184804, -0.113429, -0.128263, -0.113429, -0.184804, -0.155607, 0.447589, 0.050766, 0.131218, 0.131218, 0.306652, 0.092982, 0.090263, 0.090263, 0.071476, 0.071476, 0.070413, 0.070413, 0.071476, 0.071476, 0.090263, 0.090263, 0.125786, 0.125786, 0.12158, 0.442197, 0.115415, 0.115415, 0.117067, 0.117067, 0.335385, 0.092982, 0.090263, 0.090263, 0.071476, 0.071476, 0.070413, 0.070413, 0.071476, 0.071476, 0.090263, 0.090263, 0.144594, 0.144594]"
CC(C)(C)OC(=O)N1CC[NH+]2C(C[NH3+])COCC2C1,"[-0.43673, 0.458938, -0.440411, -0.428316, -0.354208, 0.703613, -0.665843, -0.239401, -0.048336, -0.08547, -0.058447, 0.046805, -0.026634, -0.43766, -0.020547, -0.311773, 0.000324, 0.053156, -0.075663, 0.1274, 0.1274, 0.1274, 0.1274, 0.1274, 0.1274, 0.1274, 0.1274, 0.1274, 0.108944, 0.108944, 0.145519, 0.145519, 0.329163, 0.138124, 0.130347, 0.130347, 0.404652, 0.404652, 0.404652, 0.105314, 0.105314, 0.102483, 0.102483, 0.1311, 0.111222, 0.111222]"
Cc1nnc(C)n1N1CN(n2cnnc2)c2nc3ccccc3n2C1,"[-0.436256, 0.352441, -0.418397, -0.430891, 0.357617, -0.425791, -0.0504, -0.100253, -0.013367, -0.116752, 0.074889, 0.096479, -0.353172, -0.336254, 0.084411, 0.356953, -0.58928, 0.166119, -0.168431, -0.114454, -0.104154, -0.183742, 0.091333, -0.100383, 0.033969, 0.159313, 0.169502, 0.162197, 0.156876, 0.162076, 0.154352, 0.107771, 0.143076, 0.192293, 0.192103, 0.128163, 0.107321, 0.11015, 0.135848, 0.135455, 0.111271]"
O=S1(=O)CCN2C(=N1)Sc1cc(F)c(F)c(F)c12,"[-0.656681, 1.281117, -0.656681, -0.365029, 0.011423, -0.092997, 0.348363, -0.642131, 0.062123, 0.001643, -0.243301, 0.198816, -0.125786, 0.063695, -0.103453, 0.12923, -0.10612, 0.033579, 0.205314, 0.205314, 0.128321, 0.128321, 0.194921]"
CCOC(=O)c1ccc(-c2c(O)oc3cc(OC)ccc3c2=O)o1,"[-0.362769, 0.125461, -0.284013, 0.556683, -0.628285, 0.022831, -0.147848, -0.240807, 0.286605, -0.360329, 0.539521, -0.486024, -0.221015, 0.275965, -0.32741, 0.306842, -0.21831, -0.135599, -0.245185, -0.032196, -0.185319, 0.445767, -0.606185, -0.182289, 0.118117, 0.118117, 0.118117, 0.071399, 0.071399, 0.173929, 0.163263, 0.498148, 0.17518, 0.112034, 0.112034, 0.112034, 0.139639, 0.120498]"
CCc1c(O)nc(SCC(N)=O)n(-c2ccccc2F)c1=O,"[-0.328605, -0.076091, -0.270323, 0.47073, -0.49649, -0.490393, 0.321426, -0.016551, -0.294984, 0.673129, -0.666562, -0.730421, -0.18518, 0.040989, -0.135095, -0.10418, -0.049481, -0.217113, 0.227839, -0.140623, 0.519485, -0.634719, 0.106597, 0.106597, 0.106597, 0.087365, 0.087365, 0.460594, 0.172596, 0.172596, 0.365617, 0.365617, 0.146435, 0.122424, 0.123379, 0.159435]"
IC1=C(OC)C(=O)c2c(nc(C#N)cc2)C1=O,"[0.008472, -0.161359, 0.161712, -0.177479, -0.12923, 0.375914, -0.390912, -0.06057, 0.14285, -0.350729, 0.227359, 0.28082, -0.422843, -0.119936, -0.003766, 0.417027, -0.471926, 0.10589, 0.120256, 0.113516, 0.182563, 0.152372]"
N#Cc1ncc(C(F)(F)F)cc1OCc1cccnc1,"[-0.451158, 0.302319, 0.093524, -0.338047, 0.077522, -0.114868, 0.765018, -0.246826, -0.246826, -0.246826, -0.158235, 0.230263, -0.20896, 0.01496, 0.035159, -0.081117, -0.13503, 0.092482, -0.423543, 0.053635, 0.133319, 0.17456, 0.113403, 0.113403, 0.119974, 0.131144, 0.097783, 0.102967]"
COC(=O)C(NC(=O)CCc1[nH+]c2ccccc2oc1=O)C(C)C,"[-0.130419, -0.249124, 0.591785, -0.593898, 0.021003, -0.437271, 0.596439, -0.615051, -0.267115, -0.206789, 0.23527, -0.12438, 0.095354, -0.13474, -0.086891, -0.027181, -0.184922, 0.215118, -0.197858, 0.524097, -0.466437, 0.093662, -0.374472, -0.374472, 0.113874, 0.113874, 0.113874, 0.116877, 0.357766, 0.137909, 0.137909, 0.146009, 0.146009, 0.406317, 0.167792, 0.134876, 0.131612, 0.168124, 0.063793, 0.106946, 0.106946, 0.106946, 0.106946, 0.106946, 0.106946]"
O=C([O-])c1cn(-c2cnco2)c(Br)n1,"[-0.812853, 0.691695, -0.817712, 0.032317, -0.083757, -0.03194, 0.264984, -0.134844, -0.423624, 0.23546, -0.176124, 0.276534, -0.009477, -0.503662, 0.16489, 0.163092, 0.165021]"
N#CC1COCCN1S(=O)(=O)Cc1ccc(F)cc1F,"[-0.504413, 0.332895, 0.053022, 0.012645, -0.307913, 0.041291, -0.065232, -0.349834, 1.193807, -0.627188, -0.627188, -0.359233, -0.027449, -0.078294, -0.253994, 0.338896, -0.160038, -0.36597, 0.283609, -0.143762, 0.134041, 0.102852, 0.102852, 0.087229, 0.087229, 0.10207, 0.10207, 0.202106, 0.202106, 0.137241, 0.157398, 0.197145]"
COc1ccc(Nc2nc3[nH]nc(C)c(=O)n3n2)cc1,"[-0.118891, -0.260331, 0.245662, -0.206168, -0.172991, 0.212182, -0.382024, 0.522439, -0.567602, 0.426404, -0.171617, -0.209285, 0.13266, -0.388885, 0.439997, -0.584838, -0.003257, -0.517658, -0.175261, -0.227161, 0.102179, 0.102179, 0.102179, 0.13147, 0.122574, 0.371649, 0.395388, 0.141655, 0.141655, 0.141655, 0.122574, 0.13147]"
CC(C)(C)OC(=O)NC1(C(=O)[O-])CCc2ccccc21,"[-0.43039, 0.454191, -0.43039, -0.43039, -0.400813, 0.749013, -0.621235, -0.518447, 0.135033, 0.666854, -0.783219, -0.803565, -0.184552, -0.162578, 0.077339, -0.157814, -0.10539, -0.11609, -0.131468, -0.029329, 0.123242, 0.123242, 0.123242, 0.123242, 0.123242, 0.123242, 0.123242, 0.123242, 0.123242, 0.31608, 0.092212, 0.092212, 0.08693, 0.08693, 0.113546, 0.104889, 0.107135, 0.11413]"
FC[C@H]([NH2+]C[C@H](O)COc1c2[nH]c(=O)[nH]c2ccc1)C,"[-0.196123, 0.042076, 0.143701, -0.202365, -0.075974, 0.192692, -0.597848, -0.014623, -0.235196, 0.182856, 0.021873, -0.415707, 0.692025, -0.754443, -0.442978, 0.164319, -0.231509, -0.085587, -0.267684, -0.404724, 0.083377, 0.087871, 0.102841, 0.359144, 0.338735, 0.122772, 0.135442, 0.065904, 0.427227, 0.08812, 0.088656, 0.394175, 0.411969, 0.135587, 0.111339, 0.130702, 0.136733, 0.132425, 0.132203]"
CC1(C)C(=O)Nc2ccc(C([NH3+])C3CCC[NH2+]3)cc21,"[-0.369022, 0.0886, -0.369022, 0.556294, -0.648188, -0.419566, 0.192013, -0.18886, -0.137763, 0.002618, 0.094991, -0.466248, 0.093745, -0.176026, -0.142419, 0.010195, -0.224449, -0.159126, -0.042086, 0.122835, 0.122835, 0.122835, 0.122835, 0.122835, 0.122835, 0.401093, 0.134445, 0.13503, 0.134563, 0.395437, 0.395437, 0.395437, 0.122991, 0.098761, 0.098761, 0.090891, 0.090891, 0.101197, 0.101197, 0.367477, 0.367477, 0.136224]"
Cc1cccn(C(C)(C)C(=O)N(C)CCC(=O)[O-])c1=O,"[-0.355564, -0.006627, -0.080916, -0.206132, 0.038026, -0.137422, 0.227923, -0.406973, -0.406973, 0.433138, -0.639876, -0.095788, -0.22919, -0.001866, -0.310629, 0.755395, -0.823514, -0.860018, 0.458844, -0.649564, 0.118206, 0.118206, 0.118206, 0.126123, 0.132176, 0.126214, 0.133109, 0.133109, 0.133109, 0.133109, 0.133109, 0.133109, 0.119554, 0.119554, 0.119554, 0.082546, 0.082546, 0.11809, 0.11809]"
CNc1c(NS(=O)(=O)c2ccccc2F)c(=O)oc2ccccc12,"[-0.170735, -0.221836, 0.215581, -0.142436, -0.501069, 1.240685, -0.661291, -0.664687, -0.262283, -0.044701, -0.102405, -0.008575, -0.216519, 0.319621, -0.141904, 0.535093, -0.666844, -0.285498, 0.255623, -0.206021, -0.057038, -0.114043, -0.099905, -0.116575, 0.109848, 0.109848, 0.109848, 0.336766, 0.37354, 0.132117, 0.132053, 0.126211, 0.170981, 0.146911, 0.117834, 0.116037, 0.135768]"
S1(=O)(=O)N(Cc2ccccc2)[C@]2(c3c1cccc3)C(=O)NC(=O)C2,"[1.178586, -0.623802, -0.623802, -0.341425, -0.052111, 0.073822, -0.14403, -0.085888, -0.099165, -0.085888, -0.14403, 0.095126, 0.040613, -0.150913, -0.062358, -0.088283, -0.049632, -0.114776, 0.541432, -0.554515, -0.4582, 0.646516, -0.604932, -0.372534, 0.102359, 0.102359, 0.11536, 0.108462, 0.109266, 0.108462, 0.11536, 0.149258, 0.131017, 0.127975, 0.144257, 0.405677, 0.180188, 0.180188]"
COCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc(C)o2)o1,"[-0.136966, -0.268794, -0.03048, 0.293386, -0.367749, 0.409463, -0.629078, 0.064723, -0.479092, 0.141612, -0.069836, -0.320551, 0.662686, -0.612239, -0.258972, -0.128468, 0.163364, -0.241407, -0.288663, 0.287447, -0.407911, -0.205895, -0.151786, 0.098047, 0.098047, 0.098047, 0.103288, 0.103288, 0.165243, 0.441075, 0.116286, 0.146671, 0.146671, 0.11363, 0.11363, 0.11363, 0.15563, 0.154196, 0.135943, 0.135943, 0.135943]"
Fc1ccc(C2=COC3(C2=O)CC[NH+](Cc2ccccc2)CC3)cc1,"[-0.172414, 0.293486, -0.233079, -0.108189, 0.075318, -0.197336, 0.141588, -0.222333, 0.182533, 0.376087, -0.534034, -0.229242, -0.031768, -0.009265, -0.10216, 0.062035, -0.151855, -0.092191, -0.092198, -0.093626, -0.141696, -0.030654, -0.226246, -0.115438, -0.231029, 0.149383, 0.1124, 0.161604, 0.132046, 0.130114, 0.13497, 0.120992, 0.320281, 0.134569, 0.134456, 0.130122, 0.110895, 0.106924, 0.11051, 0.116472, 0.118051, 0.122749, 0.131535, 0.131848, 0.124491, 0.149293]"
S(=O)(=O)(c1nsnc1C1=CCC[NH+](C)C1)CCCCCC,"[1.128283, -0.63627, -0.614389, -0.000202, -0.32836, 0.419343, -0.388212, 0.218105, -0.025584, -0.10712, -0.148895, -0.03928, 0.043073, -0.243381, -0.077204, -0.317276, -0.095722, -0.121018, -0.125669, -0.075815, -0.329082, 0.136998, 0.126838, 0.105286, 0.118796, 0.120062, 0.352504, 0.138003, 0.145153, 0.146607, 0.138549, 0.12518, 0.171457, 0.163058, 0.083695, 0.082635, 0.076607, 0.077869, 0.070201, 0.069687, 0.06233, 0.062761, 0.097815, 0.097422, 0.095163]"
FC(F)(F)c1nc(N)n(N=Cc2cc(O)ccc2)c(=O)c1,"[-0.239943, 0.737261, -0.24471, -0.244635, 0.120367, -0.557076, 0.561691, -0.636912, -0.078158, -0.232466, 0.094157, 0.06528, -0.264249, 0.339734, -0.5782, -0.234329, -0.059395, -0.160316, 0.535991, -0.62177, -0.375151, 0.412591, 0.373677, 0.116955, 0.14901, 0.477101, 0.146092, 0.113761, 0.107432, 0.17621]"
O1c2c(ccc(N(C)C)c2)[C@@H](c2nc(C)ccc2)C(C#N)=C1N,"[-0.230498, 0.226118, -0.077354, -0.092066, -0.23081, 0.198586, -0.099196, -0.2274, -0.2274, -0.324076, -0.041491, 0.240953, -0.505844, 0.336817, -0.41001, -0.213821, -0.017749, -0.199791, -0.301307, 0.379107, -0.654127, 0.473856, -0.655339, 0.119214, 0.119214, 0.106269, 0.106269, 0.106269, 0.106269, 0.106269, 0.106269, 0.143905, 0.086545, 0.129084, 0.129084, 0.129084, 0.128492, 0.114969, 0.124824, 0.395408, 0.395408]"
P(=O)(N1CCOCC1)(N1CCOCC1)C(C)(C)C,"[0.986121, -0.76372, -0.378347, -0.052592, 0.04082, -0.313305, 0.04082, -0.052592, -0.378347, -0.052592, 0.04082, -0.313305, 0.04082, -0.052592, 0.058405, -0.365795, -0.365795, -0.365795, 0.083779, 0.083779, 0.067476, 0.067476, 0.067476, 0.067476, 0.083779, 0.083779, 0.083779, 0.083779, 0.067476, 0.067476, 0.067476, 0.067476, 0.083779, 0.083779, 0.115214, 0.115214, 0.115214, 0.115214, 0.115214, 0.115214, 0.115214, 0.115214, 0.115214]"
C[NH+]1CCc2c(oc(N)c2C(=O)c2ccccc2F)C1,"[-0.250534, 0.049314, -0.038858, -0.160319, -0.035184, 0.10362, -0.22568, 0.495593, -0.627965, -0.332464, 0.455909, -0.624091, -0.144147, -0.092738, -0.1162, -0.061667, -0.231317, 0.269541, -0.158258, -0.093604, 0.146299, 0.146299, 0.146299, 0.340664, 0.120368, 0.120368, 0.106073, 0.106073, 0.397677, 0.397677, 0.123508, 0.114989, 0.117496, 0.151384, 0.141938, 0.141938]"
CCc1nc2cc(NC(=O)C3Oc4ccccc4O3)ccc2n1C,"[-0.311317, -0.16904, 0.340105, -0.623845, 0.17262, -0.249631, 0.203049, -0.404896, 0.505904, -0.657328, 0.233655, -0.263598, 0.155826, -0.196468, -0.113161, -0.109588, -0.199789, 0.154408, -0.271642, -0.191228, -0.153747, 0.067757, -0.027121, -0.223749, 0.114431, 0.109515, 0.105087, 0.108475, 0.112668, 0.15007, 0.387725, 0.092315, 0.144482, 0.111551, 0.111559, 0.145757, 0.123924, 0.134091, 0.116911, 0.13436, 0.129903]"
Cc1ccc(-c2ccccc2C2=[N+](C)C(C)(C)CO2)s1,"[-0.36608, 0.104822, -0.197555, -0.152737, -0.047821, 0.067871, -0.125699, -0.059515, -0.084784, -0.091389, -0.088563, 0.39333, -0.060598, -0.22599, 0.297505, -0.427393, -0.427393, -0.022129, -0.204126, 0.002964, 0.131337, 0.131337, 0.131337, 0.139039, 0.140482, 0.131701, 0.123257, 0.12278, 0.145426, 0.142052, 0.142052, 0.142052, 0.139458, 0.139458, 0.139458, 0.139458, 0.139458, 0.139458, 0.12784, 0.12784]"
CCCn1c(=O)c(-c2cccs2)nc2cc(S(N)(=O)=O)ccc12,"[-0.320874, -0.102909, -0.037404, -0.089495, 0.45182, -0.574429, 0.132538, -0.044514, -0.120484, -0.119478, -0.157233, 0.067828, -0.351058, 0.148481, -0.122927, -0.142301, 1.285687, -0.83917, -0.669447, -0.669447, -0.057266, -0.170525, 0.136985, 0.105816, 0.105816, 0.105816, 0.079733, 0.079733, 0.098915, 0.098915, 0.132279, 0.13638, 0.170814, 0.144551, 0.408327, 0.408327, 0.138015, 0.152183]"
O(c1ccc(-c2occ(C[NH+]3C(C)C=CC3C)n2)cc1)C,"[-0.233746, 0.27931, -0.218313, -0.086932, -0.054054, 0.363348, -0.16707, -0.040517, 0.121865, -0.084918, -0.079184, 0.195535, -0.396576, -0.168565, -0.160467, 0.181913, -0.394499, -0.517502, -0.067345, -0.237374, -0.132915, 0.141515, 0.122697, 0.17113, 0.141547, 0.141943, 0.327944, 0.096843, 0.140528, 0.126343, 0.130553, 0.149606, 0.146865, 0.087264, 0.139601, 0.133083, 0.11665, 0.115546, 0.140015, 0.105927, 0.115816, 0.106589]"
CC(=O)n1ccc(-c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)n1,"[-0.503716, 0.629049, -0.589569, 0.044784, -0.02714, -0.239424, 0.200911, -0.032703, -0.132347, -0.151621, -0.011235, 0.161476, -0.244163, -0.123181, 0.769139, -0.249071, -0.249071, -0.249071, 0.252558, -0.269309, -0.381146, 0.03614, -0.40905, 0.17689, 0.17689, 0.17689, 0.162601, 0.168808, 0.148875, 0.148875, 0.184706, 0.141076, 0.141076, 0.141076]"
COCC(C)(C)c1cc(N2C(=O)N(C)CC2O)no1,"[-0.138844, -0.265901, 0.01032, 0.139224, -0.377871, -0.377871, 0.234829, -0.373761, 0.354387, -0.289741, 0.616929, -0.658722, -0.175915, -0.207607, -0.121781, 0.352604, -0.614366, -0.422109, -0.071923, 0.092897, 0.092897, 0.092897, 0.060823, 0.060823, 0.118023, 0.118023, 0.118023, 0.118023, 0.118023, 0.118023, 0.184895, 0.114412, 0.114412, 0.114412, 0.111376, 0.111376, 0.077576, 0.451188]"
OCCc1c(C2C[NH2+]CCC2)nc2n(ncc2-c2cnn(C)c2)c1N,"[-0.648577, 0.13816, -0.199569, -0.182417, 0.211243, -0.063596, -0.027124, -0.172292, -0.006086, -0.153733, -0.144599, -0.454389, 0.250041, 0.040811, -0.408391, -0.007318, -0.1335, -0.006418, -0.055555, -0.446982, 0.245895, -0.257585, -0.145189, 0.364882, -0.619653, 0.440099, 0.061048, 0.049275, 0.111483, 0.100058, 0.094523, 0.111728, 0.119499, 0.368348, 0.279561, 0.099113, 0.105926, 0.084692, 0.103279, 0.083249, 0.092755, 0.144619, 0.112927, 0.126361, 0.126081, 0.135198, 0.160644, 0.390377, 0.381096]"
CCC[NH2+]C1CCCSc2c(F)ccc(F)c21,"[-0.324285, -0.106511, 0.004917, -0.237774, 0.114207, -0.180605, -0.117636, -0.097491, -0.186818, -0.068707, 0.234475, -0.145989, -0.178852, -0.206684, 0.24275, -0.146481, -0.112192, 0.105214, 0.105214, 0.105214, 0.085613, 0.085613, 0.106169, 0.106169, 0.354363, 0.354363, 0.116677, 0.123401, 0.123401, 0.094653, 0.094653, 0.116507, 0.116507, 0.161487, 0.158458]"
O=C1CC(C(F)(F)F)C2(CCN(c3cccnc3)CC2)CN1,"[-0.739201, 0.621761, -0.284243, -0.217789, 0.767789, -0.254448, -0.254448, -0.254448, 0.122031, -0.214774, -0.022635, -0.201831, 0.138488, -0.145426, -0.117163, 0.061409, -0.424751, 0.013406, -0.022635, -0.214774, -0.035646, -0.395083, 0.13611, 0.13611, 0.135453, 0.094084, 0.094084, 0.07603, 0.07603, 0.123418, 0.122278, 0.087275, 0.102216, 0.07603, 0.07603, 0.094084, 0.094084, 0.088449, 0.088449, 0.374194]"
Clc1c(C([O-])=O)cc(NN=C(c2oc3c(cccc3)c2)C)cc1,"[-0.144232, 0.096062, -0.094172, 0.717181, -0.815851, -0.814815, -0.215887, 0.207797, -0.213731, -0.246217, 0.180296, 0.149083, -0.205324, 0.200479, 0.015473, -0.134801, -0.125991, -0.098246, -0.208754, -0.293563, -0.39718, -0.185109, -0.137559, 0.146018, 0.312748, 0.118974, 0.10588, 0.107488, 0.141924, 0.16551, 0.135225, 0.136482, 0.141699, 0.113808, 0.139306]"
CCC1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1,"[-0.329432, -0.107954, 0.038036, -0.152258, -0.146089, 0.046369, -0.052733, -0.023172, 0.196682, -0.29483, 0.581193, -0.707916, -0.472793, 0.255727, 0.181039, -0.168287, -0.020668, -0.153007, 0.105927, -0.448461, -0.383245, -0.182091, 0.098531, 0.097799, 0.098432, 0.06533, 0.067273, 0.054068, 0.076229, 0.074706, 0.081255, 0.082479, 0.360837, 0.075237, 0.119868, 0.119004, 0.128047, 0.09391, 0.373013, 0.088837, 0.083109]"
CSc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.352255, -0.0646, -0.04813, -0.208542, 0.210783, -0.275381, 0.167414, -0.268189, -0.268189, 0.007294, -0.397701, 0.34605, -0.58257, 1.354876, -0.569331, -0.677146, -0.677146, 0.145855, 0.145855, 0.145855, 0.140074, 0.081882, 0.128335, 0.128335, 0.128335, 0.128335, 0.117165, 0.357705, 0.218345, 0.218345, 0.218345]"
CCC1C[NH2+]CC2C[NH+](Cc3ccccc3)CC[NH+]12,"[-0.330049, -0.135116, 0.074823, -0.083403, -0.170119, -0.07422, 0.0511, -0.123607, 0.005603, -0.106473, 0.063153, -0.151352, -0.091236, -0.096479, -0.095423, -0.14365, -0.081066, -0.087383, -0.040459, 0.105961, 0.108976, 0.109154, 0.097433, 0.109571, 0.126923, 0.149896, 0.144276, 0.375695, 0.370126, 0.149407, 0.153664, 0.150161, 0.161321, 0.172257, 0.320895, 0.140086, 0.148911, 0.134289, 0.109925, 0.109887, 0.111297, 0.120214, 0.162827, 0.134929, 0.153177, 0.157812, 0.326285]"
Cc1nn(-c2ccccc2)cc1C1NC(=O)c2ccccc2N1,"[-0.393147, 0.236904, -0.448871, 0.155792, 0.145526, -0.180608, -0.076921, -0.116733, -0.076921, -0.180608, -0.089685, -0.164006, 0.32985, -0.45218, 0.575995, -0.729689, -0.196536, -0.072227, -0.164499, -0.052728, -0.228469, 0.258043, -0.435879, 0.13601, 0.13601, 0.13601, 0.12332, 0.113849, 0.108655, 0.113849, 0.12332, 0.163556, 0.034883, 0.358002, 0.107037, 0.108412, 0.11091, 0.13228, 0.35149]"
CCC(C)NC(=O)c1nc(CCS(=O)(=O)c2ccccc2)no1,"[-0.320329, -0.136015, 0.222795, -0.392598, -0.389265, 0.495897, -0.633984, 0.292408, -0.484292, 0.388927, -0.169816, -0.310127, 1.139867, -0.668107, -0.668107, -0.124039, -0.078681, -0.086748, -0.059635, -0.086748, -0.078681, -0.288837, -0.05589, 0.102328, 0.102328, 0.102328, 0.080122, 0.080122, 0.059449, 0.120665, 0.120665, 0.120665, 0.355989, 0.134659, 0.134659, 0.172554, 0.172554, 0.130468, 0.124877, 0.122224, 0.124877, 0.130468]"
CCc1nnsc1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.318628, -0.134857, 0.223949, -0.148313, -0.18732, 0.217422, -0.216862, 0.604721, -0.553285, -0.42518, 0.46604, -0.602873, 0.182053, -0.235916, 0.145324, -0.157172, -0.17304, -0.154994, 0.071776, -0.057159, -0.231679, 0.106225, 0.106225, 0.106225, 0.109419, 0.109419, 0.306798, 0.151801, 0.137519, 0.137935, 0.138142, 0.138142, 0.138142]"
O=C(Nc1nc2ccccc2[nH]1)C1CC2C=CC1C2,"[-0.615247, 0.602699, -0.459717, 0.536858, -0.647356, 0.144, -0.174167, -0.126268, -0.114933, -0.194985, 0.152791, -0.382728, -0.140755, -0.169022, 0.033649, -0.164127, -0.162988, 0.011834, -0.196344, 0.378463, 0.122252, 0.106863, 0.107332, 0.129263, 0.390056, 0.105054, 0.087474, 0.087474, 0.071991, 0.117736, 0.116884, 0.074055, 0.085955, 0.085955]"
O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1,"[-0.569162, 0.56193, -0.39324, 0.339587, -0.390429, -0.282247, 0.192857, -0.22949, 0.084992, -0.186118, -0.108993, -0.121189, -0.117328, -0.167345, 0.0142, -0.169282, -0.083902, -0.115821, -0.150366, 0.126479, 0.372533, 0.121956, 0.121956, 0.097323, 0.074631, 0.074631, 0.067721, 0.067721, 0.067729, 0.067729, 0.080311, 0.080311, 0.143893, 0.145031, 0.18139]"
N#CC(CCOc1ccccc1F)C(=O)N1CCCCCC1,"[-0.521612, 0.368608, -0.145704, -0.16815, 0.063839, -0.248643, 0.145265, -0.21982, -0.093834, -0.109494, -0.218248, 0.180154, -0.149854, 0.504682, -0.663458, -0.140255, -0.02431, -0.144086, -0.125075, -0.125302, -0.151641, -0.031322, 0.174325, 0.103586, 0.111552, 0.076823, 0.087587, 0.133463, 0.112212, 0.112222, 0.147074, 0.082872, 0.080284, 0.085807, 0.085781, 0.062825, 0.072288, 0.06776, 0.069941, 0.076856, 0.085213, 0.098509, 0.091281]"
Clc1cc2c(cc1)NS(=O)(=O)N[C@]2(C#CCC)C(C)C,"[-0.15429, 0.133312, -0.174249, -0.076641, 0.220583, -0.174582, -0.147304, -0.548885, 1.367537, -0.660622, -0.660622, -0.580138, 0.286772, -0.192842, -0.03558, -0.037559, -0.320932, 0.05854, -0.356558, -0.356558, 0.124503, 0.144592, 0.139243, 0.399336, 0.379788, 0.100313, 0.100313, 0.108578, 0.108578, 0.108578, 0.059068, 0.106288, 0.106288, 0.106288, 0.106288, 0.106288, 0.106288]"
CS(=O)(=O)c1ccc(N)c(Br)n1,"[-0.545802, 1.20527, -0.707266, -0.707266, -0.001215, -0.108522, -0.155582, 0.256183, -0.614786, 0.135593, -0.118986, -0.321479, 0.213676, 0.213676, 0.213676, 0.142993, 0.15833, 0.370754, 0.370754]"
O=C1N=C(Nc2ccccc2)C(CC)(CC)C(=O)N1,"[-0.712954, 0.75041, -0.712864, 0.4579, -0.341243, 0.208884, -0.167829, -0.078988, -0.096618, -0.078988, -0.167829, -0.0732, -0.109236, -0.325697, -0.109236, -0.325697, 0.592883, -0.594408, -0.503863, 0.374163, 0.135752, 0.114605, 0.113696, 0.114605, 0.135752, 0.088717, 0.088717, 0.106451, 0.106451, 0.106451, 0.088717, 0.088717, 0.106451, 0.106451, 0.106451, 0.406427]"
NC1=Nc2nc3ccccc3n2C(c2ccc(F)c(F)c2F)N1,"[-0.695397, 0.656972, -0.748731, 0.499708, -0.687408, 0.170973, -0.179432, -0.122025, -0.116048, -0.186719, 0.104974, -0.19864, 0.280278, -0.113832, -0.088864, -0.222396, 0.208947, -0.128944, 0.056711, -0.105433, 0.171599, -0.111324, -0.46059, 0.391629, 0.391629, 0.124491, 0.105892, 0.108738, 0.115973, 0.08076, 0.141044, 0.166339, 0.389128]"
Cn1c(=O)oc2c(Cl)c(Cl)c(Br)cc12,"[-0.203165, -0.099204, 0.662186, -0.620682, -0.253113, 0.119978, 0.019399, -0.043833, 0.035575, -0.077055, 0.063183, -0.083589, -0.20046, 0.104883, 0.134574, 0.134574, 0.134574, 0.172175]"
Cc1nc(C[NH3+])cc(NCC2(c3ccccc3)CC2(C)C)n1,"[-0.441986, 0.501793, -0.550987, 0.288016, -0.028488, -0.425386, -0.364671, 0.437992, -0.40542, -0.006631, 0.009205, 0.068389, -0.138151, -0.092638, -0.108751, -0.092638, -0.138151, -0.333454, 0.205426, -0.37676, -0.37676, -0.544972, 0.140106, 0.140106, 0.140106, 0.130368, 0.130368, 0.393683, 0.393683, 0.393683, 0.169335, 0.32338, 0.074263, 0.074263, 0.106244, 0.100998, 0.101267, 0.100998, 0.106244, 0.122084, 0.122084, 0.108626, 0.108626, 0.108626, 0.108626, 0.108626, 0.108626]"
O=C(NC1CCCC1)c1nnc2oc3ccccc3n12,"[-0.653232, 0.50645, -0.402415, 0.178659, -0.182001, -0.111899, -0.111899, -0.182001, 0.146446, -0.230789, -0.418754, 0.453473, -0.182539, 0.171845, -0.183297, -0.075317, -0.097129, -0.141634, 0.100005, -0.111086, 0.34869, 0.044145, 0.079943, 0.079943, 0.065174, 0.065174, 0.065174, 0.065174, 0.079943, 0.079943, 0.167679, 0.123545, 0.12584, 0.136745]"
O=C1c2c3c(oc2=C(C)C(=O)C1(C)C)=C(C(=O)C)c1c(cccc1)O3,"[-0.549744, 0.471743, -0.272027, 0.24435, 0.127099, -0.157353, 0.219699, -0.10594, -0.332687, 0.410602, -0.565414, 0.012467, -0.358545, -0.357731, -0.115271, 0.582164, -0.520024, -0.491928, -0.008096, 0.21328, -0.190075, -0.060997, -0.095565, -0.115585, -0.124624, 0.126987, 0.121213, 0.124569, 0.121203, 0.12241, 0.120318, 0.122505, 0.123194, 0.124922, 0.17586, 0.155888, 0.170402, 0.154736, 0.125064, 0.124416, 0.126517]"
CC(C)NC(=O)C1C[NH+](C)CC12Cc1ccccc1C2[NH3+],"[-0.39409, 0.269409, -0.39409, -0.425521, 0.558674, -0.652322, -0.179101, -0.079365, 0.098374, -0.256686, -0.120796, 0.078744, -0.239373, 0.080689, -0.146301, -0.0973, -0.101696, -0.138444, -0.023762, 0.110509, -0.462481, 0.11648, 0.11648, 0.11648, 0.048737, 0.11648, 0.11648, 0.11648, 0.336546, 0.146919, 0.13419, 0.13419, 0.334719, 0.14553, 0.14553, 0.14553, 0.134979, 0.134979, 0.113914, 0.113914, 0.117629, 0.109108, 0.10684, 0.125657, 0.095282, 0.397285, 0.397285, 0.397285]"
O=NN1[C@H](C(C)(C)C)[C@@H](C(=O)OCC)C(=O)C[C@H]1C(C)(C)C,"[-0.449709, 0.134688, 0.025763, 0.02202, 0.227071, -0.39034, -0.39034, -0.39034, -0.313001, 0.630261, -0.59678, -0.288371, 0.126042, -0.364351, 0.561813, -0.525955, -0.335451, 0.043855, 0.228562, -0.390681, -0.390681, -0.390681, 0.076547, 0.117166, 0.117166, 0.117166, 0.117166, 0.117166, 0.117166, 0.117166, 0.117166, 0.117166, 0.173677, 0.073996, 0.073996, 0.120549, 0.120549, 0.120549, 0.159142, 0.159142, 0.081439, 0.111391, 0.111391, 0.111391, 0.111391, 0.111391, 0.111391, 0.111391, 0.111391, 0.111391]"
CC(C)[NH+](C(C)C)C1CC2(OCCO2)c2ccccc21,"[-0.395901, 0.214892, -0.395901, -0.12503, 0.214892, -0.395901, -0.395901, 0.080307, -0.326904, 0.429557, -0.356671, 0.043542, 0.043542, -0.356671, -0.076014, -0.105255, -0.087131, -0.09138, -0.120437, 0.005672, 0.130675, 0.130675, 0.130675, 0.079787, 0.130675, 0.130675, 0.130675, 0.264128, 0.079787, 0.130675, 0.130675, 0.130675, 0.130675, 0.130675, 0.130675, 0.124542, 0.144217, 0.144217, 0.080646, 0.080646, 0.080646, 0.080646, 0.11691, 0.114742, 0.113628, 0.124049]"
O=C(c1nnc2sc(-c3ccccc3F)nn12)N1CCCCC1,"[-0.646201, 0.461975, 0.12841, -0.302432, -0.338049, 0.190753, 0.096998, 0.1748, -0.102877, -0.082851, -0.116507, -0.031311, -0.225465, 0.282531, -0.154877, -0.229317, 0.086623, -0.112007, -0.027779, -0.143395, -0.124093, -0.143395, -0.027779, 0.137613, 0.12398, 0.120077, 0.160412, 0.087244, 0.087244, 0.08732, 0.08732, 0.072951, 0.072951, 0.08732, 0.08732, 0.087244, 0.087244]"
CN1CC(C(=O)N2CCCC(n3nnc4cc(F)ccc34)C2)CC1=O,"[-0.214609, -0.081826, -0.046992, -0.090721, 0.504895, -0.661223, -0.142599, -0.039273, -0.134893, -0.182629, 0.093592, 0.074024, -0.132173, -0.357324, 0.154244, -0.280526, 0.29618, -0.16389, -0.207521, -0.126107, 0.056823, -0.078508, -0.295125, 0.54114, -0.708947, 0.115814, 0.115814, 0.115814, 0.08391, 0.08391, 0.107499, 0.088401, 0.088401, 0.094665, 0.094665, 0.09355, 0.09355, 0.102549, 0.175562, 0.158387, 0.146953, 0.090816, 0.090816, 0.141455, 0.141455]"
Cc1nccnc1SCC1CCN(C(=O)OC(C)(C)C)CC1,"[-0.405238, 0.260766, -0.386413, 0.034651, 0.045621, -0.329982, 0.114269, -0.088585, -0.171897, 0.044577, -0.180483, -0.010323, -0.247552, 0.699027, -0.684408, -0.356714, 0.457802, -0.432708, -0.432708, -0.432708, -0.010323, -0.180483, 0.135916, 0.135916, 0.135916, 0.106126, 0.113275, 0.103055, 0.103055, 0.061548, 0.090811, 0.090811, 0.076625, 0.076625, 0.125473, 0.125473, 0.125473, 0.125473, 0.125473, 0.125473, 0.125473, 0.125473, 0.125473, 0.076625, 0.076625, 0.090811, 0.090811]"
CCOC(=O)c1c(-c2ccc(OC)cc2)ccn1C,"[-0.362475, 0.125556, -0.276278, 0.566743, -0.623639, -0.132588, 0.019, 0.02981, -0.100219, -0.240251, 0.263644, -0.254519, -0.127281, -0.240251, -0.100219, -0.269563, -0.062172, 0.102022, -0.237927, 0.117122, 0.117122, 0.117122, 0.065856, 0.065856, 0.111965, 0.129126, 0.104981, 0.104981, 0.104981, 0.129126, 0.111965, 0.141784, 0.14148, 0.119046, 0.119046, 0.119046]"
CCN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C)[nH+]n1,"[-0.356891, 0.021949, -0.189205, 0.563287, -0.559763, -0.330917, 0.056648, -0.104389, -0.166008, 0.170185, -0.133806, -0.228284, 0.114578, -0.10362, 0.317232, -0.099694, -0.124721, 0.330949, -0.441578, -0.050918, -0.232064, 0.118894, 0.118894, 0.118894, 0.091209, 0.091209, 0.160431, 0.160431, 0.134089, 0.137219, 0.160216, 0.170041, 0.194926, 0.167601, 0.167601, 0.167601, 0.387774]"
Cc1csc(C([NH2+]Cc2ncc(C)o2)C2CC2)n1,"[-0.391164, 0.298912, -0.286927, 0.104313, 0.124585, 0.085743, -0.204036, -0.114562, 0.38331, -0.472031, -0.136669, 0.262019, -0.409638, -0.221213, -0.074075, -0.227757, -0.227757, -0.454216, 0.133059, 0.133059, 0.133059, 0.192609, 0.14054, 0.34828, 0.34828, 0.171327, 0.171327, 0.155929, 0.144814, 0.144814, 0.144814, 0.116231, 0.120754, 0.120754, 0.120754, 0.120754]"
S1c2c(cccc2)N(C2C[NH+](C(C)(C)C)C2)c2c1cccc2,"[-0.051216, -0.014058, 0.133239, -0.161698, -0.093381, -0.091367, -0.127528, -0.268576, 0.09541, -0.079594, -0.066181, 0.357016, -0.42855, -0.423004, -0.420682, -0.084576, 0.129878, -0.011778, -0.131077, -0.091593, -0.094079, -0.160458, 0.130124, 0.112359, 0.112726, 0.123834, 0.057963, 0.138641, 0.114168, 0.344367, 0.127877, 0.127237, 0.147657, 0.139476, 0.133789, 0.131386, 0.134105, 0.131494, 0.137943, 0.141749, 0.114257, 0.125324, 0.113206, 0.112463, 0.131707]"
Cc1ccc(-n2nc(C)cc2OS(C)(=O)=O)cc1,"[-0.377931, 0.145996, -0.145749, -0.172033, 0.157051, 0.051206, -0.465732, 0.294978, -0.387617, -0.448983, 0.34243, -0.369482, 1.337309, -0.594646, -0.577518, -0.572776, -0.184178, -0.145311, 0.118813, 0.118813, 0.118813, 0.116712, 0.114335, 0.134006, 0.134006, 0.134006, 0.177138, 0.238432, 0.238432, 0.238432, 0.114335, 0.116712]"
Clc1c(N=Nc2sc(N)nc2)cc(C([O-])=O)cc1,"[-0.121146, 0.092084, 0.103248, -0.230882, -0.154859, 0.028336, -0.045024, 0.429001, -0.604703, -0.511624, 0.063192, -0.145638, -0.058027, 0.694122, -0.823792, -0.819075, -0.081436, -0.15031, 0.417648, 0.407518, 0.134424, 0.123215, 0.115937, 0.13779]"
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CN1CCC[C@H](C)C1,"[-0.39005, 0.191078, -0.213106, 0.36473, -0.599352, 0.330045, -0.614176, 0.169248, -0.177912, -0.101476, -0.115334, -0.169934, 0.103894, -0.148456, 0.510865, -0.632843, -0.268895, 0.152871, 0.081551, -0.051922, -0.141872, -0.166736, 0.06776, -0.365299, -0.100857, 0.143197, 0.143197, 0.143197, 0.126297, 0.109028, 0.11095, 0.121234, 0.163516, 0.112884, 0.112884, 0.095798, 0.095798, 0.082278, 0.082278, 0.059333, 0.112324, 0.112324, 0.112324, 0.123667, 0.123667]"
S(C(=O)NCC)CC(=O)c1ccc(OC)cc1,"[-0.131169, 0.512714, -0.654851, -0.39411, 0.086038, -0.350094, -0.268047, 0.494468, -0.55558, -0.095939, -0.057851, -0.218855, 0.293507, -0.221698, -0.134688, -0.237772, -0.054771, 0.353621, 0.060545, 0.061795, 0.120267, 0.115618, 0.114878, 0.158835, 0.156637, 0.111166, 0.139548, 0.108541, 0.117453, 0.107769, 0.137228, 0.124798]"
C=CCn1c(=NC(=O)CC)n(CC=C)c2ccccc12,"[-0.334554, -0.057194, -0.014053, -0.118753, 0.443683, -0.660926, 0.642612, -0.69439, -0.219573, -0.301846, -0.118753, -0.014053, -0.057194, -0.334554, 0.090524, -0.172868, -0.10193, -0.10193, -0.172868, 0.090524, 0.142324, 0.142324, 0.107145, 0.104952, 0.104952, 0.101008, 0.101008, 0.104442, 0.104442, 0.104442, 0.104952, 0.104952, 0.107145, 0.142324, 0.142324, 0.132192, 0.112487, 0.112487, 0.132192]"
[NH3+]C1CC(c2ccc(Br)s2)OC1=O,"[-0.446828, 0.075796, -0.264773, 0.199781, -0.04685, -0.145658, -0.160998, 0.005492, -0.054894, 0.062007, -0.303846, 0.593106, -0.575515, 0.405082, 0.405082, 0.405082, 0.163088, 0.137033, 0.137033, 0.106433, 0.151109, 0.15324]"
CS(=O)(=O)c1cc(Br)cc(Br)c1O,"[-0.555104, 1.245431, -0.689338, -0.689338, -0.2132, -0.104086, 0.102121, -0.113481, -0.133922, -0.012676, -0.058955, 0.297289, -0.472387, 0.213543, 0.213543, 0.213543, 0.146041, 0.168244, 0.442733]"
Cc1ccccc1-n1cnnc1S(=O)(=O)C(C)C(N)=O,"[-0.373706, 0.109801, -0.147768, -0.080703, -0.090455, -0.160292, 0.079637, -0.017114, 0.13339, -0.313478, -0.262824, 0.057649, 1.065869, -0.582021, -0.582021, -0.228482, -0.340035, 0.657153, -0.683393, -0.671074, 0.127043, 0.127043, 0.127043, 0.118859, 0.115411, 0.115256, 0.140186, 0.194218, 0.194095, 0.130119, 0.130119, 0.130119, 0.39018, 0.39018]"
CC(=O)OC1C(CO)C=CC1OC(=O)c1ccccc1,"[-0.50901, 0.725862, -0.620472, -0.322323, 0.132313, -0.069741, 0.11182, -0.633054, -0.093999, -0.194326, 0.159502, -0.296919, 0.608905, -0.606785, -0.082535, -0.090065, -0.097339, -0.068086, -0.097339, -0.090065, 0.168015, 0.168015, 0.168015, 0.080639, 0.095041, 0.050889, 0.050889, 0.439096, 0.122763, 0.131114, 0.07726, 0.117954, 0.117125, 0.111763, 0.117125, 0.117954]"
COc1cccc(C(O)C([NH3+])CC(F)(F)F)c1,"[-0.130378, -0.248898, 0.270402, -0.247658, -0.060367, -0.178095, 0.049772, 0.160203, -0.598461, 0.160576, -0.47146, -0.43433, 0.806879, -0.262805, -0.262805, -0.262805, -0.268058, 0.106357, 0.106357, 0.106357, 0.130535, 0.11405, 0.109072, 0.067612, 0.443091, 0.100527, 0.39766, 0.39766, 0.39766, 0.18195, 0.18195, 0.13745]"
COC(=O)c1cn(C2CCCCC2OC(=O)C2CC2C)nn1,"[-0.128143, -0.253107, 0.599831, -0.600831, -0.036645, -0.077817, 0.138183, 0.039924, -0.170536, -0.120962, -0.115683, -0.194006, 0.165006, -0.301273, 0.642318, -0.631886, -0.214789, -0.2454, 0.058248, -0.341117, -0.104831, -0.298788, 0.116793, 0.116793, 0.116793, 0.208406, 0.120013, 0.091059, 0.091059, 0.075699, 0.075699, 0.066914, 0.066914, 0.091282, 0.091282, 0.057999, 0.13236, 0.127737, 0.127737, 0.084322, 0.11115, 0.11115, 0.11115]"
Cc1nn(C)c2oc(N)c(C(=O)c3cscn3)c12,"[-0.37903, 0.234174, -0.528467, 0.158108, -0.24289, 0.212174, -0.221182, 0.495526, -0.605377, -0.279639, 0.413829, -0.628489, 0.115891, -0.23449, 0.119381, 0.029444, -0.41717, -0.19303, 0.127489, 0.127489, 0.127489, 0.133358, 0.133358, 0.133358, 0.39849, 0.39849, 0.199132, 0.172587]"
O=S1(=O)N=C(Oc2ccccc2)c2ccccc21,"[-0.591513, 1.207365, -0.591513, -0.603794, 0.461573, -0.220179, 0.24478, -0.207622, -0.064848, -0.115169, -0.064848, -0.207622, -0.054166, -0.068173, -0.061519, -0.060204, -0.058422, -0.125394, 0.14765, 0.116118, 0.113727, 0.116118, 0.14765, 0.122122, 0.133783, 0.133885, 0.150215]"
Nc1nonc1-c1noc(-c2cc3c(ccc4ccccc34)oc2=O)n1,"[-0.63883, 0.371724, -0.401234, 0.084959, -0.203559, 0.011376, 0.313907, -0.233287, -0.071887, 0.420882, -0.20458, 0.007022, -0.079037, 0.280691, -0.208813, -0.063349, 0.044598, -0.133282, -0.098966, -0.075197, -0.151695, 0.05247, -0.23436, 0.613109, -0.616704, -0.502657, 0.414535, 0.352021, 0.164312, 0.160017, 0.136338, 0.121035, 0.116843, 0.11607, 0.135527]"
COc1cc2c(c(OC)c1OC(C)C)C(C(C)C)[NH2+]CC2,"[-0.130551, -0.17929, 0.169704, -0.321814, 0.090529, -0.151767, 0.133757, -0.18398, -0.126063, 0.017841, -0.272125, 0.293298, -0.40774, -0.412024, 0.100807, 0.069102, -0.359109, -0.374804, -0.213769, 0.007872, -0.195601, 0.106418, 0.106418, 0.106418, 0.132539, 0.097563, 0.097563, 0.097563, 0.043433, 0.117189, 0.117189, 0.117189, 0.117189, 0.117189, 0.117189, 0.086673, 0.065556, 0.109857, 0.109857, 0.109857, 0.109857, 0.109857, 0.109857, 0.356952, 0.356952, 0.104332, 0.104332, 0.11037, 0.11037]"
O(c1c(C2=CC[C@@]3(C)[C@@H](C2)CC[C@@H]3O)ccc(O)c1)C,"[-0.204793, 0.238435, -0.097145, 0.062024, -0.17833, -0.159926, 0.103405, -0.368066, -0.005669, -0.194465, -0.143753, -0.21027, 0.230615, -0.650756, -0.095308, -0.305155, 0.357484, -0.581498, -0.380531, -0.126296, 0.097012, 0.079079, 0.079079, 0.100015, 0.100015, 0.100015, 0.056227, 0.081023, 0.081023, 0.070591, 0.070591, 0.081625, 0.081625, 0.019129, 0.434883, 0.108158, 0.137499, 0.477074, 0.14352, 0.103939, 0.103939, 0.103939]"
CC(C)c1cccc(C(C)C)c1OS(N)(=O)=O,"[-0.361459, 0.10107, -0.361459, -0.003406, -0.146702, -0.099029, -0.146702, -0.003406, 0.10107, -0.361459, -0.361459, 0.146029, -0.402733, 1.394972, -0.804299, -0.612525, -0.612525, 0.105488, 0.105488, 0.105488, 0.051634, 0.105488, 0.105488, 0.105488, 0.109548, 0.106774, 0.109548, 0.051634, 0.105488, 0.105488, 0.105488, 0.105488, 0.105488, 0.105488, 0.419514, 0.419514]"
CCN1C(=O)C2C3CC4C(OC1(c1ccccc1)C24)C3O,"[-0.350743, 0.05356, -0.24404, 0.52475, -0.667562, -0.156623, -0.053681, -0.184427, -0.045567, 0.104532, -0.378987, 0.316251, -0.007724, -0.117645, -0.09765, -0.09895, -0.09765, -0.117645, -0.122635, 0.179003, -0.6377, 0.110484, 0.110484, 0.110484, 0.077345, 0.077345, 0.119887, 0.088808, 0.09552, 0.09552, 0.088485, 0.084824, 0.109267, 0.108881, 0.107082, 0.108881, 0.109267, 0.112233, 0.044359, 0.441974]"
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,"[-0.214204, 0.20045, 0.253166, -0.612377, -0.078174, -0.337623, 0.087637, -0.37872, -0.043606, -0.01101, -0.09726, -0.005727, 0.081446, -0.321318, 0.322816, -0.593898, -0.263232, -0.129016, -0.155878, -0.145443, 0.187078, -0.300152, -0.135585, -0.237136, -0.249049, 0.051355, 0.441216, 0.274463, 0.115264, 0.115264, 0.115264, 0.065299, 0.059585, 0.067341, 0.141428, 0.475014, 0.127262, 0.105213, 0.086306, 0.086306, 0.075479, 0.075479, 0.025159, 0.093721, 0.093721, 0.093721, 0.090403, 0.090403, 0.106075, 0.106075]"
CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O,"[-0.364506, 0.072221, -0.017728, -0.217637, 0.244936, -0.389211, -0.389211, -0.217951, -0.070976, 0.209038, -0.624769, -0.043787, -0.08032, -0.163946, 0.608215, -0.598055, -0.394054, 0.386197, -0.610541, 0.116089, 0.116089, 0.116089, 0.089947, 0.089947, 0.1073, 0.1073, 0.1073, 0.1073, 0.1073, 0.1073, 0.090698, 0.090698, 0.075898, 0.054343, 0.426984, 0.107135, 0.107135, 0.069144, 0.468088]"
Cc1ccc(N)c2c(Br)cnc(C(N)=O)c12,"[-0.376448, 0.096663, -0.133966, -0.205091, 0.264026, -0.691261, -0.038664, 0.048267, -0.110471, 0.018229, -0.384494, 0.098116, 0.601654, -0.674016, -0.70023, -0.031361, 0.115609, 0.122788, 0.117641, 0.117032, 0.137488, 0.346783, 0.347864, 0.112754, 0.392134, 0.408951]"
CCc1noc(C(C)Sc2nnc(-n3nc(C)cc3C)n2N)n1,"[-0.308337, -0.154886, 0.390122, -0.342432, -0.07014, 0.408693, -0.0269, -0.358569, -0.091058, 0.168636, -0.340724, -0.346589, 0.300553, 0.037312, -0.405051, 0.293588, -0.390054, -0.369638, 0.241288, -0.398115, 0.101802, -0.55568, -0.541785, 0.110009, 0.110009, 0.110009, 0.115172, 0.115172, 0.153886, 0.131899, 0.131899, 0.131899, 0.135492, 0.135492, 0.135492, 0.176819, 0.13959, 0.13959, 0.13959, 0.322973, 0.322973]"
CC(=O)Nc1ccc(NCCN2CCOCC2)c(=O)cc1,"[-0.491005, 0.660142, -0.683458, -0.442575, 0.194208, -0.166161, -0.214293, 0.120287, -0.35698, 0.008862, -0.060692, -0.24789, -0.072603, 0.049936, -0.36781, 0.056945, -0.072914, 0.455841, -0.582859, -0.242632, -0.089851, 0.147355, 0.161168, 0.159607, 0.365006, 0.13553, 0.122946, 0.308184, 0.072519, 0.055452, 0.063573, 0.095427, 0.098633, 0.067541, 0.054197, 0.07813, 0.055124, 0.079358, 0.081817, 0.067317, 0.14813, 0.128485]"
S(c1c(OCC)c(OC)cc(CC[NH3+])c1)CC,"[-0.167866, -0.023287, 0.095862, -0.251717, 0.12078, -0.369205, 0.163509, -0.197104, -0.13531, -0.291564, 0.115357, -0.20081, 0.05678, -0.438437, -0.218941, -0.076025, -0.31557, 0.058114, 0.066925, 0.113659, 0.114894, 0.116871, 0.103582, 0.114659, 0.10334, 0.133462, 0.101225, 0.10314, 0.09193, 0.093864, 0.391378, 0.397516, 0.395619, 0.116024, 0.10505, 0.081775, 0.11459, 0.104306, 0.111626]"
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)C(C)C(N)=O,"[-0.351164, 0.019308, -0.038031, 0.310548, -0.263092, 0.108807, -0.155569, -0.087516, -0.106916, -0.090119, -0.15869, -0.346726, -0.27283, 0.040226, 1.062234, -0.595549, -0.573335, -0.229744, -0.338544, 0.657151, -0.682176, -0.672578, 0.122588, 0.122588, 0.122588, 0.097907, 0.097907, 0.14181, 0.14181, 0.116315, 0.109398, 0.106455, 0.109398, 0.116315, 0.188677, 0.130198, 0.130198, 0.130198, 0.389977, 0.389977]"
O=C(Nn1c(N)nnc1N)C(=O)Nc1cc(C(=O)C)ccc1,"[-0.553658, 0.440284, -0.270366, -0.083098, 0.476062, -0.70234, -0.531172, -0.531172, 0.476062, -0.70234, 0.458679, -0.565701, -0.372489, 0.242114, -0.198524, -0.033951, 0.560197, -0.577983, -0.48115, -0.127096, -0.071204, -0.17298, 0.376532, 0.393589, 0.393589, 0.393589, 0.393589, 0.363962, 0.148591, 0.159923, 0.159923, 0.159923, 0.123495, 0.121156, 0.133959]"
CC1CCCCC1OCCSc1nnc(N2CCOCC2)n1C,"[-0.361979, 0.022392, -0.153921, -0.120047, -0.112019, -0.19808, 0.173336, -0.36092, 0.077692, -0.165847, -0.056071, 0.21679, -0.395479, -0.423289, 0.350052, -0.236449, -0.060554, 0.051563, -0.358377, 0.051563, -0.060554, -0.050311, -0.212383, 0.105141, 0.105141, 0.105141, 0.052902, 0.069023, 0.069023, 0.063605, 0.063605, 0.06703, 0.06703, 0.083411, 0.083411, 0.037725, 0.065019, 0.065019, 0.115887, 0.115887, 0.091727, 0.091727, 0.071951, 0.071951, 0.071951, 0.071951, 0.091727, 0.091727, 0.131392, 0.131392, 0.131392]"
ClCCc1c(=O)[nH]c(=O)n([C@@H]2S[C@@H](CO)[C@H](O)C2)c1,"[-0.227525, -0.023666, -0.149809, -0.128498, 0.571363, -0.636423, -0.471508, 0.667854, -0.66729, -0.147775, 0.129692, -0.207738, -0.079928, 0.104328, -0.620234, 0.258861, -0.640461, -0.257502, 0.037251, 0.111417, 0.111417, 0.102536, 0.102536, 0.405746, 0.103321, 0.102844, 0.061444, 0.061444, 0.438099, 0.047878, 0.445112, 0.121146, 0.121146, 0.152923]"
CCOC(=O)C1([NH2+]C2CCCC2)COc2cc(O)ccc21,"[-0.363632, 0.123674, -0.252835, 0.541118, -0.543353, 0.080848, -0.28539, 0.161143, -0.188372, -0.112302, -0.112302, -0.188372, -0.007386, -0.251365, 0.273359, -0.375618, 0.373935, -0.557043, -0.269202, -0.060595, -0.163812, 0.121663, 0.121663, 0.121663, 0.079244, 0.079244, 0.361108, 0.361108, 0.093119, 0.096912, 0.096912, 0.071709, 0.071709, 0.071709, 0.071709, 0.096912, 0.096912, 0.116928, 0.116928, 0.181565, 0.481785, 0.135239, 0.131762]"
CCOC(=O)C1N=CN=C1C(=O)NCc1ccccc1,"[-0.361379, 0.122134, -0.277542, 0.622582, -0.576339, -0.081102, -0.42041, 0.266053, -0.377068, 0.16855, 0.509013, -0.632461, -0.359355, -0.009724, 0.072096, -0.147699, -0.09467, -0.103838, -0.09467, -0.147699, 0.119833, 0.119833, 0.119833, 0.077544, 0.077544, 0.190672, 0.150442, 0.337283, 0.088202, 0.088202, 0.115563, 0.107486, 0.108041, 0.107486, 0.115563]"
CCOC(=O)c1csc(N(C(=O)C=C(C)C)C2CC2)n1,"[-0.361254, 0.11983, -0.276009, 0.593421, -0.612669, 0.053424, -0.182498, 0.117026, 0.278403, -0.233825, 0.613999, -0.640792, -0.385501, 0.276765, -0.391928, -0.391928, 0.09096, -0.244937, -0.244937, -0.41603, 0.118551, 0.118551, 0.118551, 0.075246, 0.075246, 0.199717, 0.161464, 0.127, 0.127, 0.127, 0.127, 0.127, 0.127, 0.090069, 0.129771, 0.129771, 0.129771, 0.129771]"
Cc1ccc(CNc2c(C#N)cnn2C(C)(C)C)cc1,"[-0.376304, 0.156117, -0.16035, -0.141815, 0.06084, -0.020712, -0.426078, 0.26188, -0.189361, 0.373982, -0.566872, -0.004639, -0.341581, 0.05057, 0.352413, -0.416733, -0.416733, -0.416733, -0.141815, -0.16035, 0.118769, 0.118769, 0.118769, 0.110354, 0.111161, 0.071249, 0.071249, 0.305393, 0.153829, 0.124802, 0.124802, 0.124802, 0.124802, 0.124802, 0.124802, 0.124802, 0.124802, 0.124802, 0.111161, 0.110354]"
Nc1c(-c2nc3ccccc3s2)nnn1-c1ccccc1,"[-0.632648, 0.315933, -0.059396, 0.201784, -0.480292, 0.192003, -0.164151, -0.093957, -0.103584, -0.128083, -0.016031, -0.004497, -0.28493, -0.17126, 0.019294, 0.149217, -0.165379, -0.076075, -0.101996, -0.075192, -0.176517, 0.370604, 0.378844, 0.129061, 0.112276, 0.115164, 0.127995, 0.126217, 0.119331, 0.114436, 0.117686, 0.144144]"
S=C1N(CCc2ccccc2)C[NH+](CCC)CN1,"[-0.766335, 0.41848, -0.12369, -0.011944, -0.199301, 0.112159, -0.162793, -0.095406, -0.11797, -0.094757, -0.162491, 0.039666, -0.05389, -0.043334, -0.111297, -0.31945, 0.097545, -0.371364, 0.079775, 0.102235, 0.090621, 0.102059, 0.116051, 0.105975, 0.107064, 0.104617, 0.109383, 0.153765, 0.137486, 0.341936, 0.116851, 0.126515, 0.093761, 0.089669, 0.105159, 0.104825, 0.109395, 0.13132, 0.14688, 0.390828]"
Cc1cc(C2([NH3+])CCCCC2)c(Br)o1,"[-0.40911, 0.302636, -0.315707, -0.096384, 0.295673, -0.499281, -0.214061, -0.11324, -0.131986, -0.11324, -0.214061, 0.136059, -0.046801, -0.199664, 0.141934, 0.141934, 0.141934, 0.176106, 0.390055, 0.390055, 0.390055, 0.098621, 0.098621, 0.076325, 0.076325, 0.073655, 0.073655, 0.076325, 0.076325, 0.098621, 0.098621]"
Fc1c([N+]([O-])=O)c2c(cc1[N+]([O-])=O)C(C)(C)CCC2,"[-0.105204, 0.266084, -0.102998, 0.609736, -0.388275, -0.409896, 0.119748, 0.01266, -0.094548, -0.05141, 0.617689, -0.411047, -0.411528, 0.201892, -0.392427, -0.392427, -0.185634, -0.117443, -0.181577, 0.155035, 0.116825, 0.116825, 0.116825, 0.116825, 0.116825, 0.116825, 0.086038, 0.086038, 0.081429, 0.081429, 0.112844, 0.112844]"
c1ccc(C2(n3c[nH+]c4cc5c(cc34)OCCO5)CC2)cc1,"[-0.094003, -0.090587, -0.132485, 0.001882, 0.187597, -0.037388, 0.155984, -0.239569, 0.146133, -0.271443, 0.160527, 0.162917, -0.26624, 0.082892, -0.250755, 0.015646, 0.015761, -0.251334, -0.264216, -0.262208, -0.131077, -0.089353, 0.111516, 0.111981, 0.119718, 0.16151, 0.403739, 0.181767, 0.167094, 0.089183, 0.111272, 0.086626, 0.111414, 0.139969, 0.142793, 0.143069, 0.139341, 0.119978, 0.110349]"
S(c1ccc(OP([O-])([O-])=O)cc1)C(F)(F)F,"[-0.302797, 0.014978, -0.11384, -0.205557, 0.388929, -0.385335, 1.530338, -0.980682, -0.972057, -0.968076, -0.219998, -0.139408, 0.718629, -0.238781, -0.260347, -0.252658, 0.074524, 0.130949, 0.111177, 0.070011]"
s1nc(C2=CCC[NH+](C)C2)c(CCCCCCC)n1,"[0.331088, -0.423724, 0.171567, -0.019769, -0.114483, -0.147858, -0.03805, 0.040555, -0.242453, -0.079729, 0.224707, -0.192416, -0.107105, -0.132154, -0.125433, -0.127791, -0.074097, -0.328242, -0.435137, 0.12862, 0.102438, 0.124553, 0.119145, 0.11641, 0.351453, 0.147265, 0.144537, 0.138502, 0.14035, 0.139974, 0.103853, 0.109299, 0.074612, 0.076436, 0.061353, 0.070241, 0.065371, 0.066839, 0.066985, 0.065099, 0.060618, 0.060485, 0.095856, 0.094105, 0.096121]"
O=C(NC1=NO[C@@](CC)(C)C1)C(=[NH+]OC)C(=NO)N,"[-0.542025, 0.536966, -0.390283, 0.390325, -0.338247, -0.226964, 0.347246, -0.174708, -0.313855, -0.427941, -0.317558, 0.094766, 0.009357, -0.033497, -0.195037, 0.29553, -0.249187, -0.374321, -0.654998, 0.344991, 0.091454, 0.088976, 0.103781, 0.110399, 0.102546, 0.131394, 0.131125, 0.130957, 0.147876, 0.150729, 0.38436, 0.139022, 0.15337, 0.140136, 0.452527, 0.38429, 0.376497]"
Cn1cc(C(=O)[O-])c(S(=O)(=O)Nc2ccccn2)n1,"[-0.272081, 0.261337, -0.07268, -0.14829, 0.711972, -0.823457, -0.792591, -0.047918, 1.2463, -0.631953, -0.631953, -0.567284, 0.430363, -0.246242, -0.010681, -0.184988, 0.119804, -0.484236, -0.295675, 0.14486, 0.14486, 0.14486, 0.18038, 0.349123, 0.13556, 0.124071, 0.124202, 0.09234]"
Cc1cc(=O)c(C(=O)NCC(C)[NH+](C)C)nn1-c1ccc(Cl)cc1,"[-0.415466, 0.278628, -0.322353, 0.419124, -0.633145, -0.039348, 0.54041, -0.667268, -0.373833, -0.042635, 0.129624, -0.398976, 0.046385, -0.245753, -0.249693, -0.212069, 0.099446, 0.106262, -0.137714, -0.143102, 0.157947, -0.134752, -0.138752, -0.136841, 0.150292, 0.155177, 0.157162, 0.171131, 0.350296, 0.121055, 0.097504, 0.098703, 0.127395, 0.128911, 0.139613, 0.336044, 0.141872, 0.144905, 0.14583, 0.147194, 0.147363, 0.145328, 0.154467, 0.15021, 0.145749, 0.15767]"
CC(Nc1nccn2nnnc12)C(O)c1ccc(Br)cc1,"[-0.384069, 0.154704, -0.356817, 0.340113, -0.445692, 0.066447, -0.142132, 0.194743, -0.208842, -0.108944, -0.315348, 0.136365, 0.160806, -0.584989, 0.029402, -0.113509, -0.142505, 0.110376, -0.156416, -0.142505, -0.113509, 0.118996, 0.118996, 0.118996, 0.058887, 0.327913, 0.123537, 0.170486, 0.052219, 0.43735, 0.117077, 0.130394, 0.130394, 0.117077]"
O=C1C2=C[C@@H](O)[C@H]3[C@@](CO)([C@@H]2CC[C@@]1(C=C)C)CCCC3(C)C,"[-0.555582, 0.449168, -0.059525, -0.154867, 0.25493, -0.630748, -0.140427, 0.063104, 0.061215, -0.607467, -0.047159, -0.149786, -0.172006, 0.072554, -0.086425, -0.332365, -0.362493, -0.175372, -0.116951, -0.175388, 0.207783, -0.387557, -0.387557, 0.12279, 0.05655, 0.409144, 0.069549, 0.058836, 0.058836, 0.403135, 0.058238, 0.085725, 0.085725, 0.087416, 0.087416, 0.101844, 0.14198, 0.14198, 0.122729, 0.122729, 0.122729, 0.075952, 0.075952, 0.070079, 0.070079, 0.073987, 0.073987, 0.109256, 0.109256, 0.109256, 0.109256, 0.109256, 0.109256]"
O=C1C=C2[C@@](C)([C@H]3[C@@H]([NH3+])C[C@]4(C)[C@@H](C(=O)C)CC[C@H]4[C@@H]3CC2)CC1,"[-0.637996, 0.546765, -0.335343, 0.174364, 0.114179, -0.390259, -0.121528, 0.180404, -0.46245, -0.25453, 0.161562, -0.391427, -0.173438, 0.582213, -0.580102, -0.486008, -0.149278, -0.157175, -0.053754, -0.015985, -0.15489, -0.178749, -0.188167, -0.255411, 0.134938, 0.130848, 0.119961, 0.123648, 0.073026, 0.084277, 0.369355, 0.388595, 0.402542, 0.096873, 0.096896, 0.116499, 0.117074, 0.119936, 0.1147, 0.166552, 0.159171, 0.143289, 0.076529, 0.084403, 0.079411, 0.081127, 0.068468, 0.057875, 0.083233, 0.089649, 0.098343, 0.107115, 0.104652, 0.096333, 0.125189, 0.116497]"
CCC(CC#N)NC(=O)Nc1cccc(Br)c1COC,"[-0.324546, -0.138796, 0.198806, -0.25232, 0.405497, -0.579045, -0.487986, 0.706725, -0.706996, -0.477993, 0.219929, -0.197882, -0.057251, -0.173801, 0.090411, -0.141084, -0.088161, 0.035113, -0.300127, -0.124659, 0.103331, 0.103331, 0.103331, 0.083366, 0.083366, 0.061373, 0.165123, 0.165123, 0.363409, 0.348381, 0.128921, 0.116863, 0.127877, 0.082095, 0.082095, 0.09206, 0.09206, 0.09206]"
Cc1cc(C)c(C(=O)N2CC[NH2+]CC2)c(C)c1Br,"[-0.377748, 0.139008, -0.216058, 0.148235, -0.37644, -0.179295, 0.515003, -0.672456, -0.151336, -0.060805, -0.026188, -0.194247, -0.026188, -0.060805, 0.1091, -0.375906, -0.023855, -0.108881, 0.125216, 0.125216, 0.125216, 0.125151, 0.125792, 0.125792, 0.125792, 0.106265, 0.106265, 0.123933, 0.123933, 0.377563, 0.377563, 0.123933, 0.123933, 0.106265, 0.106265, 0.128258, 0.128258, 0.128258]"
O=c1cc(Cl)cc(-c2nccc(Cl)c2O)[nH]1,"[-0.73373, 0.59513, -0.356868, 0.238972, -0.098333, -0.294924, 0.244901, 0.073336, -0.382678, 0.090892, -0.171972, 0.055534, -0.072066, 0.209302, -0.457863, -0.343828, 0.174983, 0.16173, 0.101311, 0.159724, 0.440834, 0.365614]"
CN(C)c1snnc1C(=O)Nc1c(Cl)cccc1Cl,"[-0.237221, 0.04998, -0.210125, 0.118519, 0.07211, -0.257958, -0.087227, -0.122119, 0.541643, -0.617126, -0.44536, 0.114441, 0.08776, -0.096422, -0.162745, -0.054345, -0.16539, 0.090508, -0.100263, 0.120759, 0.141788, 0.118606, 0.11354, 0.119042, 0.121512, 0.33921, 0.138518, 0.129371, 0.138994]"
NC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1,"[-0.677773, 0.612843, -0.68549, -0.046812, -0.205808, -0.040179, -0.00274, -0.090216, 0.034232, -0.338829, 0.034232, -0.090216, 0.054812, -0.139534, -0.092574, -0.104895, -0.092574, -0.139534, 0.054812, -0.139534, -0.092574, -0.104895, -0.092574, -0.139534, 0.381822, 0.381822, 0.103747, 0.103747, 0.104287, 0.104287, 0.336211, 0.137301, 0.137301, 0.089765, 0.089765, 0.089765, 0.089765, 0.137301, 0.137301, 0.112656, 0.108833, 0.107603, 0.108833, 0.112656, 0.112656, 0.108833, 0.107603, 0.108833, 0.112656]"
COC1C(C[NH3+])C1c1ccccc1Br,"[-0.12605, -0.285676, 0.101551, -0.136309, 0.042835, -0.435779, -0.149123, 0.061442, -0.136837, -0.096616, -0.08918, -0.142455, 0.059153, -0.128251, 0.093845, 0.093845, 0.093845, 0.083275, 0.121365, 0.103575, 0.103575, 0.394509, 0.394509, 0.394509, 0.106308, 0.12083, 0.112961, 0.116756, 0.127588]"
CC(CCO)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,"[-0.365871, 0.086281, -0.214227, 0.137743, -0.67439, -0.157386, -0.184063, 0.129001, -0.381614, 0.027169, -0.359394, -0.154636, -0.163556, 0.088215, -0.377103, -0.065754, -0.24355, 0.203383, -0.641584, 0.083439, -0.616784, 0.296951, -0.425194, -0.621336, 0.103278, 0.103278, 0.103278, 0.046002, 0.07997, 0.07997, 0.04952, 0.04952, 0.445544, 0.069846, 0.069846, 0.069374, 0.069374, 0.107631, 0.107631, 0.107631, 0.051006, 0.101209, 0.101209, 0.101209, 0.070902, 0.070902, 0.068702, 0.068702, 0.108924, 0.108924, 0.108924, 0.055827, 0.091342, 0.091342, 0.056737, 0.419913, 0.058359, 0.435266, 0.119992, 0.119992, 0.119992, 0.403194]"
Cc1ccc(S(=O)(=O)c2ncccc2C[NH2+]CCCO)cc1,"[-0.387101, 0.202663, -0.150355, -0.067717, -0.132996, 1.051527, -0.615572, -0.615572, 0.0087, -0.34251, 0.121142, -0.101493, -0.069995, 0.053821, -0.069178, -0.182198, 0.000904, -0.193232, 0.133284, -0.646633, -0.067717, -0.150355, 0.130134, 0.130134, 0.130134, 0.133338, 0.125634, 0.111251, 0.142639, 0.157455, 0.134566, 0.134566, 0.337939, 0.337939, 0.101228, 0.101228, 0.101204, 0.101204, 0.050625, 0.050625, 0.449771, 0.125634, 0.133338]"
O=C1N2c3c(cccc3Cc3c2cccc3)[C@@H]1C(=O)NC1=NN=CC1,"[-0.575925, 0.544732, -0.160004, 0.075235, 0.017368, -0.1374, -0.103762, -0.141241, 0.049523, -0.190517, 0.034519, 0.143051, -0.18009, -0.089268, -0.10697, -0.140726, -0.286617, 0.617355, -0.595465, -0.413312, 0.435398, -0.437662, -0.326267, 0.124451, -0.322397, 0.125262, 0.112673, 0.124446, 0.110143, 0.110143, 0.122452, 0.113766, 0.111081, 0.117675, 0.185523, 0.389586, 0.140521, 0.201359, 0.201359]"
CCC([NH3+])(CC)CSc1ncnc2sc(C)cc12,"[-0.329109, -0.17668, 0.300079, -0.503475, -0.164481, -0.321518, -0.242858, -0.017405, 0.210238, -0.424834, 0.269889, -0.463612, 0.195439, 0.007363, 0.136096, -0.366203, -0.228998, -0.055335, 0.1167, 0.11401, 0.109067, 0.103237, 0.092632, 0.402028, 0.401998, 0.399647, 0.092805, 0.100769, 0.115483, 0.109227, 0.094136, 0.131287, 0.126928, 0.100167, 0.142716, 0.136235, 0.136432, 0.149904]"
Cc1noc2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12,"[-0.398545, 0.31817, -0.312705, -0.075514, 0.413305, -0.453015, 0.358085, 0.217351, -0.075327, -0.075327, -0.075327, -0.389876, 0.618789, -0.602491, -0.306799, 0.153108, 0.153108, 0.153108, 0.379902]"
O=C1C2C3CC4C(OC(C5CCCC5)(C24)N1Cc1ccccc1)C3O,"[-0.660862, 0.520961, -0.151566, -0.050728, -0.183881, -0.055971, 0.113364, -0.400852, 0.32286, -0.064517, -0.147015, -0.115784, -0.115784, -0.147015, -0.131038, -0.241724, -0.044221, 0.079085, -0.145593, -0.089015, -0.11062, -0.089015, -0.145593, 0.1781, -0.638374, 0.119969, 0.087667, 0.095895, 0.095895, 0.087065, 0.080761, 0.067716, 0.071364, 0.071364, 0.065844, 0.065844, 0.065844, 0.065844, 0.071364, 0.071364, 0.114166, 0.09634, 0.09634, 0.108607, 0.106076, 0.106053, 0.106076, 0.108607, 0.045826, 0.442909]"
CC1(C)CN=C(CNC(=O)CN2CCN(c3ccc(F)cc3)C2=O)O1,"[-0.431328, 0.384004, -0.431328, -0.059418, -0.580262, 0.437306, -0.071162, -0.385333, 0.570825, -0.662356, -0.15408, -0.221115, -0.035943, -0.034136, -0.185699, 0.177812, -0.165657, -0.217125, 0.277054, -0.175096, -0.217125, -0.165657, 0.593638, -0.643411, -0.346835, 0.129449, 0.129449, 0.129449, 0.129449, 0.129449, 0.129449, 0.097855, 0.097855, 0.130203, 0.130203, 0.352555, 0.117788, 0.117788, 0.091289, 0.091289, 0.095478, 0.095478, 0.125285, 0.14869, 0.14869, 0.125285]"
C[NH2+]C1CCN(S(=O)(=O)C(C)c2cnccn2)CC1,"[-0.213915, -0.192701, 0.14194, -0.218001, -0.00246, -0.319407, 1.154805, -0.632935, -0.633017, -0.162981, -0.337995, 0.204376, 0.019542, -0.328825, 0.061253, 0.068402, -0.345281, -0.002646, -0.21771, 0.134578, 0.137283, 0.136894, 0.379806, 0.370195, 0.08543, 0.114663, 0.110405, 0.09912, 0.072111, 0.157, 0.144074, 0.130329, 0.121434, 0.132261, 0.117442, 0.117518, 0.074449, 0.098191, 0.113647, 0.110725]"
COc1cccc(OC)c1-c1cn[nH]c(=O)c1CC(=O)[O-],"[-0.122086, -0.232176, 0.247632, -0.262385, -0.04186, -0.284152, 0.245795, -0.213921, -0.126313, -0.18607, 0.065824, -0.018546, -0.221395, -0.178253, 0.493774, -0.697032, -0.019542, -0.309715, 0.742183, -0.78073, -0.844912, 0.107153, 0.098723, 0.090076, 0.128694, 0.117208, 0.132305, 0.114292, 0.103469, 0.103369, 0.12878, 0.367591, 0.134074, 0.118144]"
CC1(C)CC2CC(C)(CN2C2=NC=[NH+]C3=NC=NC23)C1,"[-0.384681, 0.236517, -0.393656, -0.240066, 0.122749, -0.245631, 0.186029, -0.384642, -0.111397, -0.004619, 0.38044, -0.472555, 0.334065, -0.324796, 0.416753, -0.510561, 0.272592, -0.424968, -0.063353, -0.244669, 0.109512, 0.106196, 0.110566, 0.104332, 0.111282, 0.113495, 0.105929, 0.087359, 0.082263, 0.1082, 0.120803, 0.118062, 0.118888, 0.114352, 0.11346, 0.109579, 0.160066, 0.406616, 0.146071, 0.229353, 0.087599, 0.092466]"
S1C=NN2C(=O)[C@@H](Cc3ccccc3)C(=O)N(CC)[C@@H]12,"[-0.029378, 0.028614, -0.275778, -0.07729, 0.529382, -0.555843, -0.231267, -0.165059, 0.106261, -0.155168, -0.099435, -0.118575, -0.099435, -0.155168, 0.543464, -0.598973, -0.237976, 0.03543, -0.354204, 0.157263, 0.20062, 0.185011, 0.096992, 0.096992, 0.109058, 0.105508, 0.106266, 0.105508, 0.109058, 0.081366, 0.081366, 0.118887, 0.118887, 0.118887, 0.118731]"
Cc1ccc(-n2c(C(=O)[O-])cc(=O)cc2C(=O)[O-])cc1,"[-0.377094, 0.166304, -0.144816, -0.155406, 0.13272, -0.036884, 0.098853, 0.673324, -0.773899, -0.774416, -0.330075, 0.483211, -0.742351, -0.330075, 0.098853, 0.673324, -0.773899, -0.774416, -0.155406, -0.144816, 0.121122, 0.121122, 0.121122, 0.123216, 0.129816, 0.158767, 0.158767, 0.129816, 0.123216]"
CCc1nnc(N2C(=O)c3ccccc3C2(O)c2ccccc2)s1,"[-0.311787, -0.132761, 0.203105, -0.292442, -0.363302, 0.30286, -0.264148, 0.541738, -0.572631, -0.090604, -0.069989, -0.096232, -0.057323, -0.10561, -0.021956, 0.378605, -0.580479, -0.02662, -0.120549, -0.089457, -0.094158, -0.089457, -0.120549, -0.001515, 0.107701, 0.107701, 0.107701, 0.112563, 0.112563, 0.127551, 0.123262, 0.122029, 0.128611, 0.458914, 0.116044, 0.111825, 0.110929, 0.111825, 0.116044]"
[O-]C(=O)/C=C\c1c(-c2oc3c(cccc3)c2)nn(-c2ccccc2)c1,"[-0.836586, 0.74607, -0.793698, -0.282652, -0.102198, -0.008306, 0.067079, 0.188246, -0.19682, 0.19915, 0.015738, -0.13531, -0.125875, -0.095228, -0.201895, -0.281938, -0.368925, 0.16211, 0.14493, -0.174688, -0.077006, -0.114387, -0.077929, -0.179222, -0.112326, 0.145909, 0.11201, 0.121646, 0.108385, 0.109921, 0.14023, 0.16843, 0.118741, 0.116156, 0.111029, 0.114681, 0.131621, 0.142907]"
CCn1c(C)c(N)c(=O)n1-c1ccc(F)cc1F,"[-0.35688, 0.005129, -0.08315, 0.116849, -0.374918, 0.005941, -0.674091, 0.420919, -0.626629, -0.130152, 0.034989, -0.116304, -0.240571, 0.322123, -0.16353, -0.35634, 0.250395, -0.134963, 0.114581, 0.114581, 0.114581, 0.084083, 0.084083, 0.14172, 0.14172, 0.14172, 0.341827, 0.341827, 0.128565, 0.157007, 0.194888]"
O=S(=O)(c1ccccc1)n1ncc2c(CO)cccc12,"[-0.558975, 1.134835, -0.559257, -0.130802, -0.070846, -0.077433, -0.053785, -0.08412, -0.076248, -0.113318, -0.314577, 0.002506, -0.068766, 0.050407, 0.099118, -0.630223, -0.159932, -0.063731, -0.187327, 0.141516, 0.126926, 0.125445, 0.123777, 0.128678, 0.13549, 0.14761, 0.068865, 0.062098, 0.437509, 0.113235, 0.11723, 0.134092]"
S(c1nc(N(C#N)C)nc(N(C)C)n1)CC(=O)OCC,"[-0.036136, 0.41031, -0.579047, 0.544818, -0.109899, 0.444418, -0.578769, -0.20974, -0.583026, 0.521001, -0.03619, -0.220185, -0.220185, -0.519576, -0.318186, 0.67693, -0.611843, -0.28922, 0.123204, -0.366099, 0.133556, 0.133556, 0.133556, 0.117509, 0.117509, 0.117509, 0.117509, 0.117509, 0.117509, 0.171911, 0.171911, 0.074494, 0.074494, 0.11963, 0.11963, 0.11963]"
O(c1c(OC)c([C@@H](OC)CN(N)C)ccc1OC)C,"[-0.240639, 0.014354, 0.132681, -0.18352, -0.124928, -0.111334, 0.161385, -0.321982, -0.127042, -0.100922, -0.04458, -0.671183, -0.258098, -0.098703, -0.260945, 0.175872, -0.210957, -0.128892, -0.133727, 0.099618, 0.099618, 0.099618, 0.03476, 0.093083, 0.093083, 0.093083, 0.075203, 0.075203, 0.301453, 0.301453, 0.102055, 0.102055, 0.102055, 0.115521, 0.12918, 0.107323, 0.107323, 0.107323, 0.098049, 0.098049, 0.098049]"
CC(=O)NC(C)(C)c1cnnn1-c1nonc1N,"[-0.486031, 0.681907, -0.736396, -0.480113, 0.338157, -0.426806, -0.420829, 0.05707, -0.108986, -0.250523, -0.099153, 0.091464, 0.132627, -0.199053, 0.068527, -0.395062, 0.333404, -0.641383, 0.168176, 0.154142, 0.162195, 0.341175, 0.134136, 0.131926, 0.119205, 0.135056, 0.123313, 0.131243, 0.188531, 0.33905, 0.41303]"
c1cncc(C(c2cc3ccccc3[nH]2)C2OCCO2)c1,"[-0.133261, 0.096871, -0.427502, 0.055624, 0.050601, -0.182043, 0.187852, -0.349319, 0.013661, -0.148615, -0.151262, -0.122805, -0.20456, 0.170736, -0.334587, 0.346381, -0.36622, 0.041139, 0.041139, -0.36622, -0.084386, 0.128475, 0.090392, 0.097629, 0.117999, 0.143221, 0.111527, 0.10316, 0.103717, 0.125329, 0.355741, 0.052286, 0.078558, 0.078558, 0.078558, 0.078558, 0.123069]"
C[NH+]1CCN(c2ccc(C#N)c(S(C)(=O)=O)c2F)CC1,"[-0.241372, 0.035114, -0.064629, -0.060268, -0.196526, 0.090709, -0.123042, -0.088016, 0.055195, 0.325466, -0.50587, -0.250233, 1.221197, -0.562967, -0.653899, -0.653899, 0.233412, -0.118289, -0.060268, -0.064629, 0.14384, 0.14384, 0.14384, 0.340896, 0.127404, 0.127404, 0.104082, 0.104082, 0.164082, 0.157249, 0.221042, 0.221042, 0.221042, 0.104082, 0.104082, 0.127404, 0.127404]"
Cn1nc(Br)nc1NCc1cccnc1,"[-0.23968, 0.123545, -0.468164, 0.326734, -0.056525, -0.616428, 0.433293, -0.412831, -0.004764, 0.041945, -0.082227, -0.139636, 0.103431, -0.42584, 0.051568, 0.135323, 0.135323, 0.135323, 0.334514, 0.084713, 0.084713, 0.132607, 0.130917, 0.092187, 0.099957]"
CCOC(=O)c1nnsc1C(OC)Oc1ccccc1,"[-0.363233, 0.120913, -0.282517, 0.590007, -0.566099, -0.01227, -0.119823, -0.196664, 0.258137, -0.056671, 0.317599, -0.287454, -0.126949, -0.308498, 0.277841, -0.224932, -0.074086, -0.138131, -0.074086, -0.224932, 0.120272, 0.120272, 0.120272, 0.077929, 0.077929, 0.077035, 0.102482, 0.102482, 0.102482, 0.132228, 0.109944, 0.10635, 0.109944, 0.132228]"
CCNC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1[C@H]1CC[N@@H+]2CC1,"[-0.360686, 0.083015, -0.449566, 0.655576, -0.735142, -0.281862, -0.072276, -0.045523, -0.028398, -0.154865, -0.072978, -0.213442, 0.187047, -0.13961, 0.124669, -0.116721, 0.034447, 0.06336, -0.031442, -0.171476, -0.026457, -0.03322, -0.023627, -0.169903, 0.111487, 0.113253, 0.108981, 0.073512, 0.070398, 0.354687, 0.066266, 0.099892, 0.123734, 0.138028, 0.122809, 0.158912, 0.128823, 0.076888, 0.078204, 0.100161, 0.097162, 0.116172, 0.120071, 0.306403, 0.096944, 0.119636, 0.104996, 0.091659]"
COc1ccc(-n2nc(C(=O)[O-])cc2C(C)(C)C)cc1,"[-0.13171, -0.24104, 0.268414, -0.214646, -0.128603, 0.097944, 0.110122, -0.47503, 0.050731, 0.711387, -0.809125, -0.809632, -0.319258, 0.111382, 0.226257, -0.381891, -0.381891, -0.381891, -0.128603, -0.214646, 0.108194, 0.108194, 0.108194, 0.136714, 0.137523, 0.158723, 0.112217, 0.112217, 0.112217, 0.112217, 0.112217, 0.112217, 0.112217, 0.112217, 0.112217, 0.137523, 0.136714]"
Cn1c(=O)c2c3nc4cc(F)ccc4cc3c(=O)n(C)c2n(C)c1=O,"[-0.20205, -0.180279, 0.545162, -0.616271, -0.325583, 0.277366, -0.427306, 0.25423, -0.327874, 0.33547, -0.156321, -0.22516, -0.079989, 0.001385, -0.040989, -0.159705, 0.514125, -0.59266, -0.092443, -0.23572, 0.320511, -0.153502, -0.221755, 0.608617, -0.626749, 0.125554, 0.125554, 0.125554, 0.166731, 0.159896, 0.134584, 0.137136, 0.138956, 0.138956, 0.138956, 0.138537, 0.138537, 0.138537]"
FC(F)(F)C1(c2ccccc2)NC(=O)N(Cc2cnccc2)C1=O,"[-0.233796, 0.718008, -0.238538, -0.227964, -0.04749, 0.033092, -0.131458, -0.090544, -0.088694, -0.088608, -0.131911, -0.476821, 0.673365, -0.614817, -0.230616, -0.043685, 0.027907, 0.063032, -0.41804, 0.10413, -0.130499, -0.078675, 0.488447, -0.49563, 0.13547, 0.114912, 0.110972, 0.115027, 0.111412, 0.388271, 0.119113, 0.124356, 0.091602, 0.094032, 0.128311, 0.126326]"
N#Cc1sc(Br)nc1C(F)(F)F,"[-0.410035, 0.303663, -0.060724, 0.222869, 0.161147, 0.037004, -0.323276, 0.026977, 0.750436, -0.236021, -0.236021, -0.236021]"
O=C1C2=C([C@@H](O)C(C)(C)C1)C[C@@]1(C)C[C@]2(O)CC(C)(C)C1,"[-0.547443, 0.493751, -0.219902, 0.113211, 0.144363, -0.592562, 0.179494, -0.389082, -0.389082, -0.320497, -0.240845, 0.205591, -0.384401, -0.276567, 0.368685, -0.674962, -0.276567, 0.245436, -0.386651, -0.386651, -0.234081, 0.077823, 0.414353, 0.115158, 0.115158, 0.115158, 0.115158, 0.115158, 0.115158, 0.128901, 0.128901, 0.111935, 0.111935, 0.109555, 0.109555, 0.109555, 0.095742, 0.095742, 0.389159, 0.095742, 0.095742, 0.10672, 0.10672, 0.10672, 0.10672, 0.10672, 0.10672, 0.081426, 0.081426]"
COC(c1ccccc1Cl)C(C)NC(=O)c1ccnc(C)n1,"[-0.128735, -0.299649, 0.103109, -0.027523, -0.1226, -0.102768, -0.073712, -0.158568, 0.114071, -0.125832, 0.151143, -0.386981, -0.397405, 0.527218, -0.660812, 0.185583, -0.217378, 0.184114, -0.479926, 0.510713, -0.451601, -0.48591, 0.090845, 0.090845, 0.090845, 0.055029, 0.12755, 0.115213, 0.118624, 0.132976, 0.071118, 0.124921, 0.124921, 0.124921, 0.350397, 0.167547, 0.111272, 0.148808, 0.148808, 0.148808]"
O=S(=O)([O-])Cc1ccc(Br)cc1,"[-0.788489, 1.342614, -0.788489, -0.809257, -0.371246, 0.119659, -0.122315, -0.140651, 0.115945, -0.151478, -0.140651, -0.122315, 0.168733, 0.168733, 0.125644, 0.13396, 0.13396, 0.125644]"
S=C(N1[C@@H](C)CN(C(=O)OCC)[C@@H](C)C1)Nc1ccccc1,"[-0.784655, 0.426319, -0.143569, 0.146542, -0.38707, -0.079534, -0.284927, 0.68578, -0.694652, -0.284332, 0.126564, -0.363089, 0.167656, -0.386747, -0.097766, -0.379886, 0.237548, -0.185036, -0.088536, -0.105633, -0.088536, -0.185036, 0.068322, 0.122512, 0.122512, 0.122512, 0.10199, 0.10199, 0.071774, 0.071774, 0.120015, 0.120015, 0.120015, 0.07106, 0.11971, 0.11971, 0.11971, 0.116126, 0.116126, 0.349936, 0.129174, 0.112224, 0.10999, 0.112224, 0.129174]"
O=c1c(CC(F)(F)F)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.628096, 0.495507, -0.259774, -0.321609, 0.805968, -0.266013, -0.266013, -0.266013, 0.478334, -0.468894, -0.382044, 0.263624, -0.197096, 0.267414, -0.192955, -0.025886, -0.156798, 0.108921, -0.444942, 0.029749, -0.396654, 0.00176, 0.155873, 0.155873, 0.48593, 0.394136, 0.138739, 0.123382, 0.128239, 0.091639, 0.147698]"
c1ccc2c(c1)CCN2c1nnc(C2CCC[NH2+]2)o1,"[-0.117972, -0.089599, -0.184166, 0.132709, 0.034958, -0.139614, -0.173982, -0.006758, -0.147554, 0.476245, -0.429256, -0.321723, 0.301422, 0.076425, -0.16862, -0.141534, 0.002716, -0.226155, -0.244963, 0.107942, 0.114338, 0.107562, 0.118691, 0.10733, 0.10733, 0.093613, 0.093613, 0.150641, 0.10342, 0.10342, 0.097022, 0.097022, 0.106255, 0.106255, 0.376484, 0.376484]"
Cc1nc(C([NH3+])C(C)(C)C)sc1C(=O)N(C)C,"[-0.397823, 0.274152, -0.428075, 0.140968, 0.068561, -0.452203, 0.227527, -0.399256, -0.399256, -0.399256, 0.097599, -0.215507, 0.505708, -0.683917, -0.027288, -0.230872, -0.230872, 0.1425, 0.1425, 0.1425, 0.130137, 0.395288, 0.395288, 0.395288, 0.120823, 0.120823, 0.120823, 0.120823, 0.120823, 0.120823, 0.120823, 0.120823, 0.120823, 0.119817, 0.119817, 0.119817, 0.119817, 0.119817, 0.119817]"
CC1NC(=O)OC1(c1ccccc1)c1ccccc1,"[-0.386266, 0.162141, -0.493453, 0.751697, -0.729357, -0.356571, 0.19089, 0.019714, -0.133261, -0.091364, -0.101902, -0.091364, -0.133261, 0.019714, -0.133261, -0.091364, -0.101902, -0.091364, -0.133261, 0.122338, 0.122338, 0.122338, 0.063754, 0.406561, 0.110409, 0.108781, 0.104853, 0.108781, 0.110409, 0.110409, 0.108781, 0.104853, 0.108781, 0.110409]"
CCC(C#N)(C#N)C(Cc1cncn1C)C(=O)OC,"[-0.329382, -0.13518, 0.081706, 0.302555, -0.440032, 0.302555, -0.440032, -0.171373, -0.206222, 0.08666, -0.089247, -0.545425, 0.083752, 0.047191, -0.24035, 0.589244, -0.563997, -0.232232, -0.132993, 0.115211, 0.115211, 0.115211, 0.12732, 0.12732, 0.13998, 0.12938, 0.12938, 0.134388, 0.144951, 0.133171, 0.133171, 0.133171, 0.118311, 0.118311, 0.118311]"
COC(Cc1ccccc1O)C(O)c1ccccc1,"[-0.13087, -0.291419, 0.125032, -0.22275, -0.004604, -0.135073, -0.114238, -0.08565, -0.257828, 0.277422, -0.545579, 0.144437, -0.634687, 0.043894, -0.142658, -0.114238, -0.106844, -0.114238, -0.142658, 0.097436, 0.097436, 0.097436, 0.061894, 0.094676, 0.094676, 0.107935, 0.106674, 0.104625, 0.136495, 0.45777, 0.047371, 0.415009, 0.107935, 0.106674, 0.103899, 0.106674, 0.107935]"
N#CCn1c(C[NH+]2CCCC2Cn2cccn2)nc2ccccc2c1=O,"[-0.481355, 0.340938, -0.097693, -0.148366, 0.35258, -0.156332, -0.022104, -0.041038, -0.136096, -0.191341, 0.112564, -0.14841, 0.197491, -0.082335, -0.244193, 0.005669, -0.437885, -0.453384, 0.243641, -0.168577, -0.05149, -0.097592, -0.07507, -0.140439, 0.513673, -0.59801, 0.192146, 0.192146, 0.160647, 0.160647, 0.335308, 0.120552, 0.120552, 0.092624, 0.092624, 0.105548, 0.105548, 0.107574, 0.137915, 0.137915, 0.162022, 0.148641, 0.129671, 0.138238, 0.122465, 0.122981, 0.119387]"
O=C(Nc1nc(C(F)(F)F)n2c1C[NH2+]CC2)c1ccccc1,"[-0.638144, 0.574878, -0.404675, 0.279259, -0.485037, 0.029056, 0.738518, -0.244904, -0.249217, -0.229281, 0.012949, -0.006044, -0.05835, -0.189848, -0.028913, -0.075471, -0.067153, -0.108506, -0.092837, -0.083655, -0.093634, -0.114125, 0.343015, 0.150352, 0.156552, 0.382071, 0.385167, 0.130489, 0.135141, 0.141246, 0.123432, 0.119063, 0.114914, 0.112004, 0.114599, 0.127089]"
[NH3+]CCc1nc2c(Cl)c(Br)c(Cl)cc2o1,"[-0.451455, 0.075174, -0.287802, 0.462366, -0.490991, 0.076839, 0.064218, -0.061702, -0.02986, -0.069456, 0.132279, -0.092223, -0.241551, 0.212956, -0.216434, 0.40482, 0.40482, 0.40482, 0.094755, 0.094755, 0.162431, 0.162431, 0.188813]"
Cc1ccc(C(O)C(n2cccc2)n2nnc3ccccc23)cc1,"[-0.376968, 0.160332, -0.159487, -0.135447, 0.011122, 0.156363, -0.606755, 0.094518, -0.02574, -0.095491, -0.217661, -0.217661, -0.095491, 0.032826, -0.107962, -0.338226, 0.122132, -0.137274, -0.103249, -0.075682, -0.168414, 0.082603, -0.135447, -0.159487, 0.118882, 0.118882, 0.118882, 0.113257, 0.120032, 0.070856, 0.430064, 0.130832, 0.13003, 0.133624, 0.133624, 0.13003, 0.134752, 0.116879, 0.118633, 0.143997, 0.120032, 0.113257]"
O=C(OC)[C@]12[C@](C)(C(=O)c3c(occ3)C1)CC[C@H]2C,"[-0.59539, 0.588124, -0.202851, -0.139813, -0.048939, 0.04959, -0.380031, 0.448344, -0.568727, -0.196427, 0.271329, -0.150414, 0.022166, -0.201779, -0.268312, -0.165601, -0.154412, 0.058385, -0.37643, 0.110383, 0.124043, 0.11157, 0.124946, 0.109735, 0.117386, 0.143795, 0.15908, 0.135847, 0.135488, 0.096288, 0.083519, 0.083109, 0.085572, 0.066271, 0.108146, 0.107503, 0.108506]"
COC(=O)CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C,"[-0.125243, -0.261086, 0.630549, -0.581856, -0.211202, -0.061232, -0.226915, 0.452364, -0.623895, 0.127102, -0.210567, -0.171161, 0.008267, -0.360178, 0.595649, -0.580239, -0.314702, 0.136132, -0.376386, -0.397872, 0.110124, 0.10746, 0.121215, 0.166676, 0.136902, 0.111705, 0.107883, 0.123995, 0.108905, 0.11462, 0.11058, 0.104243, 0.124429, 0.129544, 0.121151, 0.122123, 0.128309, 0.122217, 0.131236, 0.116696, 0.132457]"
CC(c1nc(-c2ccncc2)no1)c1ccccc1F,"[-0.347695, -0.036879, 0.409088, -0.510983, 0.31643, 0.067249, -0.147139, 0.110893, -0.410694, 0.107482, -0.151217, -0.29698, -0.074376, -0.050969, -0.115887, -0.117032, -0.064968, -0.22818, 0.248256, -0.158659, 0.124408, 0.124408, 0.124408, 0.118368, 0.131421, 0.10337, 0.10337, 0.131421, 0.115749, 0.114303, 0.113485, 0.147548]"
O=C([O-])C(CC1=c2ccccc2=NC1)[NH2+]C1N=CN=C2N=CN=C12,"[-0.769232, 0.664434, -0.742916, 0.025894, -0.211288, 0.117337, -0.052711, -0.099864, -0.114335, -0.042856, -0.191426, 0.258764, -0.572356, -0.079622, -0.245983, 0.199159, -0.354814, 0.271392, -0.364424, 0.371844, -0.481156, 0.331509, -0.395612, 0.161765, 0.127695, 0.116065, 0.116065, 0.114344, 0.115711, 0.117398, 0.123837, 0.142844, 0.142844, 0.356716, 0.356716, 0.18536, 0.133026, 0.167878]"
COc1ccsc1S(=O)(=O)Nc1nc2ccccc2[nH]1,"[-0.132518, -0.195599, 0.304666, -0.23321, -0.110581, 0.158391, -0.393995, 1.2645, -0.618116, -0.618116, -0.577226, 0.550672, -0.658585, 0.157414, -0.182209, -0.121069, -0.121056, -0.192331, 0.148845, -0.382738, 0.117994, 0.117994, 0.117994, 0.176873, 0.197122, 0.393726, 0.123032, 0.104097, 0.106594, 0.13183, 0.365605]"
CC(C)(Br)C1OCc2ccccc2CO1,"[-0.397254, 0.243938, -0.397254, -0.262153, 0.278931, -0.342181, 0.033467, 0.018315, -0.146195, -0.097399, -0.097399, -0.146195, 0.018315, 0.033467, -0.342181, 0.130033, 0.130033, 0.130033, 0.130033, 0.130033, 0.130033, 0.064292, 0.080623, 0.080623, 0.110115, 0.107283, 0.107283, 0.110115, 0.080623, 0.080623]"
c1cc(N2Cc3ncn(CC4CC4)c3C(COCC3CC3)C2)ncn1,"[0.167898, -0.287765, 0.384981, -0.154562, -0.061119, 0.10533, -0.574739, 0.095539, 0.002929, -0.048882, -0.029056, -0.237738, -0.237738, 0.006687, -0.063676, 0.024612, -0.308706, 0.052847, -0.039081, -0.244073, -0.244073, -0.061886, -0.487353, 0.288252, -0.514271, 0.103676, 0.15465, 0.093828, 0.093828, 0.126004, 0.09957, 0.09957, 0.090799, 0.115696, 0.115696, 0.115696, 0.115696, 0.080104, 0.06279, 0.06279, 0.056529, 0.056529, 0.089806, 0.112405, 0.112405, 0.112405, 0.112405, 0.096669, 0.096669, 0.089429]"
Clc1ccccc1C1([NH+]2CC[NH2+]CC2)CCCC1,"[-0.095224, 0.116591, -0.162304, -0.063801, -0.092731, -0.127374, -0.05594, 0.207033, -0.072364, -0.082088, -0.035858, -0.185335, -0.035858, -0.082088, -0.227515, -0.108061, -0.108061, -0.227515, 0.136927, 0.121887, 0.11772, 0.145775, 0.311318, 0.143996, 0.143996, 0.138846, 0.138846, 0.374292, 0.374292, 0.138846, 0.138846, 0.143996, 0.143996, 0.106773, 0.106773, 0.074456, 0.074456, 0.074456, 0.074456, 0.106773, 0.106773]"
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,"[-0.613669, 0.671146, -0.276872, -0.128298, -0.302669, -0.148926, 0.048803, -0.374764, 0.469129, -0.546622, -0.264466, -0.010743, 0.031199, 0.228837, -0.637899, -0.230844, -0.010616, 0.153517, -0.442516, -0.229188, -0.182113, -0.053694, 0.105865, 0.106658, 0.120035, 0.130203, 0.133932, 0.087624, 0.079563, 0.126925, 0.120522, 0.125951, 0.135318, 0.110122, 0.051578, 0.418593, 0.094587, 0.095447, 0.075664, 0.141474, 0.136802, 0.106675, 0.112329, 0.084206, 0.084096, 0.067101]"
N#CC(=NNc1ccccc1Cl)C(=O)c1ccccc1,"[-0.45143, 0.284762, -0.017804, -0.083753, -0.14166, 0.12764, -0.158602, -0.082129, -0.088115, -0.149938, 0.064925, -0.105497, 0.425625, -0.514139, -0.042486, -0.100116, -0.090628, -0.06936, -0.097375, -0.091709, 0.299985, 0.130373, 0.121658, 0.121807, 0.142617, 0.098114, 0.115708, 0.116067, 0.119101, 0.116357]"
COc1ccc(-n2nc(C(=O)[O-])c(C)c2C(C)C)cc1,"[-0.131522, -0.240855, 0.269802, -0.21567, -0.126283, 0.099886, 0.106892, -0.484293, -0.024321, 0.710588, -0.810779, -0.806014, -0.036858, -0.337881, 0.057002, 0.092762, -0.359578, -0.359578, -0.126283, -0.21567, 0.10798, 0.10798, 0.10798, 0.136114, 0.134852, 0.119833, 0.119833, 0.119833, 0.069843, 0.10724, 0.10724, 0.10724, 0.10724, 0.10724, 0.10724, 0.134852, 0.136114]"
Nc1ncn2nc(-c3ccc(Br)cc3)ccc12,"[-0.724647, 0.339733, -0.587773, 0.054165, 0.175303, -0.355221, 0.217775, 0.019893, -0.102946, -0.139945, 0.118822, -0.144183, -0.13925, -0.099821, -0.223876, -0.052102, -0.056194, 0.371445, 0.371445, 0.148458, 0.123832, 0.13686, 0.13686, 0.123832, 0.133711, 0.153821]"
CCC1(C(=O)OC)CCc2c(OC)ccc(OC)c2C1=O,"[-0.322083, -0.112777, -0.110206, 0.607191, -0.597555, -0.247116, -0.127619, -0.15187, -0.153584, 0.022878, 0.169414, -0.229345, -0.134967, -0.161792, -0.226533, 0.245794, -0.218057, -0.133925, -0.193328, 0.465842, -0.543071, 0.109984, 0.109984, 0.109984, 0.087672, 0.087672, 0.115137, 0.115137, 0.115137, 0.094593, 0.094593, 0.098729, 0.098729, 0.105921, 0.105921, 0.105921, 0.133955, 0.139822, 0.107939, 0.107939, 0.107939]"
[NH3+][C@H]1C[C@@H]2CC[C@H](C1)N2c1cnc2ccccc2c1,"[-0.48548, 0.219089, -0.254642, 0.133094, -0.188005, -0.188005, 0.133094, -0.254642, -0.262718, 0.143011, 0.051146, -0.443265, 0.182274, -0.16973, -0.094449, -0.095543, -0.145976, 0.053913, -0.211543, 0.401161, 0.401161, 0.401161, 0.071281, 0.102503, 0.102503, 0.072365, 0.089428, 0.089428, 0.089428, 0.089428, 0.072365, 0.102503, 0.102503, 0.102604, 0.115995, 0.11182, 0.11081, 0.117577, 0.132358]"
CC(=O)N1CC(=O)c2csc(Br)c2C1,"[-0.489657, 0.616204, -0.686821, -0.162037, -0.153561, 0.491829, -0.5648, -0.094668, -0.149854, 0.162357, -0.062471, -0.022829, 0.023769, -0.056582, 0.163462, 0.163462, 0.163462, 0.129455, 0.129455, 0.186908, 0.106457, 0.106457]"
Cc1ccc(C2CC(=O)c3c(N)nc(N)nc3C2)s1,"[-0.361184, 0.091568, -0.20852, -0.186321, 0.000372, 0.038452, -0.294585, 0.501722, -0.603553, -0.351139, 0.519906, -0.624019, -0.679554, 0.647814, -0.678812, -0.633111, 0.360631, -0.248961, -0.02584, 0.127286, 0.127286, 0.127286, 0.131216, 0.132375, 0.086266, 0.120903, 0.120903, 0.368885, 0.368885, 0.396587, 0.396587, 0.115334, 0.115334]"
Cc1cc(NCCc2cncn2C)c(C#N)c(C)n1,"[-0.406406, 0.372758, -0.346235, 0.287862, -0.337769, 0.041675, -0.1962, 0.094039, -0.115101, -0.554099, 0.083363, 0.0462, -0.237231, -0.219061, 0.359583, -0.555493, 0.345082, -0.41488, -0.556345, 0.133684, 0.133684, 0.133684, 0.149671, 0.322119, 0.074047, 0.074047, 0.109977, 0.109977, 0.130704, 0.136688, 0.128558, 0.128558, 0.128558, 0.138101, 0.138101, 0.138101]"
CC([NH3+])c1cnc(Cc2cccc(Br)c2)o1,"[-0.399231, 0.179876, -0.476976, 0.121845, -0.086885, -0.498009, 0.435207, -0.277162, 0.137729, -0.160734, -0.062767, -0.154377, 0.124199, -0.147212, -0.210127, -0.219232, 0.132702, 0.132702, 0.132702, 0.121805, 0.405942, 0.405942, 0.405942, 0.162109, 0.143894, 0.143894, 0.123063, 0.11622, 0.131627, 0.135314]"
CC1=CCC=CC1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,"[-0.382806, 0.104136, -0.179312, -0.101978, -0.104814, -0.155242, -0.13807, 0.568804, -0.631647, -0.422195, 0.239674, -0.188575, -0.176145, 0.098455, 0.041589, -0.248574, -0.142686, -0.263965, 0.54873, -0.689816, -0.094638, -0.216373, 0.122645, 0.115726, 0.120718, 0.102577, 0.09177, 0.09062, 0.101074, 0.108093, 0.111943, 0.359571, 0.12431, 0.123741, 0.145073, 0.105639, 0.095681, 0.126234, 0.131347, 0.120004, 0.116564, 0.122117]"
COc1ccccc1-c1cc(C(C)(C)O)c(=O)[nH]n1,"[-0.132755, -0.211782, 0.231108, -0.239479, -0.059244, -0.135024, -0.109595, -0.095585, 0.184797, -0.124278, -0.105436, 0.429606, -0.431052, -0.431052, -0.660768, 0.494241, -0.651766, -0.168906, -0.253571, 0.10836, 0.10836, 0.10836, 0.131564, 0.109996, 0.108681, 0.112855, 0.146652, 0.129051, 0.129051, 0.129051, 0.129051, 0.129051, 0.129051, 0.391418, 0.369987]"
CCC(C#N)S(=O)(=O)N(C)C(c1ccc(F)cc1)c1ncccn1,"[-0.321437, -0.084717, -0.193171, 0.354798, -0.469306, 1.137968, -0.599381, -0.585832, -0.273622, -0.21832, -0.000478, 0.021775, -0.10435, -0.223236, 0.300012, -0.170874, -0.229152, -0.092598, 0.373701, -0.454002, 0.167625, -0.190142, 0.146524, -0.370777, 0.120396, 0.107486, 0.11527, 0.097999, 0.103195, 0.209154, 0.098566, 0.114498, 0.122187, 0.087347, 0.121389, 0.147741, 0.151773, 0.110157, 0.108669, 0.149139, 0.114026]"
COCCS(=O)(=O)c1cnc(N2CC[NH2+]CC2)nc1,"[-0.132654, -0.295844, 0.10195, -0.366571, 1.15664, -0.665465, -0.666277, -0.265231, 0.185054, -0.448405, 0.487505, -0.128499, -0.06745, -0.034491, -0.203288, -0.035527, -0.06823, -0.448953, 0.185223, 0.108395, 0.089973, 0.090114, 0.065747, 0.065962, 0.175745, 0.176643, 0.124152, 0.11108, 0.105771, 0.127492, 0.114869, 0.390154, 0.377657, 0.126605, 0.119547, 0.103915, 0.11134, 0.125354]"
Cc1cccc(C(=O)NCC(=O)c2ccco2)c1Cl,"[-0.372462, 0.109357, -0.138674, -0.094119, -0.11034, -0.104705, 0.562755, -0.679784, -0.375101, -0.092859, 0.41698, -0.524404, 0.047255, -0.145862, -0.200796, 0.08268, -0.155794, 0.067294, -0.10658, 0.125044, 0.125044, 0.125044, 0.123417, 0.116795, 0.129619, 0.332418, 0.123839, 0.123839, 0.173761, 0.162415, 0.153927]"
N#Cc1cccnc1-n1cnc2cccc(C(=O)[O-])c12,"[-0.480021, 0.325919, -0.068944, -0.031322, -0.145506, 0.145405, -0.399909, 0.336491, -0.130422, 0.177302, -0.512061, 0.155054, -0.151302, -0.105428, -0.101557, -0.129193, 0.685725, -0.827926, -0.767142, 0.090274, 0.162658, 0.147905, 0.112525, 0.156596, 0.129005, 0.114038, 0.111837]"
NC(=O)c1csc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12,"[-0.673956, 0.635984, -0.729603, -0.058783, -0.172569, 0.127592, 0.175797, -0.455997, 0.22645, -0.092204, -0.076123, 0.06317, -0.155705, -0.194011, 0.155792, 0.16549, -0.262918, -0.278573, 0.232233, -0.279638, 0.493953, -0.577815, -0.167063, 0.375987, 0.375987, 0.18625, 0.138784, 0.116153, 0.116153, 0.115128, 0.143471, 0.159148, 0.085718, 0.085718]"
CC1(C#N)CCCOc2c(Br)cccc21,"[-0.388828, 0.140928, 0.325219, -0.525312, -0.179272, -0.154711, 0.069561, -0.276147, 0.172001, 0.014006, -0.120003, -0.12683, -0.087494, -0.126517, -0.052133, 0.135556, 0.135556, 0.135556, 0.10152, 0.10152, 0.092415, 0.092415, 0.074801, 0.074801, 0.132329, 0.11879, 0.12027]"
COc1cccc(C(C[NH3+])N(C)c2ccc(O)cc2)c1O,"[-0.126652, -0.220046, 0.132736, -0.225553, -0.104299, -0.162662, -0.070854, 0.055391, 0.002417, -0.427735, -0.187232, -0.231737, 0.143133, -0.182091, -0.228763, 0.304092, -0.589951, -0.228763, -0.182091, 0.158305, -0.480413, 0.105635, 0.105635, 0.105635, 0.131776, 0.108455, 0.10495, 0.084383, 0.105663, 0.105663, 0.383036, 0.383036, 0.383036, 0.109665, 0.109665, 0.109665, 0.119136, 0.135708, 0.465383, 0.135708, 0.119136, 0.441796]"
S=C(SCC(=O)c1ccc(OC)cc1)SCCOC,"[-0.317532, 0.046104, 0.028851, -0.29447, 0.500167, -0.553835, -0.094061, -0.057805, -0.243128, 0.292788, -0.221608, -0.133706, -0.217493, -0.06149, 0.003674, -0.189933, 0.070706, -0.312116, -0.131321, 0.167582, 0.163748, 0.133357, 0.141069, 0.107644, 0.108479, 0.117094, 0.140156, 0.112588, 0.121903, 0.143821, 0.067584, 0.075893, 0.090239, 0.088582, 0.106469]"
N#CCn1nnnc1Cc1ccc(Br)cc1,"[-0.46462, 0.342374, -0.104718, 0.07979, -0.157046, -0.104842, -0.368974, 0.297324, -0.262622, 0.094029, -0.131392, -0.13164, 0.111842, -0.146868, -0.13164, -0.131392, 0.186346, 0.186346, 0.153892, 0.153892, 0.129521, 0.135438, 0.135438, 0.129521]"
O=C(Nc1ccc(CCCC)cc1)[C@@H]1O[C@@H]1C(=O)N,"[-0.689654, 0.564766, -0.409237, 0.201862, -0.175123, -0.150815, 0.108928, -0.174929, -0.118666, -0.071325, -0.328639, -0.152064, -0.157366, -0.010947, -0.279899, -0.029442, 0.624688, -0.720986, -0.662247, 0.371158, 0.127361, 0.115709, 0.082004, 0.083357, 0.064165, 0.069094, 0.062121, 0.058797, 0.097172, 0.098347, 0.097992, 0.114008, 0.124504, 0.145414, 0.142223, 0.375223, 0.402446]"
s1nc(N2CCOCC2)c(CC(=O)OCC)n1,"[0.308309, -0.48965, 0.265316, -0.176286, -0.070035, 0.051724, -0.35984, 0.051724, -0.070035, 0.226139, -0.350603, 0.679288, -0.627719, -0.294314, 0.124137, -0.365618, -0.419805, 0.095103, 0.095103, 0.074788, 0.074788, 0.074788, 0.074788, 0.095103, 0.095103, 0.165972, 0.165972, 0.073224, 0.073224, 0.119771, 0.119771, 0.119771]"
OC(c1ccsc1)(C(F)(F)F)C(F)(F)F,"[-0.539683, -0.026537, -0.003488, -0.155416, -0.183123, 0.140427, -0.229735, 0.71783, -0.232726, -0.232726, -0.232726, 0.71783, -0.232726, -0.232726, -0.232726, 0.455836, 0.151232, 0.171515, 0.179669]"
C=CC[N@H+](C)C[C@]1(O)CCCN(Cc2cccc(OC)c2)C1=O,"[-0.30829, -0.067866, -0.059704, 0.055219, -0.22955, -0.128763, 0.238191, -0.581692, -0.244749, -0.145106, -0.033467, -0.108901, -0.067149, 0.097822, -0.185271, -0.056289, -0.251214, 0.272816, -0.251936, -0.127506, -0.279285, 0.429296, -0.655573, 0.143292, 0.143292, 0.121948, 0.124446, 0.124446, 0.339, 0.135275, 0.135275, 0.135275, 0.131597, 0.131597, 0.425791, 0.115293, 0.115293, 0.099401, 0.099401, 0.085926, 0.085926, 0.101037, 0.101037, 0.106089, 0.109011, 0.129538, 0.105397, 0.105397, 0.105397, 0.13359]"
Cc1c(C[NH3+])noc1-c1ccc(OCC2CCCO2)cc1,"[-0.338379, -0.046573, 0.13938, 0.005002, -0.430388, -0.339064, -0.079731, 0.136323, -0.013811, -0.090321, -0.224469, 0.278194, -0.253525, -0.012523, 0.175576, -0.1909, -0.149411, 0.077781, -0.385404, -0.224469, -0.090321, 0.126416, 0.126416, 0.126416, 0.136005, 0.136005, 0.401847, 0.401847, 0.401847, 0.119317, 0.136865, 0.083325, 0.083325, 0.055424, 0.093061, 0.093061, 0.084474, 0.084474, 0.055364, 0.055364, 0.136865, 0.119317]"
Cc1ccccc1C([NH3+])c1nnc(C(C)(C)C(=O)[O-])o1,"[-0.389654, 0.133235, -0.158643, -0.082963, -0.098123, -0.134256, -0.040471, 0.067389, -0.436048, 0.326608, -0.328761, -0.372951, 0.377602, 0.012853, -0.359105, -0.359105, 0.695177, -0.788477, -0.801929, -0.203477, 0.130538, 0.130538, 0.130538, 0.115935, 0.112747, 0.113511, 0.116152, 0.149607, 0.401519, 0.401519, 0.401519, 0.122829, 0.122829, 0.122829, 0.122829, 0.122829, 0.122829]"
Cn1c(-c2ccc(S(=O)(=O)[O-])o2)nc2ccccc12,"[-0.222045, 0.003652, 0.232914, 0.152667, -0.185392, -0.160157, -0.000815, 1.268898, -0.750012, -0.750012, -0.762546, -0.137978, -0.567647, 0.159233, -0.167965, -0.110857, -0.102758, -0.183699, 0.080623, 0.127368, 0.127368, 0.127368, 0.166276, 0.180325, 0.125635, 0.108904, 0.111486, 0.129164]"
S(c1ccccc1)C[C@@]1(c2ccccc2)NC(=O)NC1=O,"[-0.163284, 0.072348, -0.135662, -0.089887, -0.094847, -0.091203, -0.137121, -0.212763, 0.140256, 0.027288, -0.14274, -0.088672, -0.101079, -0.088742, -0.132399, -0.496429, 0.736104, -0.700635, -0.50333, 0.558448, -0.583309, 0.117407, 0.112328, 0.108402, 0.113048, 0.120013, 0.140438, 0.126539, 0.112284, 0.112416, 0.11047, 0.110379, 0.12586, 0.389204, 0.428868]"
FC(F)(F)C(O)(C(NC=O)C(=O)OC)CCCC,"[-0.238343, 0.689604, -0.246185, -0.234922, 0.138057, -0.564291, -0.090771, -0.371057, 0.467525, -0.649868, 0.597907, -0.566994, -0.237058, -0.131162, -0.210418, -0.122599, -0.067001, -0.328866, 0.442805, 0.153383, 0.346251, 0.099863, 0.112694, 0.12405, 0.115664, 0.101126, 0.098088, 0.074265, 0.071124, 0.06585, 0.066202, 0.098909, 0.09651, 0.099657]"
CC(C)(C)Sc1nc(Br)c2c(N)nccn12,"[-0.397039, 0.317419, -0.397039, -0.397039, -0.157874, 0.225607, -0.435224, 0.121937, -0.062396, -0.080717, 0.449752, -0.647884, -0.562932, 0.04152, -0.1375, 0.048273, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.366941, 0.366941, 0.110714, 0.137973]"
Cn1c(=O)c2nc(CCCCC(=O)[O-])n(C)c2n(C)c1=O,"[-0.194383, -0.192099, 0.502709, -0.639209, -0.109563, -0.507404, 0.327303, -0.215811, -0.106946, -0.098578, -0.281167, 0.751045, -0.88241, -0.830499, -0.030831, -0.231104, 0.203918, -0.103582, -0.220118, 0.595127, -0.650073, 0.120718, 0.120759, 0.129285, 0.115301, 0.114992, 0.073722, 0.073751, 0.070709, 0.069567, 0.109616, 0.109562, 0.133148, 0.133515, 0.138936, 0.133793, 0.133177, 0.133127]"
NC(=O)c1cn(Cc2ccccc2)c2nccc(C(F)(F)F)c12,"[-0.703624, 0.625559, -0.710218, -0.202486, -0.020632, -0.022657, -0.069887, 0.070984, -0.149403, -0.089868, -0.107494, -0.089868, -0.149403, 0.261731, -0.407374, 0.10754, -0.16341, -0.109986, 0.774742, -0.250144, -0.250144, -0.250144, -0.031587, 0.386574, 0.386574, 0.165046, 0.109867, 0.109867, 0.107741, 0.106601, 0.108351, 0.106601, 0.107741, 0.099067, 0.143743]"
CCN(c1nc(Cl)c(C(=O)OC)s1)C(C)COC,"[-0.358295, 0.025981, -0.119444, 0.308225, -0.51727, 0.310503, -0.068374, -0.301703, 0.619178, -0.63438, -0.25747, -0.121245, 0.035119, 0.14244, -0.392205, 0.004842, -0.291477, -0.130975, 0.117166, 0.117166, 0.117166, 0.093393, 0.093393, 0.110931, 0.110931, 0.110931, 0.069217, 0.1266, 0.1266, 0.1266, 0.070989, 0.070989, 0.094827, 0.094827, 0.094827]"
CC(C)C([NH2+]C1CC(c2ccc(F)cc2)C1)C(=O)N1CCOCC1,"[-0.372675, 0.086242, -0.372675, -0.030746, -0.234394, 0.161671, -0.237621, 0.009876, 0.048337, -0.120049, -0.23065, 0.287471, -0.171994, -0.23065, -0.120049, -0.237621, 0.470302, -0.631628, -0.146973, -0.068019, 0.050587, -0.35326, 0.050587, -0.068019, 0.118579, 0.118579, 0.118579, 0.079831, 0.118579, 0.118579, 0.118579, 0.129445, 0.337583, 0.337583, 0.099335, 0.111994, 0.111994, 0.07547, 0.119085, 0.141852, 0.141852, 0.119085, 0.111994, 0.111994, 0.103762, 0.103762, 0.076582, 0.076582, 0.076582, 0.076582, 0.103762, 0.103762]"
CCOc1ccc2c(c1)OC1(CCN(C(=O)OC(C)(C)C)C1)CC2O,"[-0.367297, 0.121196, -0.284356, 0.285434, -0.278558, -0.082044, -0.14592, 0.264626, -0.354476, -0.314431, 0.312492, -0.234198, 0.006458, -0.233677, 0.695555, -0.682836, -0.350506, 0.454421, -0.432399, -0.432399, -0.432399, -0.092451, -0.295651, 0.256476, -0.65173, 0.116724, 0.116724, 0.116724, 0.064614, 0.064614, 0.125185, 0.126602, 0.151749, 0.108428, 0.108428, 0.074605, 0.074605, 0.125714, 0.125714, 0.125714, 0.125714, 0.125714, 0.125714, 0.125714, 0.125714, 0.125714, 0.091128, 0.091128, 0.118654, 0.118654, 0.035572, 0.433106]"
CC#C[C@](O)(C(=O)O[C@H]1[C@@H]2CC[N@@H+](CC2)[C@H]1C)C1=CCCC1,"[-0.304426, 0.031164, -0.25188, 0.25917, -0.61814, 0.552877, -0.543284, -0.27264, 0.113581, -0.036304, -0.179171, -0.034902, -0.015559, -0.034902, -0.179171, 0.115208, -0.394992, -0.020069, -0.135614, -0.111029, -0.110494, -0.153935, 0.145917, 0.145917, 0.145917, 0.43324, 0.095861, 0.095521, 0.099098, 0.099098, 0.109343, 0.109343, 0.34437, 0.109343, 0.109343, 0.099098, 0.099098, 0.109564, 0.130548, 0.130548, 0.130548, 0.122516, 0.077281, 0.077281, 0.072432, 0.072432, 0.080425, 0.080425]"
CC([NH3+])c1nnc(-c2c(F)cccc2N(C)C)o1,"[-0.401662, 0.166026, -0.455928, 0.325502, -0.345111, -0.342694, 0.389992, -0.281748, 0.30097, -0.149843, -0.295937, -0.017752, -0.246671, 0.208192, -0.021212, -0.218602, -0.218602, -0.229101, 0.142156, 0.142156, 0.142156, 0.145428, 0.402196, 0.402196, 0.402196, 0.150916, 0.116392, 0.123443, 0.110824, 0.110824, 0.110824, 0.110824, 0.110824, 0.110824]"
CC1(C(=O)Nc2nc3ccccc3[nH]2)Sc2ccccc2NC1=O,"[-0.389701, -0.064938, 0.578564, -0.610833, -0.439972, 0.531879, -0.62133, 0.148981, -0.170869, -0.120787, -0.110077, -0.193626, 0.152393, -0.374079, -0.073859, -0.033156, -0.120731, -0.106065, -0.082806, -0.183381, 0.190364, -0.39667, 0.565197, -0.63117, 0.148717, 0.148717, 0.148717, 0.375191, 0.124487, 0.107911, 0.108539, 0.132535, 0.393919, 0.126589, 0.111996, 0.110707, 0.140801, 0.377846]"
O=C(OCC(CCc1ccccc1)(C)C)N[C@H]1C(=O)O[C@H]1C,"[-0.692805, 0.740491, -0.295164, 0.01452, 0.19629, -0.177915, -0.168328, 0.108341, -0.164159, -0.10029, -0.123559, -0.10029, -0.164159, -0.38472, -0.38472, -0.445703, -0.023088, 0.592269, -0.551637, -0.352082, 0.217275, -0.401997, 0.077236, 0.077236, 0.076797, 0.076797, 0.084594, 0.084594, 0.111788, 0.103779, 0.105336, 0.103779, 0.111788, 0.110862, 0.110862, 0.110862, 0.110862, 0.110862, 0.110862, 0.35368, 0.138602, 0.079873, 0.136792, 0.136792, 0.136792]"
Cl[C@H]1[C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]1CCC2,"[-0.191633, 0.054162, -0.008995, -0.230454, 1.116864, -0.678586, -0.678586, -0.120789, -0.08013, -0.084385, -0.060296, -0.084385, -0.08013, -0.008995, -0.145787, -0.125195, -0.145787, 0.103157, 0.088306, 0.142992, 0.124419, 0.124895, 0.11979, 0.124895, 0.124419, 0.088306, 0.089136, 0.089136, 0.07769, 0.07769, 0.089136, 0.089136]"
Cn1c(=O)c2c(nc3n2C(=O)CS3)n(C)c1=O,"[-0.205599, -0.173019, 0.498595, -0.612708, -0.133109, 0.297478, -0.493706, 0.284411, -0.131921, 0.615052, -0.52485, -0.32689, 0.0586, -0.111299, -0.206178, 0.595819, -0.640375, 0.126843, 0.126843, 0.126843, 0.216632, 0.216632, 0.131969, 0.131969, 0.131969]"
O=C1O[C@@H]2O[C@]3(C)OO[C@@]24[C@H]([C@](O)(C)CC[C@H]4[C@H]1C)CC3,"[-0.635697, 0.648564, -0.354175, 0.311481, -0.388175, 0.483884, -0.456225, -0.231679, -0.166471, 0.114004, -0.131747, 0.384481, -0.640547, -0.436591, -0.236729, -0.138718, -0.069163, -0.113235, -0.333618, -0.120153, -0.266377, 0.093147, 0.148386, 0.155264, 0.144525, 0.089584, 0.424567, 0.125073, 0.124593, 0.125678, 0.099926, 0.09087, 0.091109, 0.089861, 0.093579, 0.123717, 0.114337, 0.128642, 0.115947, 0.087476, 0.078888, 0.112619, 0.119097]"
CCOc1c(C)cc(C2(CC)COC(C)C[NH2+]2)cc1N,"[-0.367816, 0.114168, -0.305557, 0.05967, 0.083103, -0.358151, -0.237217, 0.02383, 0.175681, -0.161987, -0.316798, -0.021596, -0.338172, 0.229082, -0.414594, -0.077473, -0.229584, -0.282148, 0.213925, -0.691662, 0.117168, 0.117168, 0.117168, 0.059883, 0.059883, 0.120777, 0.120777, 0.120777, 0.121018, 0.096925, 0.096925, 0.106802, 0.106802, 0.106802, 0.092794, 0.092794, 0.058719, 0.128386, 0.128386, 0.128386, 0.124487, 0.124487, 0.354683, 0.354683, 0.149355, 0.348631, 0.348631]"
Cc1cc(C)n(CCn2ccnc2-c2c(Cl)nc3sccn23)n1,"[-0.390256, 0.261641, -0.362979, 0.192246, -0.38683, 0.11021, -0.067632, -0.056141, -0.008284, -0.110311, -0.026747, -0.541367, 0.238609, -0.064028, 0.195092, -0.048663, -0.544876, 0.236029, 0.099925, -0.220748, -0.027555, -0.012368, -0.50826, 0.126544, 0.126544, 0.126544, 0.158555, 0.131305, 0.131305, 0.131305, 0.111122, 0.111122, 0.106688, 0.106688, 0.157442, 0.129362, 0.210965, 0.177804]"
OCc1c(-c2ccco2)nc2cccc(Br)n12,"[-0.627147, 0.086861, 0.023591, 0.084581, 0.160557, -0.22258, -0.198902, 0.04094, -0.175896, -0.574946, 0.323532, -0.19929, -0.038827, -0.205665, 0.170252, -0.060078, -0.042397, 0.436542, 0.067306, 0.067306, 0.158629, 0.153908, 0.13315, 0.15305, 0.12973, 0.155794]"
COC(=O)c1n[nH]cc1I,"[-0.120442, -0.24376, 0.614787, -0.585982, -0.012628, -0.330265, -0.047322, -0.034464, -0.098037, -0.032737, 0.116732, 0.116732, 0.116732, 0.371404, 0.169249]"
Cc1csc(C(NS(=O)(=O)NC2CC2)C2CC2)n1,"[-0.390887, 0.287893, -0.301351, 0.06006, 0.162058, 0.121514, -0.587696, 1.318799, -0.633854, -0.633854, -0.564376, 0.158324, -0.265278, -0.265278, -0.058598, -0.227914, -0.227914, -0.45734, 0.130465, 0.130465, 0.130465, 0.184664, 0.097577, 0.361112, 0.374083, 0.08498, 0.121676, 0.121676, 0.121676, 0.121676, 0.083901, 0.110319, 0.110319, 0.110319, 0.110319]"
[O-][N+](=Cc1n(C)c2c(cc(OC)cc2)c1)C(C)(C)C,"[-0.570287, 0.308155, -0.144546, 0.119762, -0.018047, -0.223154, 0.090276, 0.047172, -0.272072, 0.235579, -0.268335, -0.125635, -0.230942, -0.164041, -0.315324, 0.304077, -0.42, -0.400191, -0.417552, 0.132895, 0.116026, 0.115701, 0.135372, 0.136475, 0.110456, 0.099504, 0.100254, 0.127465, 0.122192, 0.132323, 0.125501, 0.13355, 0.127745, 0.115183, 0.11617, 0.133841, 0.127119, 0.124766, 0.13257]"
CC(C)(C(=O)[O-])C1CCCN(C(=O)C2CC=CC2)C1,"[-0.366626, 0.068207, -0.366626, 0.685109, -0.835439, -0.827162, -0.028394, -0.160272, -0.146955, -0.033192, -0.163219, 0.500812, -0.663712, -0.085024, -0.130038, -0.133796, -0.133796, -0.130038, -0.052137, 0.108764, 0.108764, 0.108764, 0.108764, 0.108764, 0.108764, 0.058821, 0.079225, 0.079225, 0.084791, 0.084791, 0.081847, 0.081847, 0.087589, 0.083419, 0.083419, 0.111098, 0.111098, 0.083419, 0.083419, 0.077854, 0.077854]"
N#CC1=C(C2CC2)C[C@H](c2ccccc2)C(C#N)=C1N,"[-0.509533, 0.341377, -0.137486, 0.194203, -0.076987, -0.22189, -0.22189, -0.22205, 0.005139, 0.069818, -0.151372, -0.09411, -0.111622, -0.09411, -0.151372, -0.233909, 0.359906, -0.654628, 0.297912, -0.622751, 0.122574, 0.12059, 0.12059, 0.12059, 0.12059, 0.123226, 0.123226, 0.068808, 0.110456, 0.107563, 0.106257, 0.107563, 0.110456, 0.386435, 0.386435]"
O(c1cc(OC)cc(/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)c1)C,"[-0.246951, 0.297926, -0.386249, 0.300901, -0.247618, -0.1266, -0.323404, 0.151711, -0.136251, -0.147245, 0.132147, -0.388362, 0.308467, -0.430898, 0.566306, -0.475445, -0.471536, -0.398418, 0.084155, 0.156876, -0.617794, -0.31628, -0.126592, 0.143133, 0.105344, 0.105435, 0.112252, 0.132507, 0.124758, 0.117824, 0.060881, 0.065531, 0.140964, 0.133087, 0.14341, 0.140592, 0.140258, 0.137326, 0.097714, 0.066421, 0.422274, 0.127821, 0.105092, 0.106104, 0.112426]"
O=C(OCC)N(NC(=O)NC(C)C)c1ccccc1,"[-0.654336, 0.664984, -0.284791, 0.126443, -0.359236, -0.124057, -0.402649, 0.668776, -0.680321, -0.484719, 0.274533, -0.391549, -0.391549, 0.150009, -0.174941, -0.087603, -0.116836, -0.087603, -0.174941, 0.075249, 0.075249, 0.11939, 0.11939, 0.11939, 0.351829, 0.356822, 0.045706, 0.114874, 0.114874, 0.114874, 0.114874, 0.114874, 0.114874, 0.123029, 0.11205, 0.107958, 0.11205, 0.123029]"
Cc1cc(SCC(=O)[O-])n(Cc2ccc(F)cc2)n1,"[-0.386249, 0.271586, -0.361161, 0.072726, -0.05436, -0.288589, 0.75747, -0.823598, -0.82216, 0.137603, -0.092823, 0.054893, -0.109299, -0.227617, 0.293781, -0.171321, -0.228122, -0.104388, -0.483228, 0.136161, 0.127545, 0.128444, 0.163289, 0.137431, 0.136598, 0.112109, 0.107947, 0.110587, 0.147959, 0.149429, 0.107359]"
CC(C)(C)c1ncn2c1C(C)(C)Nc1ncccc1-2,"[-0.382219, 0.235059, -0.382219, -0.382219, 0.094025, -0.515543, 0.084756, -0.007113, -0.024327, 0.335085, -0.420706, -0.420706, -0.452691, 0.332071, -0.507655, 0.107246, -0.186024, -0.110296, 0.032281, 0.108621, 0.108621, 0.108621, 0.108621, 0.108621, 0.108621, 0.108621, 0.108621, 0.108621, 0.142549, 0.12618, 0.12618, 0.12618, 0.12618, 0.12618, 0.12618, 0.336155, 0.088387, 0.125528, 0.143908]"
CC(=O)NC1(NC(C)=O)CC[NH+](C)C(c2ccccc2)C1C,"[-0.498214, 0.66943, -0.662654, -0.4942, 0.392296, -0.4942, 0.66943, -0.498214, -0.662654, -0.265587, -0.034164, 0.000328, -0.240196, 0.03966, 0.033466, -0.140311, -0.088578, -0.097012, -0.088578, -0.140311, -0.080738, -0.350965, 0.157623, 0.157623, 0.157623, 0.330367, 0.330367, 0.157623, 0.157623, 0.157623, 0.127328, 0.127328, 0.129373, 0.129373, 0.320939, 0.144349, 0.144349, 0.144349, 0.108831, 0.12783, 0.109895, 0.110875, 0.109895, 0.12783, 0.104029, 0.11964, 0.11964, 0.11964]"
O=C1COC2(COCC[NH+](Cc3ccoc3)C2)CN1c1ccoc1,"[-0.61924, 0.508962, -0.078317, -0.303575, 0.232895, -0.058237, -0.289883, 0.02213, -0.088247, 0.008655, -0.06869, -0.019104, -0.258733, 0.025033, -0.140798, -0.022442, -0.141943, -0.126586, -0.137972, 0.115898, -0.28908, 0.025811, -0.128758, -0.097076, 0.115454, 0.115454, 0.108902, 0.108902, 0.092215, 0.092215, 0.12779, 0.12779, 0.296919, 0.144694, 0.144694, 0.171736, 0.132492, 0.152348, 0.151605, 0.151605, 0.122711, 0.122711, 0.159484, 0.139939, 0.149636]"
Cc1nc(Cn2cc(CCO)c(C(F)(F)F)n2)oc1C,"[-0.366884, 0.151419, -0.545148, 0.379091, -0.171823, 0.222797, -0.136863, 0.026171, -0.195207, 0.135626, -0.641454, -0.102876, 0.762392, -0.250097, -0.250097, -0.250097, -0.375184, -0.224173, 0.187912, -0.393425, 0.128866, 0.128866, 0.128866, 0.157766, 0.157766, 0.171244, 0.099553, 0.099553, 0.05211, 0.05211, 0.438804, 0.140805, 0.140805, 0.140805]"
Cn1nc(C(F)(F)F)c(Cl)c1-c1nn2c(C3CC3)nnc2s1,"[-0.277192, 0.24221, -0.27872, -0.106975, 0.768059, -0.245106, -0.245106, -0.245106, 0.027968, -0.02164, -0.010053, 0.124767, -0.211435, 0.062332, 0.274155, -0.089139, -0.204472, -0.204472, -0.350133, -0.373311, 0.195866, 0.099659, 0.151265, 0.151265, 0.151265, 0.122707, 0.122836, 0.122836, 0.122836, 0.122836]"
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C,"[-0.368547, 0.108854, -0.212443, 0.072065, -0.185343, -0.139675, 0.127571, -0.63644, 0.624803, -0.722867, -0.673896, 0.462749, -0.645349, -0.028873, -0.069012, -0.15443, 0.098439, -0.356114, 0.138292, 0.030387, -0.142675, -0.221039, -0.221039, 0.117419, 0.117419, 0.117419, 0.116759, 0.105966, 0.105966, 0.093135, 0.37691, 0.37691, 0.372487, 0.372487, 0.099857, 0.126603, 0.085346, 0.088317, 0.088317, 0.088317, 0.088317, 0.088317, 0.088317]"
COCC1(c2ncnn2Cc2ccc(F)cc2)CCC1,"[-0.134421, -0.260775, 0.020893, 0.056912, 0.250738, -0.529912, 0.162426, -0.402352, 0.116264, -0.089395, 0.048874, -0.102117, -0.227781, 0.295266, -0.172004, -0.227781, -0.102117, -0.184396, -0.133277, -0.184396, 0.091654, 0.091654, 0.091654, 0.056234, 0.056234, 0.140755, 0.116341, 0.116341, 0.112731, 0.148539, 0.148539, 0.112731, 0.089257, 0.089257, 0.079456, 0.079456, 0.089257, 0.089257]"
[NH3+]CC1CC(=O)N(c2cc(Br)cs2)C1,"[-0.437071, 0.01307, 0.001352, -0.322212, 0.564612, -0.616868, -0.147128, 0.136679, -0.290731, 0.114457, -0.115475, -0.268459, 0.067794, -0.050359, 0.408891, 0.384023, 0.398754, 0.101589, 0.109581, 0.089911, 0.153196, 0.149478, 0.161355, 0.188459, 0.096511, 0.108588]"
CC(C)OCc1nc2cc(C(=O)[O-])c(O)cc2s1,"[-0.408751, 0.296765, -0.408751, -0.356835, 0.00571, 0.201554, -0.445801, 0.155078, -0.122635, -0.207288, 0.694509, -0.743419, -0.790732, 0.345704, -0.567682, -0.272649, 0.025809, -0.012123, 0.119712, 0.119712, 0.119712, 0.033873, 0.119712, 0.119712, 0.119712, 0.088712, 0.088712, 0.129508, 0.39854, 0.153918]"
CCn1cnnc1CNC(=O)NC1CCCCC1C(C)(C)C,"[-0.356132, 0.013985, -0.021332, 0.097199, -0.393243, -0.40338, 0.256773, -0.03648, -0.47562, 0.684339, -0.691831, -0.507677, 0.154135, -0.184271, -0.120714, -0.124761, -0.147701, -0.077181, 0.240873, -0.388585, -0.388939, -0.380956, 0.115908, 0.115908, 0.115908, 0.102074, 0.102074, 0.170192, 0.111801, 0.111801, 0.348867, 0.328015, 0.041885, 0.079206, 0.079206, 0.069654, 0.069654, 0.066236, 0.066236, 0.073061, 0.073061, 0.050799, 0.106662, 0.106662, 0.106662, 0.106662, 0.106662, 0.106662, 0.106662, 0.106662, 0.106662]"
CC(C)(C)NC(=O)c1nccn1Cc1ccccc1,"[-0.416765, 0.405928, -0.416765, -0.416765, -0.437036, 0.510532, -0.697788, 0.114089, -0.364626, -0.049262, -0.093461, 0.04318, -0.067031, 0.066531, -0.141827, -0.092694, -0.102681, -0.092694, -0.141827, 0.114794, 0.114794, 0.114794, 0.114794, 0.114794, 0.114794, 0.114794, 0.114794, 0.114794, 0.340392, 0.128462, 0.139685, 0.100207, 0.100207, 0.112861, 0.107519, 0.10811, 0.107519, 0.112861]"
[O-]C(=O)C1CCC(/C(=C/CCC(C([O-])=O)C)C)CC1,"[-0.836792, 0.716441, -0.868819, -0.113716, -0.132112, -0.145263, -0.012336, 0.088362, -0.224373, -0.102605, -0.134375, -0.067735, 0.714349, -0.830122, -0.872259, -0.340757, -0.365118, -0.153121, -0.12904, 0.072118, 0.069202, 0.073412, 0.072937, 0.071689, 0.054892, 0.090789, 0.074434, 0.074223, 0.07222, 0.073979, 0.067434, 0.101005, 0.106844, 0.104952, 0.115683, 0.11714, 0.112598, 0.073068, 0.068832, 0.074421, 0.067516]"
Cc1cc(-c2cccnc2)c(C(N)=[NH2+])c2nc(-c3ccccc3F)nn12,"[-0.410673, 0.275116, -0.261035, 0.108158, 0.001282, -0.070022, -0.129657, 0.106625, -0.408703, 0.059187, -0.197821, 0.576934, -0.604552, -0.607596, 0.290135, -0.55677, 0.352726, -0.117036, -0.081537, -0.114144, -0.049373, -0.227179, 0.281755, -0.156911, -0.40345, 0.112016, 0.152053, 0.152053, 0.152053, 0.161889, 0.141115, 0.132516, 0.09676, 0.106567, 0.406415, 0.406415, 0.409112, 0.409112, 0.1186, 0.115144, 0.12099, 0.151729]"
Cn1c(=O)n(C2CCOC(C)(C)C2)c(=O)c2c3c(sc12)CCCC3,"[-0.211213, -0.083187, 0.60512, -0.645642, -0.269388, 0.171097, -0.227067, 0.089248, -0.391879, 0.398423, -0.432263, -0.432263, -0.284717, 0.534137, -0.56174, -0.240449, 0.055337, -0.027032, 0.021176, 0.11251, -0.146829, -0.114464, -0.122498, -0.150131, 0.127973, 0.127973, 0.127973, 0.067664, 0.095518, 0.095518, 0.057742, 0.057742, 0.12315, 0.12315, 0.12315, 0.12315, 0.12315, 0.12315, 0.102429, 0.102429, 0.090906, 0.090906, 0.07577, 0.07577, 0.073997, 0.073997, 0.085255, 0.085255]"
O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1c[nH]cn1,"[-0.650961, 0.482647, -0.276747, 0.092309, -0.238826, 0.776458, -0.257701, -0.257701, -0.257701, -0.120065, 0.102086, -0.512625, 1.242369, -0.667505, -0.667505, -0.083044, -0.012693, -0.21127, 0.16838, -0.434701, 0.384731, 0.157816, 0.173227, 0.353371, 0.178955, 0.389368, 0.147327]"
CC1(C)C2CCC(C2)C1(C)NC(=O)C[NH2+]Cc1ccco1,"[-0.382586, 0.132368, -0.382586, -0.025181, -0.159837, -0.151189, -0.056546, -0.209647, 0.249766, -0.412066, -0.438329, 0.572333, -0.627916, -0.160734, -0.15428, -0.089621, 0.173015, -0.233777, -0.20771, 0.029176, -0.174606, 0.112686, 0.112686, 0.112686, 0.112686, 0.112686, 0.112686, 0.062518, 0.072844, 0.072844, 0.074928, 0.074928, 0.06803, 0.086407, 0.086407, 0.118009, 0.118009, 0.118009, 0.319934, 0.160204, 0.160204, 0.352664, 0.352664, 0.14491, 0.14491, 0.164716, 0.150367, 0.130332]"
CCn1c(O)c(C(C)Nc2cccc(OC)c2)c(=O)c2ccccc12,"[-0.354, 0.010985, -0.146313, 0.411215, -0.482777, -0.309348, 0.223854, -0.3841, -0.461204, 0.272993, -0.270179, -0.054473, -0.310047, 0.28392, -0.260111, -0.124446, -0.367781, 0.395148, -0.63469, -0.121049, -0.085924, -0.115686, -0.0609, -0.198557, 0.174826, 0.117545, 0.124683, 0.114391, 0.105606, 0.112744, 0.447025, 0.05747, 0.114049, 0.112712, 0.10973, 0.277271, 0.117195, 0.108637, 0.123891, 0.110675, 0.101734, 0.100767, 0.146527, 0.104716, 0.110919, 0.114584, 0.135775]"
Cc1scc(C[NH3+])c1-c1cc(Br)cs1,"[-0.358549, 0.061548, 0.063448, -0.274462, 0.027936, 0.019409, -0.430184, -0.06563, 0.029461, -0.227604, 0.10138, -0.113156, -0.251586, 0.080666, 0.13607, 0.13607, 0.13607, 0.181662, 0.112158, 0.112158, 0.397245, 0.397245, 0.397245, 0.139234, 0.192165]"
CCCNc1nnc(-c2c(C3CC3)oc(C)c2C)s1,"[-0.323414, -0.095101, 0.024364, -0.336722, 0.329423, -0.451256, -0.304747, 0.172527, -0.193156, 0.183586, -0.079143, -0.221106, -0.218262, -0.20162, 0.196009, -0.394956, -0.024369, -0.334831, -0.02304, 0.102041, 0.101843, 0.104812, 0.079141, 0.080717, 0.067968, 0.067373, 0.356457, 0.109561, 0.118716, 0.11899, 0.116854, 0.11906, 0.140191, 0.132755, 0.126815, 0.121997, 0.111517, 0.119005]"
O=c1n([C@@H]2O[C@H](CO)[C@](O)(C)C2)cc(C)c(=O)[nH]1,"[-0.66997, 0.65891, -0.189866, 0.313518, -0.336445, 0.080817, 0.049493, -0.619716, 0.373386, -0.66286, -0.447292, -0.316931, 0.03396, -0.087786, -0.343542, 0.564701, -0.660995, -0.468921, 0.066396, 0.066671, 0.075318, 0.075318, 0.429984, 0.440252, 0.138191, 0.138191, 0.138191, 0.129609, 0.129609, 0.131022, 0.12346, 0.12346, 0.12346, 0.400406]"
O=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1,"[-0.779736, 0.711079, -0.458556, 0.129238, -0.084168, -0.144604, -0.159685, 0.079334, -0.16082, -0.09713, -0.1109, -0.146379, -0.013666, 0.121141, 0.046924, -0.14146, -0.094651, -0.107147, -0.094651, -0.14146, -0.478404, 0.364764, 0.085209, 0.085209, 0.089727, 0.089727, 0.112228, 0.104936, 0.108701, 0.126239, 0.066498, 0.106791, 0.106412, 0.1068, 0.106412, 0.106791, 0.359256]"
CN(c1ccc2nccnc2n1)C1CCN(c2ccccc2F)C1=O,"[-0.220287, -0.091706, 0.368839, -0.209949, -0.083427, 0.124322, -0.363364, 0.046261, 0.102362, -0.443355, 0.32732, -0.560407, -0.003074, -0.193246, -0.029712, -0.155316, 0.049905, -0.142418, -0.108793, -0.057562, -0.222814, 0.224063, -0.144463, 0.490949, -0.642449, 0.117696, 0.117696, 0.117696, 0.16765, 0.136959, 0.10707, 0.110925, 0.135801, 0.11205, 0.11205, 0.088674, 0.088674, 0.134978, 0.118598, 0.117055, 0.154748]"
C#COC(=O)NC(Cl)(C(F)(F)F)C(F)(F)F,"[-0.472366, 0.189988, -0.198071, 0.765115, -0.576509, -0.470262, -0.011614, -0.085107, 0.704813, -0.225049, -0.209751, -0.214159, 0.709608, -0.205998, -0.206499, -0.219192, 0.310118, 0.414937]"
COCC1CN(C(=O)N2CCCC2)Cc2ncn(CC3CC3)c21,"[-0.136632, -0.287798, 0.027339, -0.066995, -0.045447, -0.215064, 0.594739, -0.674868, -0.272727, -0.011565, -0.140468, -0.13279, -0.009541, -0.060457, 0.096051, -0.560196, 0.100114, -0.012865, -0.045811, -0.032458, -0.243383, -0.233846, 0.00799, 0.090048, 0.090325, 0.105448, 0.066585, 0.065008, 0.086091, 0.091322, 0.085366, 0.081697, 0.067113, 0.073396, 0.081327, 0.079387, 0.078497, 0.062517, 0.067912, 0.097691, 0.10185, 0.127874, 0.105925, 0.094743, 0.092967, 0.115595, 0.116338, 0.115593, 0.116062]"
ClCC[C@H]1C(=O)N[C@@]2([C@@H](O)c3ccccc3)C(=O)O[C@@]12C,"[-0.22474, -0.022616, -0.136064, -0.193203, 0.592023, -0.643075, -0.42281, -0.006784, 0.180459, -0.59059, 0.003807, -0.137651, -0.088802, -0.100558, -0.088802, -0.137651, 0.554644, -0.508304, -0.330031, 0.287745, -0.420105, 0.107358, 0.107358, 0.097165, 0.097165, 0.145538, 0.378771, 0.085972, 0.425355, 0.117449, 0.109145, 0.109878, 0.109145, 0.117449, 0.141787, 0.141787, 0.141787]"
S=C1N(CCC)C[NH+](Cc2ccccc2)CN1,"[-0.774958, 0.411337, -0.100782, -0.024278, -0.099903, -0.321047, 0.033945, -0.045847, -0.090849, 0.061309, -0.14499, -0.091494, -0.092193, -0.091141, -0.147089, 0.094384, -0.367941, 0.081219, 0.098477, 0.066564, 0.080689, 0.103635, 0.102676, 0.105607, 0.154492, 0.151756, 0.34561, 0.13959, 0.141354, 0.125946, 0.110752, 0.108371, 0.11092, 0.122632, 0.126473, 0.133112, 0.381662]"
s1c(C#CC(OC(=O)C)COC(=O)C)ccc1-c1sccc1,"[0.030599, 0.056141, -0.093679, -0.15325, 0.212019, -0.32392, 0.732234, -0.622684, -0.511887, 0.016131, -0.285108, 0.726013, -0.638148, -0.512987, -0.13318, -0.156812, 0.013733, -0.010884, 0.051973, -0.180373, -0.117071, -0.151969, 0.09991, 0.177641, 0.175623, 0.159324, 0.106607, 0.094201, 0.175968, 0.171347, 0.161595, 0.14581, 0.144016, 0.167202, 0.135201, 0.138664]"
CN(C)c1cnc(N(C)CC(=O)[O-])c2cc(F)cc(F)c12,"[-0.227229, -0.142117, -0.227229, 0.103178, -0.020302, -0.427476, 0.293312, -0.162788, -0.220308, -0.174606, 0.715917, -0.826707, -0.806217, 0.010819, -0.285591, 0.335082, -0.153988, -0.355701, 0.304167, -0.151883, -0.10418, 0.099547, 0.099547, 0.099547, 0.099547, 0.099547, 0.099547, 0.099914, 0.099648, 0.099648, 0.099648, 0.101708, 0.101708, 0.127134, 0.197155]"
C[NH2+]C1c2ccccc2CC1[NH+]1CCC([NH+](C)C)C1,"[-0.205224, -0.166411, 0.039975, -0.02634, -0.131054, -0.106127, -0.085231, -0.14846, 0.078158, -0.237683, 0.061816, -0.01996, -0.032749, -0.205729, 0.113245, 0.039421, -0.251997, -0.251997, -0.110932, 0.138649, 0.138649, 0.138649, 0.36738, 0.36738, 0.130393, 0.126225, 0.111948, 0.11075, 0.122345, 0.13164, 0.13164, 0.138323, 0.346368, 0.124136, 0.124136, 0.122657, 0.122657, 0.121412, 0.336016, 0.149348, 0.149348, 0.149348, 0.149348, 0.149348, 0.149348, 0.14992, 0.14992]"
Cn1nccc1-c1nc2c3ccccc3ncn2n1,"[-0.25283, 0.227245, -0.407457, 0.003939, -0.24365, 0.029705, 0.308545, -0.475015, 0.273649, -0.058729, -0.101321, -0.08699, -0.067773, -0.159442, 0.209989, -0.439382, 0.187216, 0.110866, -0.404844, 0.12901, 0.12901, 0.12901, 0.136698, 0.158263, 0.128338, 0.122413, 0.121631, 0.132535, 0.159372]"
CC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1,"[-0.481137, 0.578273, -0.558706, -0.04926, -0.357333, -0.116424, 0.341534, -0.477239, 0.249377, -0.160455, -0.051488, -0.094917, -0.073861, -0.132988, 0.542181, -0.605062, -0.227878, 0.303157, -0.190918, -0.07773, 0.128607, -0.377629, 0.056719, -0.439778, 0.163829, 0.163829, 0.163829, 0.108566, 0.127592, 0.127592, 0.127592, 0.132178, 0.125124, 0.123834, 0.120562, 0.154797, 0.136664, 0.128323, 0.128323, 0.128323, 0.112]"
C=CCC[C@@](C)(O)[C@H](C=C)S(=O)(=O)c1ccc(C)cc1,"[-0.375349, -0.021599, -0.12035, -0.227115, 0.397799, -0.434388, -0.621408, -0.249288, -0.044996, -0.281717, 1.111098, -0.672548, -0.672548, -0.135033, -0.074028, -0.152471, 0.196147, -0.387276, -0.152471, -0.074028, 0.137201, 0.137201, 0.0921, 0.084316, 0.084316, 0.09446, 0.09446, 0.128265, 0.128265, 0.128265, 0.4265, 0.148543, 0.114441, 0.145002, 0.145002, 0.129514, 0.129857, 0.128163, 0.128163, 0.128163, 0.129857, 0.129514]"
CCN(CC)c1nc(-c2cccc(OC)c2OC)no1,"[-0.359534, 0.035565, -0.160875, 0.035565, -0.359534, 0.501408, -0.637596, 0.362732, -0.072745, -0.143182, -0.077259, -0.211939, 0.161907, -0.201433, -0.131703, 0.119924, -0.255715, -0.124274, -0.389812, -0.125154, 0.116379, 0.116379, 0.116379, 0.087021, 0.087021, 0.087021, 0.087021, 0.116379, 0.116379, 0.116379, 0.122067, 0.115286, 0.132414, 0.108436, 0.108436, 0.108436, 0.097405, 0.097405, 0.097405]"
CCC1CCCN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C1,"[-0.32363, -0.10315, 0.00541, -0.157907, -0.150287, -0.043522, -0.159925, 0.516704, -0.671011, -0.233874, -0.144933, -0.012729, -0.166643, 0.201633, -0.180804, -0.18533, 0.161209, -0.139578, 0.192804, -0.133979, -0.291459, 0.537703, -0.61902, -0.066365, 0.09911, 0.09911, 0.09911, 0.068487, 0.068487, 0.058624, 0.077129, 0.077129, 0.084869, 0.084869, 0.095499, 0.095499, 0.148511, 0.102327, 0.102327, 0.088913, 0.088913, 0.136221, 0.162007, 0.161276, 0.085132, 0.085132]"
C=CCCC(=O)NCc1ccc([C@H](O)c2cccs2)s1,"[-0.371624, -0.02672, -0.106372, -0.269844, 0.613591, -0.719522, -0.418584, 0.001263, 0.007246, -0.168792, -0.159483, -0.049897, 0.220729, -0.61184, -0.043031, -0.173361, -0.118955, -0.198366, 0.058444, 0.018902, 0.138237, 0.138237, 0.093266, 0.084787, 0.084787, 0.126794, 0.126794, 0.337935, 0.092251, 0.092251, 0.13594, 0.131321, 0.070341, 0.438408, 0.134419, 0.128448, 0.162004]"
BrC1=NC2C(=C1)NCC2C1CCOCC1,"[-0.123262, 0.315616, -0.634437, 0.077897, 0.269451, -0.431895, -0.309536, -0.012656, -0.055412, 0.014166, -0.209921, 0.073133, -0.368665, 0.073133, -0.209921, 0.096857, 0.166991, 0.364012, 0.079607, 0.079607, 0.079879, 0.059586, 0.090743, 0.090743, 0.0607, 0.0607, 0.0607, 0.0607, 0.090743, 0.090743]"
CCn1ncnc1C1CC(=O)NCc2nc3ccccn3c21,"[-0.34824, -0.001216, 0.116499, -0.411421, 0.167856, -0.510967, 0.253708, -0.056533, -0.278107, 0.606324, -0.748096, -0.383579, -0.011625, 0.134412, -0.604422, 0.305188, -0.196187, -0.067265, -0.150495, 0.00724, -0.005886, -0.012617, 0.116082, 0.116082, 0.116082, 0.106118, 0.106118, 0.14724, 0.12925, 0.135926, 0.135926, 0.355622, 0.106326, 0.106326, 0.149993, 0.12497, 0.135476, 0.107899]"
Cc1sc2ccn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1,"[-0.362224, 0.086542, 0.028162, 0.059714, -0.240799, 0.01971, -0.00965, -0.231971, 0.465164, -0.644895, -0.142866, -0.140107, 0.595792, -0.686362, -0.42643, 0.182364, -0.388003, 0.042986, -0.146486, -0.09423, -0.10924, -0.09423, -0.146486, 0.13724, 0.13724, 0.13724, 0.150438, 0.140328, 0.125838, 0.125838, 0.125838, 0.336394, 0.063808, 0.119035, 0.119035, 0.119035, 0.113207, 0.106518, 0.106794, 0.106518, 0.113207]"
O=C(CC(F)(F)F)Nc1cccc2c1NCCC2,"[-0.691502, 0.649868, -0.512024, 0.840418, -0.267683, -0.267683, -0.267683, -0.40807, 0.138201, -0.199929, -0.10878, -0.161107, 0.024474, 0.094498, -0.449369, 0.020744, -0.1543, -0.151206, 0.205516, 0.205516, 0.33872, 0.139913, 0.106664, 0.109198, 0.302554, 0.067794, 0.067794, 0.078618, 0.078618, 0.085115, 0.085115]"
Cc1ccc(-c2nnn(C(C)c3nc(N)nc(N(C)C)n3)n2)cc1,"[-0.380265, 0.171765, -0.158136, -0.10405, -0.002022, 0.283891, -0.33157, -0.133787, 0.255019, 0.04009, -0.369393, 0.429947, -0.660509, 0.66187, -0.675799, -0.66076, 0.51635, -0.039378, -0.223501, -0.223501, -0.550693, -0.377427, -0.10405, -0.158136, 0.122901, 0.122901, 0.122901, 0.120417, 0.109739, 0.123401, 0.129367, 0.129367, 0.129367, 0.395422, 0.395422, 0.110447, 0.110447, 0.110447, 0.110447, 0.110447, 0.110447, 0.109739, 0.120417]"
S(CCC(NC(=O)c1cc(-c2n[nH]c(C)n2)ccc1)C)C,"[-0.178155, -0.128402, -0.180486, 0.223282, -0.415515, 0.56129, -0.694202, -0.035071, -0.141195, 0.021251, 0.302517, -0.393108, -0.15861, 0.432266, -0.431475, -0.597402, -0.108758, -0.082609, -0.117604, -0.390748, -0.342368, 0.101025, 0.098767, 0.089574, 0.089913, 0.05471, 0.348751, 0.11533, 0.378742, 0.153158, 0.152581, 0.150734, 0.105836, 0.118731, 0.122232, 0.11887, 0.121726, 0.118035, 0.13412, 0.15086, 0.131406]"
CCc1cc2cc(N)c(Br)cc2n1C,"[-0.31773, -0.132926, 0.158487, -0.384697, 0.03142, -0.269387, 0.226253, -0.725388, -0.006658, -0.13938, -0.228013, 0.083057, -0.021676, -0.216951, 0.103402, 0.103402, 0.103402, 0.093061, 0.093061, 0.145718, 0.137663, 0.338616, 0.338616, 0.134638, 0.117337, 0.117337, 0.117337]"
Fc1ccc(-c2c(=O)on(COCCOC)c2-c2ccncc2)cc1,"[-0.172159, 0.303597, -0.22833, -0.101868, 0.078157, -0.21549, 0.556655, -0.615219, -0.223117, 0.039757, 0.090496, -0.326046, 0.023831, 0.02905, -0.322197, -0.124889, 0.111041, 0.084589, -0.157537, 0.115592, -0.407269, 0.113617, -0.159839, -0.099171, -0.229311, 0.15282, 0.119904, 0.105432, 0.121342, 0.084569, 0.08068, 0.075606, 0.062519, 0.086553, 0.105041, 0.091362, 0.141349, 0.105003, 0.108991, 0.125336, 0.116073, 0.153481]"
COc1cccc(N2C(=O)c3cccnc3C2O)c1,"[-0.128559, -0.247966, 0.281439, -0.264341, -0.045896, -0.240148, 0.241686, -0.244465, 0.517012, -0.572683, -0.128597, -0.013952, -0.136982, 0.11835, -0.409483, 0.16399, 0.277111, -0.592089, -0.322994, 0.105866, 0.105866, 0.105866, 0.128622, 0.114335, 0.121158, 0.13212, 0.139216, 0.109269, 0.096684, 0.454307, 0.13526]"
CCOC(=O)C1(C(C)(C)C)Nc2c(O)cccc2OC1=O,"[-0.361439, 0.125105, -0.268354, 0.589618, -0.549895, -0.061538, 0.233354, -0.392284, -0.385783, -0.397272, -0.389891, 0.004715, 0.258007, -0.517878, -0.264322, -0.080248, -0.23927, 0.175296, -0.246568, 0.58768, -0.554023, 0.118194, 0.119573, 0.121541, 0.076214, 0.072907, 0.109077, 0.129391, 0.116755, 0.113833, 0.116162, 0.126718, 0.124118, 0.11622, 0.115855, 0.300857, 0.46388, 0.142601, 0.109534, 0.141559]"
c1ccc(N(Cc2cccnc2)c2nc3cnccc3s2)cc1,"[-0.10113, -0.077731, -0.1727, 0.168699, -0.136994, -0.068831, 0.032145, -0.070312, -0.130337, 0.10508, -0.426185, 0.059751, 0.298785, -0.520685, 0.159324, 0.030518, -0.432465, 0.080107, -0.172966, 0.017805, -0.010081, -0.1727, -0.077731, 0.107869, 0.112281, 0.131706, 0.114633, 0.114633, 0.125649, 0.127568, 0.092728, 0.098606, 0.106491, 0.093461, 0.149026, 0.131706, 0.112281]"
COc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1,"[-0.129783, -0.247566, 0.268408, -0.230456, -0.111037, 0.023744, 0.021801, -0.21645, 0.289028, -0.195508, 0.342239, -0.509669, -0.044953, 0.765881, -0.24319, -0.24319, -0.24319, -0.3199, 0.156535, -0.24713, -0.111037, -0.230456, 0.10708, 0.10708, 0.10708, 0.132553, 0.12157, 0.099942, 0.099942, 0.14217, 0.14217, 0.14217, 0.12157, 0.132553]"
O=C1OCCC1(C(=O)/C=C/c1ccc(O)cc1)CC[NH+]1CCOCC1,"[-0.597498, 0.596562, -0.28941, 0.069946, -0.206067, -0.079172, 0.45774, -0.509505, -0.298265, -0.007582, 0.035, -0.087012, -0.227346, 0.357766, -0.557009, -0.252966, -0.091705, -0.185261, -0.041203, -0.003521, -0.090462, 0.034397, -0.336688, 0.032334, -0.093902, 0.091924, 0.095688, 0.130859, 0.120618, 0.123961, 0.110004, 0.119609, 0.138755, 0.481382, 0.149898, 0.122366, 0.099055, 0.128012, 0.106793, 0.113435, 0.334682, 0.136771, 0.1317, 0.102839, 0.075841, 0.079543, 0.102734, 0.134371, 0.139988]"
COc1cccc(OC)c1C1=NC(C(C)=O)C(=O)O1,"[-0.128127, -0.211134, 0.275284, -0.278134, -0.013579, -0.278134, 0.275284, -0.211134, -0.128127, -0.279916, 0.470455, -0.496478, -0.109736, 0.595286, -0.486848, -0.523879, 0.624681, -0.526736, -0.313754, 0.109184, 0.109184, 0.109184, 0.135399, 0.121484, 0.135399, 0.109184, 0.109184, 0.109184, 0.195588, 0.16725, 0.16725, 0.16725]"
Fc1ccc(-n2nnc([CH]N([O])Cc3ccccc3)c2)cc1,"[-0.164813, 0.297219, -0.212832, -0.133687, 0.113049, 0.152728, -0.164595, -0.278091, 0.119741, -0.123502, 0.396913, -0.644944, -0.131698, 0.092756, -0.152366, -0.093395, -0.102315, -0.093395, -0.152366, -0.128165, -0.133687, -0.212832, 0.160323, 0.141796, 0.163032, 0.111466, 0.111466, 0.118849, 0.108132, 0.109202, 0.108132, 0.118849, 0.196907, 0.141796, 0.160323]"
[NH3+]C1CC(=O)NC1c1ccccc1Br,"[-0.46172, 0.162956, -0.34215, 0.631652, -0.711809, -0.435545, 0.07976, 0.002888, -0.122551, -0.092049, -0.077516, -0.142664, 0.05896, -0.103959, 0.394441, 0.394441, 0.394441, 0.090491, 0.159602, 0.159602, 0.362976, 0.099583, 0.134048, 0.114918, 0.122576, 0.126629]"
FC(F)(F)c1[nH]nc2c1CC1C[NH+](CC3CC3)CC21,"[-0.250212, 0.76942, -0.250212, -0.250212, -0.110106, -0.094547, -0.35565, 0.130678, -0.045706, -0.168391, -0.00266, -0.065349, -0.00806, -0.063471, -0.034455, -0.239938, -0.239938, -0.06152, -0.067337, 0.364321, 0.108638, 0.108638, 0.084406, 0.119017, 0.119017, 0.341497, 0.116112, 0.116112, 0.101652, 0.117527, 0.117527, 0.117527, 0.117527, 0.125696, 0.125696, 0.106757]"
COc1nc(=Cc2ccccc2)c(=O)[nH]c1=Cc1ccccc1,"[-0.129658, -0.175931, 0.362981, -0.4335, 0.073189, -0.155116, 0.105443, -0.136734, -0.100171, -0.104564, -0.100171, -0.136734, 0.52205, -0.686576, -0.376151, 0.097738, -0.198016, 0.107134, -0.142646, -0.101883, -0.104564, -0.101883, -0.142646, 0.109285, 0.109285, 0.109285, 0.115967, 0.11089, 0.106676, 0.106092, 0.106676, 0.11089, 0.388604, 0.145914, 0.1097, 0.106676, 0.106092, 0.106676, 0.1097]"
Cc1cc2c(s1)c1cnn(CC#N)c(=O)c1n2C,"[-0.36985, 0.137216, -0.286173, 0.122923, -0.123157, 0.007221, -0.030715, 0.039053, -0.30881, 0.051536, -0.113869, 0.354589, -0.502709, 0.416478, -0.645324, -0.042638, 0.067859, -0.229849, 0.133013, 0.142841, 0.13332, 0.167987, 0.132812, 0.169173, 0.189002, 0.121826, 0.123896, 0.142349]"
O=C1c2c(cccc2)C(=O)C(C)=C1NCCCC[NH3+],"[-0.483898, 0.396478, -0.062596, -0.036407, -0.094607, -0.063183, -0.08509, -0.080908, 0.38477, -0.597341, -0.119469, -0.334575, 0.103371, -0.261878, 0.014644, -0.161231, -0.162261, 0.050133, -0.458513, 0.113947, 0.121249, 0.121003, 0.119536, 0.113746, 0.114398, 0.118036, 0.320199, 0.086826, 0.083924, 0.089839, 0.082188, 0.089195, 0.089143, 0.091443, 0.092614, 0.399406, 0.40309, 0.402781]"
Cn1cc(C(=O)[O-])c(=O)c2sc(Br)cc12,"[-0.245133, 0.072045, 0.017784, -0.255287, 0.733996, -0.8188, -0.822981, 0.418062, -0.680714, -0.18804, 0.097001, 0.036439, -0.02571, -0.245498, 0.167583, 0.136418, 0.136418, 0.136418, 0.152978, 0.177019]"
CCOC(=O)c1c(-c2ccc3c(c2)OCCO3)coc1N,"[-0.359554, 0.120096, -0.264332, 0.613378, -0.682063, -0.379923, -0.00057, 0.074484, -0.132312, -0.195275, 0.142341, 0.143603, -0.246494, -0.275331, 0.013808, 0.021631, -0.277215, -0.080991, -0.208302, 0.481493, -0.647054, 0.114672, 0.114672, 0.114672, 0.063601, 0.063601, 0.110084, 0.133318, 0.13437, 0.093997, 0.093997, 0.093997, 0.093997, 0.139573, 0.387016, 0.387016]"
Nc1cccnc1Sc1ccccc1Br,"[-0.688047, 0.221709, -0.164159, -0.143125, 0.048697, -0.38929, 0.102459, -0.116846, 0.022469, -0.109919, -0.091927, -0.061351, -0.139218, 0.07651, -0.124092, 0.353706, 0.353706, 0.140085, 0.120069, 0.085505, 0.125662, 0.11957, 0.121072, 0.136753]"
N#CC(C#N)(OC(=O)c1ccccc1)c1ccccc1,"[-0.377706, 0.248895, 0.24491, 0.248895, -0.377706, -0.295108, 0.597974, -0.528945, -0.08314, -0.076121, -0.095134, -0.057445, -0.095134, -0.076121, -0.001734, -0.121188, -0.078988, -0.082034, -0.078988, -0.121188, 0.12102, 0.119846, 0.119434, 0.119846, 0.12102, 0.128473, 0.117254, 0.113385, 0.117254, 0.128473]"
CCC(CC)(CCO)CNC(=O)C1CCCc2n[nH]cc21,"[-0.320796, -0.130012, 0.102818, -0.130012, -0.320796, -0.233023, 0.137404, -0.654208, -0.040055, -0.397528, 0.572899, -0.715644, -0.11181, -0.137811, -0.112735, -0.174015, 0.157782, -0.473649, -0.077029, -0.067172, -0.082823, 0.103581, 0.103581, 0.103581, 0.070805, 0.070805, 0.070805, 0.070805, 0.103581, 0.103581, 0.103581, 0.087916, 0.087916, 0.051382, 0.051382, 0.430883, 0.077017, 0.077017, 0.333662, 0.086669, 0.088649, 0.088649, 0.07852, 0.07852, 0.09331, 0.09331, 0.358307, 0.140401]"
O=C1C=C2[C@@]([C@@H]3OC3)([C@@H]3[C@H]([C@H]4[C@@](C)(C(=O)CC4)CC3)CC2)CC1,"[-0.647479, 0.552385, -0.336124, 0.175791, 0.016615, 0.090319, -0.31226, -0.076432, -0.043808, -0.033392, -0.043199, 0.034228, -0.367641, 0.511861, -0.58098, -0.278077, -0.154527, -0.166708, -0.157798, -0.146777, -0.181522, -0.153144, -0.266442, 0.140059, 0.077475, 0.116801, 0.116801, 0.063402, 0.057593, 0.06744, 0.123048, 0.123048, 0.123048, 0.131293, 0.131293, 0.084898, 0.084898, 0.081799, 0.081799, 0.080748, 0.080748, 0.081613, 0.081613, 0.108331, 0.108331, 0.09014, 0.09014, 0.119377, 0.119377]"
CC(C)c1nncn1-c1ccc(C(=O)[O-])c(Cl)c1,"[-0.354992, 0.053106, -0.354992, 0.284854, -0.395832, -0.372399, 0.117548, -0.081552, 0.184421, -0.172894, -0.075005, -0.109031, 0.707962, -0.807332, -0.807744, 0.146362, -0.107294, -0.227231, 0.115114, 0.115114, 0.115114, 0.07783, 0.115114, 0.115114, 0.115114, 0.173107, 0.149297, 0.136595, 0.144529]"
O(c1ccc(C=NNC(=NCC)N)cc1)Cc1[n+](C)cccc1,"[-0.250654, 0.26553, -0.211174, -0.10138, 0.024001, -0.001465, -0.177326, -0.308548, 0.546311, -0.657728, 0.104331, -0.352425, -0.7699, -0.110191, -0.237894, -0.028102, 0.181005, 0.140475, -0.268276, 0.038305, -0.122992, 0.020879, -0.167065, 0.13784, 0.102544, 0.104943, 0.33005, 0.046861, 0.046941, 0.099223, 0.106538, 0.104137, 0.356346, 0.383107, 0.118885, 0.142399, 0.122649, 0.122856, 0.155021, 0.155889, 0.14535, 0.178401, 0.163918, 0.145257, 0.175126]"
CCN(C(=O)C=C1CN(C(=O)OC(C)(C)C)C1)[C@@H](C)c1cccnc1,"[-0.361022, 0.02317, -0.193877, 0.548348, -0.670011, -0.324317, 0.144004, -0.071583, -0.2813, 0.712148, -0.665193, -0.355381, 0.455678, -0.432019, -0.432019, -0.432019, -0.071583, 0.131574, -0.392788, 0.007474, -0.074432, -0.136141, 0.100256, -0.426863, 0.064879, 0.113623, 0.113623, 0.113623, 0.081821, 0.081821, 0.154162, 0.110936, 0.110936, 0.126596, 0.126596, 0.126596, 0.126596, 0.126596, 0.126596, 0.126596, 0.126596, 0.126596, 0.110936, 0.110936, 0.074472, 0.124543, 0.124543, 0.124543, 0.123379, 0.130735, 0.093156, 0.095863]"
s1c2c(nc3ccc(=[N+](C)C)cc1-3)ccc(N(C)C)c2,"[0.105713, 0.032727, 0.183847, -0.367375, 0.186123, -0.109125, -0.177014, 0.227634, 0.039535, -0.240421, -0.23578, -0.264581, 0.029046, -0.108868, -0.183133, 0.220853, 0.066544, -0.249477, -0.244486, -0.267583, 0.134133, 0.134146, 0.118634, 0.120844, 0.138114, 0.136769, 0.118806, 0.121451, 0.152849, 0.133666, 0.139918, 0.120212, 0.119329, 0.138194, 0.120666, 0.137383, 0.11855, 0.152153]"
C=CC[C@@]1([C@@H](C)OCCC)CO[C@H](C(C)C)OC1,"[-0.360449, -0.004038, -0.179735, 0.013699, 0.189854, -0.407876, -0.317042, 0.068069, -0.106987, -0.323535, 0.017556, -0.363766, 0.33409, 0.023264, -0.35386, -0.35386, -0.363766, 0.017556, 0.133856, 0.133856, 0.084717, 0.090005, 0.090005, 0.029004, 0.117141, 0.117141, 0.117141, 0.048598, 0.048598, 0.073074, 0.073074, 0.09892, 0.09892, 0.09892, 0.074216, 0.074216, 0.02502, 0.067843, 0.104689, 0.104689, 0.104689, 0.104689, 0.104689, 0.104689, 0.074216, 0.074216]"
COc1ccc(-c2cnc(OC)c(C#N)n2)cc1OC,"[-0.137353, -0.186528, 0.153494, -0.214991, -0.119983, 0.014949, 0.164281, 0.070873, -0.379034, 0.357048, -0.197114, -0.134687, 0.048105, 0.306154, -0.462672, -0.320184, -0.246494, 0.158753, -0.238285, -0.126487, 0.10298, 0.10298, 0.10298, 0.136756, 0.105214, 0.142959, 0.116361, 0.116361, 0.116361, 0.138265, 0.10298, 0.10298, 0.10298]"
CSc1c(F)cccc1C(=O)N1CC[NH2+]CC1,"[-0.346467, -0.054248, -0.101719, 0.266959, -0.145592, -0.217986, -0.051465, -0.131982, -0.051122, 0.484591, -0.664149, -0.152275, -0.049155, -0.028092, -0.202469, -0.028092, -0.049155, 0.146314, 0.146314, 0.146314, 0.157651, 0.124908, 0.135058, 0.101351, 0.101351, 0.122346, 0.122346, 0.385537, 0.385537, 0.122346, 0.122346, 0.101351, 0.101351]"
C[NH+]1CCOC(O)(c2ccc(Br)cc2)C1,"[-0.244353, 0.061233, -0.083811, 0.053551, -0.36342, 0.467544, -0.634119, -0.038525, -0.094409, -0.139954, 0.113651, -0.148595, -0.139954, -0.094409, -0.169775, 0.147293, 0.147293, 0.147293, 0.345662, 0.123911, 0.123911, 0.085942, 0.085942, 0.453053, 0.119815, 0.134125, 0.134125, 0.119815, 0.143585, 0.143585]"
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N,"[-0.360779, 0.111168, -0.213618, 0.269889, -0.315483, 0.261367, -0.363208, 0.571884, -0.542369, -0.070826, -0.115209, -0.086712, -0.079685, -0.090608, -0.105317, 0.163803, -0.225767, 0.116065, -0.366035, -0.257405, 0.027746, 0.322248, 0.022898, 0.120086, 0.120086, 0.120086, 0.090226, 0.090226, 0.157519, 0.318168, 0.126056, 0.117653, 0.115519, 0.117653, 0.126056, 0.075268, 0.075268, 0.120086, 0.120086, 0.120086, 0.195823]"
FC(F)(F)c1cc(C/C=N/NCC#CCC#C)ccc1,"[-0.258944, 0.765846, -0.258944, -0.258944, -0.131751, -0.154372, 0.125312, -0.210177, 0.073008, -0.286838, -0.291988, 0.045777, -0.157123, -0.110266, -0.053622, 0.017568, -0.422894, -0.129108, -0.079073, -0.100285, 0.128718, 0.104869, 0.104869, 0.099768, 0.298713, 0.101659, 0.101659, 0.148091, 0.148091, 0.284102, 0.113874, 0.119572, 0.122835]"
Cc1sc(NC(=O)C2CCCO2)c(C(=O)[O-])c1-c1ccccc1,"[-0.35363, 0.06177, -0.050505, 0.115751, -0.398416, 0.558457, -0.662244, 0.070287, -0.165424, -0.152773, 0.071006, -0.341749, -0.178609, 0.712002, -0.762079, -0.817576, -0.042046, 0.083929, -0.143397, -0.098335, -0.102586, -0.098335, -0.143397, 0.127522, 0.127522, 0.127522, 0.370101, 0.06972, 0.089138, 0.089138, 0.084711, 0.084711, 0.059299, 0.059299, 0.113332, 0.108629, 0.105294, 0.108629, 0.113332]"
C[NH2+]C1CCN(C(C)c2sc(C)nc2C)C1=O,"[-0.204791, -0.151265, 0.029226, -0.195974, -0.017716, -0.174201, 0.177517, -0.389361, -0.14253, 0.011328, 0.289282, -0.403563, -0.505831, 0.245812, -0.387902, 0.479885, -0.61806, 0.139078, 0.139078, 0.139078, 0.356888, 0.356888, 0.134687, 0.117181, 0.117181, 0.080939, 0.080939, 0.084567, 0.123226, 0.123226, 0.123226, 0.148555, 0.148555, 0.148555, 0.1321, 0.1321, 0.1321]"
S1C(CSC[C@@H]([NH3+])C([O-])=O)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.122857, -0.008537, -0.172249, -0.111039, -0.202648, 0.063177, -0.445964, 0.672511, -0.790207, -0.773726, -0.040363, 0.678252, -0.783072, -0.728807, -0.221995, 0.548926, -0.50618, -0.248601, 0.317928, -0.652798, -0.419198, 0.083307, 0.146881, 0.138601, 0.125727, 0.156617, 0.068098, 0.391909, 0.327846, 0.37335, 0.166521, 0.051399, 0.443234, 0.127956, 0.121176, 0.11983, 0.104993]"
[O-][n+]1c2c(n(OCc3ncccc3)c(=O)c1)cccc2,"[-0.552278, 0.400657, 0.019516, 0.114615, 0.017204, -0.161318, -0.041237, 0.240635, -0.440919, 0.106176, -0.143685, -0.026021, -0.179968, 0.463731, -0.607193, -0.212227, -0.167856, -0.041413, -0.094943, -0.116598, 0.095283, 0.105692, 0.097264, 0.129363, 0.126197, 0.134026, 0.200359, 0.139725, 0.130978, 0.129775, 0.134462]"
CC12N=C(Br)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.420874, 0.381419, -0.42319, 0.278179, -0.076686, -0.123237, 0.321667, -0.442743, -0.076042, 0.321201, -0.440202, 0.556217, -0.605685, -0.44787, 0.121229, -0.392641, -0.392641, 0.145199, 0.145199, 0.145199, 0.222316, 0.398355, 0.134272, 0.134272, 0.134272, 0.134272, 0.134272, 0.134272]"
O=C([O-])c1sc2nccn2c1Cc1cccs1,"[-0.7783, 0.720691, -0.809277, -0.228262, 0.053345, 0.231576, -0.542699, -0.016813, -0.12163, -0.021369, 0.172733, -0.207078, 0.040976, -0.182226, -0.116573, -0.19838, 0.037428, 0.133881, 0.145324, 0.133334, 0.133334, 0.134483, 0.125317, 0.160182]"
Cn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc12,"[-0.220428, -0.081815, 0.518191, -0.623294, -0.425526, 1.123621, -0.683293, -0.683293, 0.139152, -0.386824, -0.386824, -0.386824, 0.388623, -0.436294, -0.124417, -0.098882, -0.111048, -0.038756, -0.198337, 0.190125, 0.12506, 0.12506, 0.12506, 0.130276, 0.130276, 0.130276, 0.130276, 0.130276, 0.130276, 0.130276, 0.130276, 0.130276, 0.450696, 0.143999, 0.121777, 0.126098, 0.135908]"
O=C(Nc1c(O)oc2ccccc2c1=O)c1cccs1,"[-0.637379, 0.553114, -0.355977, -0.117551, 0.461871, -0.484938, -0.223743, 0.255553, -0.203504, -0.049667, -0.113314, -0.071099, -0.145707, 0.390303, -0.595291, -0.161673, -0.091522, -0.116904, -0.157839, 0.10194, 0.311912, 0.489744, 0.15351, 0.121058, 0.121112, 0.1165, 0.134217, 0.139912, 0.175364]"
Cc1noc(NC(=O)c2sc(-c3cccs3)nc2C)n1,"[-0.417793, 0.461514, -0.39372, -0.120201, 0.59537, -0.452035, 0.596754, -0.56598, -0.259009, 0.071141, 0.202205, -0.072681, -0.098012, -0.11426, -0.150826, 0.097888, -0.43711, 0.346123, -0.400822, -0.621358, 0.15613, 0.15613, 0.15613, 0.36766, 0.140867, 0.144401, 0.181505, 0.14333, 0.14333, 0.14333]"
Cc1c(C)c(=O)n(Cc2cc(N)ccc2Cl)[nH]c1=O,"[-0.352827, 0.013903, 0.022088, -0.352877, 0.413803, -0.647077, -0.000399, -0.081127, 0.02864, -0.265735, 0.30717, -0.721381, -0.215456, -0.140255, 0.054219, -0.124791, -0.291841, 0.503866, -0.687424, 0.133982, 0.133982, 0.133982, 0.135821, 0.135821, 0.135821, 0.11925, 0.11925, 0.138715, 0.364121, 0.364121, 0.133023, 0.129021, 0.360589]"
Brc1cc2sc3c(c2s1)C[NH2+]CC3,"[-0.05399, 0.005057, -0.193054, -0.006091, 0.038396, -0.016587, -0.023217, -0.067469, 0.063541, -0.023042, -0.188462, 0.002859, -0.178321, 0.174133, 0.126802, 0.126802, 0.374466, 0.374466, 0.113178, 0.113178, 0.118679, 0.118679]"
COC(=O)C(Nc1ccccc1)C1OC(c2ccccc2)=CC1=O,"[-0.132562, -0.227576, 0.58713, -0.56109, -0.021635, -0.42521, 0.239037, -0.22049, -0.085246, -0.156576, -0.085246, -0.22049, 0.035702, -0.25042, 0.312426, 0.000148, -0.108006, -0.099151, -0.072122, -0.099151, -0.108006, -0.430545, 0.449986, -0.586333, 0.118023, 0.118023, 0.118023, 0.129442, 0.297454, 0.122248, 0.107847, 0.101509, 0.107847, 0.122248, 0.132252, 0.124568, 0.117591, 0.113946, 0.117591, 0.124568, 0.192244]"
COC(=O)[C@H]1CC(CO)=CC(=C2NCCN2C)C1,"[-0.126459, -0.259967, 0.625369, -0.608462, -0.113125, -0.170079, 0.02127, 0.095267, -0.631741, -0.213718, -0.129815, 0.221141, -0.462458, 0.015347, -0.044983, -0.205283, -0.220482, -0.160967, 0.111106, 0.111106, 0.111106, 0.107026, 0.092229, 0.092229, 0.061894, 0.061894, 0.431653, 0.103591, 0.32528, 0.06688, 0.06688, 0.079065, 0.079065, 0.102835, 0.102835, 0.102835, 0.079817, 0.079817]"
CC(OCC1CC1)C(=O)Nc1c(-c2nc(C3CC3)no2)cnn1C,"[-0.396786, 0.110974, -0.297928, 0.050828, -0.036006, -0.240374, -0.240374, 0.544657, -0.564028, -0.436254, 0.276055, -0.234854, 0.430243, -0.551287, 0.371115, -0.087821, -0.215155, -0.215155, -0.360603, -0.084869, 0.023545, -0.385621, 0.161466, -0.241306, 0.130619, 0.130619, 0.130619, 0.096473, 0.057874, 0.057874, 0.084335, 0.106925, 0.106925, 0.106925, 0.106925, 0.346068, 0.12252, 0.120997, 0.120997, 0.120997, 0.120997, 0.150928, 0.133309, 0.133309, 0.133309]"
C[NH2+]C(C)(C)COc1cccc(Br)c1,"[-0.189094, -0.228086, 0.322018, -0.428733, -0.428733, -0.047012, -0.222777, 0.282668, -0.250253, -0.042882, -0.192902, 0.138668, -0.14849, -0.273058, 0.136438, 0.136438, 0.136438, 0.364969, 0.364969, 0.136475, 0.136475, 0.136475, 0.136475, 0.136475, 0.136475, 0.104432, 0.104432, 0.136072, 0.12107, 0.127208, 0.157345]"
O=C(C1=C(O)CN(c2ccccc2)C1=O)N1CCOCC1,"[-0.690549, 0.567259, -0.404284, 0.384296, -0.454009, -0.154795, -0.17634, 0.208807, -0.206635, -0.082866, -0.136772, -0.082866, -0.206635, 0.524179, -0.609215, -0.152352, -0.068029, 0.051291, -0.357875, 0.051291, -0.068029, 0.479617, 0.154731, 0.154731, 0.121808, 0.109705, 0.105977, 0.109705, 0.121808, 0.09986, 0.09986, 0.076652, 0.076652, 0.076652, 0.076652, 0.09986, 0.09986]"
Cc1c(NCc2ccccc2)ccc2nc(N)nn12,"[-0.386941, 0.119687, 0.112063, -0.406644, -0.017111, 0.078469, -0.148824, -0.094662, -0.112252, -0.094662, -0.148824, -0.160717, -0.199451, 0.282862, -0.707238, 0.561558, -0.718849, -0.551295, 0.145009, 0.14056, 0.14056, 0.14056, 0.288102, 0.072799, 0.072799, 0.10887, 0.105657, 0.107759, 0.105657, 0.10887, 0.134802, 0.151291, 0.384768, 0.384768]"
CC1=CC(C)=NC(=O)C1c1cc(C(F)(F)F)no1,"[-0.400065, 0.258308, -0.313337, 0.48022, -0.436816, -0.607308, 0.62856, -0.595045, -0.254381, 0.260534, -0.281747, 0.005787, 0.769203, -0.241355, -0.241355, -0.241355, -0.230789, -0.04233, 0.144159, 0.144159, 0.144159, 0.158155, 0.156717, 0.156717, 0.156717, 0.204702, 0.217786]"
Cc1cc(CC[NH+]2CCC(C(O)c3cccs3)CC2)on1,"[-0.389932, 0.313039, -0.368297, 0.273533, -0.240426, -0.032334, -0.011847, -0.033003, -0.183711, -0.03786, 0.211575, -0.626806, -0.047203, -0.172403, -0.118453, -0.204234, 0.048785, -0.183711, -0.033003, -0.083089, -0.39612, 0.142316, 0.142316, 0.142316, 0.191357, 0.140353, 0.140353, 0.115444, 0.115444, 0.335288, 0.115764, 0.115764, 0.098918, 0.098918, 0.071691, 0.05916, 0.440797, 0.133447, 0.125096, 0.161398, 0.098918, 0.098918, 0.115764, 0.115764]"
COc1cc(C)cc(C)c1C(CC(=O)[O-])c1nccn1C,"[-0.126875, -0.205293, 0.223281, -0.317536, 0.18804, -0.367429, -0.271308, 0.138257, -0.37503, -0.124339, -0.020977, -0.304353, 0.74686, -0.846641, -0.835616, 0.255318, -0.546192, -0.064561, -0.156458, 0.051639, -0.226374, 0.10289, 0.10289, 0.10289, 0.124458, 0.117616, 0.117616, 0.117616, 0.108004, 0.118499, 0.118499, 0.118499, 0.078225, 0.11153, 0.11153, 0.122217, 0.147982, 0.121542, 0.121542, 0.121542]"
[NH2+]([C@@H]([C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=C[C@@H]([NH2+]C)CC4)CC3)CC2)CC1)C)C,"[-0.177359, 0.170675, -0.095856, 0.128239, -0.378507, -0.047305, -0.034942, -0.047798, 0.114817, -0.381977, 0.084358, -0.275992, 0.15881, -0.178343, -0.199283, -0.187252, -0.169649, -0.163456, -0.147469, -0.14765, -0.181807, -0.155286, -0.152492, -0.402781, -0.199485, 0.354914, 0.3513, 0.06996, 0.076777, 0.114847, 0.110543, 0.115877, 0.056343, 0.05958, 0.053303, 0.109776, 0.113411, 0.112905, 0.119491, 0.085236, 0.358698, 0.368951, 0.131755, 0.131933, 0.125883, 0.088888, 0.093976, 0.085919, 0.079542, 0.086116, 0.081076, 0.075769, 0.073856, 0.073285, 0.07521, 0.07315, 0.075066, 0.072872, 0.075035, 0.072808, 0.077586, 0.133974, 0.121767, 0.132283, 0.130867, 0.134419, 0.132844]"
CCC(C#N)(CC)C(=O)Nc1ncc(Br)s1,"[-0.326293, -0.122302, -0.017885, 0.340123, -0.500719, -0.125025, -0.32248, 0.537795, -0.540396, -0.398801, 0.344693, -0.444843, -0.002962, -0.049663, -0.042804, 0.052999, 0.106463, 0.10956, 0.117325, 0.101447, 0.112142, 0.114256, 0.097154, 0.119168, 0.106772, 0.113054, 0.375499, 0.145724]"
O[C@@H](CC=[N+]1CC[NH+](Cc2ccccc2)CC1)C(F)(F)F,"[-0.587087, 0.06319, -0.260582, 0.180742, 0.103214, -0.10678, -0.070303, -0.000506, -0.100176, 0.061554, -0.148662, -0.090921, -0.098106, -0.091146, -0.149977, -0.076615, -0.095917, 0.718358, -0.254254, -0.249842, -0.257017, 0.46581, 0.138591, 0.170667, 0.164245, 0.169676, 0.146341, 0.16585, 0.141667, 0.157079, 0.331312, 0.13726, 0.13242, 0.122146, 0.109881, 0.110354, 0.110062, 0.129144, 0.142873, 0.144554, 0.158663, 0.162238]"
O=C(Oc1cc2c(cc1)N[C@H]1[NH2+]CC[C@@]21C)Nc1c(C)cccc1,"[-0.66401, 0.755699, -0.3405, 0.226941, -0.236809, -0.030691, 0.182049, -0.186313, -0.20013, -0.463964, 0.234093, -0.250501, 0.008122, -0.196624, 0.115811, -0.386072, -0.450887, 0.178147, 0.067738, -0.368892, -0.154544, -0.115051, -0.101826, -0.195087, 0.150554, 0.129983, 0.141482, 0.352101, 0.088923, 0.377492, 0.374894, 0.105133, 0.103745, 0.109404, 0.094617, 0.120426, 0.123701, 0.119493, 0.358317, 0.126054, 0.127158, 0.120402, 0.110712, 0.103888, 0.110602, 0.12422]"
Nc1ncnc2oc(-c3ccoc3)c(-c3ccco3)c12,"[-0.625207, 0.488522, -0.571417, 0.302554, -0.575089, 0.405964, -0.200059, 0.179972, -0.060831, -0.235039, 0.023711, -0.12999, 0.00931, -0.107149, 0.191851, -0.229714, -0.195481, 0.020132, -0.15769, -0.230509, 0.366109, 0.366109, 0.090615, 0.160718, 0.138274, 0.135177, 0.154837, 0.151774, 0.132546]"
COc1ccc(C2=C(c3ccccc3)C(O)=NS2(=O)=O)cc1,"[-0.127868, -0.237316, 0.275668, -0.220426, -0.092731, 0.042577, -0.130873, -0.063495, 0.076876, -0.127635, -0.092732, -0.091969, -0.092732, -0.127635, 0.542288, -0.447032, -0.677454, 1.202134, -0.597351, -0.597351, -0.092731, -0.220426, 0.10749, 0.10749, 0.10749, 0.138746, 0.119068, 0.115131, 0.113193, 0.111289, 0.113193, 0.115131, 0.492175, 0.119068, 0.138746]"
O=C(NOC)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.653444, 0.529129, -0.281648, -0.153882, -0.159142, -0.024657, -0.187416, 0.148787, -0.347569, 0.200987, -0.155148, -0.317475, -0.133711, -0.325141, 0.045776, -0.450469, 0.673623, -0.731027, -0.492921, 0.150262, -0.463962, -0.206746, 0.370225, 0.104503, 0.100716, 0.120324, 0.127302, 0.078986, 0.040656, 0.074611, 0.079108, 0.10402, 0.102326, 0.101904, 0.080755, 0.074951, 0.098371, 0.10177, 0.100605, 0.108639, 0.349516, 0.150329, 0.166952, 0.155788, 0.116892, 0.393385, 0.392567, 0.402846, 0.119867, 0.117877]"
O=C([O-])C1(Cc2cc(Br)ccc2F)CCCOC1,"[-0.830049, 0.684983, -0.808744, -0.020703, -0.188198, 0.015647, -0.171469, 0.096858, -0.150255, -0.120549, -0.205451, 0.233636, -0.150703, -0.162287, -0.164321, 0.068091, -0.356019, 0.032061, 0.101338, 0.101338, 0.135697, 0.135994, 0.153203, 0.079337, 0.079337, 0.084257, 0.084257, 0.061057, 0.061057, 0.060301, 0.060301]"
CN(c1ccccc1)C(C[NH+]1CC[NH2+]CC1)C(=O)[O-],"[-0.227002, -0.223018, 0.168622, -0.174177, -0.089373, -0.114664, -0.089373, -0.174177, -0.047931, -0.084785, 0.030222, -0.083753, -0.041897, -0.186503, -0.041897, -0.083753, 0.655491, -0.791278, -0.782864, 0.10014, 0.10014, 0.10014, 0.117687, 0.108996, 0.107832, 0.108996, 0.117687, 0.11416, 0.105026, 0.105026, 0.331689, 0.143501, 0.143501, 0.136102, 0.136102, 0.373088, 0.373088, 0.136102, 0.136102, 0.143501, 0.143501]"
Clc1c(OC)ccc(Cl)c1Nc1c(CC([O-])=O)cccc1,"[-0.091895, -0.075661, 0.218067, -0.231073, -0.125904, -0.256478, -0.126222, 0.027033, -0.111576, 0.143313, -0.405379, 0.166201, 0.050321, -0.309351, 0.751885, -0.840764, -0.840035, -0.144475, -0.10051, -0.100543, -0.167978, 0.105316, 0.11544, 0.105653, 0.13954, 0.132507, 0.312624, 0.106276, 0.114518, 0.105778, 0.108392, 0.10785, 0.11713]"
C=CCn1c(C=Cc2ccccc2)c(C(=O)[O-])sc1=O,"[-0.316301, -0.057831, -0.022913, -0.116367, 0.152567, -0.154783, -0.104496, 0.091022, -0.142394, -0.099051, -0.099431, -0.095919, -0.145485, -0.233795, 0.736567, -0.813786, -0.793017, -0.006493, 0.440108, -0.597032, 0.142642, 0.13673, 0.101679, 0.098277, 0.105826, 0.120736, 0.118886, 0.115468, 0.109782, 0.108139, 0.107371, 0.113291]"
O=C1c2ccccc2CCC1C(O)c1ccccn1,"[-0.558146, 0.475148, -0.110408, -0.083391, -0.112019, -0.057442, -0.159492, 0.114138, -0.171316, -0.139961, -0.163939, 0.175855, -0.636141, 0.185654, -0.181762, -0.024816, -0.152446, 0.101451, -0.412905, 0.108025, 0.113732, 0.113463, 0.118388, 0.099776, 0.099776, 0.08851, 0.08851, 0.121431, 0.06862, 0.410946, 0.135517, 0.121616, 0.128093, 0.095534]"
C[NH+](Cn1nccc1-c1ccncc1)C(C1CC1)C1CC1,"[-0.247953, -0.01621, 0.011715, 0.09743, -0.372859, 0.029551, -0.264557, 0.084787, 0.082036, -0.177669, 0.117666, -0.421518, 0.117666, -0.177669, 0.079092, -0.067576, -0.230261, -0.230261, -0.067576, -0.230261, -0.230261, 0.140872, 0.140872, 0.140872, 0.334023, 0.134637, 0.134637, 0.138247, 0.168561, 0.149669, 0.09962, 0.09962, 0.149669, 0.113708, 0.104794, 0.120011, 0.120011, 0.120011, 0.120011, 0.104794, 0.120011, 0.120011, 0.120011, 0.120011]"
c1ccc2oc(NC3CC[NH2+]C4(CCC4)C3)nc2c1,"[-0.115433, -0.111458, -0.195719, 0.16467, -0.24535, 0.572749, -0.439505, 0.178426, -0.230845, 0.00925, -0.253684, 0.269103, -0.226534, -0.118405, -0.226534, -0.285072, -0.660737, 0.154439, -0.176397, 0.10867, 0.107373, 0.13968, 0.373317, 0.062607, 0.110846, 0.110846, 0.107594, 0.107594, 0.371764, 0.371764, 0.106413, 0.106413, 0.081928, 0.081928, 0.106413, 0.106413, 0.124257, 0.124257, 0.126954]"
CCC(CC)(C(=O)[O-])N1C(=O)COc2ccc(N)nc21,"[-0.322296, -0.129642, 0.112918, -0.129642, -0.322296, 0.669046, -0.79231, -0.813495, -0.222593, 0.522199, -0.579036, -0.075688, -0.245354, 0.079276, -0.131541, -0.277489, 0.438034, -0.722897, -0.466506, 0.240774, 0.102556, 0.102556, 0.102556, 0.078488, 0.078488, 0.078488, 0.078488, 0.102556, 0.102556, 0.102556, 0.116281, 0.116281, 0.145784, 0.140936, 0.359986, 0.359986]"
COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)[O-])cc1,"[-0.131366, -0.247881, 0.257797, -0.214661, -0.152974, 0.190438, -0.432588, 0.590561, -0.697462, -0.183707, 0.184554, -0.192164, -0.168858, 0.194505, -0.406469, -0.185801, 0.717448, -0.801152, -0.839119, -0.152974, -0.214661, 0.106808, 0.106808, 0.106808, 0.13327, 0.134279, 0.360425, 0.100269, 0.079049, 0.144923, 0.149969, 0.08706, 0.109314, 0.134279, 0.13327]"
o1c([C@@H]2[NH2+][C@@H](c3occc3)[C@H](C)C(=NO)[C@H]2C)ccc1,"[-0.155763, 0.134685, 0.055113, -0.255029, 0.046462, 0.142523, -0.158781, 0.033271, -0.204905, -0.223469, -0.037511, -0.346024, 0.161894, -0.219412, -0.425911, -0.033884, -0.351485, -0.223821, -0.201223, 0.025344, 0.147623, 0.361524, 0.370829, 0.115277, 0.132023, 0.151628, 0.170233, 0.090369, 0.115358, 0.119148, 0.121731, 0.447534, 0.097187, 0.113753, 0.115736, 0.110469, 0.167621, 0.151066, 0.138815]"
CC1(C)CCCC2(C)C1C(O)C=C1COC(O)C21O,"[-0.387676, 0.212419, -0.387676, -0.177935, -0.112334, -0.186479, 0.095265, -0.382525, -0.12799, 0.250966, -0.622194, -0.223113, -0.003641, 0.045405, -0.401965, 0.340343, -0.655048, 0.163671, -0.592634, 0.103748, 0.103748, 0.103748, 0.103748, 0.103748, 0.103748, 0.074826, 0.074826, 0.071069, 0.071069, 0.083715, 0.083715, 0.113487, 0.113487, 0.113487, 0.066545, 0.038536, 0.436402, 0.131137, 0.079678, 0.079678, 0.047241, 0.442276, 0.409476]"
N#CCc1c(Cc2ccc(F)cc2)nc2ccc(N)cn12,"[-0.554722, 0.389688, -0.21937, -0.002253, 0.161847, -0.217883, 0.088129, -0.116841, -0.232392, 0.290011, -0.17539, -0.232392, -0.116841, -0.631955, 0.270834, -0.181512, -0.176675, 0.257841, -0.715359, -0.179823, 0.039404, 0.174129, 0.174129, 0.111479, 0.111479, 0.113465, 0.146446, 0.146446, 0.113465, 0.147413, 0.136701, 0.365092, 0.365092, 0.150318]"
O=c1[nH]c(=O)n(-c2ccccc2)n1Cc1ccccc1,"[-0.610999, 0.659091, -0.495459, 0.656299, -0.606568, -0.158276, 0.171203, -0.183376, -0.079205, -0.114038, -0.079205, -0.183376, -0.148769, -0.072573, 0.078935, -0.155374, -0.091921, -0.110756, -0.091921, -0.155374, 0.431093, 0.120011, 0.114847, 0.107768, 0.114847, 0.120011, 0.108133, 0.108133, 0.111314, 0.108401, 0.107387, 0.108401, 0.111314]"
COc1cccc(C2Nn3c(nnc3-c3ccccc3)S2)c1O,"[-0.126507, -0.22946, 0.129495, -0.206131, -0.104981, -0.15182, -0.080249, 0.121357, -0.302613, 0.045108, 0.204491, -0.386843, -0.400527, 0.230899, 0.009695, -0.126516, -0.089546, -0.088563, -0.089546, -0.126516, -0.069885, 0.177284, -0.498742, 0.104721, 0.104721, 0.104721, 0.129446, 0.110663, 0.105122, 0.129338, 0.330528, 0.127767, 0.115957, 0.111193, 0.115957, 0.127767, 0.442213]"
O=c1n(C(=O)c2ccccc2)c(N)nc2c1cccc2C,"[-0.579374, 0.541073, -0.320404, 0.565267, -0.49288, -0.054822, -0.094761, -0.093617, -0.073704, -0.092216, -0.105407, 0.586746, -0.667227, -0.595558, 0.212078, -0.17391, -0.084055, -0.12029, -0.123156, 0.081432, -0.365542, 0.119576, 0.118298, 0.112176, 0.117727, 0.121973, 0.367878, 0.398281, 0.108852, 0.114658, 0.117105, 0.115045, 0.115435, 0.123322]"
CNC(=O)c1c(O)cccc1I,"[-0.163539, -0.342494, 0.57144, -0.724919, -0.210098, 0.334075, -0.527501, -0.245475, -0.037207, -0.172011, 0.058551, -0.082575, 0.105001, 0.105001, 0.105001, 0.356575, 0.470617, 0.15353, 0.119084, 0.126942]"
Clc1ccc([C@@H]2OC(=O)C(O)=C2C(=O)C)cc1,"[-0.14645, 0.155015, -0.151881, -0.109227, 0.019512, 0.146649, -0.292808, 0.535505, -0.552144, 0.177029, -0.439933, -0.226159, 0.587952, -0.561936, -0.488266, -0.109227, -0.151881, 0.138578, 0.126729, 0.115517, 0.469514, 0.164202, 0.164202, 0.164202, 0.126729, 0.138578]"
CCC1(c2ccccc2)C(=O)NC(=O)N(C[NH+]2CCOCC2)C1=O,"[-0.323853, -0.099418, -0.138, 0.065435, -0.13957, -0.089151, -0.098339, -0.089151, -0.13957, 0.590919, -0.555793, -0.474562, 0.682017, -0.570558, -0.292815, 0.04708, -0.031464, -0.089003, 0.036029, -0.333388, 0.036029, -0.089003, 0.516464, -0.4812, 0.108756, 0.108756, 0.108756, 0.100855, 0.100855, 0.116496, 0.11251, 0.110458, 0.11251, 0.116496, 0.412385, 0.157119, 0.157119, 0.312534, 0.138626, 0.138626, 0.092689, 0.092689, 0.092689, 0.092689, 0.138626, 0.138626]"
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N,"[-0.392148, 0.272175, -0.426144, 0.149268, -0.24928, 0.262594, -0.227719, 0.261079, -0.199736, -0.04111, -0.115278, -0.103323, 0.762454, -0.251764, -0.253637, -0.260065, -0.203975, -0.245467, 0.378403, -0.537177, 0.143105, 0.143105, 0.143105, 0.140959, 0.140959, 0.140959, 0.146008, 0.124462, 0.128635, 0.169555]"
O=C(OCc1ccccc1)N1CC(CO)C(F)(F)C1,"[-0.689377, 0.693432, -0.300012, 0.038663, 0.06657, -0.149724, -0.094338, -0.109064, -0.094338, -0.149724, -0.210744, -0.022578, -0.181829, 0.118679, -0.625698, 0.547381, -0.248758, -0.248758, -0.170676, 0.08755, 0.08755, 0.1147, 0.106985, 0.107707, 0.106985, 0.1147, 0.08537, 0.08537, 0.123707, 0.066587, 0.066587, 0.434339, 0.121376, 0.121376]"
C=CCN(CC=C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1,"[-0.339857, -0.062998, -0.026321, -0.160043, -0.026321, -0.062998, -0.339857, 0.51356, -0.507058, 0.187537, -0.382502, 1.104721, -0.653894, -0.653894, -0.122987, -0.083038, -0.086975, -0.062337, -0.086975, -0.083038, 0.514896, -0.627902, -0.578201, 0.140812, 0.140812, 0.102144, 0.09367, 0.09367, 0.09367, 0.09367, 0.102144, 0.140812, 0.140812, 0.112387, 0.128764, 0.125216, 0.120222, 0.125216, 0.128764, 0.371851, 0.371851]"
CC(NC(=O)CC(C)(O)c1ccccc1)c1ccccc1-n1cccn1,"[-0.38084, 0.188711, -0.431424, 0.593798, -0.585533, -0.383517, 0.386239, -0.438616, -0.640652, 0.017895, -0.139467, -0.098283, -0.113197, -0.098283, -0.139467, -0.0131, -0.12599, -0.091892, -0.084498, -0.159412, 0.086724, 0.121494, -0.050959, -0.24298, 0.0063, -0.420895, 0.123049, 0.123049, 0.123049, 0.057218, 0.346838, 0.138118, 0.138118, 0.126552, 0.126552, 0.126552, 0.37244, 0.107798, 0.105507, 0.105627, 0.105507, 0.107798, 0.12113, 0.114321, 0.114159, 0.130647, 0.143961, 0.15025, 0.129607]"
CCN(C(=O)Nc1cc(C)no1)C1CCN(c2ccccc2)C1=O,"[-0.360363, 0.026142, -0.244331, 0.653093, -0.673976, -0.455735, 0.430083, -0.427516, 0.322653, -0.387209, -0.424144, -0.117707, 0.025762, -0.196897, -0.015828, -0.160409, 0.189197, -0.190994, -0.082452, -0.114921, -0.082452, -0.190994, 0.477578, -0.616892, 0.118802, 0.118802, 0.118802, 0.092375, 0.092375, 0.369807, 0.196798, 0.141718, 0.141718, 0.141718, 0.104071, 0.10916, 0.10916, 0.088812, 0.088812, 0.125377, 0.112703, 0.109221, 0.112703, 0.125377]"
COc1ccccc1C=CC[NH2+][C@@H](C)[C@@H](C)n1cccn1,"[-0.131639, -0.225001, 0.21778, -0.242995, -0.065995, -0.144444, -0.119794, -0.023076, -0.109743, -0.138859, -0.010067, -0.207508, 0.122692, -0.400694, 0.078433, -0.402792, 0.155226, -0.076226, -0.237872, 0.005586, -0.439524, 0.106865, 0.106865, 0.106865, 0.128296, 0.109808, 0.109299, 0.111652, 0.111328, 0.120087, 0.122343, 0.122343, 0.344225, 0.344225, 0.106245, 0.132693, 0.132693, 0.132693, 0.105905, 0.135252, 0.135252, 0.135252, 0.16052, 0.147749, 0.128058]"
Cc1onc(C2C([NH3+])CCC[NH+]2Cc2ccccc2)c1C,"[-0.411898, 0.252685, -0.076287, -0.287104, 0.079026, 0.019034, 0.155865, -0.465165, -0.202606, -0.130783, -0.043634, -0.019663, -0.09913, 0.066204, -0.145241, -0.092537, -0.093736, -0.092537, -0.145241, -0.06309, -0.345459, 0.151915, 0.151915, 0.151915, 0.141767, 0.10895, 0.401315, 0.401315, 0.401315, 0.115626, 0.115626, 0.099213, 0.099213, 0.114592, 0.114592, 0.314878, 0.130472, 0.130472, 0.128938, 0.112364, 0.111091, 0.112364, 0.128938, 0.13417, 0.13417, 0.13417]"
CC(OC(=O)c1scnc1C1CC1)c1cnc2ccccc2c1,"[-0.402244, 0.223825, -0.309048, 0.630264, -0.585039, -0.255688, 0.123822, 0.04148, -0.392977, 0.253805, -0.072338, -0.211801, -0.211801, -0.009124, 0.095239, -0.452624, 0.204148, -0.17126, -0.076091, -0.099118, -0.134736, 0.037081, -0.129402, 0.130518, 0.130518, 0.130518, 0.06599, 0.176718, 0.100372, 0.116353, 0.116353, 0.116353, 0.116353, 0.09245, 0.118405, 0.115582, 0.115678, 0.120205, 0.141259]"
CC(C)(Br)C1[NH2+]CCc2cccc(O)c21,"[-0.414006, 0.265678, -0.414006, -0.222799, 0.060278, -0.208796, -0.002083, -0.18893, 0.088366, -0.200107, -0.058526, -0.265084, 0.295203, -0.506092, -0.134182, 0.134562, 0.134562, 0.134562, 0.134562, 0.134562, 0.134562, 0.115899, 0.354851, 0.354851, 0.107554, 0.107554, 0.112725, 0.112725, 0.11151, 0.111549, 0.143722, 0.464777]"
Cc1ccc2nc(C(=O)n3nc(-c4cccs4)c(C)c3N)[nH]c2c1,"[-0.378316, 0.171746, -0.167806, -0.152869, 0.152577, -0.537689, 0.223851, 0.45947, -0.532707, -0.018688, -0.41443, 0.142071, -0.026333, -0.14842, -0.116417, -0.182865, 0.072641, -0.118343, -0.320322, 0.311886, -0.65381, -0.299983, 0.167177, -0.256801, 0.121667, 0.121667, 0.121667, 0.118426, 0.127165, 0.138275, 0.129636, 0.165844, 0.118577, 0.118577, 0.118577, 0.366171, 0.366171, 0.351864, 0.140099]"
Ic1nnn([C@@H]2[C@@H]3C[N@H+](C2)CC3)n1,"[0.043422, 0.218994, -0.311404, -0.085724, 0.24586, 0.027472, -0.043247, -0.091955, 0.033587, -0.103094, -0.047328, -0.177248, -0.331652, 0.136898, 0.117113, 0.124216, 0.143384, 0.350839, 0.15353, 0.139942, 0.119062, 0.118215, 0.108213, 0.110906]"
OC1CCCCC1[NH2+]Cc1cc2ccccc2nc1Cl,"[-0.630443, 0.214686, -0.204279, -0.122071, -0.11957, -0.190401, 0.082491, -0.22822, -0.04919, -0.024044, -0.098269, 0.029164, -0.127551, -0.092736, -0.06434, -0.173607, 0.227829, -0.460563, 0.274329, -0.107134, 0.441459, 0.050831, 0.08564, 0.092982, 0.076578, 0.073111, 0.079858, 0.076223, 0.100861, 0.096415, 0.101532, 0.36118, 0.309232, 0.139274, 0.131315, 0.162689, 0.121494, 0.117513, 0.118634, 0.127099]"
CCOC(=O)c1c(C)nn(C2CC2)c1C(F)(F)F,"[-0.361648, 0.114658, -0.259026, 0.619706, -0.617018, -0.237629, 0.278903, -0.392418, -0.401231, 0.194268, 0.038921, -0.237732, -0.237732, -0.090647, 0.767952, -0.243306, -0.243306, -0.243306, 0.118303, 0.118303, 0.118303, 0.072789, 0.072789, 0.138544, 0.138544, 0.138544, 0.109395, 0.131269, 0.131269, 0.131269, 0.131269]"
CCOc1nc(N)c(C#N)c(C(CC)CC)c1C#N,"[-0.362164, 0.123589, -0.237084, 0.451953, -0.552067, 0.487325, -0.607515, -0.224488, 0.351257, -0.541655, 0.141896, -0.027664, -0.098314, -0.322732, -0.098314, -0.322732, -0.233771, 0.361461, -0.566957, 0.118741, 0.118741, 0.118741, 0.072451, 0.072451, 0.389896, 0.389896, 0.072721, 0.074936, 0.074936, 0.1041, 0.1041, 0.1041, 0.074936, 0.074936, 0.1041, 0.1041, 0.1041]"
O=C([O-])C1(C2C=CC=CC2)CC2=CC(F)C=CC2C1,"[-0.813627, 0.684766, -0.831847, -0.004077, 0.001964, -0.128169, -0.119665, -0.140861, -0.094713, -0.146455, -0.215556, 0.106664, -0.303245, 0.281158, -0.246883, -0.229807, -0.115541, 0.002681, -0.18927, 0.059784, 0.09458, 0.106636, 0.106061, 0.095395, 0.088146, 0.088146, 0.094064, 0.094064, 0.133435, 0.043564, 0.126605, 0.115166, 0.080979, 0.087929, 0.087929]"
S=C(N/C(=N/[C@H]1c2ncc(C)cc2CCC1)NC)N,"[-0.810999, 0.561645, -0.464045, 0.523276, -0.599047, 0.129269, 0.149952, -0.428904, 0.018224, 0.120227, -0.370646, -0.164629, 0.04337, -0.158813, -0.122031, -0.166026, -0.407846, -0.155958, -0.625189, 0.37404, 0.049435, 0.092298, 0.122817, 0.122811, 0.119781, 0.128381, 0.090357, 0.088149, 0.077433, 0.079273, 0.082101, 0.078755, 0.326813, 0.091882, 0.091383, 0.117598, 0.398456, 0.396405]"
CSc1nc2ccccc2c(=O)n1OC(C)C,"[-0.344963, -0.009137, 0.261761, -0.46059, 0.242358, -0.174509, -0.053494, -0.108522, -0.073331, -0.143079, 0.474966, -0.591964, -0.009843, -0.201593, 0.271266, -0.411831, -0.400521, 0.142694, 0.141422, 0.171341, 0.130632, 0.118917, 0.118705, 0.115355, 0.059381, 0.11225, 0.12205, 0.131901, 0.11293, 0.128482, 0.126968]"
CCc1cccc2c1=NCC=2c1csc(NC)n1,"[-0.321764, -0.107499, 0.030766, -0.126607, -0.096269, -0.126946, -0.029196, 0.204614, -0.539966, -0.050252, 0.032014, 0.192705, -0.2821, 0.026886, 0.330153, -0.312544, -0.166171, -0.570211, 0.10228, 0.101686, 0.107024, 0.079341, 0.07868, 0.116173, 0.10957, 0.110814, 0.122286, 0.132053, 0.179391, 0.358807, 0.091961, 0.099094, 0.123223]"
CC(=O)c1nc(C)c(Cc2ncc(C)s2)s1,"[-0.481514, 0.539026, -0.556051, 0.028961, -0.409825, 0.244215, -0.38856, -0.027998, -0.211752, 0.207018, -0.439588, -0.052924, 0.07946, -0.361183, -0.000639, 0.09172, 0.164508, 0.164508, 0.164508, 0.137153, 0.137153, 0.137153, 0.147945, 0.147945, 0.134276, 0.134829, 0.134829, 0.134829]"
COc1cc2oc(=O)cc(C)c2c(OC)c1OC(C)=O,"[-0.131283, -0.182805, 0.231796, -0.380434, 0.30472, -0.2587, 0.638146, -0.680097, -0.395148, 0.278379, -0.38721, -0.209263, 0.180152, -0.141156, -0.145637, -0.010485, -0.271691, 0.71728, -0.514054, -0.600815, 0.11599, 0.11599, 0.11599, 0.172286, 0.165837, 0.135812, 0.135812, 0.135812, 0.112847, 0.112847, 0.112847, 0.175413, 0.175413, 0.175413]"
C=CCn1c(SCc2ccccc2)nccc1=O,"[-0.30046, -0.063588, -0.022467, -0.142265, 0.313874, -0.063423, -0.176914, 0.105062, -0.147752, -0.093068, -0.101859, -0.093068, -0.147752, -0.450863, 0.173533, -0.343307, 0.548564, -0.658436, 0.139437, 0.139437, 0.09291, 0.109727, 0.109727, 0.11995, 0.11995, 0.11643, 0.108039, 0.109604, 0.108039, 0.11643, 0.113525, 0.160983]"
COc1cc2c(cc1OC)CC1(C2)c2ccccc2C[NH+]1C,"[-0.129958, -0.234555, 0.139272, -0.256027, 0.057986, 0.057986, -0.256027, 0.139272, -0.234555, -0.129958, -0.247713, 0.215884, -0.247713, -0.036827, -0.125371, -0.099346, -0.094597, -0.139114, 0.050025, -0.074687, -0.017552, -0.235547, 0.10208, 0.10208, 0.10208, 0.138845, 0.138845, 0.10208, 0.10208, 0.10208, 0.125401, 0.125401, 0.125401, 0.125401, 0.119409, 0.112928, 0.109149, 0.120664, 0.136938, 0.136938, 0.3371, 0.14474, 0.14474, 0.14474]"
COc1ccc(-c2cccc(-c3ccn(CC(C)O)n3)c2)cc1OC,"[-0.125454, -0.243528, 0.150835, -0.220396, -0.151214, 0.060199, 0.070288, -0.149154, -0.089719, -0.140466, 0.05089, 0.14653, -0.278919, -0.076854, 0.197771, -0.154096, 0.298352, -0.406867, -0.661535, -0.445829, -0.181844, -0.269931, 0.158055, -0.2407, -0.126821, 0.108128, 0.108128, 0.108128, 0.129837, 0.114078, 0.111752, 0.111414, 0.100312, 0.153644, 0.150821, 0.111487, 0.111487, 0.032915, 0.120082, 0.120082, 0.120082, 0.453081, 0.114475, 0.126093, 0.108128, 0.108128, 0.108128]"
o1nc(-[n+]2c(C=NO)cccc2)cc1-[n+]1c(C=NO)cccc1,"[-0.020545, -0.218372, 0.26299, 0.033266, 0.208311, -0.062215, -0.092073, -0.395027, -0.147106, 0.03999, -0.116023, 0.068066, -0.326297, 0.30268, 0.031343, 0.213522, -0.043133, -0.132492, -0.40649, -0.148749, 0.051714, -0.110299, 0.077231, 0.159247, 0.459442, 0.17528, 0.16859, 0.178694, 0.196289, 0.25823, 0.164916, 0.458129, 0.186459, 0.1616, 0.183619, 0.179213]"
CCC(C)Oc1ccccc1-c1cnn(C)c(=O)c1C#N,"[-0.318467, -0.154073, 0.260658, -0.413488, -0.289117, 0.259382, -0.233115, -0.048135, -0.138415, -0.096982, -0.085491, 0.118345, -0.008104, -0.217782, 0.134844, -0.260112, 0.45186, -0.636728, -0.138005, 0.33717, -0.47461, 0.103553, 0.103553, 0.103553, 0.084484, 0.084484, 0.04982, 0.126504, 0.126504, 0.126504, 0.133615, 0.11672, 0.114454, 0.119283, 0.138935, 0.139466, 0.139466, 0.139466]"
O=c1[nH]c2ccccc2nc1NCc1ccccc1Cl,"[-0.655332, 0.485572, -0.338871, 0.150611, -0.192999, -0.095272, -0.108615, -0.169147, 0.14664, -0.494107, 0.273812, -0.343334, -0.008138, 0.018464, -0.120888, -0.104684, -0.075267, -0.165473, 0.110044, -0.129277, 0.385891, 0.138607, 0.111377, 0.110677, 0.118832, 0.309705, 0.076901, 0.076901, 0.122025, 0.113701, 0.117537, 0.134107]"
CC1(C)C(=O)[C@@]2(C(=O)Nc3ccccc3-n3cccc3)CC[C@@H]1C2,"[-0.375989, 0.099252, -0.375989, 0.42575, -0.471514, -0.093817, 0.566599, -0.622173, -0.406993, 0.173185, -0.177547, -0.087755, -0.100395, -0.155714, 0.076578, 0.011044, -0.100435, -0.218217, -0.218217, -0.100435, -0.155564, -0.156786, -0.032039, -0.209205, 0.120085, 0.120085, 0.120085, 0.120085, 0.120085, 0.120085, 0.290259, 0.130796, 0.115158, 0.115004, 0.128526, 0.132266, 0.133615, 0.133615, 0.132266, 0.100255, 0.100255, 0.087737, 0.087737, 0.08571, 0.106334, 0.106334]"
O=C(NCC1CCCO1)C1CCCC2(C[NH2+]C2)O1,"[-0.671616, 0.538053, -0.396197, -0.041759, 0.192644, -0.192451, -0.14703, 0.077032, -0.38744, 0.0742, -0.191048, -0.105374, -0.236953, 0.275327, -0.095761, -0.196371, -0.095761, -0.361233, 0.331591, 0.082842, 0.082842, 0.049756, 0.09333, 0.09333, 0.083209, 0.083209, 0.05583, 0.05583, 0.083131, 0.100552, 0.100552, 0.082761, 0.082761, 0.104658, 0.104658, 0.131292, 0.131292, 0.382864, 0.382864, 0.131292, 0.131292]"
S(=O)(=O)(C1=CCC(C([O-])=O)C=C1)C(F)(F)F,"[0.912206, -0.55361, -0.524635, -0.124788, 0.033434, -0.14313, -0.108194, 0.709707, -0.807693, -0.829622, -0.062356, -0.154365, 0.562698, -0.200182, -0.217517, -0.211904, 0.14108, 0.118029, 0.116742, 0.11114, 0.109598, 0.123361]"
N#Cc1c(N)ccc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)c1F,"[-0.53452, 0.354793, -0.235165, 0.343562, -0.62199, -0.243436, -0.041594, -0.183284, 0.372994, -0.604925, 0.148646, -0.164255, -0.083801, 0.692053, -0.828826, -0.833204, -0.106477, -0.193315, 0.161584, -0.336519, 0.28667, -0.137754, 0.383307, 0.383307, 0.146228, 0.136132, 0.121705, 0.105571, 0.135738, 0.376775]"
C[NH2+]Cc1nc2c(C)cc(C)c(Br)c2o1,"[-0.205304, -0.136301, -0.124489, 0.402186, -0.450709, 0.066326, 0.126067, -0.359819, -0.22935, 0.142195, -0.372459, -0.061671, -0.079725, 0.139232, -0.221177, 0.137641, 0.117922, 0.134848, 0.375954, 0.38539, 0.165267, 0.16451, 0.127319, 0.127107, 0.118729, 0.131459, 0.130585, 0.124141, 0.124128]"
Cc1nc(Cl)c2c(n1)OC(C)(C)C2c1ccccc1,"[-0.445947, 0.539846, -0.546148, 0.314604, -0.082657, -0.180693, 0.451547, -0.574737, -0.299282, 0.38073, -0.431394, -0.431394, -0.103124, 0.075302, -0.14464, -0.092036, -0.10632, -0.092036, -0.14464, 0.149198, 0.149198, 0.149198, 0.135461, 0.135461, 0.135461, 0.135461, 0.135461, 0.135461, 0.112012, 0.109117, 0.107824, 0.106764, 0.107824, 0.109117]"
Cc1ccsc1C(C[NH3+])N(C)c1cccc(C#N)c1,"[-0.372862, 0.108399, -0.183983, -0.178758, 0.037817, -0.111309, 0.054725, -0.007606, -0.421445, -0.195756, -0.22865, 0.178476, -0.158169, -0.068432, -0.13362, 0.046386, 0.33128, -0.525703, -0.211395, 0.127284, 0.127284, 0.127284, 0.134503, 0.162691, 0.099881, 0.108899, 0.108899, 0.392212, 0.392212, 0.392212, 0.108898, 0.108898, 0.108898, 0.136419, 0.123981, 0.132949, 0.147205]"
O=C(OCc1ccccc1)N1[C@H]([C@@H]2OC(=O)C=C2)c2c(cccc2)CC1,"[-0.679975, 0.687272, -0.283258, 0.037478, 0.070283, -0.151985, -0.096761, -0.108516, -0.096761, -0.151985, -0.260693, 0.06107, 0.136342, -0.321281, 0.636084, -0.630809, -0.274447, -0.046903, -0.018334, 0.077877, -0.154975, -0.097674, -0.102665, -0.1425, -0.197096, -0.015708, 0.088844, 0.088844, 0.11228, 0.106803, 0.103926, 0.106803, 0.11228, 0.101458, 0.11491, 0.192051, 0.172912, 0.113599, 0.106754, 0.108381, 0.113254, 0.102861, 0.102861, 0.08855, 0.08855]"
CC(C)(C)N(C(=O)[O-])C1CC(=O)N(c2ccccc2)C1,"[-0.412556, 0.378931, -0.412556, -0.412556, -0.334947, 0.782827, -0.823061, -0.886722, 0.144267, -0.339506, 0.55404, -0.656542, -0.157918, 0.188837, -0.189493, -0.083408, -0.117783, -0.083408, -0.189493, -0.091278, 0.11447, 0.11447, 0.11447, 0.11447, 0.11447, 0.11447, 0.11447, 0.11447, 0.11447, 0.081458, 0.137946, 0.137946, 0.12432, 0.110868, 0.105189, 0.110868, 0.12432, 0.089591, 0.089591]"
C[N+]1=C(C(=O)Nc2ccc(Cl)cc2Cl)C[NH2+]C1,"[-0.281375, 0.141861, 0.175583, 0.500034, -0.531177, -0.386234, 0.163765, -0.134019, -0.151982, 0.167547, -0.121746, -0.21637, 0.081945, -0.07419, -0.119765, -0.188706, 0.024348, 0.16904, 0.16904, 0.16904, 0.38302, 0.158112, 0.145842, 0.168502, 0.212071, 0.212071, 0.398332, 0.398332, 0.18354, 0.18354]"
S=C1OC2(C(=O)N1c1ccccc1)CC[NH+](C)CC2,"[-0.483431, 0.430624, -0.260147, 0.192598, 0.480254, -0.476839, -0.220075, 0.17142, -0.166209, -0.077879, -0.089799, -0.07993, -0.166476, -0.236204, -0.031949, 0.031486, -0.247793, -0.026947, -0.238405, 0.141991, 0.117553, 0.115738, 0.119614, 0.140146, 0.145257, 0.143551, 0.124629, 0.130809, 0.341035, 0.142696, 0.149336, 0.14156, 0.118452, 0.132396, 0.148094, 0.142843]"
CC1CCc2c(sc3c2C(=O)NC(c2cccn2C)N3)C1,"[-0.365183, 0.091309, -0.157917, -0.142251, 0.044411, -0.056671, -0.029124, 0.198359, -0.28675, 0.575789, -0.711628, -0.498802, 0.278573, 0.002734, -0.256922, -0.245352, -0.131527, 0.081268, -0.240417, -0.394958, -0.17603, 0.102747, 0.102747, 0.102747, 0.048624, 0.075959, 0.075959, 0.080537, 0.080537, 0.365852, 0.090661, 0.130772, 0.134037, 0.125448, 0.123567, 0.123567, 0.123567, 0.362464, 0.085648, 0.085648]"
Cc1ccc(S(=O)(=O)n2c(C3CC3)nc3ccccc23)cc1,"[-0.387017, 0.203576, -0.147762, -0.063378, -0.147907, 1.155594, -0.557638, -0.557638, -0.300067, 0.372574, -0.107913, -0.211529, -0.211529, -0.543033, 0.159784, -0.163763, -0.107909, -0.09783, -0.177061, 0.113724, -0.063378, -0.147762, 0.130447, 0.130447, 0.130447, 0.134234, 0.130319, 0.124025, 0.119581, 0.119581, 0.119581, 0.119581, 0.126922, 0.108055, 0.112018, 0.118073, 0.130319, 0.134234]"
COc1cccc(NC(=O)C2(C#N)Cc3ccccc3N3CCCC23)c1,"[-0.128133, -0.249967, 0.280568, -0.257819, -0.050921, -0.23218, 0.262733, -0.391918, 0.536369, -0.598134, -0.043687, 0.327534, -0.492104, -0.213563, 0.013435, -0.137145, -0.137565, -0.0921, -0.202169, 0.132549, -0.239643, -0.019518, -0.130172, -0.180063, 0.092775, -0.321197, 0.106366, 0.106366, 0.106366, 0.13053, 0.115905, 0.128368, 0.350679, 0.127958, 0.127958, 0.112571, 0.105507, 0.109153, 0.12271, 0.07585, 0.07585, 0.081776, 0.081776, 0.091762, 0.091762, 0.064334, 0.158493]"
CC[NH+]1CCC(N(C)C(=O)N2C(C)CCCC2C)CC1,"[-0.361385, 0.016213, -0.023094, -0.033479, -0.214183, 0.131257, -0.274828, -0.211861, 0.603852, -0.672485, -0.262468, 0.183528, -0.388541, -0.183064, -0.116612, -0.183064, 0.183528, -0.388541, -0.214183, -0.033479, 0.124798, 0.124798, 0.124798, 0.103064, 0.103064, 0.333367, 0.115221, 0.115221, 0.105465, 0.105465, 0.061371, 0.107639, 0.107639, 0.107639, 0.047607, 0.114133, 0.114133, 0.114133, 0.083259, 0.083259, 0.074461, 0.074461, 0.083259, 0.083259, 0.047607, 0.114133, 0.114133, 0.114133, 0.105465, 0.105465, 0.115221, 0.115221]"
COC(Cn1cnc2c([nH]c3cccc(Cl)c23)c1=O)OC,"[-0.123153, -0.340316, 0.318797, -0.123682, -0.103398, 0.192587, -0.45085, 0.154342, -0.028211, -0.285138, 0.209602, -0.207643, -0.057474, -0.200923, 0.149218, -0.131033, -0.144478, 0.46728, -0.642371, -0.334675, -0.123734, 0.098939, 0.098939, 0.098939, 0.062225, 0.11861, 0.11861, 0.133561, 0.383973, 0.141488, 0.118578, 0.134569, 0.098939, 0.098939, 0.098939]"
COC(=O)C(C)n1c(C2CCC[NH2+]2)nc2c1NCCC2,"[-0.133879, -0.241795, 0.579165, -0.5363, 0.046105, -0.370931, -0.126776, 0.199987, 0.093113, -0.181822, -0.140771, 0.013738, -0.20936, -0.55656, 0.064063, 0.17627, -0.44096, 0.027757, -0.153684, -0.159262, 0.116805, 0.116805, 0.116805, 0.123249, 0.127311, 0.127311, 0.127311, 0.13052, 0.104647, 0.104647, 0.092328, 0.092328, 0.102411, 0.102411, 0.354338, 0.354338, 0.281139, 0.070369, 0.070369, 0.082932, 0.082932, 0.085301, 0.085301]"
O=C([O-])Cn1c(=O)[nH]c(=O)c2c(C3CC3)noc12,"[-0.823485, 0.71398, -0.784073, -0.177373, -0.17806, 0.682262, -0.632421, -0.485875, 0.625677, -0.617934, -0.339755, 0.255413, -0.063814, -0.218229, -0.219972, -0.319801, -0.075144, 0.357665, 0.146005, 0.146005, 0.405545, 0.12109, 0.120573, 0.120573, 0.120573, 0.120573]"
CCOC(=O)c1cn(C)nc1S(=O)(=O)Nc1cccnc1,"[-0.364279, 0.124631, -0.277762, 0.614417, -0.601443, -0.170027, -0.053503, 0.265123, -0.273474, -0.281512, -0.027378, 1.223164, -0.623162, -0.623162, -0.547134, 0.225375, -0.140905, -0.126334, 0.077802, -0.403572, -0.002413, 0.119014, 0.119014, 0.119014, 0.071513, 0.071513, 0.192416, 0.148712, 0.148712, 0.148712, 0.359814, 0.156802, 0.133299, 0.091912, 0.105101]"
Cc1cc(F)ccc1S(=O)(=O)N1c2ccnn2C(C)CC1C,"[-0.388915, 0.227193, -0.288077, 0.348503, -0.154319, -0.228664, -0.025841, -0.220873, 1.177365, -0.601561, -0.601561, -0.368869, 0.255663, -0.362564, 0.014857, -0.44198, 0.05999, 0.163249, -0.38212, -0.241797, 0.191972, -0.396024, 0.134227, 0.134227, 0.134227, 0.172858, 0.17287, 0.138327, 0.157763, 0.131096, 0.059233, 0.12151, 0.12151, 0.12151, 0.116326, 0.116326, 0.062282, 0.123359, 0.123359, 0.123359]"
CCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,"[-0.352307, 0.032661, -0.161201, 0.513668, -0.660615, -0.18015, -0.14361, -0.070773, 0.057303, -0.139045, -0.156827, 0.164273, -0.377185, -0.156827, -0.139045, 0.479514, -0.599162, -0.019534, -0.024198, -0.157724, -0.122061, -0.19337, 0.090396, 0.106495, 0.106495, 0.106495, 0.076583, 0.076583, 0.137986, 0.137986, 0.101598, 0.101598, 0.107138, 0.110266, 0.118619, 0.118619, 0.118619, 0.110266, 0.107138, 0.13189, 0.141977, 0.132795, 0.166673]"
CCOC(=O)C(C)(c1cccnc1)[NH+]1CC[NH2+]CC1,"[-0.359843, 0.116192, -0.239557, 0.542362, -0.54386, 0.111208, -0.434921, -0.039528, -0.07414, -0.118879, 0.11835, -0.403104, 0.083751, -0.058306, -0.079302, -0.036557, -0.190512, -0.040127, -0.081558, 0.122909, 0.119885, 0.120838, 0.079061, 0.083752, 0.16019, 0.164838, 0.156915, 0.14266, 0.135069, 0.098969, 0.11576, 0.309823, 0.154319, 0.13775, 0.137408, 0.144857, 0.393673, 0.360581, 0.141048, 0.143127, 0.154377, 0.150521]"
Cc1cccc(N(Cc2ccccc2)C(=O)CO)c1,"[-0.379755, 0.181107, -0.168821, -0.067047, -0.186351, 0.165803, -0.183533, -0.059638, 0.074191, -0.145261, -0.092732, -0.107681, -0.092732, -0.145261, 0.497001, -0.63221, -0.010458, -0.593695, -0.236101, 0.121771, 0.121771, 0.121771, 0.11571, 0.107397, 0.123983, 0.097151, 0.097151, 0.107754, 0.10637, 0.104801, 0.10637, 0.107754, 0.097533, 0.097533, 0.416467, 0.131886]"
C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12,"[-0.308001, -0.069893, -0.026548, -0.128722, 0.510465, -0.582729, -0.129014, -0.06402, -0.094607, -0.035483, -0.160476, 0.165887, 0.049662, -0.126682, -0.229287, -0.125471, 0.599383, -0.579723, -0.290778, 0.125066, -0.362004, 0.208191, 0.141638, 0.141638, 0.114126, 0.111187, 0.111187, 0.127146, 0.127992, 0.131921, 0.139222, 0.074508, 0.074508, 0.119904, 0.119904, 0.119904]"
CC(C(=O)N1CCCS1(=O)=O)[NH+]1CCCCCC1,"[-0.393782, 0.04737, 0.521705, -0.579777, -0.324435, -0.024277, -0.114993, -0.331939, 1.254262, -0.629559, -0.629559, -0.035415, -0.040531, -0.148504, -0.130547, -0.130547, -0.148504, -0.040531, 0.147444, 0.147444, 0.147444, 0.13408, 0.109177, 0.109177, 0.113874, 0.113874, 0.202292, 0.202292, 0.329299, 0.112369, 0.112369, 0.094842, 0.094842, 0.073581, 0.073581, 0.073581, 0.073581, 0.094842, 0.094842, 0.112369, 0.112369]"
CCC1(C(=O)[O-])CC2(CCN(C(=O)OC(C)(C)C)CC2)C[NH2+]1,"[-0.321761, -0.141239, 0.12706, 0.652046, -0.763146, -0.785423, -0.250411, 0.14146, -0.211006, -0.0016, -0.243891, 0.687546, -0.687961, -0.353098, 0.453981, -0.431385, -0.431385, -0.431385, -0.0016, -0.211006, -0.058079, -0.224195, 0.108196, 0.108196, 0.108196, 0.093351, 0.093351, 0.10458, 0.10458, 0.100355, 0.100355, 0.07656, 0.07656, 0.125142, 0.125142, 0.125142, 0.125142, 0.125142, 0.125142, 0.125142, 0.125142, 0.125142, 0.07656, 0.07656, 0.100355, 0.100355, 0.11473, 0.11473, 0.351318, 0.351318]"
COc1ccc(F)c(NC(N)=O)c1Br,"[-0.127793, -0.231642, 0.215175, -0.209359, -0.192469, 0.188854, -0.14158, 0.104056, -0.472447, 0.767661, -0.759615, -0.754947, -0.082449, -0.082185, 0.109772, 0.109772, 0.109772, 0.143789, 0.156397, 0.373259, 0.387989, 0.387989]"
CC(C)(C)OC(=O)N1CCOC2C(CO)CCC12,"[-0.433051, 0.455967, -0.433051, -0.433051, -0.35889, 0.697147, -0.654912, -0.265991, -0.063054, 0.049938, -0.375687, 0.129248, -0.06584, 0.107129, -0.637873, -0.148692, -0.173848, 0.070357, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.094784, 0.094784, 0.076183, 0.076183, 0.055636, 0.075297, 0.048466, 0.048466, 0.436356, 0.079134, 0.079134, 0.085736, 0.085736, 0.067219]"
CCOC(=O)C1(CC)CCCN(C(=O)OC(C)(C)C)C1,"[-0.36048, 0.120158, -0.263536, 0.593605, -0.624061, -0.010012, -0.112279, -0.329684, -0.165282, -0.138343, -0.01798, -0.215754, 0.692547, -0.674007, -0.358956, 0.454666, -0.431147, -0.431147, -0.431147, -0.054487, 0.118282, 0.118282, 0.118282, 0.072296, 0.072296, 0.081988, 0.081988, 0.108818, 0.108818, 0.108818, 0.085614, 0.085614, 0.082831, 0.082831, 0.074703, 0.074703, 0.125432, 0.125432, 0.125432, 0.125432, 0.125432, 0.125432, 0.125432, 0.125432, 0.125432, 0.076137, 0.076137]"
Cc1ccc2ccccc2c1C(O)C(C)[NH+]1CC[NH2+]CC1,"[-0.380299, 0.12895, -0.158578, -0.141386, 0.060125, -0.144801, -0.105017, -0.09421, -0.158875, 0.02996, -0.084568, 0.168968, -0.571384, 0.093342, -0.39916, -0.035065, -0.083489, -0.03796, -0.197474, -0.042395, -0.066474, 0.120204, 0.120204, 0.120204, 0.11463, 0.114662, 0.112224, 0.108426, 0.10801, 0.11897, 0.068356, 0.423694, 0.104154, 0.134351, 0.134351, 0.134351, 0.329223, 0.138578, 0.138578, 0.135004, 0.135004, 0.379721, 0.379721, 0.135004, 0.135004, 0.138578, 0.138578]"
CC(c1ccc(Cl)s1)C(C#N)[NH+]1CCOCC1,"[-0.3707, 0.007733, 0.00014, -0.151309, -0.183651, 0.049528, -0.07125, 0.038352, 0.029566, 0.284006, -0.440781, -0.025407, -0.096592, 0.037244, -0.332908, 0.037244, -0.096592, 0.124137, 0.124137, 0.124137, 0.138774, 0.143901, 0.153423, 0.177341, 0.34228, 0.145432, 0.145432, 0.09388, 0.09388, 0.09388, 0.09388, 0.145432, 0.145432]"
COCC1(c2nc(C3CCOCC3)nn2-c2ccccc2)CCC1,"[-0.133879, -0.257856, 0.023893, 0.054607, 0.271613, -0.569043, 0.334429, -0.034991, -0.194119, 0.070684, -0.365494, 0.070684, -0.194119, -0.444155, 0.070103, 0.134908, -0.157625, -0.077343, -0.091346, -0.077343, -0.157625, -0.181134, -0.128963, -0.181134, 0.090608, 0.090608, 0.090608, 0.055452, 0.055452, 0.083148, 0.092622, 0.092622, 0.064442, 0.064442, 0.064442, 0.064442, 0.092622, 0.092622, 0.138953, 0.116118, 0.114647, 0.116118, 0.138953, 0.087177, 0.087177, 0.073809, 0.073809, 0.087177, 0.087177]"
COC(C)(C)CC(C)([NH2+]C1CCCCCC1)C(=O)[O-],"[-0.122493, -0.358327, 0.402424, -0.437688, -0.437688, -0.291313, 0.192555, -0.41032, -0.280036, 0.172974, -0.195983, -0.121193, -0.124021, -0.124021, -0.121193, -0.195983, 0.63603, -0.73896, -0.79303, 0.091692, 0.091692, 0.091692, 0.12602, 0.12602, 0.12602, 0.12602, 0.12602, 0.12602, 0.103152, 0.103152, 0.131993, 0.131993, 0.131993, 0.352609, 0.352609, 0.082256, 0.092191, 0.092191, 0.071482, 0.071482, 0.068156, 0.068156, 0.068156, 0.068156, 0.071482, 0.071482, 0.092191, 0.092191]"
COc1ccc(-c2coc(=Nc3ccccc3)n2-c2ccccc2)cc1,"[-0.128342, -0.246488, 0.271158, -0.224343, -0.095855, 0.008289, 0.071752, -0.082117, -0.195897, 0.516937, -0.631682, 0.264854, -0.204718, -0.09011, -0.137446, -0.09011, -0.204718, -0.184751, 0.185204, -0.169934, -0.080951, -0.105106, -0.080951, -0.169934, -0.095855, -0.224343, 0.106741, 0.106741, 0.106741, 0.134022, 0.117949, 0.16891, 0.117378, 0.106504, 0.103476, 0.106504, 0.117378, 0.123649, 0.113298, 0.107247, 0.113298, 0.123649, 0.117949, 0.134022]"
O=C1c2ccccc2CN1C(CO)c1ccccc1,"[-0.659434, 0.499051, -0.109674, -0.081534, -0.106623, -0.071238, -0.140662, 0.087515, -0.083847, -0.19889, 0.042147, 0.077971, -0.610009, 0.044151, -0.142885, -0.094566, -0.103398, -0.094566, -0.142885, 0.115102, 0.115823, 0.11368, 0.124233, 0.112187, 0.112187, 0.084919, 0.069039, 0.069039, 0.438325, 0.106359, 0.108432, 0.105264, 0.108432, 0.106359]"
CC1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O,"[-0.343063, -0.081055, -0.226331, 0.168158, -0.475157, 0.051847, -0.138017, -0.199155, 1.289212, -0.83153, -0.637379, -0.637379, 0.255305, -0.233116, 1.12405, -0.648953, -0.648953, 0.133506, 0.133506, 0.133506, 0.164417, 0.132728, 0.132728, 0.137943, 0.404372, 0.404372, 0.404372, 0.191629, 0.419218, 0.419218]"
C[C@@H]1CCCC[N@H+]1Cc1ccccc1C[NH+]=C(N)N,"[-0.401219, 0.144715, -0.186548, -0.126364, -0.143758, -0.045378, -0.000896, -0.093557, 0.024042, -0.145254, -0.088509, -0.084661, -0.137849, 0.031274, -0.028306, -0.421485, 0.677702, -0.722522, -0.703668, 0.127145, 0.128307, 0.137262, 0.081168, 0.089952, 0.103208, 0.086385, 0.077359, 0.094126, 0.085935, 0.099123, 0.111828, 0.324911, 0.125799, 0.117853, 0.133655, 0.113353, 0.112662, 0.118022, 0.10388, 0.09116, 0.358627, 0.406099, 0.416422, 0.421216, 0.386785]"
COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl,"[-0.123431, -0.239732, 0.600819, -0.563598, -0.150956, 0.23796, -0.147613, -0.097881, -0.121883, 1.244656, -0.611645, -0.611645, -0.538557, 0.348778, -0.09519, -0.369456, 0.262899, -0.386928, -0.157097, -0.036272, 0.11767, 0.11767, 0.11767, 0.202419, 0.16907, 0.38917, 0.147703, 0.147703, 0.147703]"
CC(C)(C(=O)[O-])C(C)(C)c1nc(CC(=O)[O-])cs1,"[-0.363544, 0.051681, -0.363544, 0.676159, -0.80759, -0.830178, 0.143462, -0.378498, -0.378498, 0.184436, -0.453185, 0.248807, -0.336988, 0.75273, -0.872682, -0.783508, -0.287339, 0.040135, 0.108675, 0.108675, 0.108675, 0.108675, 0.108675, 0.108675, 0.112887, 0.112887, 0.112887, 0.112887, 0.112887, 0.112887, 0.131428, 0.131428, 0.165917]"
c1ccc2c(c1)CC[NH+]1CCC([NH+]3CC[NH2+]CC3)C21,"[-0.099237, -0.095154, -0.141841, -0.004508, 0.06594, -0.149745, -0.203628, -0.035088, 0.017081, -0.035955, -0.212994, 0.068712, -0.041915, -0.091861, -0.040886, -0.203557, -0.040886, -0.091861, 0.016588, 0.111277, 0.109172, 0.11474, 0.11747, 0.115191, 0.115191, 0.117392, 0.117392, 0.3456, 0.122062, 0.122062, 0.133527, 0.133527, 0.127924, 0.332067, 0.15459, 0.15459, 0.139551, 0.139551, 0.383243, 0.383243, 0.139551, 0.139551, 0.15459, 0.15459, 0.143148]"
c1cncc(CNc2ncccc2C2=NCCCN2)c1,"[-0.138229, 0.100925, -0.428942, 0.055684, 0.036387, -0.007237, -0.390329, 0.37549, -0.486676, 0.115224, -0.199962, -0.048143, -0.163071, 0.383859, -0.579191, 0.047027, -0.180067, 0.040963, -0.423049, -0.074566, 0.127699, 0.095505, 0.10185, 0.073913, 0.073913, 0.259568, 0.086158, 0.123192, 0.120161, 0.062951, 0.062951, 0.086532, 0.086532, 0.065722, 0.065722, 0.343797, 0.127735]"
CC(C)[NH+]1CC2CN(S(C)(=O)=O)CC(C1)C2(O)C(F)(F)F,"[-0.397747, 0.206831, -0.397747, -0.07302, -0.08902, -0.056231, -0.04571, -0.333246, 1.26392, -0.563628, -0.657353, -0.657353, -0.04571, -0.056231, -0.08902, 0.110508, -0.558975, 0.691052, -0.238936, -0.238936, -0.238936, 0.130321, 0.130321, 0.130321, 0.087765, 0.130321, 0.130321, 0.130321, 0.332166, 0.138977, 0.138977, 0.117567, 0.103398, 0.103398, 0.216463, 0.216463, 0.216463, 0.103398, 0.103398, 0.117567, 0.138977, 0.138977, 0.409611]"
C=CCn1c(SCC(=O)C2=NC=CC2)nnc1C1=C(C)OCC1,"[-0.322769, -0.059259, -0.032517, -0.068866, 0.212492, -0.047033, -0.293324, 0.465581, -0.445861, 0.184071, -0.418077, 0.005759, -0.127038, -0.226953, -0.372136, -0.39002, 0.295493, -0.209389, 0.302956, -0.417143, -0.297505, 0.084155, -0.161094, 0.141948, 0.141948, 0.109826, 0.10268, 0.10268, 0.184014, 0.184014, 0.120313, 0.134296, 0.164233, 0.164233, 0.146759, 0.146759, 0.146759, 0.077444, 0.077444, 0.096563, 0.096563]"
CC(C)(C)c1cc2nnc3c(F)c(N)ccc3n2n1,"[-0.381816, 0.222505, -0.381816, -0.381816, 0.178148, -0.339122, 0.22118, -0.239445, -0.199776, 0.006089, 0.114637, -0.129915, 0.188078, -0.657738, -0.137886, -0.172702, 0.106071, 0.128908, -0.353207, 0.112629, 0.112629, 0.112629, 0.112629, 0.112629, 0.112629, 0.112629, 0.112629, 0.112629, 0.177024, 0.365194, 0.365194, 0.154185, 0.134362]"
CCCCN(C)C(=O)c1onc(S(=O)(=O)C2CC2)c1N,"[-0.32527, -0.068636, -0.154244, -0.024569, -0.117527, -0.225895, 0.453802, -0.648615, -0.071504, 0.000562, -0.17243, -0.099944, 1.124408, -0.639933, -0.610785, -0.212906, -0.177073, -0.186294, 0.228682, -0.594567, 0.098595, 0.0987, 0.096321, 0.066892, 0.064967, 0.079557, 0.076538, 0.081203, 0.073382, 0.124833, 0.11086, 0.107492, 0.178677, 0.132682, 0.143028, 0.124266, 0.141161, 0.354544, 0.369037]"
Cc1ccccc1NC(=O)C(C#N)=NNc1[nH]cnc1C(N)=O,"[-0.365421, 0.084114, -0.156936, -0.099326, -0.104358, -0.181569, 0.167975, -0.404214, 0.519163, -0.630724, -0.024054, 0.293323, -0.442781, -0.079749, -0.152593, 0.248882, -0.291086, 0.185361, -0.475328, -0.085887, 0.600118, -0.680699, -0.697358, 0.118766, 0.123171, 0.118951, 0.114701, 0.108857, 0.110861, 0.131476, 0.336543, 0.300277, 0.380131, 0.145249, 0.403825, 0.38034]"
O=C1c2oc3c(C)c(O)c(OC)cc3c2C(=O)C=C1C,"[-0.493364, 0.366994, 0.069298, -0.145186, 0.145326, -0.034656, -0.334747, 0.18439, -0.488596, 0.13862, -0.199432, -0.131142, -0.253694, 0.007874, -0.152827, 0.499191, -0.50949, -0.266675, 0.119053, -0.373874, 0.128543, 0.122884, 0.124003, 0.445282, 0.108623, 0.108397, 0.116541, 0.137919, 0.151493, 0.136233, 0.137911, 0.135106]"
Cc1cc(C)c2c3c(sc2n1)C(=O)NC(c1cccs1)N3,"[-0.411468, 0.361273, -0.284357, 0.218527, -0.38862, -0.143425, 0.237074, -0.295248, 0.004792, 0.191269, -0.482056, 0.579401, -0.725995, -0.468723, 0.290978, -0.074765, -0.162586, -0.120843, -0.192032, 0.062117, -0.390572, 0.135131, 0.135131, 0.135131, 0.142164, 0.140019, 0.140019, 0.140019, 0.369338, 0.097794, 0.137363, 0.127383, 0.161597, 0.334173]"
O=C([O-])COc1ccccc1C1Nc2cccc3cccc(c23)N1,"[-0.815937, 0.700777, -0.819196, -0.088694, -0.246704, 0.230083, -0.230144, -0.063878, -0.137763, -0.100473, -0.095575, 0.279079, -0.477554, 0.226194, -0.246931, -0.083391, -0.210953, 0.098662, -0.210953, -0.083391, -0.246931, 0.226194, -0.129283, -0.477554, 0.106517, 0.106517, 0.117292, 0.112835, 0.109509, 0.108645, 0.025611, 0.319592, 0.125232, 0.105097, 0.108774, 0.108774, 0.105097, 0.125232, 0.319592]"
Cc1ccc2c(CS(=O)(=O)NCS(N)(=O)=O)ccc(O)c2n1,"[-0.412229, 0.34513, -0.193971, -0.059882, -0.012033, 0.045183, -0.372654, 1.253123, -0.646959, -0.646959, -0.517108, -0.177214, 1.29214, -0.784144, -0.692099, -0.692099, -0.111048, -0.240216, 0.269576, -0.553628, 0.111037, -0.480189, 0.132744, 0.132744, 0.132744, 0.138005, 0.089727, 0.177083, 0.177083, 0.388358, 0.182003, 0.182003, 0.401671, 0.401671, 0.120067, 0.148719, 0.471625]"
O=c1n(CC2CCCO2)nc(CC2CC[NH2+]CC2)n1-c1ccccc1,"[-0.619477, 0.555379, -0.039197, -0.096127, 0.198362, -0.201575, -0.149784, 0.079594, -0.389523, -0.398762, 0.32954, -0.259947, 0.057655, -0.191808, 0.002484, -0.212447, 0.002484, -0.191808, -0.218114, 0.186977, -0.176641, -0.079813, -0.104915, -0.079813, -0.176641, 0.103164, 0.103164, 0.051118, 0.08948, 0.08948, 0.084575, 0.084575, 0.054583, 0.054583, 0.122364, 0.122364, 0.058562, 0.094618, 0.094618, 0.100593, 0.100593, 0.379458, 0.379458, 0.100593, 0.100593, 0.094618, 0.094618, 0.135484, 0.115905, 0.113368, 0.115905, 0.135484]"
Cc1nc2onc(-c3ccc(F)cc3)c2c(=O)n1C(C)C(=O)[O-],"[-0.44902, 0.490384, -0.554938, 0.414174, -0.085222, -0.307894, 0.21172, 0.010868, -0.079073, -0.227522, 0.31228, -0.16496, -0.231389, -0.077627, -0.303677, 0.535518, -0.578571, -0.17119, 0.028075, -0.371327, 0.671723, -0.803023, -0.788741, 0.168919, 0.158101, 0.158809, 0.119002, 0.15377, 0.157379, 0.120022, 0.109032, 0.126996, 0.128637, 0.118764]"
S(=O)(=O)(N)c1ccc(CCNC(=S)[S-])cc1,"[1.285499, -0.676071, -0.6775, -0.839047, -0.147368, -0.075926, -0.14196, 0.1432, -0.204689, 0.032802, -0.258734, 0.425389, -0.894534, -0.806618, -0.141823, -0.073031, 0.4027, 0.411487, 0.130465, 0.133658, 0.10867, 0.108037, 0.074451, 0.074452, 0.343788, 0.133662, 0.129039]"
NC(=O)CNC(=O)c1ccc(OC(=O)c2cc3occc3s2)cc1,"[-0.696304, 0.646178, -0.709656, -0.11504, -0.36968, 0.561967, -0.690394, -0.062063, -0.094116, -0.193672, 0.269874, -0.287555, 0.610431, -0.586136, -0.172844, -0.163058, 0.175561, -0.152968, 0.068879, -0.228199, -0.046213, 0.10043, -0.193672, -0.094116, 0.390314, 0.390314, 0.122965, 0.122965, 0.339078, 0.128318, 0.149099, 0.178907, 0.147183, 0.175804, 0.149099, 0.128318]"
O=C1NC(=O)C(CN2C(=O)c3ncccc3C2)(C)N1,"[-0.694645, 0.730514, -0.507672, 0.544044, -0.557627, 0.185681, -0.087829, -0.133196, 0.46053, -0.649387, 0.068667, -0.400496, 0.098579, -0.119527, -0.072384, 0.048175, -0.08468, -0.402829, -0.511734, 0.426204, 0.118691, 0.117575, 0.105909, 0.135655, 0.139557, 0.110231, 0.129415, 0.140663, 0.133712, 0.140481, 0.387721]"
COc1ccc(-c2csc(C(C#N)C(=O)C(C)OC)n2)cc1,"[-0.134877, -0.245237, 0.26482, -0.228288, -0.102864, 0.004644, 0.192273, -0.263789, 0.092473, 0.181999, -0.196539, 0.33933, -0.470579, 0.455693, -0.455216, 0.125776, -0.402791, -0.312988, -0.131444, -0.418325, -0.102864, -0.228288, 0.107713, 0.107713, 0.107713, 0.133761, 0.114494, 0.193111, 0.215249, 0.094195, 0.138303, 0.138303, 0.138303, 0.09999, 0.09999, 0.09999, 0.114494, 0.133761]"
Cc1cc(CC(=O)N(C)C(C)C2COc3ccccc3O2)on1,"[-0.38884, 0.314126, -0.360821, 0.286102, -0.345987, 0.555574, -0.682631, -0.150344, -0.231666, 0.114257, -0.392595, 0.117898, -0.016986, -0.266873, 0.143631, -0.203826, -0.114075, -0.115746, -0.198517, 0.145159, -0.279589, -0.08557, -0.389387, 0.141943, 0.141943, 0.141943, 0.189349, 0.164458, 0.164458, 0.124645, 0.124645, 0.124645, 0.079261, 0.127973, 0.127973, 0.127973, 0.072486, 0.100988, 0.100988, 0.137329, 0.109505, 0.109505, 0.134698]"
C#CCC1(COC(=O)C2CCN(C(=O)c3ccccc3)CC2)CCC1,"[-0.441523, 0.043808, -0.167007, 0.136737, -4.3e-05, -0.270176, 0.625141, -0.615614, -0.116515, -0.161883, -0.017583, -0.152327, 0.503661, -0.698663, -0.042261, -0.123129, -0.088302, -0.098359, -0.0905, -0.121258, -0.008028, -0.161013, -0.194117, -0.126878, -0.192286, 0.277333, 0.114933, 0.114933, 0.083403, 0.083403, 0.102726, 0.100534, 0.100534, 0.082166, 0.082166, 0.121823, 0.113324, 0.111627, 0.113324, 0.121823, 0.082166, 0.082166, 0.100534, 0.100534, 0.08509, 0.08509, 0.074154, 0.074154, 0.08509, 0.08509]"
Oc1cc(Nc2ncnc3[nH]c4c(c23)CCCC4)ccc1,"[-0.573494, 0.354731, -0.345301, 0.265807, -0.356469, 0.40406, -0.495688, 0.261316, -0.570606, 0.356884, -0.343775, 0.1577, -0.066237, -0.23813, -0.143653, -0.119528, -0.113785, -0.182703, -0.262394, -0.047536, -0.290699, 0.467126, 0.121867, 0.292278, 0.077913, 0.376487, 0.081991, 0.081991, 0.07266, 0.07266, 0.073306, 0.073306, 0.09383, 0.09383, 0.125722, 0.107801, 0.136728]"
CC(C)(C)N1C2=NCCCC2N=C1C1CCC[NH2+]1,"[-0.417325, 0.373307, -0.417325, -0.417325, -0.230494, 0.317033, -0.479027, 0.017547, -0.144858, -0.145157, 0.08624, -0.525288, 0.305854, 0.068156, -0.170835, -0.140361, 0.005939, -0.194684, 0.122567, 0.122567, 0.122567, 0.122567, 0.122567, 0.122567, 0.122567, 0.122567, 0.122567, 0.067301, 0.067301, 0.080489, 0.080489, 0.084693, 0.084693, 0.096685, 0.119133, 0.103688, 0.103688, 0.099654, 0.099654, 0.101668, 0.101668, 0.357347, 0.357347]"
N#Cc1ccc(C(n2nccn2)c2ccc(C#N)cc2)cc1,"[-0.518047, 0.323991, 0.032129, -0.092487, -0.126413, 0.078054, -0.015336, 0.263594, -0.328346, -0.034633, -0.034633, -0.328346, 0.078054, -0.126413, -0.092487, 0.032129, 0.323991, -0.518047, -0.092487, -0.126413, -0.126413, -0.092487, 0.139187, 0.128926, 0.134777, 0.156907, 0.156907, 0.128926, 0.139187, 0.139187, 0.128926, 0.128926, 0.139187]"
COc1cccc2c1SCc1ccccc1C2CC(N)=O,"[-0.125369, -0.237432, 0.227901, -0.239168, -0.072937, -0.18471, 0.05957, -0.104051, -0.136647, -0.169692, 0.058823, -0.147143, -0.108055, -0.098411, -0.148538, 0.023496, -0.009529, -0.318442, 0.680277, -0.685439, -0.738585, 0.107827, 0.107827, 0.107827, 0.129068, 0.111482, 0.116342, 0.123959, 0.123959, 0.114337, 0.108871, 0.108285, 0.120207, 0.071232, 0.130382, 0.130382, 0.381049, 0.381049]"
C#CCN1CC(C)(C(C)C)N(C)c2ccc(N)cc21,"[-0.393529, -0.00466, -0.003438, -0.188669, -0.108157, 0.210563, -0.401313, 0.055251, -0.358428, -0.358428, -0.237974, -0.222981, 0.060502, -0.185614, -0.267725, 0.284022, -0.739848, -0.337972, 0.113736, 0.280479, 0.109032, 0.109032, 0.071671, 0.071671, 0.118628, 0.118628, 0.118628, 0.053877, 0.106982, 0.106982, 0.106982, 0.106982, 0.106982, 0.106982, 0.104087, 0.104087, 0.104087, 0.118783, 0.125271, 0.345741, 0.345741, 0.143325]"
Cn1c(Br)c(C2CC2)c2cc(F)ccc12,"[-0.225581, -0.00789, 0.053375, -0.053902, -0.0959, 0.001489, -0.236399, -0.236399, -0.004868, -0.278495, 0.273056, -0.178551, -0.237326, -0.152392, 0.085441, 0.121125, 0.121125, 0.121125, 0.090362, 0.108339, 0.108339, 0.108339, 0.108339, 0.143438, 0.137441, 0.126371]"
COc1cccc(OC)c1NCn1cnc2ccccc12,"[-0.123463, -0.222461, 0.186745, -0.263802, -0.061466, -0.263802, 0.186745, -0.222461, -0.123463, -0.006577, -0.46095, 0.096246, -0.075705, 0.157407, -0.57064, 0.157673, -0.167843, -0.115191, -0.104656, -0.164628, 0.086794, 0.103672, 0.103672, 0.103672, 0.127088, 0.111159, 0.127088, 0.103672, 0.103672, 0.103672, 0.296931, 0.097317, 0.097317, 0.148357, 0.123032, 0.104373, 0.1082, 0.112608]"
Nc1c(-c2ccc3c(c2)OCO3)nc2cccc(Cl)n12,"[-0.705696, 0.254641, 0.042213, 0.052539, -0.147446, -0.200708, 0.157934, 0.161727, -0.237833, -0.277448, 0.225123, -0.279764, -0.592625, 0.303851, -0.20466, -0.058808, -0.235433, 0.223043, -0.078044, -0.109806, 0.347481, 0.347481, 0.115214, 0.147355, 0.142094, 0.089732, 0.089732, 0.146108, 0.126795, 0.15521]"
Cc1noc(C)c1C[NH+]1CCC2(C1)c1ccccc1S(=O)(=O)N2C,"[-0.397346, 0.267427, -0.378125, -0.083699, 0.288736, -0.428388, -0.195388, -0.062842, 0.010825, -0.033541, -0.229056, 0.192774, -0.13164, 0.030975, -0.118965, -0.04869, -0.094427, -0.060004, -0.15491, 1.182565, -0.642181, -0.642181, -0.324003, -0.201932, 0.15119, 0.15119, 0.15119, 0.159117, 0.159117, 0.159117, 0.149221, 0.149221, 0.300812, 0.122928, 0.122928, 0.130457, 0.130457, 0.15529, 0.15529, 0.134329, 0.124407, 0.128954, 0.140402, 0.126133, 0.126133, 0.126133]"
Fc1ccc([C@H](n2cncc2)c2nnn(-c3ccccc3)c2)cc1,"[-0.171183, 0.297138, -0.225005, -0.102139, 0.021225, 0.027513, 0.015652, 0.093369, -0.544987, -0.039856, -0.117572, 0.105746, -0.29357, -0.18558, 0.150882, 0.139602, -0.175207, -0.076094, -0.104244, -0.076094, -0.175207, -0.139708, -0.102139, -0.225005, 0.149224, 0.119509, 0.138002, 0.153734, 0.129286, 0.131987, 0.133579, 0.117887, 0.112762, 0.117887, 0.133579, 0.196296, 0.119509, 0.149224]"
CC1CCCC[NH+]1C1(C[NH3+])CCCc2ccccc21,"[-0.393668, 0.154239, -0.190083, -0.131172, -0.145514, -0.038753, -0.100578, 0.167841, -0.075599, -0.412415, -0.231225, -0.117203, -0.170006, 0.096152, -0.153118, -0.077573, -0.095542, -0.12943, -0.059237, 0.124788, 0.124788, 0.124788, 0.090405, 0.102367, 0.102367, 0.081027, 0.081027, 0.096613, 0.096613, 0.119147, 0.119147, 0.311804, 0.146125, 0.146125, 0.390718, 0.390718, 0.390718, 0.12403, 0.12403, 0.081533, 0.081533, 0.093295, 0.093295, 0.114315, 0.111895, 0.113054, 0.126619]"
COC(=O)CCS(=O)(=O)Nc1ccc(N)cn1,"[-0.127892, -0.268551, 0.66642, -0.590921, -0.268609, -0.315221, 1.273385, -0.648771, -0.648771, -0.59218, 0.361291, -0.205931, -0.158608, 0.238954, -0.730982, -0.011722, -0.455254, 0.112576, 0.112576, 0.112576, 0.151624, 0.151624, 0.180416, 0.180416, 0.366999, 0.139638, 0.141195, 0.363281, 0.363281, 0.107166]"
O=C(Cn1nncc1CO)Nc1nnc(C2CCCO2)s1,"[-0.55828, 0.602736, -0.216035, 0.160397, -0.232417, -0.308482, -0.107256, 0.073485, 0.077886, -0.558007, -0.405208, 0.331718, -0.37328, -0.293283, 0.110899, 0.174179, -0.176355, -0.152476, 0.082493, -0.356624, 0.039032, 0.171788, 0.171788, 0.165767, 0.0885, 0.0885, 0.438614, 0.395709, 0.078419, 0.096816, 0.096816, 0.089952, 0.089952, 0.056129, 0.056129]"
CN(C)c1cccc(I)c1F,"[-0.226662, -0.130866, -0.226662, 0.070697, -0.171398, -0.084989, -0.124952, -0.05958, -0.076537, 0.171831, -0.132232, 0.102495, 0.102495, 0.102495, 0.102495, 0.102495, 0.102495, 0.13121, 0.117671, 0.127499]"
CC(=CC(=O)N(C)C1(C#N)CCC1)c1ccc(F)cc1,"[-0.37739, 0.165673, -0.35106, 0.565798, -0.656949, -0.166207, -0.226553, 0.206254, 0.29106, -0.502422, -0.197702, -0.122106, -0.197702, 0.03003, -0.107872, -0.230181, 0.293039, -0.172383, -0.230181, -0.107872, 0.129031, 0.129031, 0.129031, 0.160187, 0.124862, 0.124862, 0.124862, 0.114443, 0.114443, 0.088728, 0.088728, 0.114443, 0.114443, 0.119888, 0.148927, 0.148927, 0.119888]"
[NH3+]CCc1scnc1-c1ccc2c(c1)CCCC2,"[-0.449948, 0.062236, -0.187374, -0.035203, 0.050608, 0.026204, -0.425682, 0.125182, 0.034592, -0.145746, -0.146961, 0.055366, 0.066558, -0.194601, -0.160719, -0.122588, -0.120535, -0.165793, 0.400289, 0.400289, 0.400289, 0.090977, 0.090977, 0.117813, 0.117813, 0.162342, 0.114095, 0.109847, 0.113629, 0.08296, 0.08296, 0.070865, 0.070865, 0.070865, 0.070865, 0.083334, 0.083334]"
S=C(N/C=C1\C(=O)Oc2c(cccc2)C1=O)NCC=C,"[-0.616354, 0.438087, -0.273188, 0.234696, -0.324802, 0.6125, -0.583342, -0.271049, 0.270325, -0.158789, -0.058968, -0.121623, -0.03497, -0.206878, 0.46115, -0.594365, -0.289608, 0.025816, -0.062303, -0.311097, 0.332693, 0.113628, 0.113578, 0.121702, 0.11923, 0.149142, 0.356009, 0.081828, 0.085354, 0.110461, 0.137218, 0.143922]"
O=S(=O)(Cc1ccccc1)Nc1nncn1Cc1ccccc1,"[-0.614544, 1.249912, -0.614544, -0.379859, 0.113365, -0.146534, -0.094352, -0.098152, -0.094352, -0.146534, -0.595541, 0.414055, -0.413692, -0.354539, 0.102971, -0.047084, -0.078292, 0.069705, -0.148311, -0.091056, -0.104959, -0.091056, -0.148311, 0.188135, 0.188135, 0.11981, 0.110582, 0.109067, 0.110582, 0.11981, 0.409615, 0.172392, 0.118208, 0.118208, 0.1117, 0.107346, 0.109067, 0.107346, 0.1117]"
CCC(CSc1ccccc1)NC(=O)C1CCn2cncc2C1,"[-0.319174, -0.14269, 0.186502, -0.193936, -0.169458, 0.068738, -0.133179, -0.088815, -0.095849, -0.088815, -0.133179, -0.447586, 0.574796, -0.666414, -0.093983, -0.168167, -0.028211, -0.004033, 0.083193, -0.557442, -0.117425, 0.11375, -0.19286, 0.102904, 0.102904, 0.102904, 0.077404, 0.077404, 0.063475, 0.114589, 0.114589, 0.114504, 0.112624, 0.110302, 0.112624, 0.114504, 0.319969, 0.102418, 0.103846, 0.103846, 0.094964, 0.094964, 0.135608, 0.132386, 0.102752, 0.102752]"
CNC(=O)c1ncc(OC2CC2)cc1NS(C)(=O)=O,"[-0.167183, -0.33869, 0.531841, -0.700743, 0.012114, -0.362734, -0.024314, 0.249138, -0.252763, 0.156237, -0.273658, -0.259665, -0.234442, 0.205837, -0.582792, 1.337625, -0.563683, -0.667693, -0.668674, 0.107163, 0.107163, 0.107163, 0.360817, 0.115188, 0.083872, 0.130174, 0.130174, 0.130174, 0.130174, 0.1755, 0.37993, 0.215584, 0.215584, 0.215584]"
Nc1ccccc1S(=O)CCOCC(F)(F)F,"[-0.694094, 0.305418, -0.223928, -0.065813, -0.148828, -0.101314, -0.185714, 0.587533, -0.686062, -0.286641, 0.084336, -0.278606, -0.166756, 0.771604, -0.257745, -0.257745, -0.257745, 0.34128, 0.34128, 0.133123, 0.111144, 0.1103, 0.121355, 0.143098, 0.143098, 0.073172, 0.073172, 0.135538, 0.135538]"
S1C(C[N@H+]([C@H](C(=O)N)C)C)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.106568, -0.062117, -0.067313, 0.01162, 0.041282, 0.595715, -0.66726, -0.67736, -0.391629, -0.236014, 0.004649, 0.68585, -0.798281, -0.744366, -0.230471, 0.554711, -0.509859, -0.238028, 0.312451, -0.646693, -0.427126, 0.086329, 0.141558, 0.13482, 0.312988, 0.145839, 0.398294, 0.396444, 0.131947, 0.154927, 0.136967, 0.131093, 0.146286, 0.144479, 0.14679, 0.058041, 0.433455, 0.12724, 0.128508, 0.129453, 0.111347]"
[NH3+]C(c1ccc(Cl)c(I)c1)C(F)(F)F,"[-0.432873, -0.033633, 0.043908, -0.132477, -0.06395, 0.126706, -0.104003, -0.06395, -0.057848, -0.132477, 0.720071, -0.238146, -0.238146, -0.238146, 0.405413, 0.405413, 0.405413, 0.183671, 0.148202, 0.14865, 0.148202]"
CN1C(=O)C(C)(C)c2cc(Br)cnc21,"[-0.201857, -0.131491, 0.494915, -0.593044, 0.099143, -0.370979, -0.370979, -0.049508, -0.11051, 0.044195, -0.124416, 0.049117, -0.423766, 0.286213, 0.123748, 0.123748, 0.123748, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.155338, 0.115627]"
CCC(C)C(NC(=O)C(C)(C)[NH+]1CC(C)CC(C)C1)C(=O)[O-],"[-0.325381, -0.103659, 0.04321, -0.361172, -0.006372, -0.378229, 0.483223, -0.610991, 0.197336, -0.419729, -0.419729, -0.056674, -0.082809, 0.061124, -0.367365, -0.202891, 0.061124, -0.367365, -0.082809, 0.686484, -0.785999, -0.815802, 0.099166, 0.099166, 0.099166, 0.069586, 0.069586, 0.057117, 0.107767, 0.107767, 0.107767, 0.078028, 0.308505, 0.147636, 0.147636, 0.147636, 0.147636, 0.147636, 0.147636, 0.29464, 0.118498, 0.118498, 0.070779, 0.113467, 0.113467, 0.113467, 0.087023, 0.087023, 0.070779, 0.113467, 0.113467, 0.113467, 0.118498, 0.118498]"
COc1ccccc1-c1noc(-c2oc(C)nc2C)n1,"[-0.130993, -0.224865, 0.253328, -0.239311, -0.044812, -0.13666, -0.080967, -0.110366, 0.347339, -0.335078, -0.073408, 0.371505, -0.012039, -0.198711, 0.520817, -0.460092, -0.552185, 0.268048, -0.388174, -0.522882, 0.110112, 0.110112, 0.110112, 0.136531, 0.116719, 0.115525, 0.111343, 0.168735, 0.168735, 0.168735, 0.144282, 0.144282, 0.144282]"
CCCC(C)C1(CC)C(=O)N=C(Nc2cccc(OC)c2)[NH+]=C1O,"[-0.326167, -0.070659, -0.175222, 0.063203, -0.380398, -0.154253, -0.091367, -0.330746, 0.576957, -0.598191, -0.597004, 0.59263, -0.356945, 0.258217, -0.226174, -0.037386, -0.249656, 0.283131, -0.243115, -0.133137, -0.322107, -0.424625, 0.609291, -0.404997, 0.099604, 0.099604, 0.099604, 0.067375, 0.067375, 0.078974, 0.078974, 0.075823, 0.120133, 0.120133, 0.120133, 0.100634, 0.100634, 0.111147, 0.111147, 0.111147, 0.3973, 0.114753, 0.115222, 0.134573, 0.108487, 0.108487, 0.108487, 0.165026, 0.414592, 0.509354]"
S(Cc1oc(C)cc1C([O-])=O)Cc1oc(C)c(C([O-])=O)c1,"[-0.166947, -0.210978, 0.249562, -0.211688, 0.272633, -0.40645, -0.295516, -0.20778, 0.715728, -0.841276, -0.816555, -0.212467, 0.225265, -0.227791, 0.312006, -0.408761, -0.223766, 0.719165, -0.844598, -0.823986, -0.25809, 0.126277, 0.127666, 0.133387, 0.132071, 0.143319, 0.153971, 0.135143, 0.138182, 0.13621, 0.136013, 0.144302, 0.15575]"
CCN(C)S(=O)(=O)NC1(C)Cc2ccccc2C1,"[-0.348711, 0.038882, -0.285031, -0.21673, 1.275969, -0.656021, -0.656021, -0.595714, 0.362675, -0.422003, -0.250623, 0.065508, -0.157372, -0.115417, -0.115417, -0.157372, 0.065508, -0.250623, 0.114139, 0.114139, 0.114139, 0.073431, 0.073431, 0.114021, 0.114021, 0.114021, 0.36289, 0.12084, 0.12084, 0.12084, 0.107706, 0.107706, 0.111673, 0.103794, 0.103794, 0.111673, 0.107706, 0.107706]"
O=c1c(N2CCOCC2)nnc2sc3ccccc3n12,"[-0.51835, 0.452655, 0.179432, -0.107166, -0.073233, 0.042017, -0.350296, 0.042017, -0.073233, -0.29498, -0.347348, 0.245684, 0.041802, -0.011811, -0.121787, -0.084288, -0.087903, -0.158068, 0.150776, -0.127335, 0.090277, 0.090277, 0.07904, 0.07904, 0.07904, 0.07904, 0.090277, 0.090277, 0.142663, 0.123949, 0.122546, 0.134988]"
O=C([O-])Cc1cc(-c2c(F)cccc2Cl)no1,"[-0.836772, 0.75912, -0.811257, -0.360493, 0.305939, -0.350864, 0.223429, -0.143017, 0.290107, -0.149252, -0.236542, -0.02843, -0.191616, 0.146606, -0.101547, -0.343279, -0.07578, 0.146785, 0.146785, 0.18143, 0.155193, 0.128898, 0.144555]"
s1c(/N=C/C2C(=O)CCCC2=O)c(C(=O)OCC)cc1CC,"[0.01271, 0.166347, -0.365487, 0.228229, -0.302646, 0.546757, -0.529763, -0.277926, -0.087267, -0.277926, 0.546757, -0.529763, -0.181777, 0.609463, -0.610048, -0.279243, 0.120908, -0.366281, -0.206332, 0.052309, -0.101102, -0.32106, 0.089483, 0.214844, 0.130056, 0.130056, 0.094887, 0.094887, 0.130056, 0.130056, 0.069139, 0.069139, 0.118744, 0.118744, 0.118744, 0.145428, 0.093571, 0.093571, 0.10391, 0.10391, 0.10391]"
O=C1c2ccccc2OCC12CC2c1ccccc1F,"[-0.570104, 0.451431, -0.179771, -0.058663, -0.135574, -0.034428, -0.222919, 0.274004, -0.254544, 0.025563, -0.034856, -0.257505, -0.049844, -0.029588, -0.1199, -0.122606, -0.067937, -0.233989, 0.244421, -0.155795, 0.112171, 0.114676, 0.119245, 0.143956, 0.088229, 0.088229, 0.138681, 0.138681, 0.102811, 0.117949, 0.11116, 0.110875, 0.14594]"
O=c1on(C(=O)N2CCCCC2)c(C)c1CC(C)C,"[-0.605821, 0.550067, -0.219794, -0.096646, 0.562901, -0.660149, -0.138514, -0.023018, -0.142414, -0.12231, -0.142414, -0.023018, 0.228759, -0.405608, -0.185458, -0.154395, 0.129271, -0.366856, -0.366856, 0.085597, 0.085597, 0.086917, 0.086917, 0.072123, 0.072123, 0.086917, 0.086917, 0.085597, 0.085597, 0.161158, 0.161158, 0.161158, 0.094596, 0.094596, 0.044006, 0.105217, 0.105217, 0.105217, 0.105217, 0.105217, 0.105217]"
Cc1ncc2ccccc2c1I,"[-0.401568, 0.283905, -0.432737, 0.088744, 0.018926, -0.121888, -0.093866, -0.059896, -0.142315, 0.072917, -0.102068, -0.060314, 0.129615, 0.129615, 0.129615, 0.100929, 0.124228, 0.117101, 0.117018, 0.102039]"
O=S(=O)(c1ccc(F)cc1)n1nc(C(F)(F)F)c2cnccc12,"[-0.522308, 1.121541, -0.522308, -0.157506, -0.033385, -0.212287, 0.340465, -0.153793, -0.212287, -0.033385, -0.092134, -0.229445, -0.048066, 0.756214, -0.242204, -0.242204, -0.242204, -0.062349, 0.104928, -0.412777, 0.114488, -0.210856, 0.177641, 0.143944, 0.174373, 0.174373, 0.143944, 0.112781, 0.109641, 0.155168]"
F[C@@H]1[C@@H](n2c3ncnc(NN)c3nc2)O[C@H](CO)C1,"[-0.213921, 0.186623, 0.222759, -0.119181, 0.273417, -0.512854, 0.281585, -0.532809, 0.344505, -0.204321, -0.587748, -0.017, -0.475857, 0.158041, -0.35147, 0.198524, 0.062269, -0.622625, -0.288682, 0.082577, 0.089592, 0.089762, 0.319647, 0.30422, 0.30422, 0.145527, 0.04474, 0.062838, 0.062838, 0.445752, 0.123516, 0.123516]"
FC(F)(F)c1cc(NCCn2ncnn2)nc(-c2cccnc2)n1,"[-0.24559, 0.732407, -0.246823, -0.24364, 0.112058, -0.295984, 0.447993, -0.347471, 0.000373, -0.117092, 0.285431, -0.342966, 0.136934, -0.316219, -0.151753, -0.534481, 0.41257, -0.048955, -0.048754, -0.136215, 0.113868, -0.415227, 0.088544, -0.476422, 0.174311, 0.356819, 0.102043, 0.102043, 0.137383, 0.137383, 0.178558, 0.124273, 0.134832, 0.095361, 0.094405]"
CCC(C)(CNS(=O)(=O)c1ccc(C(F)(F)F)nc1)C(C)O,"[-0.327869, -0.129824, 0.083728, -0.380241, -0.02164, -0.521463, 1.210858, -0.633491, -0.633491, -0.14066, -0.008636, -0.118882, 0.060752, 0.733882, -0.2462, -0.2462, -0.2462, -0.33222, 0.126051, 0.260594, -0.413145, -0.644966, 0.106811, 0.106811, 0.106811, 0.084365, 0.084365, 0.11352, 0.11352, 0.11352, 0.068149, 0.068149, 0.350976, 0.160502, 0.174233, 0.104652, 0.045427, 0.11864, 0.11864, 0.11864, 0.411529]"
COc1nccn(-c2cccc(Cl)c2C)c1=O,"[-0.12629, -0.213574, 0.294152, -0.402539, -0.006152, -0.048882, -0.075321, 0.114472, -0.167395, -0.066236, -0.160268, 0.10081, -0.121166, 0.047317, -0.370729, 0.411581, -0.630674, 0.113103, 0.113103, 0.113103, 0.123198, 0.15641, 0.142026, 0.126292, 0.142695, 0.130322, 0.130322, 0.130322]"
Cc1cc2c(cc1Br)C(C)(O)OC2(C)C,"[-0.37203, 0.124518, -0.172248, -0.010568, -0.058409, -0.152402, 0.044422, -0.131372, 0.548996, -0.474148, -0.695871, -0.43521, 0.371781, -0.427041, -0.427041, 0.124133, 0.124133, 0.124133, 0.129662, 0.135304, 0.137717, 0.137717, 0.137717, 0.456581, 0.126588, 0.126588, 0.126588, 0.126588, 0.126588, 0.126588]"
O=C1c2ccccc2NC(C2CCOC2)N1C1CC1,"[-0.674224, 0.512034, -0.171029, -0.075846, -0.137905, -0.059892, -0.199231, 0.245141, -0.466382, 0.225916, -0.06388, -0.188261, 0.082218, -0.366417, 0.041559, -0.239302, 0.107028, -0.248031, -0.248031, 0.107657, 0.111542, 0.111505, 0.128848, 0.330702, 0.03933, 0.083738, 0.094125, 0.094125, 0.058763, 0.058763, 0.067866, 0.067866, 0.067691, 0.125504, 0.125504, 0.125504, 0.125504]"
N#CCC1=C2C=CC(OCc3ccccc3)=CC2N=C1,"[-0.559206, 0.391124, -0.209628, 0.002552, 0.026359, -0.121835, -0.15048, 0.244671, -0.268069, 0.023055, 0.05562, -0.146486, -0.094484, -0.100525, -0.094484, -0.146486, -0.319925, 0.145577, -0.496044, 0.09336, 0.174727, 0.174727, 0.12833, 0.141158, 0.084201, 0.084201, 0.114073, 0.107339, 0.107732, 0.107339, 0.114073, 0.140005, 0.117692, 0.129742]"
[O-][N+](=O)c1cc(NC(=O)N2N(C(=O)[C@H]3[NH2+]CCC3)CCC2)ccc1,"[-0.422738, 0.600428, -0.424112, 0.066982, -0.216865, 0.271553, -0.42842, 0.620594, -0.585987, -0.210583, -0.090302, 0.447489, -0.594084, 0.043171, -0.192441, 0.008018, -0.143668, -0.172868, -0.041301, -0.152039, -0.030924, -0.158388, -0.060437, -0.138991, 0.169321, 0.370538, 0.135483, 0.339977, 0.374812, 0.104555, 0.105189, 0.08938, 0.106328, 0.103459, 0.10355, 0.094603, 0.096109, 0.10736, 0.098557, 0.114919, 0.08816, 0.133307, 0.132312, 0.137994]"
COCC(C)([NH2+]Cc1ccc(F)cc1)C(=O)OC,"[-0.137068, -0.222763, -0.028101, 0.142572, -0.418964, -0.23095, -0.057422, 0.04294, -0.110618, -0.230963, 0.302677, -0.168645, -0.230963, -0.110618, 0.553072, -0.543152, -0.216353, -0.136458, 0.095305, 0.095305, 0.095305, 0.094813, 0.094813, 0.149353, 0.149353, 0.149353, 0.351646, 0.351646, 0.120977, 0.120977, 0.134608, 0.149528, 0.149528, 0.134608, 0.121553, 0.121553, 0.121553]"
[NH3+]CCc1nc2cc(Br)c(Cl)c(Cl)c2o1,"[-0.43915, 0.079071, -0.289305, 0.463065, -0.499114, 0.166067, -0.186155, 0.058256, -0.088661, 0.043586, -0.072448, 0.015457, -0.049982, 0.124144, -0.21076, 0.400025, 0.400025, 0.400025, 0.093073, 0.093073, 0.164835, 0.164835, 0.170036]"
Cc1ccc2ccccc2c1Cn1ncc(N2CCC(C[NH3+])C2)cc1=O,"[-0.383338, 0.127525, -0.161906, -0.139175, 0.059962, -0.145146, -0.108493, -0.097726, -0.137063, 0.023249, -0.039525, -0.076463, 0.047296, -0.222752, -0.064034, 0.207914, -0.065668, -0.013021, -0.179483, -0.003924, 0.009081, -0.447047, -0.062248, -0.409463, 0.470739, -0.670455, 0.119491, 0.119491, 0.119491, 0.11205, 0.110591, 0.10966, 0.107603, 0.109263, 0.086222, 0.106795, 0.106795, 0.124364, 0.078409, 0.078409, 0.094371, 0.094371, 0.080134, 0.10195, 0.10195, 0.399312, 0.399312, 0.399312, 0.084862, 0.084862, 0.152093]"
CC(C)(C)OC(=O)NCc1ccsc1Br,"[-0.431537, 0.452597, -0.431537, -0.431537, -0.354918, 0.753187, -0.725376, -0.476007, 0.019292, 0.025758, -0.151839, -0.179745, 0.085024, -0.053102, -0.047079, 0.12514, 0.12514, 0.12514, 0.12514, 0.12514, 0.12514, 0.12514, 0.12514, 0.12514, 0.350408, 0.078492, 0.078492, 0.142094, 0.171077]"
O=C(N1Cc2nn3nccnc3c2C1)C1(c2ccccc2)CCCC1,"[-0.652544, 0.480138, -0.162295, -0.075112, 0.198103, -0.420931, 0.242292, -0.217616, 0.015245, 0.100291, -0.346987, 0.212325, -0.144478, -0.007191, 0.007819, 0.062611, -0.152247, -0.1007, -0.116288, -0.1007, -0.152247, -0.170975, -0.120162, -0.120162, -0.170975, 0.118781, 0.118781, 0.1483, 0.137416, 0.09825, 0.09825, 0.112157, 0.109027, 0.104678, 0.109027, 0.112157, 0.088294, 0.088294, 0.073196, 0.073196, 0.073196, 0.073196, 0.088294, 0.088294]"
COCCC(=O)NC1C[NH+](Cc2[nH]cc(C)c(=O)c2C)CC1C(C)C,"[-0.132706, -0.316647, 0.088982, -0.32075, 0.613249, -0.674804, -0.439619, 0.132786, -0.112215, 0.057984, -0.142725, 0.153511, -0.249728, 0.025509, -0.038424, -0.346203, 0.347735, -0.683788, -0.063917, -0.354361, -0.082565, -0.074391, 0.100272, -0.371148, -0.371148, 0.094512, 0.094512, 0.094512, 0.060612, 0.060612, 0.133009, 0.133009, 0.351798, 0.068229, 0.140988, 0.140988, 0.31716, 0.155989, 0.155989, 0.366397, 0.140597, 0.117837, 0.117837, 0.117837, 0.124937, 0.124937, 0.124937, 0.113688, 0.113688, 0.085294, 0.04744, 0.109628, 0.109628, 0.109628, 0.109628, 0.109628, 0.109628]"
Cc1ccc(C)c(C([NH3+])c2nnc3sccn23)c1,"[-0.37591, 0.162025, -0.149807, -0.152028, 0.114928, -0.384919, -0.042352, 0.091429, -0.443214, 0.203294, -0.320152, -0.388227, 0.202162, 0.119904, -0.197918, -0.015116, -0.028445, -0.201105, 0.12106, 0.12106, 0.12106, 0.114758, 0.114226, 0.127917, 0.127917, 0.127917, 0.136627, 0.399487, 0.399487, 0.399487, 0.211862, 0.160942, 0.121643]"
FC(F)(F)C(=O)N(C(C#CC[N+](C)(C)C)C)C,"[-0.231533, 0.682293, -0.227632, -0.22865, 0.325845, -0.572759, -0.067054, 0.198771, -0.127061, -0.097262, -0.046506, 0.267718, -0.276965, -0.277698, -0.286012, -0.38572, -0.252728, 0.106706, 0.162551, 0.162723, 0.138135, 0.15711, 0.157449, 0.156104, 0.156417, 0.142565, 0.15616, 0.155406, 0.156129, 0.138837, 0.127774, 0.133031, 0.130078, 0.139046, 0.126733]"
IC[C@]1(C)OO[C@]2(OC)C[C@@H](C1)CCC2,"[-0.106223, -0.230767, 0.339431, -0.432283, -0.21302, -0.253156, 0.429009, -0.384809, -0.108132, -0.30455, 0.066162, -0.263392, -0.16367, -0.102572, -0.260098, 0.138568, 0.144816, 0.12827, 0.133909, 0.13318, 0.094264, 0.096556, 0.110441, 0.120929, 0.114479, 0.053651, 0.097836, 0.104122, 0.075026, 0.076255, 0.080438, 0.065434, 0.111489, 0.108406]"
Cc1nc(NC2CCOC2c2ccc(Cl)cc2)nc(N(C)C)n1,"[-0.439911, 0.547442, -0.618796, 0.593381, -0.421281, 0.124948, -0.21534, 0.084837, -0.356158, 0.111332, 0.035375, -0.121775, -0.156571, 0.149127, -0.15877, -0.156571, -0.121775, -0.654469, 0.534185, -0.072844, -0.214992, -0.214992, -0.641675, 0.144104, 0.144104, 0.144104, 0.34605, 0.059081, 0.103796, 0.103796, 0.057974, 0.057974, 0.074437, 0.118155, 0.132797, 0.132797, 0.118155, 0.107994, 0.107994, 0.107994, 0.107994, 0.107994, 0.107994]"
O=C1NC(=O)C(CC(C)(C)C)(CCCCC)C(=O)N1,"[-0.657035, 0.750845, -0.509749, 0.589051, -0.549159, -0.100244, -0.207572, 0.275135, -0.390588, -0.390588, -0.390588, -0.157053, -0.141518, -0.120059, -0.074736, -0.326871, 0.589051, -0.549159, -0.509749, 0.412324, 0.095735, 0.095735, 0.109846, 0.109846, 0.109846, 0.109846, 0.109846, 0.109846, 0.109846, 0.109846, 0.109846, 0.087439, 0.087439, 0.070526, 0.070526, 0.069238, 0.069238, 0.063079, 0.063079, 0.095097, 0.095097, 0.095097, 0.412324]"
Br[C@]12C(=O)c3c(OC)ccc(OC)c3C(=O)[C@@H]1C2,"[-0.120591, 0.038142, 0.434463, -0.515495, -0.167693, 0.254866, -0.204601, -0.139401, -0.166008, -0.164568, 0.252695, -0.20392, -0.139401, -0.171142, 0.485061, -0.544245, -0.195065, -0.20573, 0.111629, 0.111629, 0.111629, 0.151632, 0.151632, 0.111629, 0.111629, 0.111629, 0.182935, 0.158331, 0.158331]"
N#Cc1cn(Nc2ccc(Cl)cc2)c(=O)[nH]c1=O,"[-0.501939, 0.348003, -0.203043, 0.086611, 0.009024, -0.327973, 0.19574, -0.178488, -0.141396, 0.130991, -0.158626, -0.141396, -0.178488, 0.650663, -0.621271, -0.457005, 0.593268, -0.616271, 0.204653, 0.340884, 0.14059, 0.136815, 0.136815, 0.14059, 0.411251]"
Cc1nn(-c2ccc3nncn3n2)c2c1C(c1ccccc1)CC(=O)N2,"[-0.380203, 0.269744, -0.484574, 0.022925, 0.303958, -0.186661, -0.077982, 0.245412, -0.386003, -0.29964, 0.06336, 0.160294, -0.323377, 0.2454, -0.201923, 0.027506, 0.076081, -0.150968, -0.089999, -0.111756, -0.089999, -0.150968, -0.30815, 0.649171, -0.652652, -0.40659, 0.133627, 0.133627, 0.133627, 0.195357, 0.183914, 0.191363, 0.081435, 0.10912, 0.106085, 0.106821, 0.106085, 0.10912, 0.14316, 0.14316, 0.36109]"
O=C(OC1C(C(=O)N(OC)C)C2[NH+](C)C(C1)CC2)c1ccccc1,"[-0.594416, 0.606674, -0.297181, 0.203308, -0.238843, 0.481128, -0.567505, 0.007201, -0.206138, -0.156214, -0.270753, 0.101291, 0.019607, -0.252954, 0.115647, -0.264908, -0.186599, -0.186767, -0.081442, -0.088751, -0.096577, -0.068052, -0.096069, -0.089588, 0.060805, 0.145432, 0.122576, 0.100214, 0.103945, 0.142896, 0.138835, 0.124312, 0.114606, 0.328868, 0.144821, 0.15004, 0.152794, 0.106615, 0.125137, 0.128612, 0.118357, 0.100048, 0.107245, 0.109703, 0.113878, 0.118412, 0.1158, 0.118016, 0.115932]"
C[NH+](Cc1ccc(C#N)o1)C1C2CCOC2C1(C)C,"[-0.25561, 0.040033, -0.137343, 0.22692, -0.217469, -0.159757, 0.146697, 0.277242, -0.456935, -0.176341, 0.008559, -0.103062, -0.190579, 0.075005, -0.386181, 0.119971, 0.156009, -0.398247, -0.398247, 0.150546, 0.150546, 0.150546, 0.33469, 0.160766, 0.160766, 0.190927, 0.184736, 0.119995, 0.098328, 0.095799, 0.095799, 0.07127, 0.07127, 0.055893, 0.12291, 0.12291, 0.12291, 0.12291, 0.12291, 0.12291]"
CC1CC(C)(C)CC(C[NH3+])([NH+](C)Cc2cccs2)C1,"[-0.360926, 0.089512, -0.221946, 0.244644, -0.394859, -0.394859, -0.277378, 0.204897, -0.063372, -0.422182, -0.023304, -0.244824, -0.090117, -0.000408, -0.157232, -0.116251, -0.181253, 0.056999, -0.271603, 0.107425, 0.107425, 0.107425, 0.055602, 0.084816, 0.084816, 0.114406, 0.114406, 0.114406, 0.114406, 0.114406, 0.114406, 0.11298, 0.11298, 0.13309, 0.13309, 0.39465, 0.39465, 0.39465, 0.315895, 0.147033, 0.147033, 0.147033, 0.145679, 0.145679, 0.133383, 0.133362, 0.164697, 0.117314, 0.117314]"
COC(=O)c1cc(OC)c(OC)c(OC)c1-n1c(C)ccc1C,"[-0.134572, -0.234095, 0.633122, -0.586995, -0.097965, -0.267046, 0.189609, -0.188592, -0.131739, 0.02543, -0.222398, -0.1377, 0.117863, -0.181964, -0.126218, 0.034289, -0.109198, 0.170355, -0.388016, -0.315576, -0.315576, 0.170355, -0.388016, 0.117342, 0.117342, 0.117342, 0.148758, 0.111718, 0.111718, 0.111718, 0.100991, 0.100991, 0.100991, 0.103137, 0.103137, 0.103137, 0.125484, 0.125484, 0.125484, 0.141709, 0.141709, 0.125484, 0.125484, 0.125484]"
Cc1cc(C)c(S(=O)(=O)NCC2CC2)c(C)c1NS(C)(=O)=O,"[-0.37473, 0.13288, -0.220849, 0.188889, -0.390406, -0.255257, 1.223829, -0.650159, -0.641386, -0.565384, 0.025677, -0.020463, -0.241462, -0.238651, 0.119997, -0.380128, 0.100331, -0.567638, 1.336566, -0.567064, -0.689277, -0.666038, 0.1265, 0.1265, 0.1265, 0.130632, 0.129962, 0.129962, 0.129962, 0.347923, 0.067114, 0.067114, 0.086143, 0.113314, 0.113314, 0.113314, 0.113314, 0.130865, 0.130865, 0.130865, 0.380835, 0.215242, 0.215242, 0.215242]"
COc1ccc2c(c1)=CC(C(=O)N(C)c1ccccc1Cl)N=2,"[-0.130229, -0.219625, 0.25707, -0.133056, -0.147044, 0.247971, 0.057628, -0.305236, -0.165122, 0.022264, 0.503368, -0.643144, -0.145247, -0.207367, 0.093089, -0.14736, -0.087344, -0.069664, -0.148669, 0.075624, -0.099251, -0.516802, 0.108821, 0.108821, 0.108821, 0.147221, 0.133314, 0.141996, 0.15161, 0.120584, 0.121948, 0.121948, 0.121948, 0.144963, 0.115215, 0.120942, 0.139993]"
CC1(C)CC(=O)c2c(Br)cccc2O1,"[-0.432242, 0.410208, -0.432242, -0.37169, 0.521518, -0.56243, -0.227454, 0.138008, -0.117362, -0.18826, -0.010387, -0.225478, 0.298526, -0.296129, 0.132287, 0.132287, 0.132287, 0.132287, 0.132287, 0.132287, 0.150272, 0.150272, 0.133516, 0.123827, 0.143808]"
Fc1c(NO)nc(=O)n([C@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.123372, 0.0799, 0.314831, -0.179936, -0.455295, -0.611225, 0.656307, -0.707351, -0.135695, 0.301665, -0.351764, 0.124144, 0.050329, -0.626249, 0.237168, -0.65075, -0.296282, -0.030417, 0.342965, 0.436813, 0.05769, 0.067677, 0.065692, 0.065692, 0.444238, 0.050324, 0.44909, 0.124077, 0.124077, 0.175657]"
CC(C)([NH3+])C(=O)Nc1ccc(Br)s1,"[-0.431686, 0.296059, -0.431686, -0.516416, 0.498127, -0.623743, -0.360964, 0.155561, -0.222566, -0.146518, -0.010854, -0.058706, 0.047211, 0.14469, 0.14469, 0.14469, 0.14469, 0.14469, 0.14469, 0.411899, 0.411899, 0.411899, 0.384676, 0.162787, 0.154882]"
O=C(OCC1N=C(N)N2C3(N=C(N)NC13)C(O)(O)CC2)N,"[-0.751756, 0.8168, -0.348092, 0.024497, 0.13375, -0.702615, 0.54293, -0.760511, -0.262244, 0.229175, -0.763585, 0.608648, -0.731947, -0.5055, 0.054009, 0.524316, -0.655713, -0.679397, -0.275176, 0.016495, -0.758684, 0.078824, 0.082383, 0.048452, 0.372226, 0.361763, 0.377633, 0.386012, 0.347774, 0.0834, 0.466575, 0.452433, 0.113167, 0.112942, 0.081061, 0.067771, 0.409898, 0.402287]"
OCC(O)C[NH2+]Cc1cccc(Br)n1,"[-0.611701, 0.033047, 0.196051, -0.627515, -0.074087, -0.178711, -0.078535, 0.256542, -0.19753, -0.000691, -0.190204, 0.266676, -0.139092, -0.394117, 0.443479, 0.072906, 0.072906, 0.054758, 0.426256, 0.125796, 0.125796, 0.340635, 0.340635, 0.150749, 0.150749, 0.150155, 0.133486, 0.15156]"
[O-]C(=O)[C@H]1[C@@H]2Nc3c(cccc3)[C@@]23[C@H]2[N@H+](CC3)CCC[C@@]2(CC)C1,"[-0.814373, 0.720111, -0.844474, -0.165674, 0.129139, -0.525709, 0.18136, -0.035357, -0.151094, -0.108885, -0.10336, -0.181919, -0.003639, 0.010825, -0.017749, -0.039186, -0.192048, -0.047332, -0.148119, -0.186183, 0.105458, -0.143659, -0.319207, -0.189012, 0.100705, 0.049921, 0.316349, 0.128378, 0.106983, 0.108864, 0.12966, 0.1063, 0.280718, 0.124295, 0.133592, 0.106596, 0.107116, 0.115887, 0.125584, 0.092629, 0.095572, 0.087544, 0.095006, 0.083891, 0.081042, 0.103771, 0.099724, 0.10918, 0.094518, 0.086259]"
COC1=CCC=C(OC)C1C(=O)Nc1ccccc1,"[-0.126861, -0.235015, 0.213436, -0.298382, -0.050455, -0.298382, 0.213436, -0.235015, -0.126861, -0.253081, 0.581941, -0.624588, -0.416112, 0.249528, -0.203767, -0.085575, -0.126485, -0.085575, -0.203767, 0.103233, 0.103233, 0.103233, 0.124278, 0.086773, 0.086773, 0.124278, 0.103233, 0.103233, 0.103233, 0.137478, 0.35605, 0.125988, 0.109473, 0.105639, 0.109473, 0.125988]"
CCC1CC(C(=O)Nc2ccnn2Cc2ccsc2)CCO1,"[-0.31992, -0.14492, 0.210365, -0.225853, -0.099625, 0.585448, -0.583438, -0.43505, 0.276842, -0.335786, 0.025717, -0.445794, 0.07986, -0.081964, 0.072848, -0.174234, -0.194436, 0.101112, -0.253069, -0.186489, 0.077722, -0.374616, 0.101746, 0.09918, 0.093275, 0.079313, 0.079966, 0.030373, 0.085561, 0.106579, 0.10715, 0.331007, 0.154899, 0.132205, 0.125676, 0.118761, 0.138823, 0.164186, 0.15752, 0.099787, 0.097989, 0.050422, 0.070863]"
CCc1n[nH]c(S(=O)Cc2cc(Cl)ccc2Cl)n1,"[-0.308961, -0.158978, 0.367984, -0.389444, -0.107882, 0.188626, 0.583434, -0.658956, -0.300538, 0.08303, -0.192664, 0.154863, -0.137536, -0.139521, -0.131739, 0.090887, -0.116127, -0.516747, 0.10695, 0.10695, 0.10695, 0.106612, 0.106612, 0.382814, 0.160267, 0.160267, 0.15106, 0.151769, 0.150017]"
Cc1ccnc(N(CC(C)C(=O)[O-])C(=O)C2CCCO2)c1,"[-0.380877, 0.23595, -0.21576, 0.123892, -0.46314, 0.337395, -0.229421, -0.021879, -0.090781, -0.330085, 0.715208, -0.853491, -0.818362, 0.481053, -0.611879, 0.081747, -0.172315, -0.146319, 0.072458, -0.358153, -0.282489, 0.130278, 0.130278, 0.130278, 0.136217, 0.095776, 0.081137, 0.081137, 0.082999, 0.109241, 0.109241, 0.109241, 0.086487, 0.093999, 0.093999, 0.087628, 0.087628, 0.059112, 0.059112, 0.163459]"
Cc1ccc(C(=O)CSc2ncc(CO)n2C2CCCC2)cc1,"[-0.391287, 0.166507, -0.153599, -0.088317, -0.058512, 0.499715, -0.568194, -0.285118, -0.065062, 0.202092, -0.519081, -0.057206, 0.062863, 0.07822, -0.571836, -0.07524, 0.134426, -0.183054, -0.117984, -0.117984, -0.183054, -0.088317, -0.153599, 0.128371, 0.128371, 0.128371, 0.122956, 0.117542, 0.157699, 0.157699, 0.139662, 0.079544, 0.079544, 0.369112, 0.066698, 0.083256, 0.083256, 0.071131, 0.071131, 0.071131, 0.071131, 0.083256, 0.083256, 0.117542, 0.122956]"
CCCc1[nH+]n(CCc2ccccn2)c(N)c1CC,"[-0.327118, -0.063741, -0.18894, 0.211197, -0.27439, 0.001487, -0.042741, -0.24049, 0.27509, -0.195554, -0.02763, -0.15636, 0.102663, -0.444548, 0.340836, -0.61721, -0.177413, -0.069765, -0.327975, 0.103196, 0.103241, 0.102903, 0.076383, 0.069636, 0.107053, 0.111921, 0.36429, 0.129086, 0.094833, 0.111109, 0.109157, 0.133542, 0.11748, 0.12685, 0.088806, 0.395414, 0.386288, 0.086142, 0.090409, 0.106401, 0.10114, 0.107321]"
s1c2c(cccc2)cc1[C@@H](N(O)C(=O)NCC(=O)N)C,"[-0.028197, 0.012097, 0.066202, -0.142298, -0.114104, -0.100706, -0.144332, -0.230968, 0.003875, 0.133052, -0.106807, -0.470127, 0.612196, -0.667733, -0.411336, -0.113541, 0.639571, -0.71518, -0.716355, -0.375969, 0.119639, 0.107131, 0.109885, 0.124311, 0.146118, 0.081792, 0.426411, 0.335722, 0.128081, 0.128081, 0.39907, 0.39907, 0.121784, 0.121784, 0.121784]"
O=c1c2c(oc(CO)c1)C(c1oc(C)cc1)C(C#N)=C(N)O2,"[-0.621271, 0.442685, -0.000544, 0.168582, -0.148543, 0.293571, 0.034086, -0.590686, -0.365444, -0.084935, 0.175153, -0.225637, 0.284746, -0.410225, -0.280675, -0.238033, -0.28654, 0.371842, -0.61767, 0.463603, -0.647012, -0.189965, 0.09843, 0.09705, 0.446884, 0.16998, 0.140208, 0.13403, 0.142388, 0.133913, 0.155232, 0.156024, 0.406484, 0.392285]"
CC(=O)OC1(c2ccccc2)C(=O)c2ccccc2C1=O,"[-0.514763, 0.728687, -0.592202, -0.313089, 0.05434, 0.021858, -0.124954, -0.087748, -0.093737, -0.087748, -0.124954, 0.390064, -0.452514, -0.048041, -0.067803, -0.054954, -0.054954, -0.067803, -0.048041, 0.390064, -0.452514, 0.172314, 0.172314, 0.172314, 0.110922, 0.111017, 0.110975, 0.111017, 0.110922, 0.133512, 0.130995, 0.130995, 0.133512]"
CC(C)(C#N)N(C1CC1)S(=O)(=O)c1sccc1Br,"[-0.417965, 0.315219, -0.417965, 0.301473, -0.501245, -0.382048, 0.093762, -0.239044, -0.239044, 1.165496, -0.618768, -0.618768, -0.2876, 0.211884, -0.112824, -0.154385, 0.126984, -0.035594, 0.144099, 0.144099, 0.144099, 0.144099, 0.144099, 0.144099, 0.064859, 0.126192, 0.126192, 0.126192, 0.126192, 0.205123, 0.171089]"
CC1(CCc2ccc(O)cc2)NC(=O)c2ccccc2N1,"[-0.447036, 0.4383, -0.229095, -0.164296, 0.070553, -0.132185, -0.248113, 0.324433, -0.591448, -0.248113, -0.132185, -0.466509, 0.581559, -0.728722, -0.186859, -0.074204, -0.156842, -0.054046, -0.222367, 0.257244, -0.47406, 0.12935, 0.12935, 0.12935, 0.096951, 0.096951, 0.091575, 0.091575, 0.113707, 0.134147, 0.474524, 0.134147, 0.113707, 0.344059, 0.109201, 0.109556, 0.11108, 0.133671, 0.341086]"
CCN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,"[-0.362444, 0.050501, -0.371866, 0.180167, -0.15456, -0.107133, -0.040296, 0.564132, -0.698573, -0.381301, -0.047294, 0.191848, -0.18693, -0.152054, 0.075016, -0.375309, -0.107133, -0.15456, 1.274662, -0.561511, -0.666499, -0.666499, 0.114302, 0.114302, 0.114302, 0.083405, 0.083405, 0.132524, 0.126684, 0.335385, 0.089229, 0.089229, 0.048083, 0.091587, 0.091587, 0.082713, 0.082713, 0.053218, 0.053218, 0.126684, 0.132524, 0.217515, 0.217515, 0.217515]"
[O-][N+](=O)c1ccc([C@H](O)[C@@H]([NH3+])C(=O)NCCC)cc1,"[-0.428245, 0.599125, -0.428886, 0.043544, -0.108005, -0.122848, 0.054826, 0.164827, -0.586946, -0.00814, -0.444038, 0.530148, -0.656785, -0.39808, 0.041184, -0.102703, -0.322962, -0.123976, -0.101105, 0.141536, 0.150232, 0.097675, 0.445695, 0.152577, 0.392537, 0.404892, 0.397142, 0.34513, 0.068293, 0.064294, 0.077073, 0.080471, 0.10123, 0.102745, 0.102319, 0.134061, 0.14116]"
ClC1=CC2=NC[N@H+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2C=C1Cl,"[-0.065694, 0.138218, -0.23096, 0.284236, -0.414518, 0.093314, -0.115192, 0.192728, -0.325512, 0.114847, 0.052821, -0.613307, 0.132631, -0.610018, 0.118071, -0.603923, 0.044518, -0.171295, 0.093898, -0.086311, 0.186946, 0.13244, 0.143928, 0.328412, 0.123213, 0.07316, 0.062962, 0.084718, 0.442258, 0.070965, 0.46216, 0.102162, 0.429357, 0.176441, 0.152325]"
CCC1(C(=O)NCC2CC(O)C[NH+]2Cc2ccccc2)CCC1,"[-0.314542, -0.121164, 0.027882, 0.538693, -0.660665, -0.399529, -0.039273, 0.105639, -0.27201, 0.267263, -0.625678, -0.110931, 0.010875, -0.101866, 0.064278, -0.144586, -0.092719, -0.097743, -0.092719, -0.144586, -0.179221, -0.123538, -0.179221, 0.102477, 0.102477, 0.102477, 0.07614, 0.07614, 0.34095, 0.103319, 0.103319, 0.093028, 0.115907, 0.115907, 0.050376, 0.438323, 0.121321, 0.121321, 0.327413, 0.121468, 0.121468, 0.119339, 0.110987, 0.110362, 0.110987, 0.119339, 0.082441, 0.082441, 0.075377, 0.075377, 0.082441, 0.082441]"
Cn1nc(Br)c2cc(C(=O)[O-])cnc12,"[-0.241111, 0.15932, -0.372046, 0.142317, -0.058064, -0.107553, -0.019757, -0.132199, 0.700896, -0.819965, -0.818618, 0.136774, -0.435272, 0.251836, 0.130451, 0.130451, 0.130451, 0.125558, 0.096532]"
ClN1C(=O)OCC1(CS(=O)(=O)CCS([O-])(=O)=O)C,"[0.019219, -0.246929, 0.689561, -0.6293, -0.274655, -0.013362, 0.301655, -0.413992, 1.210207, -0.67499, -0.670543, -0.296385, -0.295194, 1.345588, -0.782891, -0.783161, -0.792596, -0.445885, 0.126403, 0.131241, 0.200726, 0.200627, 0.170829, 0.174713, 0.165854, 0.162415, 0.144907, 0.151118, 0.124819]"
CC[NH2+]Cc1cnc(N2CCOCC2(C)C)c(Cl)c1,"[-0.370712, 0.047309, -0.186496, -0.058975, 0.036462, 0.0592, -0.419481, 0.279566, -0.296708, -0.079151, 0.047506, -0.331849, -0.01339, 0.27652, -0.411515, -0.411515, 0.03698, -0.065323, -0.140782, 0.125423, 0.125423, 0.125423, 0.101532, 0.101532, 0.355552, 0.355552, 0.130805, 0.130805, 0.114689, 0.079994, 0.079994, 0.070647, 0.070647, 0.077762, 0.077762, 0.119054, 0.119054, 0.119054, 0.119054, 0.119054, 0.119054, 0.164485]"
[N@@H+]1(C)[C@@H](C)C[N@@H+](CCCn2c3c(c4c2cccc4)cccc3)C[C@@H]1C,"[0.008877, -0.272699, 0.12936, -0.392464, -0.128812, 0.002546, -0.042787, -0.183855, -0.023332, -0.1076, 0.122601, -0.037876, -0.039621, 0.123221, -0.201426, -0.091852, -0.143799, -0.123117, -0.1232, -0.141662, -0.095007, -0.199036, -0.118145, 0.142162, -0.393499, 0.325953, 0.153673, 0.165257, 0.143303, 0.117281, 0.137405, 0.138764, 0.135471, 0.159432, 0.147111, 0.331121, 0.141146, 0.114426, 0.101572, 0.104193, 0.102963, 0.090041, 0.123881, 0.106101, 0.104679, 0.116331, 0.113659, 0.104042, 0.10624, 0.12705, 0.140593, 0.156851, 0.113746, 0.141456, 0.127018, 0.140258]"
CS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3CCCO3)c2)nn1,"[-0.564735, 1.195796, -0.670894, -0.670894, 0.013618, -0.057119, -0.091167, 0.211133, 0.032315, -0.136189, -0.066746, -0.178065, 0.232233, -0.435049, 0.540833, -0.673684, 0.082316, -0.176129, -0.143805, 0.071499, -0.356885, -0.218109, -0.23965, -0.196728, 0.228173, 0.228173, 0.228173, 0.175914, 0.165011, 0.126621, 0.119655, 0.138484, 0.367713, 0.082556, 0.094746, 0.094746, 0.087744, 0.087744, 0.059502, 0.059502, 0.15165]"
O=C1c2c(O)cccc2[C@](O)(CC=C)c2c(O)cccc21,"[-0.574317, 0.471946, -0.211592, 0.34656, -0.535917, -0.255196, -0.037746, -0.169987, 0.021917, 0.308669, -0.621183, -0.230123, -0.020727, -0.355052, -0.127731, 0.303082, -0.502985, -0.22972, -0.062587, -0.140715, -0.055539, 0.465165, 0.148175, 0.115694, 0.110482, 0.423941, 0.103086, 0.10834, 0.105796, 0.130278, 0.139815, 0.454072, 0.146869, 0.112885, 0.114348]"
Clc1ccc(C(n2cncn2)n2cncn2)cc1,"[-0.144425, 0.160192, -0.150631, -0.10089, -0.002263, 0.10977, 0.079913, 0.135248, -0.488025, 0.179775, -0.368971, 0.086553, 0.123748, -0.498943, 0.177906, -0.373852, -0.09952, -0.150959, 0.140642, 0.131316, 0.152732, 0.163562, 0.150802, 0.163562, 0.150802, 0.131316, 0.140642]"
CC([NH2+]C1CCCCC1)(C(N)=O)C1CCCCC1,"[-0.418174, 0.138935, -0.292641, 0.156524, -0.194129, -0.111491, -0.130483, -0.111491, -0.194129, 0.576928, -0.657516, -0.668641, -0.048552, -0.153077, -0.115593, -0.121845, -0.115593, -0.153077, 0.146312, 0.146312, 0.146312, 0.351042, 0.351042, 0.065928, 0.094634, 0.094634, 0.072679, 0.072679, 0.072526, 0.072526, 0.072679, 0.072679, 0.094634, 0.094634, 0.39324, 0.39324, 0.07771, 0.080311, 0.080311, 0.069854, 0.069854, 0.063965, 0.063965, 0.069854, 0.069854, 0.080311, 0.080311]"
CC(C#N)(NC(=O)CC1C=CCC1)C1CCCCC1,"[-0.416608, 0.264387, 0.300964, -0.500765, -0.472717, 0.626806, -0.678844, -0.318277, 0.075148, -0.179792, -0.123622, -0.115235, -0.152624, -0.047773, -0.153968, -0.118107, -0.121832, -0.118107, -0.153968, 0.144091, 0.144091, 0.144091, 0.34822, 0.131605, 0.131605, 0.053789, 0.114713, 0.106037, 0.074839, 0.074839, 0.073008, 0.073008, 0.074753, 0.077963, 0.077963, 0.069551, 0.069551, 0.063094, 0.063094, 0.069551, 0.069551, 0.077963, 0.077963]"
Cn1cc(CC([NH3+])C2CCCc3ccccc32)cn1,"[-0.264475, 0.245914, -0.161944, 0.007818, -0.211987, 0.176437, -0.473797, -0.067262, -0.151885, -0.120293, -0.164923, 0.065981, -0.16243, -0.10611, -0.110399, -0.158912, 0.015635, -0.059458, -0.459017, 0.128375, 0.12196, 0.142264, 0.171173, 0.111251, 0.110795, 0.077929, 0.396829, 0.375424, 0.399105, 0.091454, 0.071961, 0.08168, 0.074944, 0.072998, 0.083784, 0.083873, 0.108935, 0.103081, 0.105661, 0.11267, 0.134964]"
COc1c(C)cc(C(C[NH3+])c2ccccn2)c(C)c1C,"[-0.125708, -0.282234, 0.117025, 0.060396, -0.354334, -0.210333, 0.001432, -0.116161, 0.027794, -0.420311, 0.235782, -0.183514, -0.031038, -0.156058, 0.086095, -0.373465, 0.055321, -0.365315, 0.008396, -0.357374, 0.099518, 0.099518, 0.099518, 0.117816, 0.117816, 0.117816, 0.112706, 0.111154, 0.10043, 0.10043, 0.375296, 0.375296, 0.375296, 0.123291, 0.121459, 0.125063, 0.093451, 0.12104, 0.12104, 0.12104, 0.118203, 0.118203, 0.118203]"
CCC(COC)NS(=O)(=O)c1c(C)sc2ccccc12,"[-0.326892, -0.137318, 0.165082, 0.020536, -0.295855, -0.134236, -0.577948, 1.244608, -0.66368, -0.66368, -0.263489, 0.160717, -0.380891, 0.040355, 0.010829, -0.134786, -0.093705, -0.095882, -0.133054, 0.058467, 0.102276, 0.102276, 0.102276, 0.078893, 0.078893, 0.04985, 0.073232, 0.073232, 0.093459, 0.093459, 0.093459, 0.352735, 0.147776, 0.147776, 0.147776, 0.130639, 0.117118, 0.113606, 0.102094]"
CSc1nc(SC)c2ncc(Br)n2n1,"[-0.350162, -0.023013, 0.316122, -0.46386, 0.176817, 0.045693, -0.353677, 0.171567, -0.394429, -0.034721, 0.053907, -0.032797, 0.157495, -0.331252, 0.139142, 0.142724, 0.168436, 0.144367, 0.167149, 0.138756, 0.161735]"
CC(C)(C)c1c(C(=O)[O-])sc(=O)n1CCCC#N,"[-0.384812, 0.236493, -0.384812, -0.384812, 0.086814, -0.234417, 0.737471, -0.808844, -0.803383, -0.012559, 0.441138, -0.604315, -0.110612, -0.02618, -0.14184, -0.184138, 0.400445, -0.574928, 0.117706, 0.117706, 0.117706, 0.117706, 0.117706, 0.117706, 0.117706, 0.117706, 0.117706, 0.098258, 0.098258, 0.092614, 0.092614, 0.156099, 0.156099]"
CCOC(=O)C([NH2+]C)c1c(F)cccc1Br,"[-0.361467, 0.123532, -0.25507, 0.564419, -0.573224, -0.034408, -0.149031, -0.207796, -0.13742, 0.280572, -0.144086, -0.225263, -0.017824, -0.1574, 0.08291, -0.054799, 0.121186, 0.121186, 0.121186, 0.076651, 0.076651, 0.172051, 0.354498, 0.354498, 0.145162, 0.145162, 0.145162, 0.162833, 0.129816, 0.140314]"
Cc1ccc(Cl)c2c1C1(NC(=O)c3cccnc3N1)C(=O)N2,"[-0.372416, 0.170724, -0.173801, -0.129261, 0.042121, -0.108912, 0.148334, -0.153668, 0.278444, -0.456534, 0.592693, -0.682068, -0.219641, -0.007585, -0.197797, 0.148037, -0.489261, 0.406275, -0.44209, 0.501774, -0.581742, -0.387673, 0.124552, 0.124552, 0.124552, 0.124501, 0.135371, 0.37858, 0.127434, 0.130926, 0.098997, 0.366096, 0.378485]"
S(=O)(=O)(N[NH+]=Cc1c[n+]([O-])ccc1)c1ccc(C)cc1,"[1.15658, -0.556511, -0.557103, -0.396653, 0.044933, 0.088152, 0.027051, -0.080587, 0.392652, -0.692601, -0.029699, -0.085172, -0.112957, -0.151793, -0.05422, -0.153169, 0.212864, -0.390535, -0.148825, -0.058035, 0.386299, 0.336167, 0.200769, 0.188548, 0.165401, 0.156845, 0.165465, 0.138215, 0.135842, 0.136992, 0.128936, 0.133229, 0.138162, 0.134754]"
CC(C)OC(C)C(=O)N(Cc1cocn1)Cc1cocn1,"[-0.415862, 0.29687, -0.413152, -0.380979, 0.127365, -0.383722, 0.468654, -0.650464, -0.156269, -0.084387, 0.139088, -0.049313, -0.143368, 0.219943, -0.469377, -0.062696, 0.138783, -0.036404, -0.143706, 0.229192, -0.498435, 0.11101, 0.123113, 0.132892, 0.042884, 0.119801, 0.125894, 0.121863, 0.072028, 0.129357, 0.13179, 0.121804, 0.098062, 0.125249, 0.161336, 0.158913, 0.115816, 0.089642, 0.131327, 0.155457]"
s1c2c(cccc2)cc1C1=C(C(=O)OC)[C@@H]2[N@@H+](C)[C@H](C1)CC2,"[-0.003471, 0.011505, 0.063908, -0.140098, -0.109326, -0.097588, -0.140261, -0.205916, -0.001774, 0.111621, -0.182866, 0.607127, -0.595988, -0.237027, -0.129406, 0.095862, 0.010772, -0.243766, 0.113415, -0.234163, -0.185319, -0.176225, 0.122114, 0.108304, 0.110449, 0.126026, 0.150136, 0.114711, 0.108988, 0.124783, 0.116174, 0.337356, 0.147895, 0.144704, 0.145998, 0.10971, 0.133095, 0.136187, 0.113721, 0.102543, 0.114248, 0.101842]"
CCC(C(=O)Nn1cnnc1)n1cc(C(C)=O)c2ccccc12,"[-0.321484, -0.117452, -0.010713, 0.525654, -0.574909, -0.345122, 0.150147, 0.082662, -0.353231, -0.353231, 0.082662, -0.012585, -0.007881, -0.213492, 0.558946, -0.463839, -0.656335, 0.003536, -0.142417, -0.115104, -0.103503, -0.1735, 0.106677, 0.106971, 0.106971, 0.106971, 0.092304, 0.092304, 0.14151, 0.378544, 0.189203, 0.189203, 0.152912, 0.151529, 0.151529, 0.151529, 0.108267, 0.106984, 0.109966, 0.117815]"
O=C([O-])C#CC(O)(c1ccccc1)c1ccccc1,"[-0.81103, 0.781664, -0.803551, -0.227217, -0.091098, 0.322023, -0.599692, 0.017988, -0.132536, -0.094784, -0.106685, -0.094784, -0.132536, 0.017988, -0.132536, -0.094784, -0.106685, -0.094784, -0.132536, 0.441107, 0.107493, 0.107846, 0.106554, 0.107846, 0.107493, 0.107493, 0.107846, 0.106554, 0.107846, 0.107493]"
s1c(N)nc(C(=[NH+]OC)C(=O)Nn2c[n+](CC([O-])=O)nc2)c1,"[0.103498, 0.41538, -0.637384, -0.523209, 0.131776, 0.107672, -0.016207, -0.053672, -0.18645, 0.501019, -0.473281, -0.299941, 0.177332, 0.057294, 0.224163, -0.231686, 0.726976, -0.774323, -0.807558, -0.291327, 0.087325, -0.20558, 0.410574, 0.402912, 0.367354, 0.136131, 0.148687, 0.133317, 0.384065, 0.233241, 0.160971, 0.173664, 0.214493, 0.202775]"
O=S(=O)(N1CCOCC1)N1CCc2cccc(F)c21,"[-0.613393, 1.205027, -0.613393, -0.289835, -0.060928, 0.044422, -0.345033, 0.044422, -0.060928, -0.309464, 0.000984, -0.174814, 0.06196, -0.16974, -0.08028, -0.23366, 0.212702, -0.142835, 0.021735, 0.099775, 0.099775, 0.081733, 0.081733, 0.081733, 0.081733, 0.099775, 0.099775, 0.086442, 0.086442, 0.10782, 0.10782, 0.12466, 0.114991, 0.14884]"
CC(C)C(=O)c1c(Br)cnn1C1CC1,"[-0.344322, -0.003735, -0.344322, 0.457568, -0.498868, -0.061658, -0.032957, -0.06214, -0.053029, -0.342405, 0.162854, 0.045263, -0.236403, -0.236403, 0.11481, 0.11481, 0.11481, 0.075773, 0.11481, 0.11481, 0.11481, 0.160071, 0.107065, 0.129696, 0.129696, 0.129696, 0.129696]"
CSc1ccccc1-n1ccnc1-c1cn(C2CC[NH2+]CC2)nn1,"[-0.343071, -0.085343, -0.006749, -0.116521, -0.078069, -0.076693, -0.151415, 0.119524, -0.054691, -0.082843, -0.022882, -0.529241, 0.241061, 0.051914, -0.112046, 0.152061, 0.106364, -0.219364, 0.001506, -0.200034, 0.001506, -0.219364, -0.167123, -0.338983, 0.140537, 0.140537, 0.140537, 0.119537, 0.120143, 0.118705, 0.143621, 0.159377, 0.131438, 0.171181, 0.092756, 0.112776, 0.112776, 0.11234, 0.11234, 0.375833, 0.375833, 0.11234, 0.11234, 0.112776, 0.112776]"
N#CC1(C#N)C(C#N)(C#N)C(CCC)C(CC)C1[NH2+]C,"[-0.343069, 0.253988, 0.016274, 0.252915, -0.33152, 0.046373, 0.2683, -0.364779, 0.270715, -0.369309, -0.036535, -0.169742, -0.070339, -0.323345, -0.073526, -0.131334, -0.31323, 0.058743, -0.160529, -0.206714, 0.125353, 0.092333, 0.099749, 0.074544, 0.070753, 0.101439, 0.100953, 0.102622, 0.124547, 0.097167, 0.080761, 0.111471, 0.10761, 0.106537, 0.158073, 0.339164, 0.366526, 0.159743, 0.150196, 0.157119]"
[NH3+]CC(c1csc(Br)c1)C1CCC1,"[-0.435611, 0.01939, -0.061504, 0.093193, -0.248687, 0.085125, 0.006169, -0.065052, -0.22569, 0.001558, -0.170053, -0.12801, -0.170053, 0.394405, 0.394405, 0.394405, 0.096568, 0.096568, 0.086655, 0.176262, 0.153046, 0.05898, 0.075963, 0.075963, 0.07204, 0.07204, 0.075963, 0.075963]"
CC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)OC(C)(C)OC1=O,"[-0.365869, 0.111453, -0.260736, 0.377719, -0.496212, -0.301448, 0.256728, -0.387418, -0.387418, -0.319181, 0.475373, -0.590511, -0.336493, 0.659019, -0.552889, -0.370684, 0.575108, -0.474916, -0.474916, -0.370684, 0.659019, -0.552889, 0.113427, 0.113427, 0.113427, 0.066688, 0.464682, 0.126515, 0.126515, 0.110882, 0.110882, 0.110882, 0.110882, 0.110882, 0.110882, 0.117677, 0.117677, 0.181163, 0.15356, 0.15356, 0.15356, 0.15356, 0.15356, 0.15356]"
Oc1cc(OC(F)(F)F)c2c(c1)C(c1ccco1)NCC2,"[-0.552834, 0.371254, -0.3781, 0.260556, -0.380144, 0.970479, -0.257198, -0.259649, -0.255164, -0.063643, 0.051629, -0.324273, 0.066127, 0.16595, -0.242123, -0.205438, 0.020974, -0.195157, -0.503529, 0.02647, -0.168842, 0.465319, 0.155148, 0.138869, 0.067795, 0.15694, 0.147891, 0.127105, 0.288042, 0.076657, 0.04849, 0.094804, 0.085595]"
CCn1nccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1,"[-0.347081, -0.003928, 0.167786, -0.414362, 0.00507, -0.250255, -0.014312, 0.480074, -0.662964, -0.145762, -0.029505, -0.132389, -0.213071, 0.305942, -0.201984, -0.114811, -0.019952, -0.126778, -0.142093, -0.076354, -0.228559, 0.239236, -0.317343, -0.23717, -0.007533, 0.117697, 0.117697, 0.117697, 0.094368, 0.094368, 0.134331, 0.167985, 0.078889, 0.078889, 0.096699, 0.096699, 0.095171, 0.095171, 0.125443, 0.121749, 0.116251, 0.105698, 0.106602, 0.131053, 0.108688, 0.108688, 0.089133, 0.089133]"
[NH3+]Cc1cc(-c2ccc(C(Cl)(Cl)Cl)cc2)n[nH]1,"[-0.447069, -0.018212, 0.151355, -0.332026, 0.143585, 0.054987, -0.112909, -0.105512, -0.024949, 0.306922, -0.127883, -0.127883, -0.127883, -0.105512, -0.112909, -0.379411, -0.116178, 0.404147, 0.404147, 0.404147, 0.130273, 0.130273, 0.172294, 0.116247, 0.118806, 0.118806, 0.116247, 0.366101]"
O=C([O-])c1nn(-c2nc(-c3ccc4c(c3)CCC4)cs2)c(=O)[nH]1,"[-0.749902, 0.661095, -0.775673, 0.213002, -0.359965, -0.015925, 0.259891, -0.44212, 0.194267, 0.02765, -0.132789, -0.157469, 0.062147, 0.063602, -0.197867, -0.160344, -0.111671, -0.161068, -0.277068, 0.068666, 0.641045, -0.647542, -0.395268, 0.094682, 0.114021, 0.126714, 0.081786, 0.081786, 0.069055, 0.069055, 0.081129, 0.081129, 0.189917, 0.404035]"
ClCC(=O)[C@@H](NC(=O)C)CSCC=C(C)C,"[-0.115839, -0.191008, 0.455138, -0.480254, 0.047222, -0.434621, 0.672499, -0.7285, -0.494962, -0.196923, -0.172731, -0.114717, -0.219666, 0.20041, -0.381879, -0.379628, 0.172969, 0.152804, 0.108795, 0.355504, 0.152043, 0.156046, 0.171912, 0.120934, 0.121314, 0.11078, 0.103744, 0.100946, 0.115132, 0.117919, 0.117629, 0.111107, 0.122801, 0.123078]"
S1C(C([NH+]2Cc3c(cccc3)C2)C([O-])=O)[NH2+]CC1,"[-0.14259, 0.098425, -0.108413, 0.004979, -0.064757, 0.035809, 0.045074, -0.140468, -0.103957, -0.102627, -0.142841, -0.082745, 0.660627, -0.74254, -0.740738, -0.221581, 0.017029, -0.155136, 0.144991, 0.164063, 0.341972, 0.130331, 0.138798, 0.123812, 0.111939, 0.110815, 0.123322, 0.138544, 0.125349, 0.369362, 0.367214, 0.12578, 0.125922, 0.130189, 0.114046]"
N#Cc1c(C2CCOC2)cc(-c2c(F)cccc2F)nc1N,"[-0.537233, 0.34687, -0.201064, 0.150734, -0.038665, -0.177277, 0.078611, -0.365193, 0.043905, -0.30511, 0.312107, -0.229468, 0.294507, -0.147472, -0.258787, -0.022224, -0.258787, 0.294507, -0.147472, -0.532517, 0.467577, -0.642607, 0.079396, 0.095606, 0.095606, 0.060296, 0.060296, 0.070834, 0.070834, 0.144864, 0.154968, 0.125304, 0.154968, 0.381043, 0.381043]"
CCNc1nc(NCC(C#N)CC)nc(SC)n1,"[-0.354643, 0.089766, -0.38579, 0.592454, -0.703514, 0.594476, -0.398598, 0.005498, -0.053783, 0.364842, -0.551745, -0.099195, -0.330322, -0.615168, 0.411705, -0.060484, -0.342041, -0.575433, 0.114536, 0.114536, 0.114536, 0.05959, 0.05959, 0.345884, 0.349977, 0.090494, 0.090494, 0.137704, 0.088899, 0.088899, 0.106601, 0.106601, 0.106601, 0.145678, 0.145678, 0.145678]"
Cc1sc(C(=O)C(C)C[NH+](C)C)cc1Br,"[-0.368458, 0.086441, 0.087417, -0.132939, 0.453233, -0.536471, -0.075171, -0.351259, -0.062014, 0.072984, -0.244724, -0.244724, -0.122119, 0.012859, -0.081151, 0.144395, 0.144395, 0.144395, 0.116365, 0.120129, 0.120129, 0.120129, 0.112338, 0.112338, 0.341999, 0.145757, 0.145757, 0.145757, 0.145757, 0.145757, 0.145757, 0.154942]"
s1c(NC(=O)C)ncc1C[NH+]1CCC(F)(c2ccccc2)CC1,"[0.028671, 0.33596, -0.425698, 0.697235, -0.661828, -0.509096, -0.473616, -0.000636, -0.053625, -0.077992, -0.010938, -0.029208, -0.262588, 0.31053, -0.218662, -0.00537, -0.141559, -0.094804, -0.107031, -0.095852, -0.139248, -0.266102, -0.027605, 0.391039, 0.179852, 0.16945, 0.168422, 0.159414, 0.157369, 0.141922, 0.321097, 0.106974, 0.121431, 0.133666, 0.125437, 0.117936, 0.108357, 0.106648, 0.108027, 0.109708, 0.129445, 0.125727, 0.125852, 0.12129]"
CC1(C)C[NH+](Cn2cc(Br)cn2)CCO1,"[-0.423099, 0.379587, -0.442906, -0.152407, 0.00276, -0.003916, 0.155879, -0.122419, -0.013579, -0.086324, -0.037184, -0.339604, -0.093505, 0.0552, -0.363135, 0.130604, 0.126881, 0.127917, 0.126841, 0.139273, 0.129222, 0.119201, 0.12975, 0.33853, 0.17131, 0.159363, 0.196677, 0.155178, 0.14222, 0.132027, 0.084443, 0.075215]"
C[NH+](C)CCn1c(C(C)(C)C)c(C(=O)[O-])sc1=O,"[-0.242553, 0.073534, -0.2455, -0.057735, -0.047215, -0.128319, 0.089842, 0.235953, -0.378592, -0.394009, -0.390106, -0.233595, 0.736844, -0.802947, -0.805997, -0.009025, 0.431793, -0.572865, 0.142553, 0.142553, 0.142553, 0.343256, 0.142553, 0.142553, 0.142553, 0.118573, 0.118573, 0.116737, 0.116737, 0.119033, 0.119033, 0.119033, 0.119033, 0.119033, 0.119033, 0.119033, 0.119033, 0.119033]"
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,"[-0.60594, 0.479301, -0.246079, 0.227539, -0.473389, 0.166162, -0.390557, -0.078447, 0.136119, -0.381324, -0.017414, -0.217439, 0.128461, 0.164873, -0.629432, 0.061845, -0.632567, -0.373931, -0.162855, -0.179509, -0.140311, -0.187888, -0.141421, -0.2489, 0.105553, 0.411284, 0.109433, 0.109433, 0.109433, 0.057179, 0.109598, 0.109598, 0.109598, 0.049622, 0.074679, 0.074679, 0.031225, 0.419727, 0.060386, 0.060386, 0.437252, 0.10693, 0.10693, 0.10693, 0.072941, 0.072941, 0.073289, 0.073289, 0.07377, 0.07377, 0.072676, 0.072676, 0.083513, 0.083513, 0.115436, 0.115436]"
S1CC([NH+]2CCOCC2)(CNC(=O)Nc2ncccc2)CC1,"[-0.154733, -0.241242, 0.223585, -0.066577, -0.087371, 0.03942, -0.336226, 0.036883, -0.100192, -0.062865, -0.437123, 0.706913, -0.716763, -0.492378, 0.419055, -0.477832, 0.108645, -0.182989, -0.017646, -0.244852, -0.213495, -0.128633, 0.156082, 0.135117, 0.331686, 0.134043, 0.13311, 0.081569, 0.102914, 0.102317, 0.078316, 0.14282, 0.146155, 0.108218, 0.113566, 0.351011, 0.37248, 0.09071, 0.124257, 0.120448, 0.148125, 0.104653, 0.135871, 0.117799, 0.09515]"
Cc1c(Cl)cccc1C(=CC(=O)[O-])C(F)(F)F,"[-0.371458, 0.064969, 0.093849, -0.133108, -0.159316, -0.080403, -0.140786, 0.034431, -0.150956, -0.204809, 0.744002, -0.810245, -0.787875, 0.755543, -0.248932, -0.257504, -0.25592, 0.127183, 0.118992, 0.122925, 0.135916, 0.118566, 0.118295, 0.16664]"
CCC(C)C(CO)Nc1ncnc2c1c(Br)nn2C,"[-0.328236, -0.105606, 0.026127, -0.365075, 0.083831, 0.083929, -0.620011, -0.372478, 0.439834, -0.496351, 0.304213, -0.535782, 0.2909, -0.254789, 0.172333, -0.037253, -0.394424, 0.165311, -0.245029, 0.100087, 0.100087, 0.100087, 0.068421, 0.068421, 0.065724, 0.110689, 0.110689, 0.110689, 0.070139, 0.066309, 0.066309, 0.357258, 0.296874, 0.096102, 0.133557, 0.133557, 0.133557]"
N#Cc1c(Br)nc(-c2ccccc2)c(C#N)c1N,"[-0.478605, 0.328685, -0.178094, 0.27869, -0.068645, -0.451415, 0.274252, 0.009188, -0.121938, -0.089995, -0.087648, -0.089995, -0.121938, -0.181041, 0.335146, -0.493777, 0.346932, -0.581041, 0.121057, 0.114475, 0.112597, 0.114475, 0.121057, 0.393786, 0.393786]"
FC(F)(F)c1c(C#N)ccc(NC(=O)C2(C)NN=C(CC)C2)c1,"[-0.250759, 0.760049, -0.23919, -0.250321, -0.125257, 0.013506, 0.30648, -0.497397, -0.064752, -0.17309, 0.286411, -0.400485, 0.526724, -0.552596, 0.176334, -0.413566, -0.34705, -0.367732, 0.27419, -0.145391, -0.316944, -0.277784, -0.187677, 0.148999, 0.140226, 0.361818, 0.134983, 0.131307, 0.128156, 0.276784, 0.100954, 0.098617, 0.108101, 0.094975, 0.102904, 0.129015, 0.130958, 0.178503]"
O=C(NCCC1=CN=C2C=CC=CC12)c1cccnc1,"[-0.688708, 0.555729, -0.388132, 0.046448, -0.193103, 0.05433, -0.052433, -0.505074, 0.277751, -0.203684, -0.043638, -0.137262, -0.0745, -0.099888, -0.08827, -0.051049, -0.135364, 0.108774, -0.413615, 0.090291, 0.347148, 0.076828, 0.076828, 0.10372, 0.10372, 0.118043, 0.129208, 0.116375, 0.114122, 0.107827, 0.173881, 0.135331, 0.135224, 0.100685, 0.102459]"
CC(=O)NC1CCc2ncn(C3CCCC[NH2+]3)c2C1,"[-0.486387, 0.66132, -0.755425, -0.455311, 0.17956, -0.187297, -0.165731, 0.122072, -0.556294, 0.100121, -0.089001, 0.219995, -0.215385, -0.111752, -0.147184, -0.010089, -0.248203, 0.06261, -0.238331, 0.159683, 0.159683, 0.159683, 0.361449, 0.061374, 0.090568, 0.090568, 0.093959, 0.093959, 0.141056, 0.125494, 0.114034, 0.114034, 0.083401, 0.083401, 0.088601, 0.088601, 0.109715, 0.109715, 0.375958, 0.375958, 0.119907, 0.119907]"
O=C([O-])CC(Oc1cccc(Br)c1)C(F)(F)F,"[-0.844832, 0.742165, -0.812303, -0.33522, 0.028749, -0.254971, 0.286291, -0.221471, -0.049444, -0.190873, 0.145728, -0.143176, -0.291167, 0.70893, -0.24019, -0.24019, -0.24019, 0.13967, 0.13967, 0.123608, 0.139718, 0.119215, 0.129899, 0.160387]"
CCc1c[nH]c(S(=O)(=O)Cc2nnsc2Cl)n1,"[-0.317678, -0.127898, 0.187652, -0.093793, -0.200394, 0.101456, 1.120526, -0.646311, -0.646311, -0.364369, 0.141552, -0.138027, -0.190818, 0.213947, -0.014285, 0.036546, -0.490836, 0.102746, 0.102746, 0.102746, 0.090217, 0.090217, 0.164877, 0.378062, 0.198714, 0.198714]"
O=C(C[C@@]12[C@H]3C(C)=C[C@@H](O[C@@H]1OC)[C@@H]2C3)CC(C)C,"[-0.551047, 0.551959, -0.310164, 0.043792, -0.076427, 0.154813, -0.377108, -0.293335, 0.203504, -0.42802, 0.307058, -0.30601, -0.126474, -0.090743, -0.184687, -0.321764, 0.147528, -0.365053, -0.365053, 0.117877, 0.117877, 0.086498, 0.122349, 0.122349, 0.122349, 0.121858, 0.074002, 0.031465, 0.09732, 0.09732, 0.09732, 0.083979, 0.089063, 0.089063, 0.128999, 0.128999, 0.038758, 0.103298, 0.103298, 0.103298, 0.103298, 0.103298, 0.103298]"
CCc1c(C)c2ccc(OCc3nnn[n-]3)c(C)c2oc1=O,"[-0.32624, -0.085517, -0.153885, 0.174526, -0.37976, -0.110382, -0.082441, -0.249162, 0.231323, -0.22691, -0.017317, 0.30779, -0.42259, -0.235163, -0.235163, -0.42259, -0.053105, -0.336485, 0.202621, -0.253155, 0.583012, -0.654253, 0.105512, 0.105512, 0.105512, 0.082512, 0.082512, 0.138807, 0.138807, 0.138807, 0.12367, 0.142586, 0.109348, 0.109348, 0.120638, 0.120638, 0.120638]"
CCOC(=O)c1c(CC(=O)NCc2ccccc2)sc2c1CCC2,"[-0.362224, 0.12264, -0.260716, 0.604471, -0.609565, -0.192986, 0.065792, -0.30179, 0.607074, -0.732915, -0.395997, -0.014501, 0.069904, -0.156122, -0.083079, -0.105259, -0.084057, -0.154418, 0.03988, -0.01746, 0.040558, -0.157628, -0.106632, -0.139427, 0.118505, 0.118505, 0.118505, 0.06793, 0.06793, 0.142715, 0.142715, 0.365945, 0.090456, 0.090456, 0.104383, 0.102243, 0.103011, 0.102243, 0.104383, 0.082008, 0.082008, 0.074886, 0.074886, 0.085373, 0.085373]"
CCCN1c2nc3ccccc3nc2C(c2nc3ccccc3[nH]2)C1[NH3+],"[-0.318989, -0.113167, -0.028399, -0.200758, 0.263797, -0.454184, 0.185978, -0.174334, -0.070294, -0.094237, -0.155231, 0.143638, -0.368951, 0.172559, -0.213556, 0.373162, -0.576732, 0.149326, -0.171029, -0.115272, -0.104095, -0.185937, 0.15245, -0.343872, 0.255042, -0.488756, 0.104524, 0.104524, 0.104524, 0.081199, 0.081199, 0.091983, 0.091983, 0.124088, 0.115363, 0.115363, 0.123257, 0.1902, 0.128859, 0.108951, 0.109054, 0.133751, 0.337838, 0.120437, 0.404914, 0.404914, 0.404914]"
O=C(c1ccncc1)c1nc2ccc(Cl)cc2o1,"[-0.467194, 0.371852, 0.023797, -0.141314, 0.110719, -0.396081, 0.110719, -0.141314, 0.280119, -0.434745, 0.135655, -0.107412, -0.167013, 0.178732, -0.119874, -0.252615, 0.216201, -0.184491, 0.143629, 0.104997, 0.104997, 0.143629, 0.149878, 0.151548, 0.18558]"
[NH3+]CCS(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12,"[-0.449301, 0.082168, -0.29594, 0.601308, -0.689676, -0.263802, 0.159253, 0.00393, -0.092296, -0.224641, 0.302034, -0.167897, -0.224641, -0.092296, -0.30811, 0.170068, -0.198141, -0.108462, -0.131665, -0.13785, 0.004762, 0.402366, 0.402366, 0.402366, 0.099518, 0.099518, 0.142334, 0.142334, 0.119903, 0.154305, 0.154305, 0.119903, 0.374821, 0.133133, 0.103801, 0.104144, 0.106081]"
CC(=O)Nc1ccc(F)c(C(=O)OC2C3CCCOC3C2(C)C)c1,"[-0.495566, 0.67898, -0.733019, -0.445998, 0.209928, -0.125511, -0.209144, 0.299848, -0.144963, -0.18799, 0.624016, -0.611585, -0.264926, 0.119456, -0.107402, -0.144934, -0.160878, 0.065509, -0.370111, 0.114208, 0.131916, -0.379858, -0.379858, -0.149481, 0.161588, 0.161588, 0.161588, 0.381154, 0.14736, 0.159025, 0.075707, 0.092861, 0.07688, 0.07688, 0.084957, 0.084957, 0.062602, 0.062602, 0.04791, 0.113932, 0.113932, 0.113932, 0.113932, 0.113932, 0.113932, 0.146114]"
CC1CN(C)c2cc(Br)cc(N)c2O1,"[-0.397172, 0.226771, -0.108401, -0.146887, -0.217712, 0.09961, -0.293625, 0.126259, -0.164636, -0.304002, 0.22239, -0.692611, 0.037061, -0.276838, 0.123891, 0.123891, 0.123891, 0.049196, 0.091352, 0.091352, 0.107498, 0.107498, 0.107498, 0.129633, 0.141348, 0.346373, 0.346373]"
CC(C)C1C=CCN1C(=O)C1CC[NH+](CC(N)=O)CC1,"[-0.365333, 0.090183, -0.365333, 0.108305, -0.155161, -0.130837, -0.022691, -0.188262, 0.500533, -0.679369, -0.085711, -0.172355, -0.033907, 0.009559, -0.208112, 0.64846, -0.68952, -0.693056, -0.033907, -0.172355, 0.102802, 0.102802, 0.102802, 0.054926, 0.102802, 0.102802, 0.102802, 0.064067, 0.132451, 0.132351, 0.092371, 0.092371, 0.09627, 0.103413, 0.103413, 0.119637, 0.119637, 0.316534, 0.173648, 0.173648, 0.400612, 0.400612, 0.119637, 0.119637, 0.103413, 0.103413]"
CN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,"[-0.214265, -0.099147, 0.537854, -0.633822, -0.292165, 0.438074, -0.52632, 0.247848, -0.174689, -0.051544, -0.10313, -0.074459, -0.147907, 0.580038, -0.664817, -0.401605, 0.237782, -0.610773, -0.06615, -0.11404, -0.118498, -0.080916, -0.191844, 0.135983, 0.120654, 0.120654, 0.120654, 0.193852, 0.131647, 0.119512, 0.120342, 0.112013, 0.389067, 0.059167, 0.440545, 0.111295, 0.109546, 0.113242, 0.126323]"
O=C(OC)N1N(C(=O)OC)[C@](c2c(OC)cccc2)(CC)C1=O,"[-0.626645, 0.712419, -0.251389, -0.121295, -0.218884, -0.222893, 0.677402, -0.610762, -0.231934, -0.131721, 0.11557, -0.081326, 0.225293, -0.195543, -0.135039, -0.238489, -0.06422, -0.133405, -0.106593, -0.14463, -0.323681, 0.4949, -0.430318, 0.120443, 0.120443, 0.120443, 0.120173, 0.120173, 0.120173, 0.107817, 0.107817, 0.107817, 0.131467, 0.112208, 0.108429, 0.108926, 0.106076, 0.106076, 0.108234, 0.108234, 0.108234]"
Cc1ccccc1C1N=c2cc3c(cc2=N1)OCCO3,"[-0.375051, 0.11837, -0.158421, -0.096243, -0.109513, -0.126468, -0.023842, 0.233005, -0.505572, 0.240017, -0.298548, 0.209394, 0.209394, -0.298548, 0.240017, -0.505572, -0.218581, 0.01049, 0.01049, -0.218581, 0.121972, 0.121972, 0.121972, 0.108509, 0.105263, 0.11029, 0.107944, 0.104302, 0.166499, 0.166499, 0.107135, 0.107135, 0.107135, 0.107135]"
Cc1ncc2c(NCCc3ccccn3)nccn12,"[-0.420328, 0.338518, -0.556069, -0.050803, -0.033546, 0.362851, -0.366437, 0.047454, -0.231417, 0.2842, -0.198889, -0.030076, -0.156618, 0.106789, -0.471669, -0.531327, 0.028643, -0.132477, 0.029359, 0.145481, 0.145481, 0.145481, 0.140094, 0.346008, 0.063954, 0.063954, 0.107065, 0.107065, 0.135583, 0.122074, 0.126007, 0.089116, 0.108105, 0.136373]"
[S+](O)(c1ccccc1)/C=C/c1cc2no[n+]([O-])c2cc1,"[0.665034, -0.546833, -0.073963, -0.091974, -0.084521, -0.051736, -0.084179, -0.084145, -0.252016, -0.001277, 0.127219, -0.17457, 0.168483, -0.277548, -0.015758, 0.407582, -0.427997, 0.016371, -0.111004, -0.118615, 0.498198, 0.141362, 0.128837, 0.123885, 0.130892, 0.137836, 0.198416, 0.170634, 0.172171, 0.159939, 0.149277]"
CCOC(=O)c1c(-n2nncc2C(=O)[O-])sc(C)c1C,"[-0.358881, 0.12001, -0.279312, 0.628259, -0.615712, -0.201467, 0.038484, 0.135867, -0.140771, -0.28489, -0.05956, -0.031638, 0.687497, -0.781133, -0.785476, 0.059116, 0.045594, -0.35849, 0.071882, -0.355534, 0.119301, 0.119301, 0.119301, 0.075037, 0.075037, 0.168698, 0.135556, 0.135556, 0.135556, 0.127604, 0.127604, 0.127604]"
Cc1c(C(=O)[O-])c(C)n(C)c1-c1nnc(-c2ccccc2)o1,"[-0.348549, 0.097133, -0.292406, 0.743059, -0.833092, -0.830717, 0.195153, -0.393454, 0.031621, -0.22893, -0.097484, 0.357527, -0.375739, -0.375251, 0.346047, -0.009571, -0.111105, -0.094447, -0.085091, -0.089823, -0.107832, -0.216329, 0.11851, 0.11851, 0.11851, 0.137896, 0.137896, 0.137896, 0.123969, 0.123969, 0.123969, 0.115283, 0.117225, 0.113142, 0.117225, 0.115283]"
CCc1[nH]c2cc(Br)ccc2c(=O)c1C(=O)[O-],"[-0.31179, -0.148841, 0.279504, -0.307475, 0.241411, -0.243564, 0.141023, -0.13252, -0.163604, -0.057226, -0.122749, 0.42261, -0.67442, -0.338999, 0.732312, -0.826582, -0.810248, 0.108466, 0.108466, 0.108466, 0.106499, 0.106499, 0.361803, 0.167349, 0.137063, 0.116545]"
CCCC(C)COC(=O)Cn1nc(C)c(N)c1C,"[-0.327879, -0.070501, -0.160724, 0.043334, -0.363174, 0.033072, -0.279873, 0.63281, -0.596486, -0.218281, 0.128327, -0.524674, 0.157843, -0.369452, 0.052212, -0.697073, 0.060792, -0.369946, 0.096767, 0.096767, 0.096767, 0.0639, 0.0639, 0.072276, 0.072276, 0.05957, 0.106468, 0.106468, 0.106468, 0.077965, 0.077965, 0.159433, 0.159433, 0.127975, 0.127975, 0.127975, 0.336176, 0.336176, 0.132324, 0.132324, 0.132324]"
CSc1cncc(OC2CC2)c1S(N)(=O)=O,"[-0.349263, -0.073635, 0.045388, 0.045542, -0.322459, 0.008997, 0.244707, -0.259556, 0.165535, -0.267304, -0.267304, -0.208993, 1.302694, -0.840211, -0.663165, -0.663165, 0.145605, 0.145605, 0.145605, 0.115936, 0.130486, 0.084746, 0.129574, 0.129574, 0.129574, 0.129574, 0.407956, 0.407956]"
Cc1nnc(C[N@@H+](CC=Cc2ccccc2)C(C)(C)C)o1,"[-0.454712, 0.484953, -0.389474, -0.316983, 0.371802, -0.167457, -0.052365, -0.049848, -0.123264, -0.128687, 0.098121, -0.150324, -0.096208, -0.10626, -0.096208, -0.150324, 0.355696, -0.431071, -0.431071, -0.431071, -0.236149, 0.173259, 0.173259, 0.173259, 0.186897, 0.186897, 0.330983, 0.120345, 0.120345, 0.135393, 0.121713, 0.110169, 0.106952, 0.105795, 0.106952, 0.110169, 0.137613, 0.137613, 0.137613, 0.137613, 0.137613, 0.137613, 0.137613, 0.137613, 0.137613]"
Cc1ccc(S(=O)(=O)Nc2ncccc2O)cc1,"[-0.387375, 0.199676, -0.152159, -0.067333, -0.147679, 1.225083, -0.642671, -0.642671, -0.588978, 0.272633, -0.425613, 0.060446, -0.128559, -0.185236, 0.21694, -0.506439, -0.067333, -0.152159, 0.129072, 0.129072, 0.129072, 0.13227, 0.126648, 0.374799, 0.090931, 0.127333, 0.157275, 0.464034, 0.126648, 0.13227]"
COc1c(C)cc(C)cc1S(=O)(=O)N1CCCC(=O)C1,"[-0.133448, -0.232362, 0.198122, 0.068268, -0.368429, -0.167325, 0.152684, -0.373019, -0.140029, -0.223197, 1.150752, -0.632618, -0.632618, -0.291994, -0.015024, -0.124961, -0.270752, 0.550731, -0.566576, -0.165859, 0.109423, 0.109423, 0.109423, 0.128345, 0.128345, 0.128345, 0.128829, 0.122918, 0.122918, 0.122918, 0.126929, 0.073077, 0.073077, 0.099737, 0.099737, 0.138394, 0.138394, 0.128713, 0.128713]"
NS(=O)(=O)Cc1ccccc1-c1nnc(O)o1,"[-0.84487, 1.323127, -0.680129, -0.680129, -0.383484, 0.109003, -0.139545, -0.073207, -0.084122, -0.105743, -0.054427, 0.336494, -0.286139, -0.49492, 0.635752, -0.491841, -0.253856, 0.411586, 0.411586, 0.169601, 0.169601, 0.129605, 0.118751, 0.12025, 0.128049, 0.509005]"
O=C1CCC([NH+]2CCN(c3ccccc3Cl)CC2)N1,"[-0.687773, 0.634702, -0.274454, -0.19331, 0.236279, -0.076501, -0.064926, -0.057665, -0.21349, 0.114033, -0.171813, -0.091453, -0.096664, -0.154584, 0.070245, -0.129016, -0.057665, -0.064926, -0.460121, 0.139931, 0.139931, 0.12336, 0.12336, 0.114133, 0.333679, 0.12874, 0.12874, 0.095399, 0.095399, 0.124212, 0.112162, 0.114593, 0.13026, 0.095399, 0.095399, 0.12874, 0.12874, 0.386925]"
Cc1cc(C)c2c(C)c(C(=O)N3CCOC34CC[NH+](C)CC4)oc2c1,"[-0.378281, 0.190876, -0.259416, 0.162702, -0.369911, -0.13916, 0.080101, -0.348729, -0.011479, 0.483863, -0.625659, -0.226923, -0.050598, 0.058007, -0.354551, 0.398057, -0.278209, -0.021004, 0.031204, -0.246938, -0.021004, -0.278209, -0.185925, 0.222856, -0.289591, 0.121921, 0.121921, 0.121921, 0.118375, 0.122295, 0.122295, 0.122295, 0.125477, 0.125477, 0.125477, 0.094685, 0.094685, 0.079142, 0.079142, 0.126526, 0.126526, 0.114393, 0.114393, 0.339061, 0.143912, 0.143912, 0.143912, 0.114393, 0.114393, 0.126526, 0.126526, 0.148336]"
Cc1nccnc1SC1CCCN(C(=O)OC(C)(C)C)C1,"[-0.400239, 0.257057, -0.383016, 0.038456, 0.048901, -0.321722, 0.122849, -0.123545, 0.015927, -0.165042, -0.143337, -0.01931, -0.234871, 0.69916, -0.674362, -0.35594, 0.455844, -0.433176, -0.433176, -0.433176, -0.04096, 0.135149, 0.135149, 0.135149, 0.106699, 0.111629, 0.080075, 0.0864, 0.0864, 0.089627, 0.089627, 0.079966, 0.079966, 0.126046, 0.126046, 0.126046, 0.126046, 0.126046, 0.126046, 0.126046, 0.126046, 0.126046, 0.086714, 0.086714]"
CCC[NH2+]C(CC)c1nnc(C2CCCOC2)o1,"[-0.321336, -0.108921, -0.007753, -0.212778, 0.059199, -0.131152, -0.323222, 0.329836, -0.326462, -0.357268, 0.387807, -0.105211, -0.1365, -0.166169, 0.076384, -0.353847, 0.047097, -0.2104, 0.105253, 0.105253, 0.105253, 0.088478, 0.088478, 0.112445, 0.112445, 0.358592, 0.358592, 0.13953, 0.102935, 0.102935, 0.111101, 0.111101, 0.111101, 0.119972, 0.087778, 0.087778, 0.094816, 0.094816, 0.058862, 0.058862, 0.072161, 0.072161]"
CCC1(C)CN(C(CC)(CC)C(=O)[O-])c2ccc(C)cc2N1,"[-0.317705, -0.153535, 0.281219, -0.407226, -0.107338, -0.176029, 0.086675, -0.130133, -0.322989, -0.130133, -0.322989, 0.651949, -0.826232, -0.774039, 0.078174, -0.231464, -0.226042, 0.132669, -0.362977, -0.296909, 0.154275, -0.485733, 0.104561, 0.104561, 0.104561, 0.076246, 0.076246, 0.116146, 0.116146, 0.116146, 0.079208, 0.079208, 0.081309, 0.081309, 0.100329, 0.100329, 0.100329, 0.081309, 0.081309, 0.100329, 0.100329, 0.100329, 0.110451, 0.112911, 0.112309, 0.112309, 0.112309, 0.129405, 0.296582]"
O=S(=O)(NCCc1ccc(Br)s1)C1COC1,"[-0.661935, 1.21684, -0.661935, -0.555735, 0.0432, -0.176947, 0.049364, -0.174317, -0.16444, 4.2e-05, -0.071315, 0.027461, -0.23736, 0.069192, -0.366335, 0.069192, 0.383014, 0.07158, 0.07158, 0.112316, 0.112316, 0.144808, 0.148321, 0.178078, 0.093254, 0.093254, 0.093254, 0.093254]"
O[C@@]1(C)c2c(cc(-c3n(C)c(C#N)cc3)cc2)C(C)(C)C1,"[-0.675834, 0.388245, -0.438029, -0.032222, 0.029979, -0.169364, 0.034029, 0.113831, 0.045476, -0.236772, 0.009636, 0.305184, -0.552047, -0.178805, -0.247853, -0.144891, -0.11522, 0.211738, -0.384962, -0.384962, -0.290653, 0.436379, 0.124017, 0.124017, 0.124017, 0.115182, 0.128168, 0.128168, 0.128168, 0.152928, 0.153918, 0.118875, 0.113776, 0.110241, 0.110241, 0.110241, 0.110241, 0.110241, 0.110241, 0.102217, 0.102217]"
Cc1cc(S(=O)(=O)N2CC[NH2+]CC2)c(C)n1C1CC1,"[-0.390431, 0.195879, -0.26938, -0.295559, 1.183481, -0.664161, -0.664161, -0.342857, -0.044325, -0.024568, -0.188546, -0.024568, -0.044325, 0.236689, -0.409442, -0.05119, 0.08519, -0.245513, -0.245513, 0.133454, 0.133454, 0.133454, 0.153659, 0.096611, 0.096611, 0.120134, 0.120134, 0.374325, 0.374325, 0.120134, 0.120134, 0.096611, 0.096611, 0.141221, 0.141221, 0.141221, 0.088944, 0.13026, 0.13026, 0.13026, 0.13026]"
Cc1nnc(C)n1NS(=O)(=O)Cc1ccccc1,"[-0.42798, 0.344911, -0.422851, -0.422851, 0.344911, -0.42798, 0.023747, -0.454932, 1.193728, -0.598483, -0.598483, -0.386312, 0.117319, -0.146694, -0.094211, -0.095219, -0.094211, -0.146694, 0.158928, 0.158928, 0.158928, 0.158928, 0.158928, 0.158928, 0.383748, 0.189306, 0.189306, 0.122139, 0.111113, 0.109858, 0.111113, 0.122139]"
O=C1N(CC2CCCCO2)CCN1c1ccc(C(F)(F)F)cn1,"[-0.635296, 0.605034, -0.223173, -0.075559, 0.188617, -0.211527, -0.114602, -0.172266, 0.068173, -0.371229, -0.031267, -0.02544, -0.199847, 0.372248, -0.217933, -0.00973, -0.219675, 0.775522, -0.252406, -0.259881, -0.266016, 0.121498, -0.43261, 0.087266, 0.087266, 0.04039, 0.089669, 0.089669, 0.074001, 0.074001, 0.083785, 0.083785, 0.060473, 0.060473, 0.092513, 0.092513, 0.091587, 0.091587, 0.138443, 0.138663, 0.111276]"
CCC(O)(C[NH2+]C1CC1)c1cc(C)ccc1OC,"[-0.31833, -0.185167, 0.304458, -0.628416, -0.095368, -0.19811, 0.106902, -0.25707, -0.25707, -0.103114, -0.182959, 0.135695, -0.367813, -0.136144, -0.221365, 0.206481, -0.209224, -0.133738, 0.104881, 0.104881, 0.104881, 0.094751, 0.094751, 0.38795, 0.119316, 0.119316, 0.355154, 0.355154, 0.122495, 0.135257, 0.135257, 0.135257, 0.135257, 0.124507, 0.115573, 0.115573, 0.115573, 0.111977, 0.127644, 0.108315, 0.108315, 0.108315]"
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,"[-0.331455, 0.062181, 0.13723, -0.615381, 0.114081, -0.577368, 0.150877, -0.637231, 0.143356, -0.615297, 0.121161, -0.576378, 0.057558, 0.159315, -0.632126, 0.152275, -0.630439, 0.117656, -0.602978, 0.142229, -0.625027, 0.137778, -0.605044, 0.060038, 0.049985, 0.398124, 0.069733, 0.444191, 0.057759, 0.427301, 0.054261, 0.419238, 0.080027, 0.436494, 0.073031, 0.065642, 0.442869, 0.049303, 0.417212, 0.064503, 0.424529, 0.062167, 0.446755, 0.048406, 0.361458]"
O=C(Nc1nc2ccccc2[nH]1)C1COc2ccc(F)cc2C1,"[-0.608253, 0.607354, -0.470497, 0.535155, -0.641388, 0.148915, -0.176783, -0.12184, -0.115382, -0.196526, 0.15205, -0.381516, -0.157048, 0.045239, -0.278805, 0.182848, -0.184527, -0.225691, 0.273622, -0.176177, -0.271857, 0.027506, -0.170087, 0.397564, 0.123391, 0.107006, 0.106906, 0.132815, 0.389537, 0.129008, 0.088905, 0.088905, 0.138451, 0.147797, 0.150791, 0.101305, 0.101305]"
CNC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccc(F)cc1,"[-0.175689, -0.346625, 0.556553, -0.697413, -0.008911, -0.296056, 0.169779, -0.19311, -0.175395, 0.137977, -0.368713, -0.184844, -0.073295, 0.044301, -0.388063, 0.586035, -0.70527, -0.077948, -0.068206, -0.22515, 0.308443, -0.168667, -0.22515, -0.068206, 0.107712, 0.107712, 0.107712, 0.369961, 0.368478, 0.126817, 0.106737, 0.113928, 0.113928, 0.113928, 0.109713, 0.356265, 0.116575, 0.153791, 0.153791, 0.116575]"
CC1CCC(C(=O)Nc2cnn(-c3ccccc3)c2C(F)(F)F)O1,"[-0.409497, 0.270535, -0.188159, -0.167703, 0.076131, 0.529107, -0.577228, -0.395776, 0.174389, -0.087326, -0.335779, 0.160429, 0.120367, -0.159846, -0.075562, -0.091457, -0.075562, -0.159846, -0.225738, 0.773002, -0.244492, -0.244492, -0.244492, -0.382399, 0.119634, 0.119634, 0.119634, 0.01988, 0.09406, 0.09406, 0.096343, 0.096343, 0.097944, 0.33884, 0.144934, 0.137073, 0.115582, 0.114782, 0.115582, 0.137073]"
S(=O)(=O)(Nc1nc(/C=C/c2ccccc2)ccn1)C,"[1.357923, -0.663034, -0.663034, -0.582735, 0.587811, -0.547252, 0.329821, -0.190844, -0.080413, 0.093558, -0.143906, -0.097179, -0.100575, -0.097179, -0.143906, -0.279277, 0.169163, -0.501823, -0.574598, 0.400879, 0.1189, 0.122877, 0.11504, 0.109765, 0.108791, 0.109765, 0.11504, 0.146185, 0.109252, 0.223662, 0.223662, 0.223662]"
[O-][N+](=O)c1cc([C@H]2N(C(=O)C)C(=O)NC3=C2C(=O)CCC3)ccc1,"[-0.428323, 0.600866, -0.420659, 0.061477, -0.151411, 0.044496, 0.096271, -0.298405, 0.668728, -0.603726, -0.501606, 0.692482, -0.642578, -0.424589, 0.30016, -0.261331, 0.48279, -0.585009, -0.261921, -0.099148, -0.210213, -0.096362, -0.06132, -0.115535, 0.135054, 0.102248, 0.174481, 0.174481, 0.174481, 0.396646, 0.117909, 0.117909, 0.085581, 0.085581, 0.123209, 0.123209, 0.131984, 0.128593, 0.1435]"
COC(=O)C(C)C(C)OC(=O)c1cccc(OC)c1,"[-0.131304, -0.230137, 0.624511, -0.62607, -0.140803, -0.342252, 0.239005, -0.402366, -0.286656, 0.60869, -0.610754, -0.05245, -0.130395, -0.062652, -0.210387, 0.265787, -0.238917, -0.137758, -0.211096, 0.115014, 0.115014, 0.115014, 0.114525, 0.116959, 0.116959, 0.116959, 0.053551, 0.129621, 0.129621, 0.129621, 0.111641, 0.120283, 0.132676, 0.108851, 0.108851, 0.108851, 0.131994]"
CCOC(=O)c1sc2sc(C#N)c(N)c2c1N,"[-0.36269, 0.126646, -0.297998, 0.594387, -0.637503, -0.337468, 0.094745, -0.034089, 0.095327, -0.240485, 0.358009, -0.594813, 0.314928, -0.600348, -0.176153, 0.331733, -0.588724, 0.115817, 0.115782, 0.119017, 0.064836, 0.065561, 0.384316, 0.368526, 0.368959, 0.351679]"
CCOC(=O)c1ccc2nnc(-c3ccno3)n2c1,"[-0.366374, 0.122247, -0.265056, 0.605995, -0.607974, -0.110891, -0.051943, -0.163336, 0.29336, -0.374803, -0.270418, 0.175815, 0.159586, -0.243983, 0.058893, -0.281757, -0.053297, 0.00116, 0.047458, 0.12026, 0.12026, 0.12026, 0.075841, 0.075841, 0.141442, 0.172606, 0.18621, 0.174354, 0.138243]"
Cn1cnn(CCc2cc(Cl)c3c(c2)OCCCO3)c1=O,"[-0.20872, -0.073718, 0.109513, -0.397504, -0.01924, -0.023242, -0.194449, 0.142335, -0.248722, 0.077556, -0.117634, 0.066211, 0.192378, -0.279392, -0.27063, 0.07767, -0.212718, 0.075519, -0.292786, 0.533984, -0.678577, 0.126562, 0.126562, 0.126562, 0.17882, 0.096348, 0.096348, 0.100241, 0.100241, 0.135918, 0.143894, 0.078202, 0.078202, 0.10594, 0.10594, 0.071194, 0.071194]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@@H](O)[C@H]1C#C,"[-0.339668, 0.238777, -0.117219, 0.28054, -0.537998, 0.289887, -0.585267, 0.455678, -0.63737, -0.037616, -0.475831, 0.160834, 0.119071, -0.585782, 0.138476, -0.58602, 0.160219, -0.048494, -0.344338, 0.068049, 0.087773, 0.388726, 0.388726, 0.131896, 0.068934, 0.418335, 0.074389, 0.44786, 0.100969, 0.276462]"
Cc1nccn1CC([NH3+])C12CC3CC(CC(C3)C1)C2,"[-0.428862, 0.348759, -0.601145, -0.044228, -0.130014, -0.015269, -0.091951, 0.115912, -0.460447, 0.09259, -0.219306, 0.049009, -0.192993, 0.049009, -0.192993, 0.049009, -0.192993, -0.219306, -0.219306, 0.145902, 0.145902, 0.145902, 0.124381, 0.158651, 0.117288, 0.117288, 0.094609, 0.392236, 0.392236, 0.392236, 0.082298, 0.082298, 0.049413, 0.072645, 0.072645, 0.049413, 0.072645, 0.072645, 0.049413, 0.072645, 0.072645, 0.082298, 0.082298, 0.082298, 0.082298]"
Cc1cc2c(c(N)c1C)OC(c1ccco1)CC2=O,"[-0.364041, 0.089334, -0.179046, -0.174429, 0.154769, 0.121797, -0.680339, 0.029082, -0.353438, -0.270397, 0.159832, 0.136617, -0.234364, -0.206448, 0.028913, -0.165987, -0.332802, 0.517146, -0.596926, 0.11831, 0.11831, 0.11831, 0.106052, 0.333776, 0.333776, 0.123107, 0.123107, 0.123107, 0.085868, 0.164699, 0.149735, 0.12884, 0.146865, 0.146865]"
COC=C(NC(=O)Cc1ccc(OC)cc1)c1ccc(N)cc1,"[-0.137457, -0.178188, -0.025146, 0.065352, -0.433955, 0.61805, -0.705863, -0.3181, 0.090844, -0.128692, -0.233274, 0.25491, -0.255748, -0.125443, -0.233274, -0.128692, -0.009097, -0.121063, -0.235405, 0.295375, -0.729083, -0.235405, -0.121063, 0.10372, 0.10372, 0.10372, 0.122737, 0.353885, 0.129928, 0.129928, 0.115603, 0.130377, 0.10461, 0.10461, 0.10461, 0.130377, 0.115603, 0.107146, 0.126512, 0.354837, 0.354837, 0.126512, 0.107146]"
N#CC(CCC(=O)NCC1CCCO1)C1CCCCC1,"[-0.563187, 0.365521, -0.059328, -0.133459, -0.272658, 0.607635, -0.688457, -0.412997, -0.048472, 0.185839, -0.189181, -0.153755, 0.074966, -0.375812, 0.018257, -0.16059, -0.114993, -0.126801, -0.114993, -0.16059, 0.123449, 0.08901, 0.08901, 0.124315, 0.124315, 0.338013, 0.084902, 0.084902, 0.049913, 0.090832, 0.090832, 0.083294, 0.083294, 0.054574, 0.054574, 0.060257, 0.074996, 0.074996, 0.066431, 0.066431, 0.065932, 0.065932, 0.066431, 0.066431, 0.074996, 0.074996]"
IC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,"[-0.154449, -0.18724, 0.161469, -0.388594, 0.355226, -0.635625, 0.098093, -0.629129, 0.160725, -0.618228, 0.130599, -0.582764, 0.138972, 0.138972, 0.059503, 0.048002, 0.451043, 0.074065, 0.434222, 0.04504, 0.396152, 0.056457, 0.44749]"
Cc1c(C=C[C@H](O)C[C@@H](O)CC(=O)[O-])ccc2c1[C@@H](O)C[C@H](C)C2,"[-0.34973, 0.081895, 0.030779, -0.136618, -0.187286, 0.276515, -0.619165, -0.275481, 0.294117, -0.668508, -0.373099, 0.751073, -0.83704, -0.794156, -0.156827, -0.176322, 0.062301, -0.081059, 0.249106, -0.6069, -0.249362, 0.102449, -0.367681, -0.204094, 0.106406, 0.106406, 0.106406, 0.100383, 0.11638, 0.055535, 0.423862, 0.104261, 0.104261, 0.027519, 0.370412, 0.121602, 0.121602, 0.104164, 0.10949, 0.028245, 0.425546, 0.087396, 0.087396, 0.045528, 0.10278, 0.10278, 0.10278, 0.086979, 0.086979]"
O=C1O[C@H](C[C](/N=C(\[NH])N)/C=C/c2ccccc2)c2c1cccc2,"[-0.617009, 0.6085, -0.332091, 0.188195, -0.278366, 0.390126, -0.529393, 0.686169, -0.956562, -0.729623, -0.206423, -0.096403, 0.090404, -0.144755, -0.094161, -0.101262, -0.094161, -0.144755, 0.033093, -0.122349, -0.062468, -0.100143, -0.048035, -0.124309, 0.105988, 0.135533, 0.135533, 0.357507, 0.379589, 0.379589, 0.146666, 0.127209, 0.1137, 0.108869, 0.107939, 0.108869, 0.1137, 0.126744, 0.122381, 0.118894, 0.097074]"
COc1ccc(C)cc1C(O)C[NH2+]C(C)C(N)=O,"[-0.130216, -0.216375, 0.204269, -0.233753, -0.145916, 0.130672, -0.367595, -0.182516, -0.089179, 0.213969, -0.596682, -0.066827, -0.218088, 0.073915, -0.387268, 0.605711, -0.699641, -0.688832, 0.104696, 0.104696, 0.104696, 0.122489, 0.112081, 0.114607, 0.114607, 0.114607, 0.109033, 0.057168, 0.43964, 0.116501, 0.116501, 0.351326, 0.351326, 0.137665, 0.137119, 0.137119, 0.137119, 0.40568, 0.40568]"
CCCCCC(=O)Nc1c(C)n(-c2ccccc2)n(C)c1=O,"[-0.327801, -0.072959, -0.133238, -0.096709, -0.274448, 0.618587, -0.720359, -0.374439, -0.083399, 0.19199, -0.399427, -0.063077, 0.146797, -0.168404, -0.077772, -0.103561, -0.077772, -0.168404, -0.06365, -0.234784, 0.407909, -0.64843, 0.097966, 0.097966, 0.097966, 0.062466, 0.062466, 0.064304, 0.064304, 0.077152, 0.077152, 0.114824, 0.114824, 0.361004, 0.153681, 0.153681, 0.153681, 0.13001, 0.113268, 0.111718, 0.113268, 0.13001, 0.123881, 0.123881, 0.123881]"
O=C(C1CCCN1C(=O)c1cc2cnsc2s1)N1CCCCC1,"[-0.658073, 0.456469, 0.028622, -0.155569, -0.125088, -0.018423, -0.15583, 0.514557, -0.656164, -0.116838, -0.147013, 0.006099, 0.090122, -0.422047, 0.201551, -0.09351, 0.133359, -0.164309, -0.013886, -0.144663, -0.120053, -0.144663, -0.013886, 0.083965, 0.096997, 0.096997, 0.089823, 0.089823, 0.076567, 0.076567, 0.172607, 0.152257, 0.077045, 0.077045, 0.083834, 0.083834, 0.070059, 0.070059, 0.083834, 0.083834, 0.077045, 0.077045]"
Cc1cccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)c1,"[-0.372571, 0.176362, -0.177203, -0.080885, -0.20182, 0.210941, -0.275585, 0.534101, -0.636236, -0.157874, -0.050526, -0.18403, -0.051248, 0.112353, -0.388052, 0.41167, -0.445833, -0.130534, 0.167703, -0.633335, -0.244683, 0.120333, 0.118966, 0.119235, 0.110012, 0.110793, 0.126413, 0.121684, 0.088784, 0.089381, 0.101596, 0.089198, 0.080596, 0.139511, 0.143803, 0.133221, 0.116679, 0.047636, 0.442006, 0.117437]"
COC(=O)c1cc(Cn2ccc(Cl)n2)c(C)s1,"[-0.123881, -0.252129, 0.610821, -0.615616, -0.177225, -0.116646, -0.014539, -0.079155, 0.19962, -0.060243, -0.291483, 0.223785, -0.096998, -0.462021, 0.083177, -0.372522, 0.06302, 0.113049, 0.113049, 0.113049, 0.142536, 0.121706, 0.121706, 0.154674, 0.173485, 0.142926, 0.142926, 0.142926]"
COc1cc(Cl)c(C(C)(O)C2CCC[NH2+]C2)cc1Cl,"[-0.121952, -0.22069, 0.222357, -0.29132, 0.146095, -0.119381, -0.06922, 0.357368, -0.439832, -0.626348, -0.082753, -0.157665, -0.150713, -0.005303, -0.197918, -0.018742, -0.160342, 0.037532, -0.12083, 0.111397, 0.111397, 0.111397, 0.15128, 0.131623, 0.131623, 0.131623, 0.430621, 0.065756, 0.083271, 0.083271, 0.093447, 0.093447, 0.104815, 0.104815, 0.371439, 0.371439, 0.099768, 0.099768, 0.137458]"
Cc1sc2nc(-c3ncccn3)[nH]c(=O)c2c1-c1ccccc1,"[-0.361798, 0.068985, 0.03322, 0.186251, -0.476634, 0.339021, 0.310847, -0.382944, 0.157945, -0.17437, 0.165899, -0.427221, -0.376657, 0.583696, -0.645203, -0.18728, -0.019158, 0.086233, -0.147338, -0.095604, -0.103486, -0.097199, -0.150324, 0.136926, 0.136926, 0.136926, 0.114884, 0.154249, 0.114884, 0.358986, 0.117138, 0.109721, 0.105618, 0.109721, 0.117138]"
CCC([NH2+]CC(O)c1c(F)cccc1F)c1ccccc1,"[-0.317378, -0.13785, 0.098063, -0.227953, -0.074877, 0.241234, -0.589218, -0.231266, 0.282451, -0.152964, -0.261888, -0.026673, -0.25977, 0.292063, -0.156542, 0.041781, -0.146294, -0.089995, -0.099647, -0.091377, -0.142852, 0.10569, 0.10569, 0.10569, 0.091677, 0.091677, 0.102639, 0.347631, 0.347631, 0.125501, 0.125501, 0.070633, 0.44056, 0.15041, 0.122691, 0.15041, 0.120978, 0.109335, 0.106296, 0.109335, 0.120978]"
CCOC(=O)c1oc(=NC(=O)c2ccccc2)sc1OCC,"[-0.362861, 0.124359, -0.276183, 0.583905, -0.620911, -0.080056, -0.149123, 0.426822, -0.556094, 0.597761, -0.59128, -0.061432, -0.090676, -0.097365, -0.068084, -0.097365, -0.090676, 0.039946, 0.160461, -0.154858, 0.104826, -0.35816, 0.118789, 0.118789, 0.118789, 0.073438, 0.073438, 0.110903, 0.116867, 0.114112, 0.116867, 0.110903, 0.089724, 0.089724, 0.121568, 0.121568, 0.121568]"
CCCC1=C(C(=O)OCC)C(c2ccco2)N2N=C(C)NC2=[NH+]1,"[-0.327135, -0.069364, -0.213898, 0.272771, -0.281399, 0.619608, -0.622758, -0.257008, 0.118453, -0.358051, 0.053475, 0.129513, -0.211386, -0.202824, 0.038454, -0.155472, 0.027516, -0.39226, 0.444175, -0.440129, -0.365236, 0.467346, -0.38643, 0.102948, 0.102948, 0.102948, 0.071229, 0.071229, 0.113416, 0.113416, 0.073645, 0.073645, 0.118842, 0.118842, 0.118842, 0.130475, 0.164024, 0.15165, 0.133111, 0.168809, 0.168809, 0.168809, 0.426442, 0.417959]"
c1cc(C2OC3CCC[NH+]3C2c2ccncc2)ccn1,"[0.11348, -0.181477, 0.104229, 0.110666, -0.337221, 0.296733, -0.22206, -0.130918, -0.044829, -0.054835, 0.01477, 0.085855, -0.183627, 0.116205, -0.422462, 0.116205, -0.183627, -0.181477, 0.11348, -0.437162, 0.097367, 0.127438, 0.099004, 0.09334, 0.11533, 0.11533, 0.095664, 0.095664, 0.116769, 0.116769, 0.354799, 0.147332, 0.153935, 0.100297, 0.100297, 0.153935, 0.127438, 0.097367]"
[NH3+]CCc1scnc1-c1ccc(Br)cc1,"[-0.445692, 0.065873, -0.193377, -0.031977, 0.0556, 0.030185, -0.424202, 0.119988, 0.039158, -0.111141, -0.139616, 0.115647, -0.146829, -0.139616, -0.111141, 0.397812, 0.397812, 0.397812, 0.093616, 0.093616, 0.122093, 0.122093, 0.164462, 0.12899, 0.134921, 0.134921, 0.12899]"
Nn1cc(-c2ccccc2)nc1SCc1cccc2c1OCCO2,"[-0.608941, 0.190721, -0.209621, 0.109786, 0.047459, -0.142925, -0.099705, -0.116304, -0.099705, -0.142925, -0.517105, 0.188509, -0.118361, -0.14768, 0.021469, -0.164245, -0.107149, -0.200968, 0.149205, 0.092306, -0.249034, 0.017181, 0.020152, -0.272088, 0.342613, 0.342613, 0.162703, 0.108785, 0.106768, 0.103852, 0.106768, 0.108785, 0.117416, 0.117416, 0.114837, 0.113058, 0.135876, 0.095916, 0.095916, 0.093323, 0.093323]"
C=CCc1cccc2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)oc12,"[-0.361332, -0.022076, -0.163332, 0.017895, -0.107326, -0.107719, -0.112931, -0.020104, -0.010577, -0.227137, 0.527965, -0.667409, -0.139761, -0.10707, 0.244467, -0.400749, -0.3945, 0.244467, -0.400749, -0.10707, 0.599755, -0.615392, -0.23055, 0.193125, 0.139183, 0.139183, 0.095839, 0.102128, 0.102128, 0.122954, 0.121774, 0.132491, 0.171272, 0.104303, 0.104303, 0.040378, 0.123865, 0.123865, 0.123865, 0.040378, 0.123865, 0.123865, 0.123865, 0.104303, 0.104303]"
CC(=O)OC(C#N)c1ccccc1Br,"[-0.510252, 0.729194, -0.596873, -0.311674, 0.127919, 0.2891, -0.464439, -0.010228, -0.112131, -0.090186, -0.06254, -0.139082, 0.073153, -0.102346, 0.173883, 0.173883, 0.173883, 0.148934, 0.134384, 0.119096, 0.120269, 0.136052]"
O=S(=O)(CC1CCC[NH2+]C1)Nc1ccncc1,"[-0.621549, 1.26706, -0.621549, -0.375903, 0.030472, -0.176818, -0.156114, -0.001966, -0.196937, -0.042906, -0.527997, 0.321803, -0.263037, 0.12611, -0.494633, 0.12611, -0.263037, 0.191558, 0.191558, 0.081955, 0.081863, 0.081863, 0.096854, 0.096854, 0.100808, 0.100808, 0.375336, 0.375336, 0.117488, 0.117488, 0.382585, 0.146475, 0.092793, 0.092793, 0.146475]"
COC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)[NH2+]C2(C)C,"[-0.13325, -0.218746, 0.60926, -0.599134, -0.263376, 0.199753, -0.379723, 0.590108, -0.592189, -0.163257, -0.201682, -0.201682, 0.062157, -0.148414, 0.07892, -0.255261, 0.35834, -0.425689, -0.425689, -0.334372, 0.358557, -0.432033, -0.432033, 0.113163, 0.113163, 0.113163, 0.331762, 0.140146, 0.123468, 0.123468, 0.123468, 0.123468, 0.121993, 0.121993, 0.136367, 0.136367, 0.136367, 0.136367, 0.136367, 0.136367, 0.367582, 0.367582, 0.141135, 0.141135, 0.141135, 0.141135, 0.141135, 0.141135]"
COCn1c(C(O)c2ccccc2)cc2ccccc12,"[-0.126404, -0.314366, 0.139321, -0.118514, 0.090117, 0.172439, -0.59809, 0.034942, -0.139551, -0.094936, -0.10732, -0.094936, -0.139551, -0.318232, 0.031353, -0.144082, -0.13869, -0.10977, -0.194016, 0.11669, 0.096971, 0.096971, 0.096971, 0.08233, 0.08233, 0.044306, 0.434531, 0.109015, 0.105946, 0.105824, 0.105946, 0.109015, 0.143373, 0.114583, 0.103134, 0.103846, 0.118508]"
CC(NC(=O)N1CCCC1CO)C(=O)N1CCCCC1C,"[-0.374099, 0.09995, -0.474788, 0.636855, -0.714472, -0.250254, -0.008496, -0.132721, -0.17851, 0.090885, 0.066299, -0.633599, 0.464304, -0.654536, -0.186528, -0.022418, -0.147583, -0.117738, -0.181491, 0.182486, -0.387342, 0.125311, 0.125311, 0.125311, 0.082731, 0.314985, 0.073688, 0.073688, 0.084248, 0.084248, 0.095168, 0.095168, 0.054573, 0.063793, 0.063793, 0.427552, 0.082004, 0.082004, 0.081778, 0.081778, 0.071897, 0.071897, 0.086128, 0.086128, 0.046781, 0.114612, 0.114612, 0.114612]"
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,"[-0.633815, 0.714961, -0.328359, 0.171393, -0.050875, -0.132994, -0.141631, -0.033236, -0.042801, 0.052204, 0.079762, -0.585934, -0.177614, -0.114233, -0.185369, -0.156717, -0.165346, 0.037064, -0.364495, 0.505809, -0.579799, -0.274547, -0.153345, -0.045958, -0.514127, 0.053172, 0.093457, 0.089315, 0.089315, 0.059305, 0.059863, 0.059523, 0.059523, 0.38791, 0.080141, 0.080141, 0.073709, 0.073709, 0.090501, 0.090501, 0.078341, 0.078341, 0.079699, 0.079699, 0.121976, 0.121976, 0.121976, 0.129603, 0.129603, 0.084008, 0.084008, 0.063312, 0.169125, 0.169125, 0.169125]"
O=C1C2C=CC(C2)N1C[NH+](Cc1cccc(F)c1)C1CC1,"[-0.617289, 0.536788, -0.098478, -0.122551, -0.17534, 0.11878, -0.201221, -0.243585, 0.047271, -0.046137, -0.101852, 0.105389, -0.168591, -0.052303, -0.233583, 0.310252, -0.170718, -0.296263, 0.066051, -0.241262, -0.247536, 0.122732, 0.135381, 0.137848, 0.11525, 0.107555, 0.107555, 0.148013, 0.148013, 0.308611, 0.142855, 0.142855, 0.122056, 0.116816, 0.146131, 0.17712, 0.12259, 0.132698, 0.132698, 0.132698, 0.132698]"
CCC(C)(C)c1ncc(C(C(=O)[O-])C(C)(C)C)cn1,"[-0.317426, -0.115977, 0.138562, -0.372975, -0.372975, 0.370414, -0.443995, 0.100374, 0.025413, -0.205822, 0.707433, -0.77542, -0.851826, 0.267059, -0.388776, -0.388776, -0.388776, 0.100374, -0.443995, 0.100936, 0.100936, 0.100936, 0.067275, 0.067275, 0.107387, 0.107387, 0.107387, 0.107387, 0.107387, 0.107387, 0.101253, 0.0871, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.101253]"
[NH2+]=C(N1Cc2c3c(ccc2)cccc3C1)Nc1ccc(N)cc1,"[-0.665217, 0.56487, -0.184442, -0.060062, 0.048632, -0.035786, 0.076272, -0.154699, -0.090808, -0.153935, -0.156596, -0.089689, -0.156007, 0.048262, -0.062437, -0.424525, 0.172783, -0.168299, -0.216325, 0.30136, -0.725755, -0.217059, -0.164062, 0.386575, 0.404346, 0.092238, 0.122491, 0.112879, 0.110249, 0.119501, 0.115605, 0.110446, 0.121206, 0.097169, 0.115957, 0.364338, 0.130909, 0.129709, 0.353898, 0.366198, 0.126373, 0.13344]"
CCC(C(=O)[O-])c1ccc2snc(OC)c2c1,"[-0.32551, -0.078852, -0.159779, 0.708581, -0.855585, -0.807945, 0.095039, -0.115089, -0.123424, 0.008605, 0.112921, -0.542122, 0.395361, -0.205988, -0.123544, -0.065588, -0.149563, 0.099832, 0.099832, 0.099832, 0.070646, 0.070646, 0.089357, 0.115883, 0.132452, 0.110277, 0.110277, 0.110277, 0.12317]"
Brc1cccc2ccnc(OCC3CCC[NH2+]3)c12,"[-0.12376, 0.100387, -0.150116, -0.055368, -0.14565, 0.125916, -0.232405, 0.101875, -0.484749, 0.410251, -0.227669, -0.00379, 0.134144, -0.174604, -0.145715, 0.011088, -0.213661, -0.118269, 0.133254, 0.124477, 0.122929, 0.136227, 0.096835, 0.089596, 0.089596, 0.094367, 0.094561, 0.094561, 0.092108, 0.092108, 0.09967, 0.09967, 0.366068, 0.366068]"
COc1ccc(OC(C)C(=O)[O-])c2c(=O)ccccc12,"[-0.133139, -0.218515, 0.207496, -0.204149, -0.163232, 0.20125, -0.313739, 0.117233, -0.380073, 0.662733, -0.802779, -0.801918, -0.155372, 0.518712, -0.565202, -0.249768, -0.024084, -0.100863, -0.111202, -0.001059, 0.107533, 0.107533, 0.107533, 0.134519, 0.134162, 0.073129, 0.119198, 0.119198, 0.119198, 0.151924, 0.121531, 0.115229, 0.106984]"
O[C@]1(c2ccccc2)N(CCCCC)c2[n+](ccc[nH+]2)C1,"[-0.581446, 0.40039, -0.050826, -0.115261, -0.081971, -0.087232, -0.084781, -0.121096, -0.187999, -0.030683, -0.164551, -0.118524, -0.070892, -0.328905, 0.43429, 0.015109, 0.166772, -0.224829, 0.205651, -0.245268, -0.159122, 0.44524, 0.126875, 0.112704, 0.114277, 0.115255, 0.133076, 0.119108, 0.128063, 0.088505, 0.074635, 0.073741, 0.073506, 0.065032, 0.06372, 0.098654, 0.09799, 0.096841, 0.211577, 0.212166, 0.208625, 0.402111, 0.179908, 0.189565]"
COCC([NH3+])(c1ccccc1)c1nc2ccccc2n1C,"[-0.135598, -0.261028, -0.042294, 0.160803, -0.476213, 0.002525, -0.130015, -0.084692, -0.090519, -0.084692, -0.130015, 0.221901, -0.534464, 0.149929, -0.162978, -0.114975, -0.099935, -0.179743, 0.083944, -0.030576, -0.218566, 0.099772, 0.099772, 0.099772, 0.110506, 0.110506, 0.39835, 0.39835, 0.39835, 0.126336, 0.113502, 0.11422, 0.113502, 0.126336, 0.125257, 0.109074, 0.11037, 0.126317, 0.125637, 0.125637, 0.125637]"
Cn1cc(NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)cn1,"[-0.262605, 0.250835, -0.201506, 0.147664, -0.40798, 0.606702, -0.595723, -0.355195, 0.401409, -0.42542, -0.42542, -0.537516, 0.763934, -0.735199, -0.347075, 0.452021, -0.431042, -0.431042, -0.431042, -0.114497, -0.442161, 0.13204, 0.13204, 0.13204, 0.171348, 0.361139, 0.140186, 0.140186, 0.115724, 0.115724, 0.115724, 0.115724, 0.115724, 0.115724, 0.360518, 0.12544, 0.12544, 0.12544, 0.12544, 0.12544, 0.12544, 0.12544, 0.12544, 0.12544, 0.128058]"
Cc1c(Cl)ncc(F)c1I,"[-0.366019, 0.083372, 0.232925, -0.117517, -0.387321, -0.000881, 0.22323, -0.136401, -0.083519, 0.001571, 0.133675, 0.133675, 0.133675, 0.149536]"
Cc1cc(C)c(CC(=O)Cc2nc(C)cs2)c(C)c1,"[-0.371297, 0.169161, -0.244137, 0.113849, -0.372274, -0.031934, -0.309028, 0.567961, -0.563493, -0.343824, 0.243234, -0.487103, 0.287407, -0.390211, -0.299013, 0.04819, 0.113849, -0.372274, -0.244137, 0.116851, 0.116851, 0.116851, 0.112642, 0.120906, 0.120906, 0.120906, 0.141982, 0.141982, 0.159258, 0.159258, 0.130441, 0.130441, 0.130441, 0.189999, 0.120906, 0.120906, 0.120906, 0.112642]"
Cc1ncc(C[NH+]2CC[NH2+]CC2)c2c1OCCO2,"[-0.39434, 0.251203, -0.481332, 0.051349, -0.085969, -0.07567, -0.004242, -0.085662, -0.039786, -0.19354, -0.039786, -0.085662, 0.148737, 0.038355, -0.230495, 0.008459, 0.010969, -0.214453, 0.133674, 0.133674, 0.133674, 0.113264, 0.141937, 0.141937, 0.326016, 0.144829, 0.144829, 0.137197, 0.137197, 0.376227, 0.376227, 0.137197, 0.137197, 0.144829, 0.144829, 0.103692, 0.103692, 0.104873, 0.104873]"
O=C(c1cn2ccnc(-c3ccccc3)c2n1)N1CCCCCC1,"[-0.681204, 0.491379, 0.067375, -0.151561, 0.095374, -0.056596, 0.017297, -0.403641, 0.164897, 0.02474, -0.125111, -0.095192, -0.087559, -0.094682, -0.125501, 0.209324, -0.501025, -0.143393, -0.009438, -0.145832, -0.130016, -0.12588, -0.142364, -0.023253, 0.193027, 0.165512, 0.118787, 0.111405, 0.113879, 0.107744, 0.113879, 0.111405, 0.078148, 0.078148, 0.086184, 0.086184, 0.069724, 0.069724, 0.069724, 0.069724, 0.086184, 0.086184, 0.078148, 0.078148]"
CC(O)c1nc2ccccc2n1C[NH+]1CCN(c2ccccc2)CC1,"[-0.405048, 0.240482, -0.582275, 0.265817, -0.562103, 0.158329, -0.162354, -0.11284, -0.098255, -0.183802, 0.079218, -0.092825, 0.026314, -0.026295, -0.065288, -0.056088, -0.213184, 0.178937, -0.208026, -0.082802, -0.137636, -0.082802, -0.208026, -0.056088, -0.065288, 0.128911, 0.128911, 0.128911, 0.070577, 0.436896, 0.126551, 0.110862, 0.111201, 0.139251, 0.146781, 0.146781, 0.317299, 0.127646, 0.127646, 0.097864, 0.097864, 0.120345, 0.10686, 0.102543, 0.10686, 0.120345, 0.097864, 0.097864, 0.127646, 0.127646]"
OC(CC1(c2ccccc2)CCC1)c1ccccn1,"[-0.635998, 0.206864, -0.240441, 0.124327, 0.057632, -0.153505, -0.099316, -0.120238, -0.099316, -0.153505, -0.193915, -0.124546, -0.193915, 0.192457, -0.17769, -0.027112, -0.15373, 0.102798, -0.441334, 0.437847, 0.042246, 0.088506, 0.088506, 0.108712, 0.102694, 0.103861, 0.102694, 0.108712, 0.08212, 0.08212, 0.072254, 0.072254, 0.08212, 0.08212, 0.131931, 0.12177, 0.127028, 0.092984]"
CCOCC[NH+]1CCC2N=c3c(Cl)cccc3=C2C1,"[-0.369441, 0.119658, -0.332153, 0.025875, -0.073231, -0.003572, -0.045271, -0.169155, 0.106981, -0.545279, 0.202927, 0.068898, -0.123728, -0.112525, -0.086566, -0.110298, -0.032852, 0.060596, -0.092577, 0.115445, 0.115445, 0.115445, 0.050846, 0.050846, 0.073886, 0.073886, 0.126295, 0.126295, 0.334978, 0.12669, 0.12669, 0.110923, 0.110923, 0.137665, 0.147009, 0.120384, 0.124504, 0.161779, 0.161779]"
CCn1c(C(C)C)c(N)c(=O)n1-c1ccc(Br)cc1,"[-0.357003, 0.002556, -0.055515, 0.034025, 0.09903, -0.361571, -0.361571, 0.003897, -0.677901, 0.423896, -0.636587, -0.138217, 0.169761, -0.153468, -0.126632, 0.101942, -0.152053, -0.126632, -0.153468, 0.112898, 0.112898, 0.112898, 0.082184, 0.082184, 0.081004, 0.110592, 0.110592, 0.110592, 0.110592, 0.110592, 0.110592, 0.341438, 0.341438, 0.131716, 0.135793, 0.135793, 0.131716]"
Ic1ccccc1-c1nc(-c2ccncc2)no1,"[-0.076134, -0.021518, -0.105988, -0.050278, -0.105988, -0.021518, -0.049038, 0.390794, -0.475627, 0.309814, 0.068847, -0.149102, 0.110677, -0.413049, 0.110677, -0.149102, -0.2868, -0.075323, 0.129737, 0.122877, 0.129737, 0.136528, 0.131808, 0.103081, 0.103081, 0.131808]"
O(N=C(Nc1cc2c(cc1)-c1c(cc(NC(=NOC)N)cc1)C2)N)C,"[-0.182671, -0.547653, 0.558161, -0.448933, 0.231339, -0.263558, 0.086512, -0.013109, -0.12643, -0.217584, -0.017468, 0.088124, -0.259927, 0.229781, -0.457314, 0.554791, -0.54273, -0.184664, -0.137836, -0.737699, -0.217546, -0.124754, -0.213199, -0.72955, -0.137777, 0.356756, 0.127319, 0.111878, 0.131419, 0.138111, 0.369979, 0.109478, 0.0996, 0.096506, 0.362871, 0.386729, 0.11806, 0.117092, 0.117407, 0.117168, 0.357818, 0.387025, 0.098366, 0.098616, 0.109501]"
O(c1cc2c3c(c1)CC[NH+](C)C3Cc1c-2c(N)ccc1)C,"[-0.246939, 0.274907, -0.2793, 0.081206, -0.097882, 0.099766, -0.30815, -0.19207, -0.034135, 0.011122, -0.242354, 0.095165, -0.231739, 0.096136, -0.138393, 0.280943, -0.684015, -0.251788, -0.073397, -0.221313, -0.125145, 0.135901, 0.132609, 0.11978, 0.11168, 0.113144, 0.11788, 0.342006, 0.143602, 0.147228, 0.147307, 0.102869, 0.112248, 0.105993, 0.362288, 0.331718, 0.127378, 0.104697, 0.112605, 0.100586, 0.102539, 0.113317]"
N#Cc1cccnc1-n1c(N2CCCC(CO)C2)nc2ccccc12,"[-0.473095, 0.328094, -0.065436, -0.032886, -0.136303, 0.141901, -0.404679, 0.321516, -0.217128, 0.418264, -0.200908, -0.020023, -0.141477, -0.151972, -0.029537, 0.099427, -0.649172, -0.045616, -0.574622, 0.15918, -0.176707, -0.115975, -0.111139, -0.183172, 0.105273, 0.167409, 0.150671, 0.120755, 0.072881, 0.072881, 0.084599, 0.084599, 0.077695, 0.077695, 0.05111, 0.051494, 0.051494, 0.449107, 0.084485, 0.084485, 0.127431, 0.108261, 0.110062, 0.129079]"
Brc1csc2snc(-c3ncco3)c12,"[-0.063023, 0.071411, -0.233618, 0.176536, -0.089935, 0.25662, -0.406108, 0.160954, 0.335147, -0.466921, -0.041565, 0.013534, -0.171676, -0.069596, 0.206907, 0.15697, 0.164364]"
CC(C)NC(=O)c1ccc(-n2cc(CCO)cn2)o1,"[-0.395138, 0.271102, -0.395138, -0.412752, 0.508325, -0.690925, 0.054856, -0.15629, -0.281216, 0.294905, 0.123999, -0.120909, 0.019041, -0.182296, 0.134828, -0.648643, -0.033981, -0.385861, -0.212573, 0.116441, 0.116441, 0.116441, 0.048943, 0.116441, 0.116441, 0.116441, 0.340276, 0.178126, 0.190605, 0.172171, 0.096936, 0.096936, 0.049191, 0.049191, 0.439372, 0.148274]"
CC(CC1CC(C)(C)OC1=O)C(=O)Nc1nncs1,"[-0.347435, -0.061274, -0.160915, -0.090519, -0.258907, 0.406643, -0.433098, -0.433098, -0.345921, 0.637016, -0.641223, 0.581137, -0.55797, -0.407506, 0.33262, -0.376159, -0.261916, -0.015512, 0.065136, 0.121541, 0.121541, 0.121541, 0.117962, 0.087601, 0.087601, 0.12736, 0.110551, 0.110551, 0.131165, 0.131165, 0.131165, 0.131165, 0.131165, 0.131165, 0.389029, 0.186632]"
CCC(C)n1c(O)c(C#N)c(C)c(C(=O)c2ccco2)c1=O,"[-0.319678, -0.137556, 0.189603, -0.391244, -0.209616, 0.458096, -0.436832, -0.260803, 0.33783, -0.520099, 0.23478, -0.388102, -0.293063, 0.428958, -0.550832, 0.047501, -0.139424, -0.194315, 0.085309, -0.140339, 0.516012, -0.612986, 0.103727, 0.103727, 0.103727, 0.082822, 0.082822, 0.073748, 0.122437, 0.122437, 0.122437, 0.465758, 0.147204, 0.147204, 0.147204, 0.166357, 0.161145, 0.144043]"
[P@]([O-])(=O)([C@H](NC(=O)/C=C/c1cc2c(cc1)OCO2)C)CC([O-])=O,"[1.067476, -0.791559, -0.802244, -0.043695, -0.396758, 0.568754, -0.619336, -0.148395, -0.158152, 0.119732, -0.263401, 0.140954, 0.126708, -0.192798, -0.123505, -0.268214, 0.227304, -0.268953, -0.330834, -0.497873, 0.732424, -0.754146, -0.746197, 0.055344, 0.271365, 0.142073, 0.083914, 0.115699, 0.119213, 0.141046, 0.043314, 0.042864, 0.111446, 0.042097, 0.090336, 0.08773, 0.076266]"
Cc1ccn(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)n1,"[-0.391546, 0.295637, -0.295861, 0.016112, -0.062753, 1.199116, -0.591357, -0.591357, -0.357781, 0.002794, -0.167626, -0.164375, -0.022572, -0.309386, 0.471067, -0.511866, 0.157317, -0.384522, -0.384522, -0.445526, 0.135763, 0.135763, 0.135763, 0.165073, 0.149553, 0.193931, 0.193931, 0.10385, 0.10385, 0.085439, 0.085439, 0.080408, 0.137144, 0.137144, 0.115992, 0.115992, 0.115992, 0.115992, 0.115992, 0.115992]"
CCC(C)(C)NC(=O)C(C)Sc1nnc(OC(C)C)s1,"[-0.31863, -0.154823, 0.358708, -0.411737, -0.411737, -0.45765, 0.56974, -0.636825, -0.059868, -0.348936, -0.046775, 0.109163, -0.251318, -0.404228, 0.332604, -0.234669, 0.295258, -0.403427, -0.403427, 0.025467, 0.103226, 0.103226, 0.103226, 0.081829, 0.081829, 0.1171, 0.1171, 0.1171, 0.1171, 0.1171, 0.1171, 0.351034, 0.11948, 0.125894, 0.125894, 0.125894, 0.065461, 0.127252, 0.127252, 0.127252, 0.127252, 0.127252, 0.127252]"
COC(=O)C1(C)Cc2cc(OC(C)=O)c(OC(C)=O)cc2N1,"[-0.127789, -0.236567, 0.572001, -0.60795, 0.191813, -0.405286, -0.221405, 0.031557, -0.217942, 0.112128, -0.290005, 0.734314, -0.518288, -0.618322, 0.153934, -0.290593, 0.736049, -0.518288, -0.618322, -0.300588, 0.216276, -0.461304, 0.113937, 0.113937, 0.113937, 0.134227, 0.134227, 0.134227, 0.113976, 0.113976, 0.154586, 0.174956, 0.174956, 0.174956, 0.174956, 0.174956, 0.174956, 0.170237, 0.337577]"
Cn1c(=O)c2c(=O)c(Cl)c(N)[nH]c2n(C)c1=O,"[-0.204805, -0.183196, 0.551809, -0.610744, -0.364423, 0.426621, -0.67347, -0.224129, -0.090751, 0.431071, -0.635649, -0.363389, 0.367754, -0.138978, -0.230751, 0.608509, -0.635038, 0.125227, 0.125227, 0.125227, 0.392393, 0.392393, 0.384798, 0.141431, 0.141431, 0.141431]"
FC1(F)C(=O)N([C@H]2O[C@H](CO)[C@@H](O)C2)C=C[C@@]1(O)C#C,"[-0.1939, 0.361179, -0.1939, 0.417651, -0.549189, -0.173946, 0.315502, -0.366293, 0.104979, 0.061839, -0.627293, 0.222707, -0.630458, -0.301962, 0.047339, -0.287322, 0.287589, -0.601488, -0.085682, -0.307789, 0.070988, 0.07154, 0.066878, 0.066878, 0.44563, 0.047161, 0.447706, 0.134761, 0.134761, 0.118245, 0.16084, 0.452798, 0.282251]"
CC(C)(C)OC(=O)NCc1c(C(F)(F)F)cnc2[nH]ccc12,"[-0.433085, 0.455745, -0.433085, -0.433085, -0.390004, 0.758685, -0.684443, -0.477088, 0.002203, 0.108916, -0.264195, 0.777086, -0.255889, -0.255889, -0.255889, 0.105273, -0.464207, 0.333998, -0.311846, 0.033529, -0.27206, -0.065015, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.353117, 0.082445, 0.082445, 0.099492, 0.395815, 0.134593, 0.145029]"
CC1=NCCN=C2C(=O)N(c3ccc(F)cc3)C(c3ccccn3)C12,"[-0.429522, 0.376116, -0.488149, -0.004534, -0.001232, -0.369367, 0.154189, 0.463993, -0.628151, -0.175874, 0.160539, -0.131664, -0.216358, 0.296997, -0.169004, -0.216358, -0.131664, 0.039267, 0.197067, -0.185596, -0.021072, -0.146661, 0.108621, -0.399888, -0.166859, 0.144755, 0.144755, 0.144755, 0.081616, 0.081616, 0.096619, 0.096619, 0.138911, 0.153312, 0.153312, 0.138911, 0.085267, 0.147465, 0.122552, 0.129958, 0.092984, 0.131757]"
Cc1cc(C#N)c2cc(OC(F)(F)F)ccc2n1,"[-0.418099, 0.360333, -0.187325, 0.04825, 0.315536, -0.465653, 0.021046, -0.235869, 0.284338, -0.397224, 0.97417, -0.25464, -0.268381, -0.261124, -0.179652, -0.121463, 0.206423, -0.461824, 0.142427, 0.143711, 0.131605, 0.17298, 0.162481, 0.155573, 0.132382]"
BrC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+]([O-])=O)[C@H](O)[C@@H]1O,"[-0.164602, -0.149369, 0.151025, -0.38078, 0.267722, -0.411542, 0.437682, -0.525837, 0.330217, -0.561903, 0.488397, -0.593554, -0.239525, 0.618436, -0.46071, -0.454051, 0.110297, -0.599305, 0.143563, -0.613005, 0.134699, 0.139067, 0.079268, 0.054874, 0.294575, 0.105271, 0.398325, 0.372012, 0.075572, 0.450066, 0.076151, 0.426964]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)N(C)c2ccc(F)cc21,"[-0.392718, 0.208029, -0.392718, -0.04548, -0.360026, 0.51722, -0.685285, -0.314978, 0.281089, -0.410862, 0.652058, -0.62756, -0.321751, 0.065314, 0.481528, -0.607878, -0.111362, -0.203895, 0.106548, -0.153015, -0.224581, 0.278667, -0.170575, -0.248747, 0.000649, 0.123784, 0.123784, 0.123784, 0.057934, 0.123784, 0.123784, 0.123784, 0.356132, 0.367781, 0.167857, 0.167857, 0.122613, 0.122613, 0.122613, 0.134797, 0.15307, 0.164356]"
Fc1ccc(NC(=O)[C]([C](N2CCCC2)N)C(=O)OCC)cc1,"[-0.176839, 0.270864, -0.223225, -0.170801, 0.226198, -0.435952, 0.581357, -0.695471, -0.542137, 0.466703, -0.093742, -0.02114, -0.138923, -0.138923, -0.02114, -0.64796, 0.601453, -0.704905, -0.292932, 0.126982, -0.366788, -0.170801, -0.223225, 0.144089, 0.127986, 0.284616, 0.084967, 0.084967, 0.087301, 0.087301, 0.087301, 0.087301, 0.084967, 0.084967, 0.394692, 0.394692, 0.064989, 0.064989, 0.118051, 0.118051, 0.118051, 0.127986, 0.144089]"
s1c2c(cccc2)c([C@H](c2scnc2)C)c1CC[NH+](C)C,"[-0.029307, 0.012233, 0.012142, -0.129682, -0.10824, -0.095861, -0.140445, -0.058896, 0.036473, -0.013822, 0.047574, 0.025854, -0.404708, -0.02515, -0.352351, 0.00778, -0.192097, -0.037896, 0.078586, -0.247903, -0.242124, 0.101743, 0.109999, 0.107206, 0.124586, 0.097374, 0.161373, 0.127878, 0.116994, 0.113568, 0.12206, 0.118178, 0.127027, 0.107115, 0.120247, 0.336955, 0.138091, 0.148503, 0.146778, 0.141538, 0.138772, 0.151854]"
S(=O)(=O)(NC(=O)/C(=C\C)C)c1ncc(C(F)(F)F)cc1,"[1.217878, -0.600121, -0.600121, -0.569594, 0.627416, -0.621387, -0.044243, -0.047097, -0.330579, -0.360442, 0.061616, -0.281365, 0.118798, -0.157169, 0.769585, -0.250127, -0.250127, -0.250127, -0.00585, -0.106136, 0.342049, 0.108149, 0.119598, 0.119598, 0.119598, 0.129542, 0.129542, 0.129542, 0.137853, 0.162658, 0.181061]"
CC(C)S(=O)(=O)N(CC1(CO)COC1)c1ccccc1F,"[-0.350241, -0.034011, -0.350241, 1.148292, -0.63563, -0.63563, -0.319586, -0.075721, 0.04824, 0.078518, -0.611216, 0.024102, -0.384665, 0.024102, 0.060532, -0.147555, -0.103968, -0.059536, -0.219072, 0.228058, -0.140903, 0.126508, 0.126508, 0.126508, 0.142631, 0.126508, 0.126508, 0.126508, 0.096009, 0.096009, 0.063472, 0.063472, 0.438936, 0.06935, 0.06935, 0.06935, 0.06935, 0.140122, 0.114341, 0.115881, 0.148808]"
N#CCCC(C#N)(CCC#N)c1nc2ccccc2s1,"[-0.561127, 0.403907, -0.186585, -0.177275, 0.079317, 0.317391, -0.476055, -0.177275, -0.186585, 0.403907, -0.561127, 0.167551, -0.412521, 0.183879, -0.154755, -0.095378, -0.090925, -0.128575, -0.015479, 0.026639, 0.161396, 0.161396, 0.124481, 0.124481, 0.124481, 0.124481, 0.161396, 0.161396, 0.13284, 0.115224, 0.117214, 0.132286]"
O(c1c(C2=NNC[C@H]2c2ccccc2)ccc(OC)c1)C,"[-0.195051, 0.259478, -0.130714, 0.199159, -0.377276, -0.327887, -0.016933, -0.09476, 0.087922, -0.151925, -0.099639, -0.116708, -0.099278, -0.145232, -0.066017, -0.275358, 0.300027, -0.236987, -0.128297, -0.370819, -0.131741, 0.303876, 0.077277, 0.077277, 0.090178, 0.109919, 0.106491, 0.104808, 0.106491, 0.109919, 0.107418, 0.129761, 0.107286, 0.107286, 0.107286, 0.148886, 0.107959, 0.107959, 0.107959]"
CC(C)c1cc(SCC(=O)[O-])nc(-c2cnccn2)n1,"[-0.355841, 0.054905, -0.355841, 0.312217, -0.256489, 0.266305, -0.086429, -0.293099, 0.759356, -0.823723, -0.829921, -0.416743, 0.36653, 0.128042, 0.052461, -0.332607, 0.073155, 0.065921, -0.347514, -0.503635, 0.112525, 0.112525, 0.112525, 0.064189, 0.112525, 0.112525, 0.112525, 0.157253, 0.135805, 0.135805, 0.115955, 0.116678, 0.122115]"
C[NH+](C)CC(c1ccc(O)cc1)C1(O)CCCCC1,"[-0.23549, 0.078789, -0.23549, -0.072622, -0.143841, 0.041745, -0.125962, -0.243709, 0.331841, -0.591541, -0.243709, -0.125962, 0.336955, -0.624751, -0.220203, -0.111422, -0.128117, -0.111422, -0.220203, 0.138596, 0.138596, 0.138596, 0.336895, 0.138596, 0.138596, 0.138596, 0.112162, 0.112162, 0.102814, 0.114345, 0.134556, 0.475788, 0.134556, 0.114345, 0.41944, 0.088869, 0.088869, 0.066507, 0.066507, 0.067487, 0.067487, 0.066507, 0.066507, 0.088869, 0.088869]"
CCN(C(=O)Nc1cc(C)no1)C1CCN(c2ccccc2)C1=O,"[-0.360363, 0.026142, -0.244331, 0.653093, -0.673976, -0.455735, 0.430083, -0.427516, 0.322653, -0.387209, -0.424144, -0.117707, 0.025762, -0.196897, -0.015828, -0.160409, 0.189197, -0.190994, -0.082452, -0.114921, -0.082452, -0.190994, 0.477578, -0.616892, 0.118802, 0.118802, 0.118802, 0.092375, 0.092375, 0.369807, 0.196798, 0.141718, 0.141718, 0.141718, 0.104071, 0.10916, 0.10916, 0.088812, 0.088812, 0.125377, 0.112703, 0.109221, 0.112703, 0.125377]"
COC(=O)C1[NH2+]C(O)C2CCC1N2C(=O)OC(C)(C)C,"[-0.135322, -0.225965, 0.583211, -0.553757, -0.066713, -0.26171, 0.318952, -0.581173, 0.036247, -0.165402, -0.179704, 0.08641, -0.296786, 0.697525, -0.640505, -0.356154, 0.457561, -0.432003, -0.432003, -0.432003, 0.121123, 0.121123, 0.121123, 0.156942, 0.365924, 0.365924, 0.086527, 0.466019, 0.109498, 0.102211, 0.102211, 0.105604, 0.105604, 0.100341, 0.12768, 0.12768, 0.12768, 0.12768, 0.12768, 0.12768, 0.12768, 0.12768, 0.12768]"
[NH3+]CCn1ccnc1Cc1cnn(-c2ccccc2)c1,"[-0.42262, 0.028021, -0.070717, -0.02055, -0.128866, -0.045152, -0.573711, 0.298017, -0.231628, 0.009313, -0.044405, -0.378785, 0.134763, 0.13816, -0.179089, -0.076604, -0.110933, -0.076604, -0.179089, -0.144764, 0.377586, 0.377586, 0.377586, 0.115584, 0.115584, 0.118699, 0.118699, 0.153894, 0.125195, 0.132338, 0.132338, 0.144364, 0.131482, 0.115969, 0.111525, 0.115969, 0.131482, 0.179359]"
Cc1ccc(S(=O)(=O)NC(=O)C#CCOC2CCCCO2)cc1,"[-0.38811, 0.207898, -0.149801, -0.057625, -0.151562, 1.237628, -0.623853, -0.623853, -0.575525, 0.699393, -0.630005, -0.257676, 0.050267, 0.082902, -0.396912, 0.365915, -0.249295, -0.099146, -0.167065, 0.080284, -0.379181, -0.057625, -0.149801, 0.131356, 0.131356, 0.131356, 0.130947, 0.135939, 0.394187, 0.106792, 0.106792, 0.042027, 0.110044, 0.110044, 0.075557, 0.075557, 0.080256, 0.080256, 0.061698, 0.061698, 0.135939, 0.130947]"
S(c1c(C)cccc1)[C@@H](c1ccccc1)[C@H]1OCC[NH2+]C1,"[-0.181915, 0.006906, 0.137875, -0.376681, -0.159583, -0.08664, -0.106959, -0.12843, -0.072363, 0.074611, -0.142621, -0.090401, -0.106994, -0.090078, -0.1464, 0.159253, -0.302432, 0.024397, -0.052132, -0.168653, -0.08063, 0.115195, 0.106309, 0.120315, 0.113112, 0.107858, 0.110541, 0.11496, 0.10635, 0.107318, 0.105746, 0.103865, 0.10461, 0.103685, 0.070282, 0.103717, 0.079277, 0.122567, 0.119911, 0.372079, 0.365806, 0.106344, 0.130025]"
[NH3+]CCc1nc(C2CCCCC2)oc1-c1ccccn1,"[-0.450731, 0.076401, -0.209417, 0.175397, -0.545404, 0.394948, -0.068509, -0.143441, -0.114074, -0.124871, -0.120796, -0.141237, -0.193252, 0.039974, 0.197042, -0.177543, -0.031138, -0.156304, 0.09299, -0.392639, 0.400778, 0.400778, 0.400778, 0.088169, 0.088169, 0.108256, 0.108256, 0.092206, 0.078688, 0.078688, 0.068838, 0.068838, 0.067469, 0.067469, 0.068838, 0.068838, 0.078688, 0.078688, 0.134614, 0.124254, 0.126277, 0.095027]"
O=C(OC1C2C3(O)C(C)(COC(O)C3C(C)C1)CC2(C)C)C,"[-0.650624, 0.715421, -0.281269, 0.210073, -0.181111, 0.271858, -0.623938, 0.090309, -0.374309, 0.036851, -0.399984, 0.402362, -0.643077, -0.205185, 0.081921, -0.365274, -0.236504, -0.232817, 0.229501, -0.386178, -0.384895, -0.507751, 0.046855, 0.089981, 0.42261, 0.108479, 0.105976, 0.116456, 0.073877, 0.062298, 0.026534, 0.431057, 0.094682, 0.055407, 0.106187, 0.106691, 0.102734, 0.094782, 0.089543, 0.082547, 0.091762, 0.103872, 0.10074, 0.103845, 0.11081, 0.10253, 0.106433, 0.153385, 0.171705, 0.172842]"
Cc1cccc(OC(C)(C)c2nc(C3CCOC3)no2)c1,"[-0.375443, 0.17976, -0.185558, -0.069966, -0.219771, 0.270758, -0.365093, 0.323835, -0.428629, -0.428629, 0.357717, -0.518836, 0.349845, -0.058989, -0.174706, 0.084265, -0.360162, 0.053526, -0.321004, -0.077688, -0.270613, 0.120357, 0.120357, 0.120357, 0.111961, 0.10598, 0.131684, 0.139471, 0.139471, 0.139471, 0.139471, 0.139471, 0.139471, 0.106227, 0.096923, 0.096923, 0.057777, 0.057777, 0.068266, 0.068266, 0.135698]"
COc1ccc(OC)c(-c2ccc(C(C)(C)[NH3+])c(C)n2)c1,"[-0.128949, -0.259563, 0.241422, -0.212094, -0.204381, 0.202017, -0.226099, -0.129166, -0.067818, 0.244773, -0.175235, -0.087878, -0.097303, 0.370172, -0.435862, -0.429924, -0.530603, 0.301337, -0.413674, -0.469741, -0.238669, 0.104595, 0.104595, 0.104595, 0.132407, 0.128415, 0.104536, 0.104536, 0.104536, 0.132173, 0.14241, 0.138507, 0.138507, 0.138507, 0.138507, 0.138507, 0.138507, 0.408475, 0.408475, 0.408475, 0.132014, 0.132014, 0.132014, 0.131928]"
[NH3+]CC1(CO)CCC[NH+](Cc2ccccc2)CC1,"[-0.42487, -0.010806, 0.079061, 0.060386, -0.596048, -0.199551, -0.138885, -0.043858, -0.011432, -0.096761, 0.061745, -0.149108, -0.089739, -0.097416, -0.089739, -0.149108, -0.028997, -0.212191, 0.385646, 0.385646, 0.385646, 0.10162, 0.10162, 0.058936, 0.058936, 0.447699, 0.091219, 0.091219, 0.100738, 0.100738, 0.111019, 0.111019, 0.305291, 0.131761, 0.131761, 0.124951, 0.110437, 0.108756, 0.110437, 0.124951, 0.121569, 0.121569, 0.107067, 0.107067]"
c1ccc(-c2nnnn2C2(n3cccn3)CCCCC2)cc1,"[-0.07911, -0.0819, -0.115744, 0.005714, 0.267707, -0.368446, -0.122942, -0.132607, -0.01165, 0.298181, 0.056102, -0.050086, -0.225175, 0.011242, -0.368649, -0.224427, -0.10821, -0.117789, -0.10821, -0.224427, -0.115744, -0.0819, 0.111339, 0.115124, 0.127328, 0.157779, 0.152584, 0.132814, 0.107821, 0.107821, 0.072073, 0.072073, 0.069534, 0.069534, 0.072073, 0.072073, 0.107821, 0.107821, 0.127328, 0.115124]"
CCC([NH3+])C(O)(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.321273, -0.132658, 0.130941, -0.473521, 0.075892, -0.540296, 0.082202, -0.294216, 0.34449, -0.156687, -0.361638, 0.34449, -0.156687, -0.294216, 0.680443, -0.235326, -0.235326, -0.235326, 0.104649, 0.104649, 0.104649, 0.095553, 0.095553, 0.110848, 0.400235, 0.400235, 0.400235, 0.44097, 0.162306, 0.196522, 0.162306]"
CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N,"[-0.361367, 0.121242, -0.213627, 0.260402, -0.258379, 0.050039, 0.009655, 0.028841, -0.113827, -0.147879, 0.179805, -0.382341, -0.147879, -0.113827, 0.215303, -0.238132, 0.119442, -0.363158, -0.250452, 0.037017, 0.322154, 0.028443, 0.120011, 0.120011, 0.120011, 0.083658, 0.083658, 0.129473, 0.123137, 0.122013, 0.124768, 0.124768, 0.124768, 0.122013, 0.123137, 0.073867, 0.073867, 0.120011, 0.120011, 0.120011, 0.189332]"
CCc1ccc(I)c(CC)c1NC(C)=O,"[-0.318756, -0.112353, 0.030196, -0.067755, -0.124316, -0.067755, -0.105774, 0.030196, -0.112353, -0.318756, 0.109276, -0.434728, 0.676189, -0.491105, -0.733499, 0.104419, 0.104419, 0.104419, 0.084289, 0.084289, 0.117658, 0.122469, 0.084289, 0.084289, 0.104419, 0.104419, 0.104419, 0.352924, 0.161524, 0.161524, 0.161524]"
O=C(Nc1nc(Sc2ccccc2)ns1)C1CC=CC1,"[-0.545867, 0.58377, -0.408274, 0.371408, -0.527259, 0.365876, -0.082262, 0.065501, -0.128981, -0.087084, -0.085982, -0.087084, -0.128981, -0.499517, 0.142588, -0.104092, -0.133962, -0.130066, -0.130066, -0.133962, 0.381965, 0.121663, 0.116661, 0.113498, 0.116661, 0.121663, 0.119031, 0.090719, 0.090719, 0.115141, 0.115141, 0.090719, 0.090719]"
Cc1cccc(C)c1N(CC(C)[NH3+])S(C)(=O)=O,"[-0.378605, 0.103023, -0.1663, -0.081511, -0.1663, 0.103023, -0.378605, 0.031516, -0.337935, -0.072409, 0.231218, -0.405776, -0.475337, 1.277722, -0.553527, -0.668073, -0.668073, 0.122466, 0.122466, 0.122466, 0.115718, 0.110562, 0.115718, 0.122466, 0.122466, 0.122466, 0.101156, 0.101156, 0.078102, 0.131054, 0.131054, 0.131054, 0.398154, 0.398154, 0.398154, 0.220374, 0.220374, 0.220374]"
Clc1c(C2([NH2+]CCC(=O)OCCC)C(=O)CCCC2)cccc1,"[-0.076672, 0.10053, -0.0599, 0.108617, -0.219951, 0.006338, -0.328726, 0.673745, -0.612131, -0.310516, 0.065914, -0.109427, -0.32346, 0.435445, -0.497041, -0.258175, -0.105875, -0.122873, -0.212084, -0.097602, -0.095721, -0.056044, -0.157174, 0.371648, 0.323036, 0.107974, 0.123316, 0.166845, 0.163055, 0.076569, 0.076008, 0.080591, 0.080351, 0.102785, 0.102435, 0.10564, 0.124137, 0.126758, 0.09353, 0.086655, 0.076753, 0.095265, 0.122876, 0.127869, 0.133605, 0.119358, 0.120936, 0.14479]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCOC2)cc1,"[-0.145835, 0.302548, -0.432375, 0.077149, 0.030729, -0.068664, -0.225814, 0.479804, -0.373739, 0.749271, -0.451418, -0.456288, -0.602173, 0.217421, -0.348921, 0.155977, -0.06784, -0.191188, 0.117105, 0.098326, 0.124696, 0.38245, 0.089688, 0.068418, 0.080416, 0.089164, 0.141313, 0.159781]"
COc1ccc(OC)c(C(CC[NH3+])(OC)OC)c1,"[-0.126034, -0.259382, 0.239201, -0.208608, -0.20731, 0.204662, -0.204717, -0.136899, -0.12217, 0.434351, -0.292567, 0.081434, -0.449621, -0.331928, -0.119116, -0.331928, -0.119116, -0.222639, 0.103566, 0.103566, 0.103566, 0.132735, 0.132479, 0.105487, 0.105487, 0.105487, 0.112617, 0.112617, 0.080497, 0.080497, 0.400003, 0.400003, 0.400003, 0.094414, 0.094414, 0.094414, 0.094414, 0.094414, 0.094414, 0.127293]"
CC(c1ccccc1C(F)(F)F)[NH+]1CC[NH2+]CC1,"[-0.396146, 0.105515, 0.043077, -0.130381, -0.062574, -0.075632, -0.086811, -0.173969, 0.755234, -0.24737, -0.247666, -0.252851, -0.036134, -0.091841, -0.028116, -0.179864, -0.035337, -0.075053, 0.142409, 0.142267, 0.137161, 0.101251, 0.1309, 0.123106, 0.123342, 0.131432, 0.344612, 0.153849, 0.144827, 0.147359, 0.099953, 0.370374, 0.372528, 0.139668, 0.138134, 0.118669, 0.154077]"
CCc1cc(NC(C)c2nncn2C(C)C)n2nc(C)c(C)c2n1,"[-0.310532, -0.154206, 0.331626, -0.41025, 0.359046, -0.397097, 0.140745, -0.382501, 0.230746, -0.368404, -0.380263, 0.10589, -0.057874, 0.207838, -0.394774, -0.39237, 0.051881, -0.475729, 0.230837, -0.380806, -0.115237, -0.315026, 0.236689, -0.546516, 0.104771, 0.104771, 0.104771, 0.092461, 0.092461, 0.16812, 0.299388, 0.092928, 0.12894, 0.12894, 0.12894, 0.16639, 0.083923, 0.124971, 0.124971, 0.124971, 0.124971, 0.124971, 0.124971, 0.133591, 0.133591, 0.133591, 0.112961, 0.112961, 0.112961]"
CCCNc1nc(-c2ccccc2Cl)c(C#N)c(N)c1C#N,"[-0.323084, -0.100633, 0.03372, -0.340821, 0.408494, -0.487861, 0.271279, -0.050678, -0.101718, -0.100866, -0.067344, -0.157671, 0.120994, -0.118156, -0.246587, 0.352069, -0.564646, 0.349971, -0.594427, -0.280347, 0.356974, -0.546229, 0.102208, 0.102208, 0.102208, 0.078768, 0.078768, 0.065962, 0.065962, 0.326656, 0.130576, 0.117007, 0.119458, 0.136728, 0.380528, 0.380528]"
COc1ccc(OC)c(C2(C(=O)[O-])CCCC2C)c1,"[-0.122431, -0.263482, 0.236453, -0.230132, -0.221171, 0.179479, -0.168695, -0.137314, -0.00327, -0.028244, 0.694125, -0.81502, -0.84066, -0.161824, -0.112638, -0.165715, 0.056107, -0.357793, -0.261427, 0.101294, 0.101294, 0.101294, 0.12976, 0.127812, 0.100859, 0.100859, 0.100859, 0.068435, 0.068435, 0.063117, 0.063117, 0.064162, 0.064162, 0.050876, 0.098537, 0.098537, 0.098537, 0.121708]"
Cc1nc(C2C([NH3+])CCC[NH+]2Cc2ccccc2)no1,"[-0.462077, 0.511925, -0.507122, 0.285422, -0.024795, 0.153927, -0.468511, -0.197501, -0.149817, -0.046932, -0.013364, -0.103352, 0.064119, -0.142389, -0.090746, -0.095014, -0.090746, -0.142389, -0.261502, -0.099465, 0.17676, 0.17676, 0.17676, 0.174881, 0.124875, 0.395392, 0.395392, 0.395392, 0.120891, 0.120891, 0.106432, 0.106432, 0.127054, 0.127054, 0.320545, 0.133129, 0.133129, 0.117843, 0.111208, 0.110454, 0.111208, 0.117843]"
CCOC(=O)CC1(NC(=O)OC(C)(C)C)COC1,"[-0.376172, 0.128687, -0.321456, 0.66741, -0.583883, -0.376463, 0.270058, -0.52518, 0.759868, -0.644057, -0.396433, 0.455641, -0.432341, -0.432341, -0.432341, -0.019272, -0.389993, -0.019272, 0.120213, 0.120213, 0.120213, 0.070955, 0.070955, 0.166365, 0.166365, 0.362888, 0.124589, 0.124589, 0.124589, 0.124589, 0.124589, 0.124589, 0.124589, 0.124589, 0.124589, 0.087019, 0.087019, 0.087019, 0.087019]"
Nc1cc(OC(F)(F)F)ccc1I,"[-0.678096, 0.301222, -0.322669, 0.294832, -0.406414, 0.976033, -0.263103, -0.263103, -0.263103, -0.262652, -0.076095, -0.090444, -0.099918, 0.35587, 0.35587, 0.172197, 0.14332, 0.126255]"
Cc1cc(S(=O)(=O)NCC(C)O)cc(N)c1C,"[-0.370131, 0.125101, -0.205563, -0.108485, 1.22069, -0.664009, -0.664009, -0.541565, -0.030607, 0.292958, -0.415909, -0.671245, -0.219917, 0.245015, -0.715658, 0.006076, -0.357913, 0.123302, 0.123302, 0.123302, 0.112408, 0.366629, 0.078731, 0.078731, 0.050202, 0.119125, 0.119125, 0.119125, 0.441899, 0.135001, 0.357554, 0.357554, 0.12306, 0.12306, 0.12306]"
CCc1ncnc(Oc2ccc(C(=O)Nc3cccnc3)cc2)c1F,"[-0.315799, -0.138296, 0.221268, -0.477318, 0.279835, -0.469299, 0.359934, -0.235814, 0.255784, -0.190415, -0.084102, -0.067741, 0.567543, -0.622208, -0.40517, 0.210816, -0.139391, -0.126116, 0.075858, -0.414186, 0.00216, -0.084102, -0.190415, 0.049393, -0.101648, 0.109723, 0.109723, 0.109723, 0.099295, 0.099295, 0.104297, 0.152882, 0.129845, 0.356948, 0.134823, 0.132017, 0.094619, 0.123512, 0.129845, 0.152882]"
CC(C)(C)OC(=O)N1CCC(C2=CC3NC(=O)NC3C=C2)CC1,"[-0.430032, 0.452282, -0.430032, -0.430032, -0.358869, 0.694873, -0.684159, -0.230958, -0.016203, -0.178005, -0.007092, 0.068184, -0.233398, 0.147671, -0.505777, 0.711043, -0.751569, -0.527825, 0.134824, -0.144237, -0.160569, -0.178005, -0.016203, 0.125136, 0.125136, 0.125136, 0.125136, 0.125136, 0.125136, 0.125136, 0.125136, 0.125136, 0.076397, 0.076397, 0.089083, 0.089083, 0.06438, 0.132757, 0.050964, 0.371783, 0.368912, 0.057532, 0.126003, 0.113611, 0.089083, 0.089083, 0.076397, 0.076397]"
O=C(N1N(c2ccccc2)CC[C@@H]1Nc1ncccc1)C,"[-0.630606, 0.579431, -0.159974, -0.121838, 0.143251, -0.188506, -0.080471, -0.129263, -0.080471, -0.188506, -0.039815, -0.210648, 0.254743, -0.485338, 0.424056, -0.538884, 0.111832, -0.200974, -0.020973, -0.240201, -0.470858, 0.120445, 0.108562, 0.105938, 0.108562, 0.120445, 0.089108, 0.089108, 0.112992, 0.112992, 0.079041, 0.316782, 0.085852, 0.115955, 0.116486, 0.134789, 0.152318, 0.152318, 0.152318]"
CCc1c2c(nc(Br)c1C(=O)[O-])CCC2,"[-0.315725, -0.11363, 0.105233, -0.030393, 0.254924, -0.475159, 0.23584, -0.13925, -0.192543, 0.714979, -0.795781, -0.81131, -0.204368, -0.106692, -0.156099, 0.105952, 0.105952, 0.105952, 0.089543, 0.089543, 0.101037, 0.101037, 0.076462, 0.076462, 0.089015, 0.089015]"
CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,"[-0.156987, -0.329998, 0.538095, -0.671066, -0.085831, -0.263585, -0.173085, 0.096451, -0.101297, 0.067867, -0.145278, -0.089964, -0.097701, -0.089964, -0.145278, 0.230052, -0.458631, 0.68402, -0.49838, -0.667515, 0.106392, 0.106392, 0.106392, 0.344587, 0.133631, 0.133631, 0.114786, 0.109829, 0.108485, 0.109829, 0.114786, 0.383405, 0.161977, 0.161977, 0.161977]"
O=c1[nH]ncc(N2CCCC2)c1-c1ccc2c(c1)OCCO2,"[-0.738256, 0.498805, -0.203896, -0.210608, -0.067899, 0.162002, -0.056667, -0.025721, -0.137464, -0.137464, -0.025721, -0.226341, 0.090744, -0.156691, -0.191064, 0.14562, 0.150199, -0.247725, -0.271307, 0.017684, 0.018364, -0.273602, 0.35665, 0.115153, 0.075381, 0.075381, 0.083929, 0.083929, 0.083929, 0.083929, 0.075381, 0.075381, 0.118275, 0.13759, 0.142139, 0.09499, 0.09499, 0.09499, 0.09499]"
[NH3+]C1Cc2oc(C3CC3)cc2-c2oc(C(=O)[O-])cc21,"[-0.466524, 0.214087, -0.258516, 0.213121, -0.201706, 0.214612, -0.076313, -0.22097, -0.22097, -0.279336, -0.125635, 0.203905, -0.173498, 0.035406, 0.655628, -0.820051, -0.818237, -0.223411, -0.117921, 0.398406, 0.398406, 0.398406, 0.097221, 0.133151, 0.133151, 0.101427, 0.116012, 0.116012, 0.116012, 0.116012, 0.167054, 0.17506]"
Cc1c(C2C3C(=O)CCCC3=Nc3ncnn32)cc(C#N)n1C,"[-0.388792, 0.182935, -0.111811, 0.103653, -0.252426, 0.543029, -0.509447, -0.274016, -0.089559, -0.228911, 0.360246, -0.494808, 0.418967, -0.56631, 0.172663, -0.345525, 0.037587, -0.220608, 0.013114, 0.303581, -0.543047, 0.034209, -0.237435, 0.136029, 0.136029, 0.136029, 0.093486, 0.186926, 0.132303, 0.132303, 0.094474, 0.094474, 0.121149, 0.121149, 0.147078, 0.164034, 0.132416, 0.132416, 0.132416]"
COC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1C(=O)C21CC1,"[-0.133728, -0.229104, 0.606681, -0.574525, -0.107793, -0.111442, 0.615009, -0.554062, -0.241142, -0.134794, 0.303581, -0.421938, -0.354858, 0.049178, 0.433431, -0.487886, -0.074878, -0.211363, -0.211363, 0.119736, 0.119736, 0.119736, 0.119736, 0.119736, 0.119736, 0.148035, 0.148035, 0.148035, 0.145645, 0.133208, 0.133208, 0.133208, 0.133208]"
COc1c2occc2c(OC)c2c(=O)cc(C(F)F)oc12,"[-0.132936, -0.189731, 0.062994, 0.124888, -0.152135, 0.064239, -0.22482, -0.087472, 0.218173, -0.267787, -0.118982, -0.234782, 0.49674, -0.590882, -0.349845, 0.19538, 0.367697, -0.209814, -0.209814, -0.159978, 0.161103, 0.11005, 0.11005, 0.11005, 0.151279, 0.165719, 0.10134, 0.10134, 0.10134, 0.184163, 0.102435]"
[O-][n+]1nc(=NCc2ccccc2)n(O)c2c1cccc2,"[-0.471843, 0.512791, -0.424523, 0.389494, -0.472726, 0.000691, 0.082097, -0.161103, -0.096042, -0.118453, -0.096352, -0.153387, 0.044251, -0.421289, 0.122527, -0.003914, -0.101985, -0.099226, -0.022239, -0.178831, 0.092457, 0.075625, 0.108467, 0.103196, 0.104976, 0.106006, 0.09766, 0.439876, 0.142494, 0.126875, 0.127385, 0.145045]"
O=c1oc2ccccc2n1Cn1c(=O)oc2ccccc12,"[-0.619926, 0.669944, -0.264479, 0.17549, -0.18476, -0.096436, -0.101799, -0.162843, 0.071566, -0.204081, 0.097191, -0.204081, 0.669944, -0.619926, -0.264479, 0.17549, -0.18476, -0.096436, -0.101799, -0.162843, 0.071566, 0.15264, 0.115971, 0.117278, 0.141257, 0.141584, 0.141584, 0.15264, 0.115971, 0.117278, 0.141257]"
COc1ccc2c(c1)=C(C)C(C1CC3CN(C)C(=O)C34CCC[NH+]14)N=2,"[-0.121207, -0.300291, 0.243194, -0.139759, -0.152248, 0.248144, -0.046995, -0.232215, 0.135458, -0.380971, 0.028724, 0.10956, -0.226506, -0.026427, -0.070828, -0.056922, -0.218572, 0.438489, -0.636433, 0.090359, -0.180666, -0.13261, -0.023701, -0.07924, -0.52711, 0.1012, 0.1012, 0.1012, 0.141266, 0.129144, 0.147421, 0.137182, 0.137182, 0.137182, 0.132766, 0.119059, 0.117369, 0.117369, 0.101003, 0.09896, 0.09896, 0.121003, 0.121003, 0.121003, 0.107231, 0.107231, 0.098921, 0.098921, 0.115802, 0.115802, 0.333399]"
O=C(OCC=C)N1C(=O)[C@H]([C@H](OC(=O)NCCc2ccccc2)C)C1,"[-0.65799, 0.732633, -0.295259, 0.083542, -0.067852, -0.339761, -0.276742, 0.567712, -0.539309, -0.188819, 0.25786, -0.362044, 0.744527, -0.702426, -0.467596, 0.048779, -0.204734, 0.10715, -0.162813, -0.094187, -0.118755, -0.094187, -0.162813, -0.417186, -0.044282, 0.088631, 0.088631, 0.112077, 0.144226, 0.144226, 0.15004, 0.06302, 0.363581, 0.073455, 0.073455, 0.093632, 0.093632, 0.110561, 0.10395, 0.104057, 0.10395, 0.110561, 0.132387, 0.132387, 0.132387, 0.117856, 0.117856]"
COc1ccc(OC)c2c1c(C1(C[NH3+])CC1)cn2C,"[-0.137016, -0.169717, 0.195472, -0.271921, -0.24906, 0.155481, -0.209473, -0.133219, 0.012098, -0.129031, -0.070365, 0.101911, 0.006622, -0.421605, -0.26746, -0.26746, -0.1485, 0.048927, -0.213706, 0.100902, 0.100902, 0.100902, 0.12257, 0.123829, 0.101806, 0.101806, 0.101806, 0.096041, 0.096041, 0.389878, 0.389878, 0.389878, 0.120157, 0.120157, 0.120157, 0.120157, 0.133072, 0.112694, 0.112694, 0.112694]"
CCC(C)n1ncc(C(=O)N2CC(C)(C)C2(C)C)c1C1CC1,"[-0.320321, -0.132066, 0.142028, -0.388034, 0.101397, -0.397568, -0.014313, -0.229622, 0.535612, -0.667541, -0.225902, -0.086094, 0.153732, -0.377385, -0.377385, 0.28135, -0.404922, -0.404922, 0.121811, -0.059908, -0.222701, -0.222701, 0.105223, 0.105223, 0.105223, 0.078466, 0.078466, 0.065008, 0.12107, 0.12107, 0.12107, 0.135871, 0.088548, 0.088548, 0.11263, 0.11263, 0.11263, 0.11263, 0.11263, 0.11263, 0.120087, 0.120087, 0.120087, 0.120087, 0.120087, 0.120087, 0.103841, 0.120381, 0.120381, 0.120381, 0.120381]"
CCC([NH3+])(CC)Cc1cc(OC)c(OC)c(OC)c1,"[-0.324771, -0.167177, 0.290878, -0.521686, -0.167177, -0.324771, -0.262377, 0.153904, -0.29853, 0.18447, -0.226781, -0.128294, 0.006793, -0.233925, -0.142236, 0.18447, -0.226781, -0.128294, -0.29853, 0.106705, 0.106705, 0.106705, 0.093856, 0.093856, 0.401574, 0.401574, 0.401574, 0.093856, 0.093856, 0.106705, 0.106705, 0.106705, 0.111285, 0.111285, 0.130006, 0.10161, 0.10161, 0.10161, 0.106065, 0.106065, 0.106065, 0.10161, 0.10161, 0.10161, 0.130006]"
s1nc(C)cc1C(O)(c1ccc(C(C)C)cc1)C1CC[NH+](C)CC1,"[0.163121, -0.532107, 0.364159, -0.398692, -0.276349, -0.002011, 0.268993, -0.588953, -0.009861, -0.126489, -0.1565, 0.081086, 0.08735, -0.361671, -0.360924, -0.147212, -0.128113, -0.06867, -0.192547, -0.026317, 0.031026, -0.24314, -0.034774, -0.181946, 0.141257, 0.133577, 0.141114, 0.164515, 0.422097, 0.115338, 0.10583, 0.051368, 0.102405, 0.10389, 0.107007, 0.105785, 0.105536, 0.102544, 0.108992, 0.108813, 0.087149, 0.099837, 0.119292, 0.113216, 0.112693, 0.340549, 0.136623, 0.139099, 0.143349, 0.118152, 0.112902, 0.099732, 0.09788]"
O=C(OC)C1=CC2(CC)C3C4N1c1c(cccc1)C4CC[NH+]3CCC2,"[-0.582671, 0.60467, -0.240471, -0.131413, 0.007602, -0.245658, 0.123284, -0.135296, -0.324647, 0.015783, 0.026155, -0.14501, 0.129237, -0.010525, -0.136012, -0.12973, -0.0878, -0.196626, -0.041085, -0.1585, -0.041272, -0.019771, -0.045152, -0.140446, -0.181856, 0.116551, 0.115494, 0.124929, 0.128937, 0.081472, 0.087127, 0.107181, 0.103371, 0.109359, 0.118358, 0.082628, 0.120909, 0.10221, 0.109752, 0.117602, 0.090213, 0.09443, 0.105027, 0.112988, 0.120829, 0.346708, 0.120029, 0.108708, 0.086267, 0.09867, 0.083973, 0.093489]"
P(=O)(N1CC1)(N1CC1)NC12CC3CC(C1)CC(C2)C3,"[1.247033, -0.836417, -0.423083, -0.083292, -0.083292, -0.423083, -0.083292, -0.083292, -0.672535, 0.310862, -0.238946, 0.047994, -0.195633, 0.047994, -0.238946, -0.195633, 0.047994, -0.238946, -0.195633, 0.113343, 0.113343, 0.113343, 0.113343, 0.113343, 0.113343, 0.113343, 0.113343, 0.297595, 0.083727, 0.083727, 0.048855, 0.072813, 0.072813, 0.048855, 0.083727, 0.083727, 0.072813, 0.072813, 0.048855, 0.083727, 0.083727, 0.072813, 0.072813]"
COc1cccc(N(C)S(=O)(=O)C(C)C(F)(F)F)n1,"[-0.13167, -0.26666, 0.429727, -0.275601, 0.02026, -0.249493, 0.374602, -0.307767, -0.201455, 1.166464, -0.60531, -0.60531, -0.301715, -0.329882, 0.79001, -0.247753, -0.247753, -0.247753, -0.537573, 0.114583, 0.114583, 0.114583, 0.152843, 0.132445, 0.144817, 0.125505, 0.125505, 0.125505, 0.215804, 0.136152, 0.136152, 0.136152]"
CCC1c2ccsc2CCN1C(=O)CC(C)[NH3+],"[-0.319155, -0.131635, 0.122605, -0.027595, -0.161812, -0.198115, 0.037008, -0.012817, -0.163759, -0.012552, -0.203413, 0.550518, -0.664402, -0.346837, 0.27327, -0.403609, -0.48592, 0.102975, 0.102975, 0.102975, 0.077982, 0.077982, 0.063841, 0.137071, 0.159693, 0.109114, 0.109114, 0.082653, 0.082653, 0.145059, 0.145059, 0.064021, 0.126959, 0.126959, 0.126959, 0.401393, 0.401393, 0.401393]"
CC1(C2CC2)Nc2ccccc2C(=O)N1CC1CCCO1,"[-0.433097, 0.380497, -0.117371, -0.225558, -0.225558, -0.469521, 0.254265, -0.220132, -0.054343, -0.156027, -0.073018, -0.17874, 0.513677, -0.676737, -0.233316, -0.077557, 0.189208, -0.188683, -0.147561, 0.0807, -0.387829, 0.135637, 0.135637, 0.135637, 0.098454, 0.115637, 0.115637, 0.115637, 0.115637, 0.334919, 0.131379, 0.107995, 0.108255, 0.106427, 0.093635, 0.093635, 0.049389, 0.089358, 0.089358, 0.083849, 0.083849, 0.053371, 0.053371]"
OCC12CCC[NH2+]C1CC[NH+](Cc1cnc(-c3cccs3)nc1)C2,"[-0.595863, 0.057852, 0.050486, -0.191747, -0.150598, -0.010825, -0.221738, 0.103447, -0.214035, -0.054561, 0.041889, -0.105734, -0.031213, 0.114913, -0.433885, 0.397552, -0.096951, -0.113371, -0.114869, -0.162868, 0.07995, -0.433885, 0.114913, -0.109122, 0.438002, 0.068697, 0.068697, 0.091509, 0.091509, 0.096875, 0.096875, 0.106739, 0.106739, 0.368816, 0.368816, 0.112747, 0.119811, 0.119811, 0.126825, 0.126825, 0.310212, 0.152256, 0.152256, 0.132739, 0.128205, 0.138206, 0.171241, 0.132739, 0.126557, 0.126557]"
CCCCN(C)S(=O)(=O)N1c2ccccc2CC1C(N)=O,"[-0.321682, -0.072018, -0.153698, -0.018364, -0.252206, -0.211412, 1.185392, -0.586597, -0.586597, -0.341684, 0.14328, -0.175184, -0.079306, -0.104243, -0.131631, 0.036806, -0.195046, 0.006114, 0.614311, -0.663539, -0.728402, 0.095023, 0.095023, 0.095023, 0.061801, 0.061801, 0.071934, 0.071934, 0.080621, 0.080621, 0.116826, 0.116826, 0.116826, 0.124738, 0.10877, 0.103493, 0.118523, 0.115711, 0.115711, 0.117206, 0.383649, 0.383649]"
Clc1ccccc1C(c1nnn[n-]1)[NH+]1CC[NH2+]CC1,"[-0.078797, 0.105052, -0.157636, -0.060806, -0.092939, -0.117028, -0.03097, 0.000285, 0.256747, -0.381023, -0.243863, -0.243863, -0.381023, -0.032703, -0.071754, -0.037864, -0.193971, -0.037864, -0.071754, 0.143799, 0.122791, 0.117189, 0.143227, 0.159188, 0.307016, 0.140218, 0.140218, 0.139284, 0.139284, 0.380278, 0.380278, 0.139284, 0.139284, 0.140218, 0.140218]"
Cc1nc(-c2ccccc2)c(C(=O)N2CCC(CO)C(O)C2)s1,"[-0.404716, 0.293042, -0.457654, 0.16982, 0.035759, -0.132742, -0.088764, -0.099667, -0.093643, -0.123449, -0.201933, 0.511616, -0.66463, -0.120024, -0.02992, -0.171191, -0.066678, 0.12475, -0.643846, 0.216761, -0.634523, -0.100705, 0.053875, 0.151619, 0.151619, 0.151619, 0.10606, 0.112433, 0.10963, 0.112433, 0.10606, 0.078164, 0.078164, 0.092592, 0.092592, 0.071393, 0.045193, 0.045193, 0.437574, 0.039215, 0.449084, 0.098914, 0.098914]"
CCOc1nc(Br)c(Br)s1,"[-0.360117, 0.111288, -0.200705, 0.360933, -0.503486, 0.180081, -0.065102, -0.101625, -0.009643, 0.052899, 0.122126, 0.122126, 0.122126, 0.08455, 0.08455]"
NC(=O)N1CCC2OC(COCC(=O)N3CCCC3)CCC12,"[-0.758247, 0.716012, -0.756301, -0.281888, -0.003594, -0.215788, 0.172021, -0.384874, 0.168398, -0.003601, -0.289163, -0.081834, 0.488652, -0.676151, -0.137348, -0.016665, -0.132743, -0.132743, -0.016665, -0.192131, -0.177076, 0.065616, 0.391405, 0.391405, 0.075126, 0.075126, 0.10469, 0.10469, 0.054415, 0.04636, 0.069428, 0.069428, 0.110647, 0.110647, 0.072205, 0.072205, 0.08307, 0.08307, 0.08307, 0.08307, 0.072205, 0.072205, 0.093679, 0.093679, 0.087606, 0.087606, 0.059078]"
O=C(O/C(=C1/[C@@H]2[C@](C)(OC1)C=C(C)C(=O)C2)C)C,"[-0.624098, 0.727505, -0.307617, 0.242061, -0.103887, -0.056753, 0.317968, -0.433099, -0.370773, 0.04911, -0.168941, 0.028075, -0.358577, 0.502658, -0.566941, -0.285362, -0.409787, -0.515048, 0.101526, 0.130308, 0.131656, 0.129046, 0.070471, 0.082808, 0.132407, 0.126413, 0.127079, 0.117368, 0.135581, 0.115615, 0.136342, 0.143392, 0.140426, 0.16214, 0.177584, 0.173343]"
OCC[NH+](CC#CC(O)(c1ccccc1)c1cccc(F)c1)CCO,"[-0.589644, 0.09663, -0.103876, 0.006512, -0.020902, -0.079586, -0.170627, 0.328658, -0.593336, 0.02051, -0.133876, -0.0916, -0.102256, -0.0916, -0.133876, 0.044009, -0.167495, -0.046031, -0.241379, 0.310581, -0.168401, -0.268392, -0.103876, 0.09663, -0.589644, 0.403841, 0.079535, 0.079535, 0.128428, 0.128428, 0.309871, 0.16518, 0.16518, 0.432714, 0.111122, 0.109406, 0.106028, 0.109406, 0.111122, 0.115111, 0.115683, 0.14897, 0.153541, 0.128428, 0.128428, 0.079535, 0.079535, 0.403841]"
COC(=O)CC1=C(C(=O)OC)C(c2ccc(OC)cc2)NC(=O)N1,"[-0.135292, -0.253159, 0.661054, -0.557215, -0.381395, 0.325096, -0.311645, 0.596976, -0.61899, -0.243101, -0.126633, 0.155561, -0.003307, -0.107233, -0.231423, 0.263394, -0.253272, -0.128124, -0.231423, -0.107233, -0.458137, 0.71944, -0.7469, -0.434091, 0.11516, 0.11516, 0.11516, 0.174482, 0.174482, 0.109736, 0.109736, 0.109736, 0.067265, 0.114818, 0.130048, 0.105449, 0.105449, 0.105449, 0.130048, 0.114818, 0.372752, 0.337304]"
O=S(CCSc1nncs1)c1cc(Cl)ccc1Cl,"[-0.698291, 0.62408, -0.254323, -0.120342, 0.006447, 0.105484, -0.286825, -0.247733, -0.000368, 0.10182, -0.092191, -0.16018, 0.155335, -0.131642, -0.117822, -0.130176, 0.137176, -0.098943, 0.141414, 0.158809, 0.121069, 0.118874, 0.197908, 0.162225, 0.155128, 0.153067]"
CNc1nnc(-c2c(-c3cccs3)cn[nH]c2=O)s1,"[-0.15923, -0.283345, 0.326613, -0.432845, -0.261676, 0.137268, -0.122421, 0.09669, -0.032008, -0.140313, -0.111286, -0.18217, 0.071814, -0.022011, -0.179031, -0.170923, 0.516243, -0.675517, -0.01589, 0.099523, 0.100091, 0.127586, 0.366372, 0.137377, 0.133425, 0.168935, 0.132464, 0.374265]"
CC(C)CC(C)[NH+](C)C(C[NH3+])c1ccc(Cl)s1,"[-0.368551, 0.142902, -0.368551, -0.232229, 0.151113, -0.40157, -0.029004, -0.257968, 0.04349, -0.024328, -0.422122, -0.071364, -0.138347, -0.17337, 0.054951, -0.05868, 0.077851, 0.10432, 0.10432, 0.10432, 0.047095, 0.10432, 0.10432, 0.10432, 0.099115, 0.099115, 0.072583, 0.136379, 0.136379, 0.136379, 0.312659, 0.15844, 0.15844, 0.15844, 0.13986, 0.141117, 0.141117, 0.393003, 0.393003, 0.393003, 0.17348, 0.16025]"
O=c1[nH]cc(F)c(=O)n1C1OC(CO)C(O)C1O,"[-0.626222, 0.654245, -0.338927, 0.022136, 0.032222, -0.125192, 0.462534, -0.599706, -0.272876, 0.252543, -0.367917, 0.126725, 0.062862, -0.603561, 0.126725, -0.622505, 0.138207, -0.622582, 0.397019, 0.192723, 0.078241, 0.055794, 0.061637, 0.061637, 0.439983, 0.055794, 0.421627, 0.085426, 0.451406]"
O=C([O-])CCC(=O)C1[NH2+]CCc2c1ccc1ccccc21,"[-0.809436, 0.758251, -0.857826, -0.277802, -0.244576, 0.473876, -0.505606, -0.001959, -0.19107, 0.003241, -0.20546, 0.015602, -0.014727, -0.139925, -0.136483, 0.064707, -0.141191, -0.097221, -0.092091, -0.141984, 0.019166, 0.116735, 0.116735, 0.124664, 0.124664, 0.151615, 0.357822, 0.357822, 0.119957, 0.119957, 0.118533, 0.118533, 0.131012, 0.119528, 0.112239, 0.111591, 0.11146, 0.109646]"
CC1Sc2c(Br)cccc2NC1=O,"[-0.336091, -0.065188, -0.078639, -0.088793, 0.085894, -0.118552, -0.165725, -0.068054, -0.194226, 0.211121, -0.417746, 0.574426, -0.638242, 0.125011, 0.125011, 0.125011, 0.134914, 0.134006, 0.122681, 0.14671, 0.386472]"
COC(=O)c1ccccc1C(C(C)=O)c1ccccc1C(=O)OC,"[-0.127831, -0.246939, 0.598872, -0.570191, -0.123024, -0.090673, -0.097149, -0.060812, -0.140608, 0.084937, -0.203393, 0.56606, -0.481978, -0.549233, 0.084937, -0.140608, -0.060812, -0.097149, -0.090673, -0.123024, 0.598872, -0.570191, -0.246939, -0.127831, 0.114044, 0.114044, 0.114044, 0.123367, 0.119601, 0.115058, 0.116456, 0.102067, 0.160028, 0.160028, 0.160028, 0.116456, 0.115058, 0.119601, 0.123367, 0.114044, 0.114044, 0.114044]"
Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)(F)C(F)(F)F)c12,"[-0.393253, 0.255786, -0.41266, 0.056448, 0.144927, -0.17189, -0.073807, -0.102015, -0.073807, -0.17189, 0.275546, -0.366059, 0.608854, -0.682165, -0.299026, 0.039455, 0.340561, -0.17448, -0.17448, 0.633215, -0.212414, -0.212414, -0.212414, -0.187099, 0.137615, 0.137615, 0.137615, 0.135395, 0.117324, 0.113814, 0.117324, 0.135395, 0.37259, 0.160394]"
CC[NH+]1C(C)=C(C(=O)[O-])C(CC)(c2ccccc2)C(C(=O)[O-])=C1C,"[-0.358892, 0.023271, -0.067201, 0.159374, -0.397931, -0.172903, 0.714917, -0.783417, -0.782794, 0.10499, -0.12214, -0.323358, 0.054672, -0.138488, -0.094873, -0.112581, -0.094873, -0.138488, -0.172903, 0.714917, -0.783417, -0.782794, 0.159374, -0.397931, 0.124102, 0.124102, 0.124102, 0.117466, 0.117466, 0.33455, 0.142175, 0.142175, 0.142175, 0.08196, 0.08196, 0.104886, 0.104886, 0.104886, 0.102893, 0.105174, 0.103918, 0.105174, 0.102893, 0.142175, 0.142175, 0.142175]"
COc1ccc(-c2csc3[nH]c(O)cc(=O)c23)cc1,"[-0.127875, -0.253761, 0.26002, -0.236727, -0.109092, 0.043302, 0.063408, -0.254529, 0.059802, 0.158304, -0.342071, 0.516693, -0.535722, -0.506827, 0.469538, -0.689305, -0.197532, -0.109092, -0.236727, 0.105749, 0.105749, 0.105749, 0.131772, 0.112229, 0.171202, 0.390808, 0.482476, 0.178459, 0.112229, 0.131772]"
COC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1Cl,"[-0.130773, -0.236439, 0.612162, -0.63796, -0.338446, 0.349303, -0.413621, -0.448532, 0.713898, -0.745151, -0.464627, 0.172948, -0.002399, -0.167869, -0.063269, -0.227947, 0.211443, -0.232924, -0.129669, -0.00631, -0.092163, 0.109934, 0.109934, 0.109934, 0.143852, 0.143852, 0.143852, 0.378664, 0.37145, 0.068132, 0.116326, 0.115046, 0.137129, 0.110079, 0.110079, 0.110079]"
s1c2c(nc1N(/N=C/c1cc(OC)c(O)cc1)C)cccc2,"[-0.039381, -0.021703, 0.199921, -0.52408, 0.271899, 0.048833, -0.248747, 0.045433, 0.047276, -0.253694, 0.147759, -0.239239, -0.116174, 0.217364, -0.51922, -0.229512, -0.136271, -0.239889, -0.175127, -0.101153, -0.111725, -0.128564, 0.109138, 0.136112, 0.096259, 0.096259, 0.096259, 0.468444, 0.145046, 0.104974, 0.127377, 0.127377, 0.127377, 0.125221, 0.109901, 0.110293, 0.125957]"
Fc1c2nc(CO)cn2c(=O)n([C@@H]2O[C@H](CO)OC2)c1,"[-0.114146, 0.132284, 0.226591, -0.501831, 0.157541, 0.083491, -0.613216, -0.143122, -0.09439, 0.602391, -0.630015, -0.169932, 0.278538, -0.36429, 0.338794, 0.034639, -0.628272, -0.345214, -0.021183, -0.092197, 0.069021, 0.09286, 0.420344, 0.169989, 0.088831, 0.043411, 0.080841, 0.095119, 0.445142, 0.115748, 0.093076, 0.149161]"
COc1ccc(CC[NH2+]C2(C#N)C[NH+]3CCC2CC3)cc1OC,"[-0.132758, -0.194082, 0.138772, -0.218328, -0.165887, 0.099632, -0.194405, -0.013676, -0.247276, 0.182601, 0.258808, -0.398081, -0.153093, 0.048128, -0.047372, -0.179149, -0.06332, -0.179149, -0.047372, -0.274975, 0.155339, -0.247734, -0.124425, 0.101048, 0.101048, 0.101048, 0.130875, 0.114533, 0.111852, 0.111852, 0.119335, 0.119335, 0.367528, 0.367528, 0.177521, 0.177521, 0.354831, 0.123675, 0.123675, 0.115746, 0.115746, 0.134245, 0.115746, 0.115746, 0.123675, 0.123675, 0.146873, 0.101048, 0.101048, 0.101048]"
CCNc1ncccc1S(=O)(=O)NC(C)C(N)=O,"[-0.357334, 0.085557, -0.378557, 0.407243, -0.451357, 0.15488, -0.203745, 0.003429, -0.303887, 1.219501, -0.632422, -0.632422, -0.560193, 0.099708, -0.372063, 0.606898, -0.668494, -0.738579, 0.110356, 0.110356, 0.110356, 0.062022, 0.062022, 0.306626, 0.096692, 0.134013, 0.124325, 0.368148, 0.099034, 0.125799, 0.125799, 0.125799, 0.380243, 0.380243]"
O=S(=O)(c1cc(Br)cs1)N1CC[NH2+]CC1,"[-0.625359, 1.132036, -0.582916, -0.224231, -0.117708, 0.095019, -0.084559, -0.206081, 0.207773, -0.306988, -0.051332, -0.022819, -0.201974, -0.02138, -0.051593, 0.177093, 0.218242, 0.120518, 0.088821, 0.116345, 0.128715, 0.3919, 0.373659, 0.116428, 0.128263, 0.077252, 0.124875]"
Cc1cc(C(C)[NH3+])nc2cccc(C(F)(F)F)c12,"[-0.398022, 0.185187, -0.240738, 0.224533, 0.175066, -0.393019, -0.460453, -0.423908, 0.209429, -0.138296, -0.071405, -0.086248, -0.160903, 0.761216, -0.249914, -0.258899, -0.250302, -0.033101, 0.133118, 0.133118, 0.133118, 0.140219, 0.109947, 0.13243, 0.13243, 0.13243, 0.39076, 0.39076, 0.39076, 0.129414, 0.127639, 0.133635]"
CCOC(=O)c1sc(C)c2c1NC(C)N(Cc1ccccc1)C2=O,"[-0.36531, 0.123575, -0.293824, 0.598419, -0.633862, -0.316041, 0.044214, 0.160035, -0.371021, -0.236491, 0.254986, -0.388275, 0.299067, -0.421988, -0.21, -0.061353, 0.077253, -0.147586, -0.094268, -0.108704, -0.094268, -0.147586, 0.520893, -0.622371, 0.117729, 0.117729, 0.117729, 0.06619, 0.06619, 0.142324, 0.142324, 0.142324, 0.337571, 0.079684, 0.125679, 0.125679, 0.125679, 0.095697, 0.095697, 0.108076, 0.106944, 0.106242, 0.106944, 0.108076]"
Fc1cccc(-n2nnc(C[NH+]3CC[NH2+]CC3)c2-c2ccncc2)c1,"[-0.161105, 0.32349, -0.225626, -0.037651, -0.186446, 0.16265, 0.098749, -0.165027, -0.288511, 0.072205, -0.095243, 0.000966, -0.088228, -0.039385, -0.183403, -0.039385, -0.088228, 0.039913, 0.089704, -0.174439, 0.117235, -0.415633, 0.117235, -0.174439, -0.2992, 0.154395, 0.128438, 0.139524, 0.153944, 0.153944, 0.330703, 0.144743, 0.144743, 0.139936, 0.139936, 0.37149, 0.37149, 0.139936, 0.139936, 0.144743, 0.144743, 0.154681, 0.102645, 0.102645, 0.154681, 0.182507]"
CCC(O)(C[NH3+])c1ccc(Br)s1,"[-0.310198, -0.171747, 0.295766, -0.600811, -0.069549, -0.414178, -0.075555, -0.133351, -0.161038, 0.005135, -0.057219, 0.049118, 0.102662, 0.102662, 0.102662, 0.095007, 0.095007, 0.445716, 0.119124, 0.119124, 0.387559, 0.387559, 0.387559, 0.144103, 0.15488]"
C[NH2+]CC1(CN(C)c2cccc(F)c2)CCOC1,"[-0.201668, -0.129832, -0.085183, 0.077281, -0.106111, -0.088817, -0.227331, 0.221525, -0.25981, -0.045017, -0.306019, 0.321665, -0.173494, -0.369699, -0.218608, 0.080301, -0.362513, 0.000462, 0.136795, 0.136795, 0.136795, 0.346716, 0.346716, 0.118602, 0.118602, 0.103821, 0.103821, 0.109038, 0.109038, 0.109038, 0.113504, 0.111785, 0.138876, 0.150205, 0.100555, 0.100555, 0.059567, 0.059567, 0.081239, 0.081239]"
c1ccc(-c2cc(NC3CC3)n3cnnc3n2)cc1,"[-0.093631, -0.095687, -0.117879, 0.019396, 0.30506, -0.388989, 0.400582, -0.360081, 0.138732, -0.257878, -0.25221, -0.130519, 0.102659, -0.312039, -0.482954, 0.454234, -0.552006, -0.125268, -0.090425, 0.112007, 0.114107, 0.106934, 0.156046, 0.351055, 0.082607, 0.123834, 0.128274, 0.135094, 0.12341, 0.176443, 0.120786, 0.108305]"
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1OC,"[-0.137894, -0.174495, 0.171353, -0.218418, -0.099896, -0.001587, 0.281846, -0.183546, 0.102752, 0.302825, -0.421006, -0.086472, 0.303284, -0.44425, 0.292635, -0.073366, -0.388934, -0.229708, 0.150428, -0.235922, -0.129104, 0.107529, 0.107101, 0.117052, 0.143948, 0.112148, 0.183889, 0.151156, 0.103488, 0.093302, 0.099861]"
C[N@H+](CCc1ccncc1)[C@@H](C=Cc1ccccc1)C[NH3+],"[-0.265631, 0.004942, -0.050639, -0.207744, 0.163329, -0.203076, 0.113149, -0.445787, 0.113149, -0.203076, 0.072025, -0.17353, -0.136206, 0.097783, -0.149733, -0.096128, -0.105853, -0.096128, -0.149733, -0.015726, -0.416614, 0.158485, 0.158485, 0.158485, 0.326098, 0.127398, 0.127398, 0.119072, 0.119072, 0.139447, 0.091063, 0.091063, 0.139447, 0.131814, 0.138806, 0.134507, 0.112956, 0.108251, 0.107221, 0.108251, 0.112956, 0.125907, 0.125907, 0.39638, 0.39638, 0.39638]"
[O-]C(=O)C(=O)CC(=O)/C=C/c1n(Cc2ccc(C)cc2)ccc1,"[-0.758919, 0.608684, -0.764385, 0.424781, -0.511187, -0.386317, 0.527521, -0.620064, -0.295309, -0.040183, 0.080163, 0.0193, -0.076474, 0.060847, -0.144191, -0.160183, 0.161172, -0.379472, -0.159831, -0.138327, -0.047971, -0.206992, -0.200458, 0.170208, 0.171749, 0.134944, 0.115552, 0.104214, 0.097953, 0.113967, 0.113555, 0.120142, 0.119262, 0.120348, 0.11306, 0.112957, 0.122988, 0.136754, 0.140141]"
CC(=O)c1cc2c(Br)ccc(N)c2s1,"[-0.468864, 0.560626, -0.578488, -0.111818, -0.12211, 0.013412, 0.071687, -0.113761, -0.142341, -0.164019, 0.256571, -0.749972, -0.046641, 0.022085, 0.15909, 0.15909, 0.15909, 0.140695, 0.135771, 0.143177, 0.33836, 0.33836]"
[O-]C(=O)CC/C(=C/Cc1c(OC)c(C)c(C)c(C#N)c1O)C,"[-0.859832, 0.752006, -0.845686, -0.281186, -0.14693, 0.14595, -0.221045, -0.128843, -0.137865, 0.182004, -0.236444, -0.133136, -0.029155, -0.35442, 0.120818, -0.369357, -0.170172, 0.363857, -0.567541, 0.273034, -0.510253, -0.370069, 0.097105, 0.112453, 0.081781, 0.07696, 0.098057, 0.09727, 0.101363, 0.099696, 0.114168, 0.098365, 0.122419, 0.118329, 0.119962, 0.126622, 0.130847, 0.130778, 0.451507, 0.11635, 0.11555, 0.114682]"
O=S(=O)(NC1(c2ccccc2)CCCC1)c1cccnc1,"[-0.64546, 1.222577, -0.64546, -0.598143, 0.271623, 0.033103, -0.13314, -0.098704, -0.106712, -0.098704, -0.13314, -0.212923, -0.113096, -0.113096, -0.212923, -0.16456, -0.013136, -0.133025, 0.131954, -0.382466, 0.118711, 0.352902, 0.110192, 0.106278, 0.108073, 0.106278, 0.110192, 0.086764, 0.086764, 0.067508, 0.067508, 0.067508, 0.067508, 0.086764, 0.086764, 0.146279, 0.147421, 0.106537, 0.11548]"
O=C([O-])c1c(Cl)cccc1I,"[-0.80279, 0.704825, -0.80362, -0.140581, 0.138712, -0.111829, -0.155419, -0.061263, -0.128864, 0.050751, -0.080557, 0.138235, 0.123649, 0.12875]"
O=C1N(C)c2c(cccc2)[C@]12[C@H]1[NH2+][C@H]([C@H]3[C@H](C(C(=O)C)=COC3)C1)C2,"[-0.538336, 0.468146, -0.093283, -0.207195, 0.129255, -0.05371, -0.123374, -0.124519, -0.081201, -0.19488, -0.031504, 0.134023, -0.264973, 0.134296, -0.105701, -0.012171, -0.218666, 0.557788, -0.658047, -0.469534, 0.131894, -0.18128, 0.012221, -0.228247, -0.21417, 0.124127, 0.121583, 0.11863, 0.132404, 0.109387, 0.112352, 0.129843, 0.118865, 0.372828, 0.35439, 0.113406, 0.108796, 0.072274, 0.164982, 0.146865, 0.149074, 0.110134, 0.097245, 0.103222, 0.114997, 0.111643, 0.121997, 0.124125]"
COc1ccc(-c2cc(C#N)c(C(C)C)o2)cc1OC,"[-0.127247, -0.234003, 0.157323, -0.217791, -0.132113, 0.016236, 0.183001, -0.267037, -0.112015, 0.358989, -0.543871, 0.208594, 0.05418, -0.352894, -0.352894, -0.157387, -0.255122, 0.160448, -0.238354, -0.12367, 0.108592, 0.108592, 0.108592, 0.134083, 0.115419, 0.180128, 0.078997, 0.113054, 0.113054, 0.113054, 0.113054, 0.113054, 0.113054, 0.13712, 0.108592, 0.108592, 0.108592]"
COC(=O)CSc1nnc(C(C)(C)n2cncn2)n1C,"[-0.1317, -0.240796, 0.655533, -0.607788, -0.32611, -0.008171, 0.175161, -0.366577, -0.334226, 0.195489, 0.244625, -0.422737, -0.422737, 0.093907, 0.124809, -0.508369, 0.169163, -0.370465, 0.016827, -0.242956, 0.118141, 0.118141, 0.118141, 0.179255, 0.179255, 0.143878, 0.143878, 0.143878, 0.143878, 0.143878, 0.143878, 0.161989, 0.146487, 0.140814, 0.140814, 0.140814]"
NC(=O)C1(c2ccc(I)cc2)CC1,"[-0.685453, 0.629806, -0.721132, -0.032512, 0.065979, -0.124499, -0.123685, 0.061537, -0.123971, -0.123685, -0.124499, -0.231451, -0.231451, 0.383092, 0.383092, 0.125612, 0.127011, 0.127011, 0.125612, 0.123396, 0.123396, 0.123396, 0.123396]"
C[C@]12C[C@@H]3C[C@H](C1)C[C@@](C(=O)Nc1nnn[n-]1)(C3)C2,"[-0.387958, 0.199406, -0.21329, 0.044855, -0.19246, 0.044855, -0.21329, -0.20199, 0.027114, 0.568448, -0.626264, -0.441898, 0.493157, -0.469616, -0.245161, -0.245161, -0.469616, -0.20199, -0.227226, 0.10587, 0.10587, 0.10587, 0.07731, 0.07731, 0.051526, 0.073578, 0.073578, 0.051526, 0.07731, 0.07731, 0.083747, 0.083747, 0.362332, 0.083747, 0.083747, 0.091856, 0.091856]"
Cc1nc(N)c(C(F)(F)F)c(SC(C)(C)C)n1,"[-0.441554, 0.525771, -0.578989, 0.521695, -0.641161, -0.406404, 0.807647, -0.260949, -0.260949, -0.260949, 0.291323, -0.21515, 0.315679, -0.397029, -0.397029, -0.397029, -0.498217, 0.147461, 0.147461, 0.147461, 0.385292, 0.385292, 0.120036, 0.120036, 0.120036, 0.120036, 0.120036, 0.120036, 0.120036, 0.120036, 0.120036]"
Cc1nnsc1CN(C)C(=O)c1nc2c(s1)CCCC2,"[-0.390409, 0.202538, -0.194177, -0.232222, 0.175869, -0.06347, -0.04389, -0.092066, -0.232099, 0.476216, -0.625833, 0.05126, -0.414618, 0.173604, -0.029751, 0.057935, -0.146512, -0.118385, -0.122062, -0.179228, 0.143426, 0.140659, 0.136825, 0.123424, 0.130385, 0.111705, 0.126021, 0.13438, 0.098208, 0.095417, 0.08086, 0.077271, 0.079435, 0.076706, 0.098313, 0.094265]"
O=C1N[C@]2(CC(C)C)O[C@@]3(C)O[C@@H]2[C@]1(O)C(=O)C3,"[-0.627548, 0.527492, -0.471768, 0.382825, -0.273336, 0.143322, -0.37491, -0.366316, -0.41076, 0.528832, -0.456179, -0.3622, 0.02928, 0.064345, -0.562751, 0.47679, -0.479252, -0.411582, 0.402254, 0.11384, 0.104134, 0.040657, 0.103189, 0.105088, 0.097902, 0.102148, 0.106049, 0.10448, 0.150524, 0.145799, 0.146884, 0.145074, 0.431666, 0.181972, 0.162059]"
COC1CCCCC(=O)N1S(=O)(=O)c1ccc(C)cc1,"[-0.138133, -0.260092, 0.296783, -0.215784, -0.11631, -0.109267, -0.26153, 0.625382, -0.63604, -0.42418, 1.1731, -0.615699, -0.615699, -0.148882, -0.065527, -0.147069, 0.208779, -0.38902, -0.147069, -0.065527, 0.099263, 0.099263, 0.099263, 0.043185, 0.101084, 0.101084, 0.074958, 0.074958, 0.077668, 0.077668, 0.129488, 0.129488, 0.138548, 0.136099, 0.131706, 0.131706, 0.131706, 0.136099, 0.138548]"
O=S(=O)(c1c(Cl)cccc1C(F)(F)F)N1CCCC1CO,"[-0.613777, 1.136402, -0.613777, -0.168358, 0.163522, -0.080035, -0.130268, -0.020699, -0.086809, -0.096017, 0.764711, -0.245679, -0.245679, -0.245679, -0.33448, -0.004694, -0.127718, -0.180633, 0.109524, 0.065214, -0.627509, 0.15707, 0.143814, 0.143607, 0.071667, 0.071667, 0.089816, 0.089816, 0.103748, 0.103748, 0.058751, 0.062945, 0.062945, 0.422847]"
C[NH+](CC1CC=CO1)C(C(=O)C1=c2ccccc2=NC1)c1ccccc1,"[-0.246824, 0.026446, -0.118161, 0.190449, -0.154987, -0.256934, 0.045205, -0.282718, -0.076172, 0.417664, -0.47395, -0.0732, 0.033233, -0.126544, -0.062631, -0.049205, -0.167823, 0.246682, -0.459514, -0.064834, 0.03738, -0.137078, -0.078025, -0.08988, -0.078025, -0.137078, 0.149218, 0.149218, 0.149218, 0.31326, 0.130105, 0.130105, 0.083186, 0.100325, 0.100325, 0.137334, 0.126274, 0.158089, 0.118819, 0.121755, 0.122265, 0.131832, 0.156813, 0.156813, 0.132762, 0.111447, 0.113155, 0.111447, 0.132762]"
CS(=O)c1nncn1-c1ccc2nnc(-c3ccccc3)n2n1,"[-0.484754, 0.665376, -0.68174, 0.127647, -0.296289, -0.28874, 0.138438, -0.081115, 0.30104, -0.193745, -0.068013, 0.250622, -0.371008, -0.317478, 0.21797, 0.00727, -0.117372, -0.090369, -0.080679, -0.090369, -0.117372, 0.108445, -0.25701, 0.193112, 0.193112, 0.193112, 0.191378, 0.180983, 0.190455, 0.116366, 0.117582, 0.109195, 0.117582, 0.116366]"
CC(C)C1CN(c2nncs2)C(C(C)C)C[NH2+]1,"[-0.3677, 0.067212, -0.3677, 0.09036, -0.090165, -0.255716, 0.256356, -0.296034, -0.25773, 0.010861, 0.071145, 0.068466, 0.083655, -0.367729, -0.367729, -0.052482, -0.206894, 0.113436, 0.113436, 0.113436, 0.070679, 0.113436, 0.113436, 0.113436, 0.09487, 0.102556, 0.102556, 0.190054, 0.072208, 0.049572, 0.110006, 0.110006, 0.110006, 0.110006, 0.110006, 0.110006, 0.120873, 0.120873, 0.358467, 0.358467]"
O=C1Cc2c(I)cc(=O)[nH]c2N1,"[-0.626716, 0.646902, -0.314563, -0.125646, 0.104575, -0.041219, -0.37616, 0.583678, -0.73572, -0.378512, 0.385802, -0.429431, 0.166388, 0.166388, 0.158725, 0.41046, 0.405048]"
CN(C(=O)C12CCC(=O)N1c1ccccc1S2)c1ccccc1,"[-0.23017, -0.143796, 0.449176, -0.609283, 0.110542, -0.178593, -0.263502, 0.588728, -0.612397, -0.218246, 0.148672, -0.167596, -0.094413, -0.103218, -0.125942, -0.008105, -0.083036, 0.175414, -0.175986, -0.085708, -0.108796, -0.085708, -0.175986, 0.126732, 0.126732, 0.126732, 0.119375, 0.119375, 0.14713, 0.14713, 0.131448, 0.114564, 0.116183, 0.13102, 0.129894, 0.11113, 0.109479, 0.11113, 0.129894]"
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(Cl)cc2)n(C)c1=O,"[-0.205862, -0.172341, 0.49506, -0.624097, -0.157285, 0.269422, -0.501429, 0.398015, -0.030504, -0.186647, 0.551534, -0.496645, -0.214772, 0.203666, -0.161025, -0.145015, 0.146644, -0.14921, -0.145015, -0.161025, -0.110143, -0.201139, 0.591098, -0.658188, 0.125118, 0.125118, 0.125118, 0.181302, 0.181302, 0.128115, 0.1429, 0.1429, 0.128115, 0.128306, 0.128306, 0.128306]"
COc1ccc2c(c1)nc(N1CC[NH2+]CC1)n2C(C)C,"[-0.122641, -0.255836, 0.256332, -0.225908, -0.150331, 0.068098, 0.188312, -0.321162, -0.625654, 0.395342, -0.24793, -0.054746, -0.029257, -0.19085, -0.029257, -0.054746, -0.144545, 0.227996, -0.390636, -0.390636, 0.10411, 0.10411, 0.10411, 0.129938, 0.12567, 0.142769, 0.096973, 0.096973, 0.115885, 0.115885, 0.376702, 0.376702, 0.115885, 0.115885, 0.096973, 0.096973, 0.058559, 0.120659, 0.120659, 0.120659, 0.120659, 0.120659, 0.120659]"
O[C@H]([C@H](n1c2ncnc(N)c2nc1)Cc1cc(CC)ccc1)C,"[-0.632183, 0.254337, 0.049398, -0.097761, 0.27533, -0.542243, 0.29114, -0.587666, 0.45683, -0.627469, -0.041495, -0.474832, 0.148661, -0.226311, 0.113756, -0.220423, 0.117906, -0.120052, -0.321106, -0.171188, -0.088601, -0.171195, -0.415004, 0.402274, 0.057172, 0.07374, 0.086429, 0.384041, 0.384041, 0.149215, 0.106827, 0.106827, 0.115639, 0.078319, 0.078319, 0.101333, 0.101333, 0.101333, 0.107742, 0.104024, 0.115584, 0.125327, 0.125327, 0.125327]"
Cc1ccc(Br)c(SCC(=O)[O-])c1,"[-0.372511, 0.174335, -0.160077, -0.127925, 0.048241, -0.131164, 0.028028, -0.091427, -0.29166, 0.74574, -0.846748, -0.802608, -0.196444, 0.121241, 0.121241, 0.121241, 0.121953, 0.130778, 0.148499, 0.148499, 0.110768]"
CC1=CC[NH+](CC(C)Oc2cccc(C#N)n2)CC1,"[-0.377133, 0.149646, -0.236173, -0.023697, 0.004074, -0.119362, 0.238512, -0.418989, -0.287133, 0.441286, -0.222663, -0.005595, -0.183058, 0.206549, 0.29167, -0.467894, -0.460055, -0.031304, -0.197035, 0.118462, 0.118462, 0.118462, 0.1239, 0.118084, 0.118084, 0.342017, 0.134479, 0.134479, 0.070843, 0.134826, 0.134826, 0.134826, 0.164964, 0.137861, 0.157357, 0.109061, 0.109061, 0.10915, 0.10915]"
COc1ccccc1OS(=O)(=O)c1ccccc1Br,"[-0.129687, -0.215609, 0.167649, -0.225386, -0.091732, -0.110271, -0.204761, 0.174537, -0.366557, 1.231716, -0.594691, -0.594691, -0.174485, -0.052452, -0.088903, -0.026102, -0.134681, 0.125833, -0.06854, 0.106822, 0.106822, 0.106822, 0.133078, 0.113487, 0.112323, 0.135033, 0.144584, 0.134413, 0.13557, 0.149859]"
CCC(C)Cc1nc2c(CC(C)C)n[nH]c2c(=O)[nH]1,"[-0.324379, -0.112015, 0.097478, -0.3641, -0.275959, 0.420973, -0.442648, 0.095111, 0.134031, -0.207596, 0.133488, -0.36271, -0.36271, -0.357754, -0.083435, -0.064199, 0.548628, -0.677092, -0.403504, 0.098672, 0.098672, 0.098672, 0.067668, 0.067668, 0.042628, 0.104993, 0.104993, 0.104993, 0.116966, 0.116966, 0.09595, 0.09595, 0.037489, 0.102001, 0.102001, 0.102001, 0.102001, 0.102001, 0.102001, 0.365072, 0.379029]"
S(=O)(=O)(N1C(C[NH+](C)C)CSCCC1)Cc1cc(F)ccc1,"[1.192163, -0.639168, -0.62431, -0.353847, 0.116403, -0.124674, 0.086822, -0.248838, -0.238924, -0.217355, -0.173302, -0.127461, -0.143427, -0.009028, -0.373517, 0.151452, -0.28448, 0.309671, -0.170095, -0.235991, -0.049402, -0.176086, 0.087994, 0.143802, 0.104543, 0.315969, 0.151812, 0.154104, 0.146143, 0.157519, 0.1336, 0.143298, 0.113914, 0.160138, 0.102982, 0.102043, 0.090694, 0.097506, 0.091622, 0.102894, 0.18855, 0.193297, 0.161376, 0.152125, 0.114519, 0.122949]"
CC(C)(C)OC(=O)N1c2ccccc2SCC1C[NH3+],"[-0.433543, 0.458472, -0.433543, -0.433543, -0.358712, 0.713285, -0.646684, -0.275037, 0.134567, -0.15975, -0.10436, -0.097174, -0.138876, -0.021389, -0.081598, -0.208974, 0.108284, -0.005271, -0.429907, 0.127783, 0.127783, 0.127783, 0.127783, 0.127783, 0.127783, 0.127783, 0.127783, 0.127783, 0.124774, 0.111873, 0.111982, 0.122998, 0.13806, 0.13806, 0.106539, 0.10726, 0.10726, 0.398299, 0.398299, 0.398299]"
CC(C)(C)C(=O)C=C1N[C@@H]2CCCC[C@H]2NC1=O,"[-0.374527, 0.163182, -0.374527, -0.374527, 0.447473, -0.582648, -0.409005, 0.18915, -0.320341, 0.104494, -0.177344, -0.123932, -0.123339, -0.179584, 0.117963, -0.408396, 0.533622, -0.678033, 0.110871, 0.110871, 0.110871, 0.110871, 0.110871, 0.110871, 0.110871, 0.110871, 0.110871, 0.118355, 0.304984, 0.060972, 0.091279, 0.091279, 0.075145, 0.075145, 0.075145, 0.075145, 0.090585, 0.090585, 0.059744, 0.364116]"
COc1ccc2c(c1)c1nc(N(C)C)nc3c1n2CCN3C,"[-0.127352, -0.263603, 0.24133, -0.213756, -0.157202, 0.113946, -0.045551, -0.238691, 0.164657, -0.56706, 0.468899, -0.134882, -0.217901, -0.21495, -0.557931, 0.317659, -0.072642, -0.102213, -0.035744, -0.050937, -0.10979, -0.217176, 0.104228, 0.104228, 0.104228, 0.126322, 0.130125, 0.13548, 0.101909, 0.101909, 0.101909, 0.101909, 0.101909, 0.101909, 0.092966, 0.092966, 0.093711, 0.093711, 0.110491, 0.110491, 0.110491]"
O=S(=O)(CC1CCC[NH2+]1)c1cc(Cl)cc(Cl)c1,"[-0.643595, 1.143129, -0.643595, -0.39959, 0.207384, -0.195512, -0.147968, 0.006503, -0.216443, -0.069434, -0.155675, 0.184498, -0.107427, -0.192072, 0.184498, -0.107427, -0.155675, 0.191076, 0.191076, 0.092119, 0.101232, 0.101232, 0.096889, 0.096889, 0.104215, 0.104215, 0.366221, 0.366221, 0.158986, 0.179049, 0.158986]"
O=C1OC2C3C4(OOCO4)CCCC3(C)CCC2C1COC,"[-0.615759, 0.648201, -0.345708, 0.166453, -0.204884, 0.415219, -0.227897, -0.190426, 0.195719, -0.362187, -0.257732, -0.099187, -0.190567, 0.180367, -0.390919, -0.178157, -0.147724, -0.053917, -0.202715, 0.066638, -0.312948, -0.132516, 0.077105, 0.111617, 0.117838, 0.063829, 0.099863, 0.109911, 0.076936, 0.071903, 0.076894, 0.083446, 0.112914, 0.11526, 0.115329, 0.077184, 0.08905, 0.086355, 0.081181, 0.08599, 0.147022, 0.075554, 0.075926, 0.090941, 0.089053, 0.109543]"
O=C1c2c(ccc(CCC(=O)N(O)CC)c2)OCc2c1cccc2,"[-0.556511, 0.460035, -0.164522, 0.253369, -0.20596, -0.10156, 0.082948, -0.143289, -0.273796, 0.526544, -0.625814, -0.018718, -0.510836, -0.008367, -0.3544, -0.132502, -0.254531, 0.015698, 0.039152, -0.079959, -0.106459, -0.089765, -0.080371, -0.135951, 0.136947, 0.123198, 0.091665, 0.091665, 0.12825, 0.12825, 0.453627, 0.08938, 0.08938, 0.112373, 0.112373, 0.112373, 0.12062, 0.098614, 0.098614, 0.123567, 0.117382, 0.115079, 0.122205]"
CCOC(=O)C(Sc1ccccc1)[NH+]1CCCC1,"[-0.357063, 0.11929, -0.261131, 0.57284, -0.565661, -0.073879, -0.093655, 0.052738, -0.125282, -0.085463, -0.085502, -0.085463, -0.125282, -0.000296, -0.033583, -0.140652, -0.140652, -0.033583, 0.117347, 0.117347, 0.117347, 0.079533, 0.079533, 0.168463, 0.124521, 0.116421, 0.113602, 0.116421, 0.124521, 0.356294, 0.113513, 0.113513, 0.094219, 0.094219, 0.094219, 0.094219, 0.113513, 0.113513]"
CN1C(=O)COCC1C(O)c1ccc(NC(=O)c2cnccn2)cc1,"[-0.219491, -0.102452, 0.501288, -0.69744, -0.078392, -0.295319, -0.004681, -0.000361, 0.16592, -0.596554, 0.009227, -0.127108, -0.182665, 0.238771, -0.388748, 0.519879, -0.621944, 0.069313, 0.064036, -0.330502, 0.076478, 0.062662, -0.291667, -0.182665, -0.127108, 0.119202, 0.119202, 0.119202, 0.117192, 0.117192, 0.09275, 0.09275, 0.077778, 0.071018, 0.414746, 0.121163, 0.132143, 0.338068, 0.114922, 0.119381, 0.119505, 0.132143, 0.121163]"
COc1cccc(C(=O)[O-])c1OS(=O)(=O)c1ccccc1F,"[-0.125764, -0.192929, 0.167435, -0.218253, -0.069943, -0.130175, -0.123113, 0.702992, -0.832318, -0.785798, 0.143305, -0.355876, 1.247066, -0.59315, -0.59315, -0.250916, -0.045482, -0.112322, -0.025637, -0.221821, 0.317803, -0.14485, 0.104633, 0.104633, 0.104633, 0.135649, 0.119046, 0.10992, 0.140154, 0.127931, 0.128096, 0.1682]"
COc1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1OC,"[-0.127988, -0.215105, 0.172042, -0.204365, -0.121059, -0.021642, 0.364377, -0.475547, -0.056621, 0.322871, -0.547062, 0.296927, -0.086546, -0.219664, -0.07476, 0.068995, -0.147815, -0.093217, -0.104802, -0.088601, -0.14134, -0.213025, -0.234329, 0.147884, -0.185384, -0.135573, 0.104471, 0.104471, 0.104471, 0.137616, 0.123871, 0.121098, 0.121098, 0.121098, 0.105237, 0.105237, 0.102513, 0.10836, 0.109084, 0.10836, 0.102513, 0.128441, 0.104471, 0.104471, 0.104471]"
[N@H+]1(C)[C@H]2C(=C[C@@H](C)C1)c1c3c(ccc1)N(C)C[C@H]3C2,"[0.011133, -0.245574, 0.083743, -0.010953, -0.171632, 0.064934, -0.356411, -0.076599, 0.034959, -0.0649, 0.137718, -0.205325, -0.090807, -0.186352, -0.192503, -0.22551, -0.053357, 0.004582, -0.215566, 0.338993, 0.151425, 0.141951, 0.143566, 0.111761, 0.118143, 0.076196, 0.113649, 0.117509, 0.111466, 0.119405, 0.115268, 0.118356, 0.109545, 0.109413, 0.113184, 0.090239, 0.111595, 0.076992, 0.079595, 0.077501, 0.107624, 0.105046]"
COc1cccc2ncn(Cc3cnc4ccccn34)c(=O)c12,"[-0.135931, -0.206692, 0.28332, -0.255973, -0.011996, -0.216169, 0.261202, -0.501685, 0.22563, -0.121233, -0.074034, 0.05139, -0.048509, -0.587226, 0.305196, -0.201415, -0.057695, -0.16313, 0.002972, -0.007219, 0.527512, -0.624818, -0.242003, 0.111185, 0.111185, 0.111185, 0.140684, 0.119405, 0.125796, 0.137635, 0.126886, 0.126886, 0.138561, 0.147768, 0.121234, 0.136334, 0.143764]"
S([C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1)C,"[-0.090981, -0.196622, 0.554621, -0.528979, -0.293542, 0.686445, -0.670136, -0.426852, -0.002145, 0.132587, -0.190645, 0.115962, -0.436339, 0.114988, -0.192901, 0.124734, -0.231938, 0.109588, -0.15512, -0.087667, -0.11147, -0.08937, -0.156636, -0.346278, 0.159636, 0.305754, 0.087423, 0.090696, 0.137431, 0.093956, 0.094281, 0.14296, 0.078936, 0.111315, 0.102502, 0.11301, 0.106259, 0.107034, 0.106363, 0.116401, 0.158803, 0.119852, 0.136084]"
Cc1nc(-c2nnn(-c3ccccc3)c2C)sc1C(=O)NC1CC1,"[-0.39961, 0.299242, -0.454885, 0.177121, 0.006229, -0.298798, -0.162957, 0.078949, 0.128898, -0.158848, -0.079616, -0.088412, -0.079616, -0.158848, 0.175658, -0.400179, 0.094089, -0.228305, 0.571827, -0.687677, -0.386885, 0.148264, -0.260866, -0.260866, 0.141379, 0.141379, 0.141379, 0.137451, 0.12033, 0.11619, 0.12033, 0.137451, 0.150243, 0.150243, 0.150243, 0.331074, 0.086907, 0.125374, 0.125374, 0.125374, 0.125374]"
S1C(Nc2ccc(OC)cc2)=NC(CO)(C)C1,"[-0.138911, 0.371532, -0.425399, 0.198796, -0.149706, -0.229197, 0.251477, -0.255278, -0.129081, -0.201968, -0.170337, -0.602927, 0.300457, 0.05197, -0.614161, -0.411199, -0.202359, 0.353952, 0.126472, 0.131502, 0.1015, 0.113141, 0.101493, 0.132633, 0.120018, 0.076544, 0.057365, 0.434787, 0.128347, 0.119819, 0.128607, 0.112602, 0.117509]"
[O-][N+](=O)c1ccc(NC(=O)C(=O)Nn2c(N)nnc2N)cc1,"[-0.444107, 0.601603, -0.443057, 0.035046, -0.093026, -0.177256, 0.279311, -0.361282, 0.456517, -0.513247, 0.427681, -0.535668, -0.264881, -0.074131, 0.475257, -0.701793, -0.524918, -0.524918, 0.475257, -0.701793, -0.177256, -0.093026, 0.144521, 0.153734, 0.357986, 0.374325, 0.387717, 0.387717, 0.387717, 0.387717, 0.153734, 0.144521]"
COc1ccc(C2=COc3ccccc3C(=O)N2)cc1,"[-0.131548, -0.249445, 0.26592, -0.227743, -0.104389, -0.000413, 0.112693, -0.071171, -0.235029, 0.250193, -0.210907, -0.046401, -0.117736, -0.070833, -0.165031, 0.587333, -0.683818, -0.38381, -0.104389, -0.227743, 0.107206, 0.107206, 0.107206, 0.1332, 0.118061, 0.122484, 0.147008, 0.119198, 0.118675, 0.119066, 0.363697, 0.118061, 0.1332]"
O=C1O[C@@H](CNC(=O)C)CN1c1ccc(N2O[C@@H]3C=C[C@H]2CC3)cc1,"[-0.6687, 0.68723, -0.349501, 0.180105, -0.054925, -0.405577, 0.66531, -0.752987, -0.4891, -0.089789, -0.19926, 0.176751, -0.171076, -0.164739, 0.123729, -0.119408, -0.281869, 0.190702, -0.167909, -0.143753, 0.08416, -0.164193, -0.192728, -0.162719, -0.170399, 0.0829, 0.115933, 0.105561, 0.349719, 0.162334, 0.165494, 0.15359, 0.110766, 0.109773, 0.127842, 0.118643, 0.084977, 0.12664, 0.121305, 0.094044, 0.083102, 0.092274, 0.089044, 0.092606, 0.126643, 0.127457]"
CCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1,"[-0.35425, 0.034176, -0.27678, -0.245194, 0.772314, -0.258617, -0.258617, -0.258617, 1.155309, -0.634722, -0.634722, -0.084087, -0.201127, 0.19419, -0.376117, -0.263727, 0.323354, -0.706817, -0.230178, 0.108111, 0.108111, 0.108111, 0.085834, 0.085834, 0.160095, 0.160095, 0.11714, 0.124651, 0.124651, 0.124651, 0.140023, 0.356697, 0.356697, 0.143526]"
CC(C(=O)[O-])c1cc2ccc(Br)cc2o1,"[-0.328696, -0.13919, 0.718988, -0.852257, -0.795092, 0.246618, -0.318974, 0.014576, -0.1086, -0.174148, 0.11847, -0.152774, -0.254121, 0.21814, -0.222949, 0.111433, 0.111433, 0.111433, 0.105529, 0.169352, 0.128511, 0.127804, 0.164514]"
CS(=O)(=O)NC1C=CC=C(OC2CC2)C1C(F)(F)F,"[-0.565184, 1.339062, -0.677487, -0.677487, -0.604309, 0.220477, -0.213398, -0.067048, -0.280389, 0.262378, -0.2495, 0.167075, -0.267292, -0.267292, -0.296957, 0.762208, -0.252001, -0.252001, -0.252001, 0.212451, 0.212451, 0.212451, 0.358132, 0.051401, 0.103708, 0.113301, 0.131034, 0.076027, 0.127975, 0.127975, 0.127975, 0.127975, 0.188285]"
Cc1ncn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12,"[-0.385405, 0.261231, -0.546683, 0.108016, 0.087802, -0.179883, 0.159598, 0.020335, -0.105749, -0.160334, 0.159856, -0.147755, -0.160334, -0.105749, -0.373954, 0.549466, -0.670074, -0.141699, 0.132417, 0.132417, 0.132417, 0.153516, 0.16828, 0.130265, 0.142293, 0.142293, 0.130265, 0.367153]"
Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)n(C)c1=O,"[-0.221724, -0.15501, 0.455138, -0.607299, -0.457893, 0.57902, -0.599232, -0.420299, 0.251696, -0.212545, -0.082642, -0.135871, -0.082642, -0.212545, 0.522481, -0.59979, -0.178129, -0.202332, 0.60347, -0.639008, 0.134966, 0.134966, 0.134966, 0.379512, 0.379512, 0.303322, 0.122278, 0.106612, 0.104638, 0.106612, 0.122278, 0.121831, 0.121831, 0.121831]"
Cn1c(N)c(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,"[-0.207368, -0.169389, 0.376933, -0.618466, -0.244987, -0.158304, -0.050309, -0.041303, -0.127839, 0.46065, -0.677414, 0.064168, -0.183067, -0.2012, 0.047751, -0.159578, -0.041303, -0.050309, 0.461058, -0.642374, -0.181823, -0.196859, 0.604519, -0.669748, 0.129895, 0.129895, 0.129895, 0.371656, 0.371656, 0.075445, 0.075445, 0.0886, 0.0886, 0.167726, 0.155851, 0.137596, 0.0886, 0.0886, 0.075445, 0.075445, 0.118736, 0.118736, 0.118736]"
O=C(c1ccco1)N(c1ccccn1)c1ccccn1,"[-0.601187, 0.497234, 0.039485, -0.157129, -0.19526, 0.072966, -0.131028, -0.278225, 0.348836, -0.212156, -0.012494, -0.160774, 0.116869, -0.443417, 0.348836, -0.212156, -0.012494, -0.160774, 0.116869, -0.443417, 0.174093, 0.1608, 0.143218, 0.146872, 0.12597, 0.129606, 0.098205, 0.146872, 0.12597, 0.129606, 0.098205]"
Cc1cc(-c2cnc(N3CCC(O)CC3)nc2C(C)(C)C)on1,"[-0.390098, 0.311054, -0.35062, 0.244409, -0.171063, 0.136979, -0.495931, 0.483533, -0.176737, -0.013924, -0.22496, 0.268175, -0.670231, -0.22496, -0.013924, -0.450442, 0.25259, 0.206723, -0.379077, -0.379077, -0.379077, -0.093079, -0.384772, 0.142343, 0.142343, 0.142343, 0.195631, 0.109348, 0.078551, 0.078551, 0.096056, 0.096056, 0.029107, 0.437473, 0.096056, 0.096056, 0.078551, 0.078551, 0.110832, 0.110832, 0.110832, 0.110832, 0.110832, 0.110832, 0.110832, 0.110832, 0.110832]"
Cc1ccc(C2CC(=O)Nc3c2c(C2CC2)nn3C)c(C)c1F,"[-0.358977, 0.040206, -0.148167, -0.162709, 0.031448, 0.034606, -0.303928, 0.640759, -0.685943, -0.412251, 0.20063, -0.199421, 0.157125, -0.049158, -0.224652, -0.224652, -0.512816, 0.152488, -0.24116, -0.005502, -0.357296, 0.1633, -0.150742, 0.119892, 0.119892, 0.119892, 0.114551, 0.107652, 0.074413, 0.138023, 0.138023, 0.387231, 0.088665, 0.113417, 0.113417, 0.113417, 0.113417, 0.129433, 0.129433, 0.129433, 0.122205, 0.122205, 0.122205]"
Nc1[nH]nc(-c2c(F)ccc(F)c2F)c1Br,"[-0.70733, 0.360693, -0.17319, -0.431333, 0.146707, -0.170328, 0.269695, -0.146942, -0.219811, -0.163396, 0.161374, -0.136584, 0.157913, -0.117925, -0.212454, -0.065496, 0.37475, 0.37475, 0.373796, 0.162204, 0.162906]"
O=C([O-])C(c1ccsc1Br)C1CCCC1,"[-0.809811, 0.703659, -0.854097, -0.167638, 0.054173, -0.166126, -0.182508, 0.059627, -0.058696, -0.034032, 0.039453, -0.1615, -0.115122, -0.115122, -0.1615, 0.103704, 0.137669, 0.169301, 0.053609, 0.065957, 0.065957, 0.060282, 0.060282, 0.060282, 0.060282, 0.065957, 0.065957]"
CCc1noc(C)c1-c1nn2c(C(C)C)nnc2s1,"[-0.3111, -0.136175, 0.225468, -0.323119, -0.073911, 0.34693, -0.431278, -0.222073, 0.192322, -0.235964, 0.056094, 0.24977, 0.075232, -0.357866, -0.357866, -0.362338, -0.382136, 0.190027, 0.064572, 0.10799, 0.10799, 0.10799, 0.110858, 0.110858, 0.161057, 0.161057, 0.161057, 0.079663, 0.114149, 0.114149, 0.114149, 0.114149, 0.114149, 0.114149]"
CC(C)(C)OC(=O)NC1(CC(=O)[O-])CCC2CC1C2(C)C,"[-0.431895, 0.459781, -0.431895, -0.431895, -0.417109, 0.752555, -0.639158, -0.534001, 0.303712, -0.375954, 0.742444, -0.780705, -0.854358, -0.198088, -0.16796, -0.037451, -0.16796, -0.110898, 0.18532, -0.378262, -0.378262, 0.122806, 0.122806, 0.122806, 0.122806, 0.122806, 0.122806, 0.122806, 0.122806, 0.122806, 0.299515, 0.121172, 0.121172, 0.084562, 0.084562, 0.076828, 0.076828, 0.058753, 0.076828, 0.076828, 0.071941, 0.106299, 0.106299, 0.106299, 0.106299, 0.106299, 0.106299]"
Cc1cc(C)c(CNC(=O)C(NC(=O)C2CCCC2)C(C)O)c(C)c1,"[-0.374109, 0.170144, -0.250119, 0.125108, -0.37198, -0.072678, 0.008974, -0.385004, 0.52801, -0.608993, -0.060035, -0.41826, 0.576135, -0.698935, -0.099236, -0.133619, -0.114328, -0.114328, -0.133619, 0.276061, -0.421536, -0.641929, 0.125108, -0.37198, -0.250119, 0.117977, 0.117977, 0.117977, 0.112202, 0.119239, 0.119239, 0.119239, 0.078866, 0.078866, 0.340513, 0.117504, 0.328295, 0.101049, 0.074728, 0.074728, 0.066576, 0.066576, 0.066576, 0.066576, 0.074728, 0.074728, 0.048136, 0.123372, 0.123372, 0.123372, 0.388934, 0.119239, 0.119239, 0.119239, 0.112202]"
P([O-])([O-])(=O)c1cc(C(P([O-])([O-])=O)(F)F)ccc1,"[1.325488, -1.005093, -0.989609, -0.989233, -0.13126, -0.097236, -0.001736, 0.250376, 1.24259, -0.985334, -0.97621, -0.983962, -0.247937, -0.249449, -0.123644, -0.17129, -0.110733, 0.084548, 0.092642, 0.009834, 0.05725]"
Cn1c(Br)ccc1C(=O)Cc1ccco1,"[-0.244828, 0.049819, 0.118017, -0.069959, -0.24199, -0.174904, -0.046909, 0.486772, -0.566861, -0.339503, 0.245238, -0.272813, -0.203646, 0.002959, -0.18634, 0.132884, 0.132884, 0.132884, 0.15822, 0.151933, 0.151734, 0.151734, 0.156269, 0.148301, 0.128103]"
O=c1c2ccccc2sn1CCn1c[nH+]c2ccccc12,"[-0.615438, 0.47305, -0.107675, -0.067092, -0.106184, -0.05212, -0.130764, 0.031808, 0.087781, -0.194787, -0.042382, -0.063689, -0.029024, 0.191155, -0.250655, 0.144053, -0.164544, -0.080716, -0.075707, -0.164033, 0.076481, 0.123697, 0.116501, 0.119943, 0.136668, 0.131926, 0.115551, 0.126343, 0.142747, 0.190856, 0.417005, 0.149706, 0.114979, 0.121595, 0.132963]"
Cc1cccc2c(N3CCCC3c3nncn3CC(C)C)ncnc12,"[-0.370732, 0.097092, -0.13772, -0.076814, -0.131452, -0.089048, 0.357211, -0.161479, -0.01407, -0.130084, -0.165136, 0.056123, 0.20521, -0.331002, -0.392092, 0.097206, -0.007596, -0.07451, 0.112031, -0.371229, -0.371229, -0.523324, 0.273856, -0.501122, 0.194249, 0.11996, 0.11996, 0.11996, 0.116399, 0.112506, 0.115573, 0.069731, 0.069731, 0.08936, 0.08936, 0.10002, 0.10002, 0.076354, 0.167199, 0.1021, 0.1021, 0.058133, 0.106642, 0.106642, 0.106642, 0.106642, 0.106642, 0.106642, 0.087342]"
Cc1c(C(C)[NH3+])c2cccc(Br)c2n1C,"[-0.398288, 0.174971, -0.207315, 0.241003, -0.398026, -0.463825, -0.011365, -0.154934, -0.101565, -0.170112, 0.032973, -0.121295, 0.050492, -0.004338, -0.223022, 0.139481, 0.139481, 0.139481, 0.084697, 0.126896, 0.126896, 0.126896, 0.38782, 0.38782, 0.38782, 0.123187, 0.109329, 0.123666, 0.11706, 0.11706, 0.11706]"
s1nc(OCC(O)C[NH2+]C(C)(C)C)c(N2CCOCC2)n1,"[0.279135, -0.462185, 0.334097, -0.211064, -0.008719, 0.20168, -0.602938, -0.072351, -0.269736, 0.39157, -0.426884, -0.429308, -0.427039, 0.238377, -0.12889, -0.077146, 0.048022, -0.359276, 0.050004, -0.061605, -0.522232, 0.117536, 0.100216, 0.070289, 0.377958, 0.132662, 0.127087, 0.362602, 0.345292, 0.138322, 0.136507, 0.127537, 0.134953, 0.130028, 0.140449, 0.132443, 0.134829, 0.133147, 0.082274, 0.109678, 0.062754, 0.085728, 0.088744, 0.064431, 0.099055, 0.081967]"
C[NH2+]C(Cc1ncnc2ccsc12)C(C)(C)C,"[-0.203101, -0.160031, 0.085178, -0.273065, 0.302665, -0.428778, 0.264246, -0.465474, 0.263497, -0.194045, -0.117117, 0.090129, -0.153076, 0.2127, -0.374421, -0.403219, -0.402315, 0.141595, 0.134984, 0.137738, 0.329405, 0.357045, 0.06721, 0.160198, 0.120473, 0.095418, 0.155231, 0.186475, 0.11573, 0.123465, 0.099323, 0.118167, 0.127646, 0.126134, 0.122888, 0.118867, 0.118238]"
Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,"[-0.425221, 0.340886, -0.163232, 0.024884, -0.222211, -0.232916, 0.605048, -0.593706, -0.390712, 0.343525, -0.314139, -0.172388, -0.08632, 0.769414, -0.241711, -0.241711, -0.241711, 0.102401, 0.150264, 0.150264, 0.150264, 0.143017, 0.177038, 0.368974]"
Cc1cc(C#N)c(NCc2cccnc2Cl)s1,"[-0.358664, 0.080142, -0.220806, -0.152737, 0.368866, -0.616616, 0.180175, -0.319503, -0.009927, -0.003099, -0.064091, -0.141369, 0.113879, -0.428657, 0.255075, -0.125614, -0.007053, 0.129602, 0.129602, 0.129602, 0.15337, 0.33696, 0.093638, 0.093638, 0.140955, 0.133095, 0.109536]"
[O-]C(=O)C([NH+]1C(O)C(O)=C(C(=O)C)C1c1ccccc1)C,"[-0.751953, 0.672366, -0.795099, 0.023433, -0.120849, 0.249134, -0.552554, 0.290666, -0.440977, -0.286928, 0.561731, -0.573198, -0.468361, 0.078856, 0.028411, -0.139298, -0.084172, -0.095243, -0.087864, -0.13978, -0.368836, 0.12306, 0.318621, 0.120895, 0.451064, 0.434927, 0.147159, 0.168544, 0.145488, 0.123887, 0.121274, 0.110615, 0.110858, 0.111551, 0.125775, 0.132841, 0.131149, 0.122808]"
Cn1nc(C(F)(F)F)c(C([NH3+])C(=O)[O-])c1Cl,"[-0.265409, 0.214675, -0.327937, -0.072862, 0.767594, -0.24669, -0.24669, -0.24669, -0.12038, 0.052732, -0.437827, 0.66322, -0.773936, -0.779349, 0.088232, -0.006514, 0.145186, 0.145186, 0.145186, 0.137528, 0.38825, 0.38825, 0.38825]"
C[NH+]1CCC[NH+](Cc2ccccc2C2=[NH+]C(=O)CC(C(F)F)=N2)CC1,"[-0.245735, 0.041231, -0.06035, -0.164654, -0.067653, 0.008558, -0.107765, 0.068779, -0.131464, -0.048109, -0.078499, -0.091079, -0.094324, 0.501445, -0.362685, 0.665534, -0.481992, -0.436391, 0.352698, 0.352613, -0.203462, -0.203462, -0.415929, -0.081186, -0.07954, 0.147948, 0.147948, 0.147948, 0.330309, 0.129873, 0.129873, 0.115829, 0.115829, 0.133822, 0.133822, 0.331959, 0.144785, 0.144785, 0.146419, 0.128834, 0.130475, 0.150304, 0.411193, 0.269778, 0.269778, 0.127014, 0.138094, 0.138094, 0.149354, 0.149354]"
c1csc(-c2nnn(Cc3nc4ccccc4s3)n2)c1,"[-0.112078, -0.16775, 0.089865, -0.072987, 0.28854, -0.311761, -0.138757, 0.282657, -0.149469, 0.211733, -0.434025, 0.183651, -0.156014, -0.096262, -0.092696, -0.126323, -0.010874, 0.005446, -0.367139, -0.117382, 0.135461, 0.17328, 0.173505, 0.173505, 0.131738, 0.115639, 0.118213, 0.131081, 0.139202]"
CC(C)n1cc(S(=O)(=O)N2CCC(=O)Nc3ccncc32)cn1,"[-0.385889, 0.185353, -0.385889, 0.162296, -0.038568, -0.255959, 1.169804, -0.601572, -0.601572, -0.327382, 0.014559, -0.311312, 0.629297, -0.691799, -0.385804, 0.21395, -0.238763, 0.110124, -0.437387, 0.054375, 0.048983, 0.019265, -0.334817, 0.121389, 0.121389, 0.121389, 0.081965, 0.121389, 0.121389, 0.121389, 0.180222, 0.106285, 0.106285, 0.146795, 0.146795, 0.365802, 0.165752, 0.098668, 0.105461, 0.156341]"
Cc1ccc(C2(C)CC3(CC[NH2+]2)OCCO3)c(C)c1,"[-0.375625, 0.168799, -0.167207, -0.139302, -0.070623, 0.296433, -0.430462, -0.364322, 0.476516, -0.282056, 0.017211, -0.276241, -0.363975, 0.039538, 0.044956, -0.386411, 0.140284, -0.374461, -0.228689, 0.12005, 0.12005, 0.12005, 0.11454, 0.117223, 0.135716, 0.135716, 0.135716, 0.136225, 0.136225, 0.127887, 0.127887, 0.114859, 0.114859, 0.365687, 0.365687, 0.076933, 0.076933, 0.076933, 0.076933, 0.121451, 0.121451, 0.121451, 0.115175]"
CCc1nc2c(-c3ccc(C)cc3)noc2c(=O)[nH]1,"[-0.310101, -0.183905, 0.433087, -0.417585, 0.117581, 0.118798, 0.027828, -0.107314, -0.161961, 0.177186, -0.377952, -0.161961, -0.107314, -0.262156, -0.025458, -0.017891, 0.540598, -0.651627, -0.40665, 0.106112, 0.106112, 0.106112, 0.120445, 0.120445, 0.104658, 0.119556, 0.121899, 0.121899, 0.121899, 0.119556, 0.104658, 0.403445]"
COc1cccc2sc([C@@](C)(O)C(N)=[NH2+])nc12,"[-0.132233, -0.225558, 0.214052, -0.243596, -0.047879, -0.169479, 0.009954, 0.029167, 0.10549, 0.250661, -0.435922, -0.560029, 0.497653, -0.619181, -0.590978, -0.357301, 0.063692, 0.109267, 0.117639, 0.108901, 0.13352, 0.118885, 0.131106, 0.149983, 0.147906, 0.152545, 0.426988, 0.382672, 0.417274, 0.401402, 0.413401]"
N#Cc1c(OC2CC2)ccnc1I,"[-0.484104, 0.335639, -0.14422, 0.320177, -0.215914, 0.156635, -0.264777, -0.264777, -0.275027, 0.173345, -0.405792, 0.208686, -0.056856, 0.09473, 0.13295, 0.13295, 0.13295, 0.13295, 0.170017, 0.120439]"
O(N(c1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C)cnc12)C)C,"[-0.219837, 0.035088, 0.283348, -0.492791, 0.283956, -0.493928, 0.285601, -0.126235, 0.205565, -0.349461, 0.120437, 0.051496, -0.619772, 0.109844, -0.608464, 0.271722, -0.632182, -0.425919, 0.166693, -0.434592, -0.006929, -0.260569, -0.158532, 0.097536, 0.079944, 0.063586, 0.075471, 0.075471, 0.435359, 0.086546, 0.455729, 0.435341, 0.133106, 0.133106, 0.133106, 0.13148, 0.120086, 0.120086, 0.120086, 0.106474, 0.106474, 0.106474]"
COc1ccc2c(c1)CC1(CC2)[NH2+]CCc2[nH]cnc21,"[-0.129025, -0.258647, 0.261581, -0.247439, -0.123403, 0.013886, 0.085693, -0.288075, -0.239586, 0.239444, -0.211002, -0.14026, -0.268978, 0.015834, -0.202134, 0.117892, -0.2702, 0.135081, -0.503329, 0.011728, 0.105399, 0.105399, 0.105399, 0.125783, 0.112878, 0.135027, 0.11917, 0.11917, 0.103846, 0.103846, 0.086207, 0.086207, 0.367966, 0.367966, 0.110269, 0.110269, 0.117248, 0.117248, 0.376382, 0.125256]"
CCC(=O)NC1(C(F)(F)F)C(=O)N=C(C)C1C#N,"[-0.307491, -0.224494, 0.618819, -0.605039, -0.455272, -0.027929, 0.708519, -0.230086, -0.230086, -0.230086, 0.556819, -0.46895, -0.503836, 0.460957, -0.44991, -0.17669, 0.336281, -0.460497, 0.105665, 0.105665, 0.105665, 0.126225, 0.126225, 0.360422, 0.178188, 0.178188, 0.178188, 0.224543]"
Cn1c(=O)c2c(Cl)c3nn[nH]c3nc2n(C)c1=O,"[-0.207331, -0.170745, 0.537508, -0.575999, -0.245662, 0.174838, -0.013788, -0.011642, -0.280023, -0.063662, -0.183358, 0.326098, -0.462696, 0.362815, -0.129079, -0.210324, 0.601003, -0.616481, 0.129023, 0.129023, 0.129023, 0.398831, 0.127543, 0.127543, 0.127543]"
CCC(C)(C)NC(=O)C(Sc1nncn1C(C)C)C(C)C,"[-0.324205, -0.156239, 0.353841, -0.423139, -0.423139, -0.446289, 0.582088, -0.691658, -0.146248, -0.057552, 0.186001, -0.328136, -0.35831, 0.115533, -0.048787, 0.20928, -0.393908, -0.393908, 0.118118, -0.363049, -0.363049, 0.106167, 0.106167, 0.106167, 0.087206, 0.087206, 0.120753, 0.120753, 0.120753, 0.120753, 0.120753, 0.120753, 0.333928, 0.098843, 0.166804, 0.058931, 0.127001, 0.127001, 0.127001, 0.127001, 0.127001, 0.127001, 0.061749, 0.108842, 0.108842, 0.108842, 0.108842, 0.108842, 0.108842]"
COc1ccc2nc(C)cc(SCC(O)C(=O)[O-])c2c1,"[-0.132336, -0.24023, 0.267458, -0.198571, -0.140109, 0.19839, -0.535822, 0.354218, -0.40896, -0.25703, 0.069063, -0.071647, -0.21547, 0.147621, -0.626272, 0.679777, -0.82964, -0.790081, 0.003815, -0.268509, 0.104218, 0.113424, 0.103742, 0.137357, 0.121969, 0.134789, 0.123402, 0.134603, 0.142186, 0.117424, 0.123263, 0.06272, 0.445808, 0.12943]"
CCC(=O)c1c(N2CCOCC2)nc(C)c2c1CCCC2,"[-0.309414, -0.219792, 0.512501, -0.537754, -0.255598, 0.311732, -0.19814, -0.064447, 0.053046, -0.362934, 0.053046, -0.064447, -0.49331, 0.283027, -0.399872, -0.064763, 0.105332, -0.169022, -0.116861, -0.125687, -0.144321, 0.105466, 0.105466, 0.105466, 0.123803, 0.123803, 0.081379, 0.081379, 0.072169, 0.072169, 0.072169, 0.072169, 0.081379, 0.081379, 0.127847, 0.127847, 0.127847, 0.092462, 0.092462, 0.07487, 0.07487, 0.073731, 0.073731, 0.081906, 0.081906]"
COc1cc(C)cc(C)c1NS(=O)(=O)CC[NH3+],"[-0.129928, -0.21284, 0.193263, -0.312276, 0.197774, -0.37079, -0.269473, 0.113612, -0.364175, 0.035628, -0.53872, 1.261895, -0.661509, -0.661509, -0.380927, 0.079084, -0.442904, 0.106507, 0.106507, 0.106507, 0.128814, 0.120558, 0.120558, 0.120558, 0.116442, 0.119653, 0.119653, 0.119653, 0.369893, 0.188509, 0.188509, 0.107451, 0.107451, 0.405523, 0.405523, 0.405523]"
Cc1nc(C(=O)N2CCCS2(=O)=O)nn1-c1ccccc1Cl,"[-0.438475, 0.3831, -0.528239, 0.210632, 0.540641, -0.592295, -0.317123, -0.019556, -0.11166, -0.337688, 1.255976, -0.621263, -0.621263, -0.376408, 0.065205, 0.066562, -0.135687, -0.085533, -0.063742, -0.151421, 0.083729, -0.088675, 0.16091, 0.16091, 0.16091, 0.103829, 0.103829, 0.114877, 0.114877, 0.204782, 0.204782, 0.152471, 0.123675, 0.127647, 0.149685]"
CCC(C)[NH2+]C(CC(C)C)(C(N)=O)c1ccccc1,"[-0.32118, -0.141292, 0.193805, -0.396755, -0.281686, 0.095448, -0.250756, 0.123538, -0.372109, -0.372109, 0.575008, -0.650935, -0.646556, 0.009142, -0.123089, -0.08381, -0.088076, -0.08381, -0.123089, 0.104886, 0.104886, 0.104886, 0.088386, 0.088386, 0.068821, 0.130694, 0.130694, 0.130694, 0.337647, 0.337647, 0.115492, 0.115492, 0.047173, 0.113311, 0.113311, 0.113311, 0.113311, 0.113311, 0.113311, 0.393917, 0.393917, 0.113918, 0.112721, 0.111554, 0.112721, 0.113918]"
s1c(C2N(c3cc(OC)c(OC)c(OC)c3)C(=O)C2)ccc1,"[0.061989, -0.027911, 0.119324, -0.211591, 0.24004, -0.337834, 0.195411, -0.246629, -0.130353, 0.003293, -0.224523, -0.139148, 0.200951, -0.215438, -0.129375, -0.329704, 0.565174, -0.598905, -0.34131, -0.17114, -0.117785, -0.196015, 0.101743, 0.140505, 0.094395, 0.107053, 0.100886, 0.113567, 0.098557, 0.098136, 0.102227, 0.104444, 0.100909, 0.13533, 0.150178, 0.154091, 0.136352, 0.130291, 0.162812]"
CC(NC(=O)OCc1ccccc1)n1nnc2ccccc12,"[-0.406231, 0.296391, -0.523477, 0.734419, -0.66236, -0.300431, 0.034642, 0.069956, -0.155008, -0.095725, -0.115787, -0.095725, -0.155008, 0.024642, -0.125057, -0.354547, 0.12297, -0.141671, -0.099155, -0.082875, -0.159356, 0.081924, 0.135711, 0.135711, 0.135711, 0.096882, 0.381287, 0.088689, 0.088689, 0.11316, 0.10743, 0.10736, 0.10743, 0.11316, 0.13427, 0.112145, 0.118125, 0.131707]"
s1c2c(F)c(CNC(=O)c3occc3)ccc2cc1C(=O)NO,"[0.061676, -0.112597, 0.202776, -0.13385, -0.044525, 0.000749, -0.381815, 0.528455, -0.714087, 0.050764, -0.139216, 0.053548, -0.187872, -0.174736, -0.118852, -0.144297, 0.084165, -0.163193, -0.109187, 0.555903, -0.655724, -0.220979, -0.459634, 0.101397, 0.101397, 0.358109, 0.137549, 0.155552, 0.163738, 0.120186, 0.127761, 0.171368, 0.353883, 0.431586]"
[NH3+]Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F,"[-0.428072, 0.004505, 0.077097, -0.252302, -0.155727, 0.086181, 0.217916, -0.428371, 0.061612, -0.209746, 0.11209, 0.047039, -0.088667, -0.084096, -0.214293, 0.21922, -0.123282, 0.064483, -0.099657, 0.166364, -0.112561, 0.402906, 0.402906, 0.402906, 0.134929, 0.134929, 0.139153, 0.197064, 0.148781, 0.176692]"
c1ccc(C[NH+]2CC[NH2+]CC2c2cscn2)cc1,"[-0.096586, -0.088355, -0.146815, 0.065256, -0.100155, -0.035128, -0.081727, -0.035194, -0.173335, -0.071987, 0.027806, 0.154455, -0.256714, 0.143411, 0.016116, -0.390107, -0.143889, -0.089965, 0.110909, 0.110537, 0.12686, 0.147452, 0.124543, 0.304779, 0.159387, 0.130657, 0.144439, 0.139557, 0.363502, 0.376754, 0.154262, 0.143883, 0.151287, 0.209841, 0.171625, 0.123852, 0.108786]"
CSc1cc(OC2CC2)c(OC(C)(C)C)cn1,"[-0.34155, -0.104119, 0.215823, -0.298433, 0.216782, -0.24729, 0.163002, -0.26962, -0.26962, 0.113923, -0.302932, 0.436519, -0.431752, -0.431752, -0.431752, -0.0069, -0.416567, 0.141684, 0.141684, 0.141684, 0.161389, 0.072429, 0.125827, 0.125827, 0.125827, 0.125827, 0.126013, 0.126013, 0.126013, 0.126013, 0.126013, 0.126013, 0.126013, 0.126013, 0.126013, 0.10994]"
Cc1nocc1-c1nc2c(s1)CCC(CO)C2,"[-0.389479, 0.274476, -0.358953, -0.025362, 0.060581, -0.147189, 0.188228, -0.463415, 0.177892, -0.039156, 0.011996, -0.141283, -0.146274, 0.000108, 0.096726, -0.64531, -0.214018, 0.145651, 0.145651, 0.145651, 0.16233, 0.095909, 0.095909, 0.079304, 0.079304, 0.064919, 0.050164, 0.050164, 0.444979, 0.100248, 0.100248]"
O=C1N([C@@H]2O[C@@H](CO)[C@H](O)C2)[CH]/C(=C2\[N]C2)C(=O)N1,"[-0.623211, 0.673541, -0.168488, 0.305024, -0.351389, 0.105105, 0.079847, -0.634843, 0.237422, -0.638436, -0.291992, 0.137765, -0.226256, 0.299308, -0.470296, -0.187104, 0.593757, -0.627004, -0.464711, 0.068502, 0.066495, 0.061604, 0.061604, 0.440003, 0.062858, 0.446682, 0.126053, 0.126053, 0.160742, 0.110894, 0.110894, 0.409578]"
COc1ccccc1C(C)(C)c1nc(CC(=O)[O-])cs1,"[-0.139153, -0.1802, 0.217744, -0.245382, -0.078517, -0.140069, -0.128698, -0.068327, 0.167111, -0.36841, -0.382733, 0.17195, -0.464251, 0.253942, -0.335913, 0.754228, -0.834291, -0.844982, -0.282035, 0.044951, 0.10336, 0.10336, 0.10336, 0.125807, 0.110089, 0.10547, 0.106705, 0.114314, 0.114314, 0.114314, 0.114314, 0.114314, 0.114314, 0.126888, 0.126888, 0.185223]"
Cc1cc(C)c(-c2nc(CC[NH3+])cs2)c(Cl)n1,"[-0.412737, 0.368353, -0.269359, 0.219253, -0.389122, -0.144421, 0.173429, -0.43449, 0.237795, -0.216341, 0.072752, -0.450969, -0.285389, 0.083094, 0.288452, -0.120374, -0.487071, 0.137452, 0.137452, 0.137452, 0.145879, 0.136264, 0.136264, 0.136264, 0.114762, 0.114762, 0.085357, 0.085357, 0.401028, 0.401028, 0.401028, 0.1968]"
CCCCc1nc(CO)c(I)[nH]1,"[-0.329848, -0.073214, -0.113836, -0.224904, 0.379519, -0.603267, 0.091032, 0.101981, -0.640975, 0.02509, -0.04587, -0.304327, 0.098014, 0.098014, 0.098014, 0.065086, 0.065086, 0.075273, 0.075273, 0.109487, 0.109487, 0.062829, 0.062829, 0.438041, 0.381185]"
Cc1nn(C)c(Cl)c1C[NH+]1CCOC(C(C)C)C1,"[-0.388414, 0.231096, -0.457572, 0.190989, -0.252279, 0.093986, -0.033574, -0.181347, -0.0586, 0.002423, -0.078322, 0.033455, -0.340467, 0.148596, 0.062421, -0.362001, -0.362001, -0.126507, 0.138551, 0.138551, 0.138551, 0.134825, 0.134825, 0.134825, 0.142899, 0.142899, 0.302857, 0.125088, 0.125088, 0.090501, 0.090501, 0.054235, 0.06025, 0.106552, 0.106552, 0.106552, 0.106552, 0.106552, 0.106552, 0.142179, 0.142179]"
CC1(CCS(=O)(=O)c2ccccc2)OCCO1,"[-0.477976, 0.512971, -0.238892, -0.303124, 1.139645, -0.673664, -0.673664, -0.12178, -0.079281, -0.086336, -0.061361, -0.086336, -0.079281, -0.378468, 0.044221, 0.044221, -0.378468, 0.14219, 0.14219, 0.14219, 0.112301, 0.112301, 0.158988, 0.158988, 0.127408, 0.125513, 0.122055, 0.125513, 0.127408, 0.075132, 0.075132, 0.075132, 0.075132]"
[O-][N+](=O)c1nccn1[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1,"[-0.404298, 0.554199, -0.435192, 0.20946, -0.45171, 0.018782, -0.019348, -0.051619, 0.277862, -0.30902, 0.109004, -0.001129, -0.286872, 0.727657, -0.637445, -0.515673, 0.134713, -0.306919, 0.727902, -0.622344, -0.505217, -0.117934, -0.175339, 0.152034, 0.170827, 0.097828, 0.094, 0.094044, 0.094044, 0.170411, 0.170411, 0.170411, 0.080807, 0.166676, 0.166676, 0.166676, 0.1386, 0.147035]"
O=S(=O)(CCC1CCCC[NH2+]1)Nc1ccncc1,"[-0.628355, 1.26001, -0.628355, -0.335626, -0.171187, 0.168326, -0.191893, -0.121898, -0.161291, 0.004944, -0.227507, -0.530767, 0.323303, -0.26366, 0.12311, -0.490023, 0.12311, -0.26366, 0.179411, 0.179411, 0.108445, 0.108445, 0.098043, 0.099518, 0.099518, 0.075035, 0.075035, 0.09125, 0.09125, 0.100323, 0.100323, 0.36761, 0.36761, 0.386459, 0.14763, 0.094237, 0.094237, 0.14763]"
BrCc1n(-c2ccccc2)c(=O)c(Cl)nc1Cl,"[-0.136652, -0.163251, 0.13218, -0.080506, 0.150896, -0.158498, -0.074874, -0.088263, -0.077224, -0.157779, 0.434193, -0.609105, 0.181891, -0.061449, -0.333393, 0.164665, -0.080183, 0.170731, 0.153117, 0.132934, 0.120646, 0.116586, 0.121024, 0.142314]"
[NH3+]C1CCOCC1Cc1cccc(Br)c1,"[-0.474052, 0.167191, -0.24229, 0.071153, -0.348241, 0.032893, -0.074951, -0.212714, 0.131929, -0.160028, -0.0651, -0.162569, 0.124685, -0.155197, -0.209259, 0.397756, 0.397756, 0.397756, 0.088132, 0.108552, 0.108552, 0.070002, 0.070002, 0.072545, 0.072545, 0.088316, 0.103918, 0.103918, 0.121376, 0.113377, 0.130961, 0.131084]"
O=C(Nc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,"[-0.584015, 0.593441, -0.446108, 0.537233, -0.652165, 0.156191, -0.178844, -0.118383, -0.115644, -0.190679, 0.15043, -0.373013, -0.248122, 0.003506, -0.214498, 0.118352, -0.29324, 0.546993, -0.720793, 0.383628, 0.123497, 0.104865, 0.105656, 0.133007, 0.368192, 0.14461, 0.13772, 0.144892, 0.383293]"
CS(=O)(=O)c1ccc(C2([NH3+])CC3CC3C2)cc1,"[-0.556302, 1.210876, -0.691217, -0.691217, -0.128691, -0.067651, -0.128527, 0.04256, 0.268556, -0.521829, -0.228187, -0.035576, -0.277188, -0.035576, -0.228187, -0.128527, -0.067651, 0.21269, 0.21269, 0.21269, 0.131309, 0.145966, 0.406492, 0.406492, 0.406492, 0.109437, 0.109437, 0.088191, 0.119054, 0.119054, 0.088191, 0.109437, 0.109437, 0.145966, 0.131309]"
C[NH+]1CCCC1c1cnc(Cl)cc1I,"[-0.248093, 0.040843, -0.037636, -0.142305, -0.18208, 0.092106, -0.044844, 0.098203, -0.413677, 0.327043, -0.111523, -0.226247, 0.072609, 0.002231, 0.134877, 0.134877, 0.134877, 0.337999, 0.115932, 0.115932, 0.089303, 0.089303, 0.096063, 0.096063, 0.12146, 0.132422, 0.174261]"
CC(C)C(NC(=O)CCC(=O)c1csc2ccccc12)C(N)=O,"[-0.369739, 0.092868, -0.369739, -0.00728, -0.427326, 0.610087, -0.674664, -0.24714, -0.24256, 0.500966, -0.529499, -0.112874, -0.154228, 0.070447, 0.004631, -0.136275, -0.095961, -0.101862, -0.134677, 0.040295, 0.617705, -0.682236, -0.709697, 0.110223, 0.110223, 0.110223, 0.062298, 0.110223, 0.110223, 0.110223, 0.09405, 0.32953, 0.122134, 0.122134, 0.122886, 0.122886, 0.186532, 0.1269, 0.113795, 0.110699, 0.110587, 0.386493, 0.386493]"
COc1ccc(C2=Nc3nnnn3C(c3sccc3C)C2)cc1,"[-0.130673, -0.227451, 0.28716, -0.227613, -0.072777, -0.045763, 0.35748, -0.490949, 0.421062, -0.406261, -0.125166, -0.156213, 0.006028, 0.131713, -0.127439, 0.047369, -0.182218, -0.181765, 0.118797, -0.358147, -0.287154, -0.072777, -0.227613, 0.109875, 0.109875, 0.109875, 0.14139, 0.118933, 0.124679, 0.165289, 0.137017, 0.12317, 0.12317, 0.12317, 0.151803, 0.151803, 0.118933, 0.14139]"
O=C1OC(C2[NH+](CCCCC3OC(=O)C(C)C3)CCC2)C=C1C,"[-0.600085, 0.580077, -0.3197, 0.129609, 0.051367, 0.004081, -0.061087, -0.151655, -0.117087, -0.204353, 0.219807, -0.326881, 0.635269, -0.643805, -0.05786, -0.342999, -0.228974, -0.038507, -0.136201, -0.171064, -0.163269, 0.020016, -0.350983, 0.120343, 0.126306, 0.315035, 0.118549, 0.115449, 0.08679, 0.095474, 0.075864, 0.078612, 0.098141, 0.092744, 0.061614, 0.114636, 0.114285, 0.114464, 0.125991, 0.110762, 0.104573, 0.12061, 0.117292, 0.090866, 0.100685, 0.101157, 0.086046, 0.186926, 0.132296, 0.13297, 0.135801]"
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Cl,"[-0.410459, 0.339133, -0.526022, 0.576426, -0.593245, 1.233298, -0.652259, -0.652259, -0.203191, -0.048261, -0.230938, 0.349143, -0.647517, -0.230938, -0.048261, -0.526022, 0.339133, -0.410459, -0.093462, -0.080602, 0.140974, 0.140974, 0.140974, 0.380794, 0.125009, 0.144342, 0.375713, 0.375713, 0.144342, 0.125009, 0.140974, 0.140974, 0.140974]"
NC(=O)C1CN(C(=O)C2Cc3ccccc3C(=O)O2)c2ccccc21,"[-0.694422, 0.648328, -0.715956, -0.155287, -0.022763, -0.159049, 0.493201, -0.625867, 0.092397, -0.249829, 0.130049, -0.153002, -0.047877, -0.109191, -0.068368, -0.135838, 0.625105, -0.627091, -0.320594, 0.137095, -0.192718, -0.080448, -0.112482, -0.131897, 0.012458, 0.393859, 0.393859, 0.128803, 0.094997, 0.094997, 0.117034, 0.129672, 0.129672, 0.132931, 0.119489, 0.12354, 0.122287, 0.136447, 0.114313, 0.111999, 0.120147]"
CCOc1cc(C2C(C(N)=O)=C(C)N=C(C)C2C(N)=O)ccc1O,"[-0.37208, 0.126792, -0.269846, 0.152703, -0.268445, 0.050123, -0.010997, -0.218954, 0.64377, -0.67585, -0.713831, 0.289894, -0.394459, -0.503627, 0.385527, -0.432676, -0.234103, 0.653716, -0.679394, -0.7039, -0.148684, -0.221493, 0.206494, -0.532632, 0.113352, 0.113352, 0.113352, 0.061329, 0.061329, 0.139531, 0.086163, 0.365557, 0.365557, 0.12759, 0.12759, 0.12759, 0.145573, 0.145573, 0.145573, 0.141207, 0.387188, 0.387188, 0.1086, 0.141472, 0.467282]"
COCc1nn2c(C#N)c(-c3c(C)cc(OC)cc3C)nc2s1,"[-0.134123, -0.269514, 0.001525, 0.170075, -0.265268, 0.119146, -0.053375, 0.309712, -0.481089, 0.196083, -0.143551, 0.170768, -0.37225, -0.317651, 0.28539, -0.245749, -0.129412, -0.309033, 0.166882, -0.373096, -0.48767, 0.216165, 0.085959, 0.094629, 0.096393, 0.11198, 0.1166, 0.108098, 0.127624, 0.125205, 0.116715, 0.132775, 0.104079, 0.104749, 0.113593, 0.138247, 0.122873, 0.127309, 0.119206]"
S(=O)(=O)(Nc1ccc([C@@H]2c3n(c(C)nc3)CCC2)cc1)C,"[1.337204, -0.673239, -0.673239, -0.557754, 0.256696, -0.206857, -0.135361, 0.055913, -0.045762, 0.081928, -0.075731, 0.350235, -0.424481, -0.614783, -0.115228, -0.013682, -0.145988, -0.152549, -0.135361, -0.206857, -0.570547, 0.376196, 0.124355, 0.113153, 0.077733, 0.142758, 0.142758, 0.142758, 0.126845, 0.086363, 0.086363, 0.09104, 0.09104, 0.084929, 0.084929, 0.113153, 0.124355, 0.218906, 0.218906, 0.218906]"
Fc1ncccc1C1Cc2c(n[nH]c2-c2[n-]nnn2)CC1,"[-0.170746, 0.399341, -0.503654, 0.127718, -0.165075, -0.06207, -0.07014, 0.015001, -0.167856, -0.06696, 0.152598, -0.433001, -0.11089, 0.047144, 0.272084, -0.401092, -0.245015, -0.256134, -0.376229, -0.172689, -0.146057, 0.098198, 0.130651, 0.135528, 0.072193, 0.084783, 0.090438, 0.354942, 0.096016, 0.099258, 0.085598, 0.086115]"
Cc1nnc(SCC(=O)N2C(C)CCCC2C)n1-c1ccccc1,"[-0.427374, 0.376382, -0.425653, -0.37921, 0.227019, -0.028414, -0.287004, 0.550282, -0.655082, -0.206107, 0.172576, -0.396503, -0.180981, -0.116652, -0.184886, 0.1796, -0.391296, -0.131582, 0.168064, -0.168179, -0.07373, -0.090259, -0.07572, -0.168251, 0.155707, 0.155707, 0.155707, 0.158058, 0.158058, 0.056868, 0.117427, 0.117427, 0.117427, 0.08578, 0.08578, 0.074811, 0.074811, 0.08578, 0.08578, 0.056868, 0.117427, 0.117427, 0.117427, 0.137522, 0.115696, 0.112249, 0.115696, 0.137522]"
Nc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)[O-],"[-0.680251, 0.354232, -0.381941, 0.247541, 0.149896, -0.158684, -0.054862, -0.100295, -0.07652, -0.200498, 0.772714, -0.264454, -0.253175, -0.264766, -0.316472, -0.088287, 0.689519, -0.819692, -0.771226, 0.340817, 0.37314, 0.125055, 0.125673, 0.122342, 0.130195]"
Nc1ncnc2c1ncn2C1OC(CO)CC1F,"[-0.621767, 0.45281, -0.584628, 0.287899, -0.543445, 0.283412, -0.037884, -0.479148, 0.158492, -0.140921, 0.229523, -0.344479, 0.18324, 0.059477, -0.622138, -0.270994, 0.192113, -0.218504, 0.38164, 0.38164, 0.086491, 0.141994, 0.089011, 0.048618, 0.063978, 0.063978, 0.443265, 0.120289, 0.120289, 0.075748]"
O=c1c2c(O)cc(OC(C#C)(C)C)cc2n(C)c2c1cccc2,"[-0.650401, 0.431849, -0.276359, 0.384236, -0.523831, -0.418597, 0.365331, -0.313533, 0.431879, -0.085631, -0.346859, -0.430013, -0.428682, -0.392093, 0.222675, -0.049465, -0.219798, 0.168719, -0.129474, -0.078391, -0.126356, -0.055103, -0.199324, 0.467521, 0.168042, 0.284242, 0.140517, 0.136639, 0.143387, 0.136441, 0.141151, 0.143289, 0.123107, 0.129956, 0.118893, 0.129616, 0.103395, 0.113834, 0.112422, 0.12677]"
CCOC(=O)C1N=C(c2ccccc2)OC1C(F)(F)F,"[-0.365532, 0.129919, -0.290473, 0.616322, -0.576786, -0.014047, -0.532142, 0.423226, -0.027895, -0.095036, -0.09607, -0.071408, -0.09607, -0.095036, -0.263576, -0.034178, 0.733565, -0.242983, -0.242983, -0.242983, 0.120652, 0.120652, 0.120652, 0.073598, 0.073598, 0.14918, 0.116073, 0.118537, 0.11516, 0.118537, 0.116073, 0.141457]"
O=c1ccc(-c2cccs2)c2n1CC1C[NH2+]CC2C1,"[-0.714592, 0.525791, -0.278945, -0.0258, -0.071831, 0.007436, -0.174142, -0.119292, -0.196257, 0.043523, 0.175864, -0.150508, -0.019516, -0.033748, -0.022158, -0.248724, -0.012276, -0.083082, -0.202621, 0.14678, 0.125178, 0.141961, 0.130525, 0.160307, 0.10309, 0.10309, 0.110485, 0.119295, 0.119295, 0.372266, 0.372266, 0.118654, 0.118654, 0.126973, 0.116029, 0.116029]"
O=C1CN2C(=N1)N(Cc1ccccc1Cl)c1ccccc12,"[-0.647215, 0.615822, -0.168753, -0.124963, 0.435893, -0.716156, -0.125406, -0.042592, 0.007691, -0.12879, -0.09488, -0.076147, -0.159362, 0.098058, -0.094801, 0.082541, -0.155243, -0.100914, -0.100914, -0.177164, 0.113315, 0.161256, 0.161256, 0.12239, 0.12239, 0.125165, 0.114155, 0.119192, 0.136899, 0.135981, 0.112659, 0.112659, 0.135981]"
c1ccc(C(c2ccccc2)c2noc(Cn3ccnc3)n2)cc1,"[-0.105987, -0.091012, -0.154618, 0.081263, -0.120909, 0.085041, -0.146131, -0.08679, -0.106697, -0.085871, -0.148758, 0.345865, -0.306318, -0.086179, 0.422013, -0.158833, 0.0486, -0.126825, -0.036639, -0.534417, 0.098733, -0.523067, -0.154475, -0.088081, 0.106707, 0.108925, 0.11607, 0.122211, 0.104125, 0.108843, 0.104953, 0.105499, 0.114829, 0.17603, 0.164788, 0.158422, 0.12906, 0.148531, 0.10379, 0.107309]"
Cc1cccc(C[NH+]2CCN(C(=O)C(C)C)CC3(CNC(=O)C3)C2)n1,"[-0.412135, 0.336228, -0.192585, -0.016981, -0.202637, 0.234262, -0.122799, 0.014048, -0.070489, -0.0678, -0.160537, 0.505442, -0.659941, -0.005394, -0.345676, -0.345676, -0.090789, 0.123937, -0.020502, -0.401476, 0.621231, -0.737259, -0.353522, -0.110733, -0.480745, 0.13269, 0.13269, 0.13269, 0.133236, 0.119265, 0.152935, 0.146744, 0.146744, 0.279685, 0.115356, 0.115356, 0.127316, 0.127316, 0.08399, 0.112656, 0.112656, 0.112656, 0.112656, 0.112656, 0.112656, 0.094424, 0.094424, 0.08951, 0.08951, 0.386755, 0.151776, 0.151776, 0.141203, 0.141203]"
COC(=O)C1N=c2ccccc2=C1CC(C#N)C#N,"[-0.128627, -0.256873, 0.624622, -0.565175, -0.054096, -0.538925, 0.277301, -0.185461, -0.03736, -0.098538, -0.113374, -0.047915, 0.085633, -0.197126, -0.033876, 0.334539, -0.461042, 0.334539, -0.461042, 0.117358, 0.117358, 0.117358, 0.17581, 0.130761, 0.122852, 0.121031, 0.121912, 0.147359, 0.147359, 0.203642]"
[O-]C(=O)c1cc2c(cc1)N[C@H](c1c(C)cc(C)cc1)[C@@H]1[C@H]2C=CC1,"[-0.842999, 0.694212, -0.843695, -0.123457, -0.135761, -0.03386, 0.206843, -0.218449, -0.095866, -0.438521, 0.10927, -0.028412, 0.121442, -0.379456, -0.234862, 0.163165, -0.373391, -0.183701, -0.128009, -0.043215, -0.005843, -0.16559, -0.122099, -0.149245, 0.10693, 0.12443, 0.104543, 0.311615, 0.041377, 0.123143, 0.115467, 0.122325, 0.111381, 0.11705, 0.116582, 0.116545, 0.111222, 0.099176, 0.064629, 0.074982, 0.112981, 0.110792, 0.087693, 0.078637]"
O=C(c1cnn(-c2ccc(Cl)cc2)c1)n1ccnc1,"[-0.565867, 0.548451, -0.178474, 0.020907, -0.333025, 0.1665, 0.132105, -0.145222, -0.140914, 0.14729, -0.142689, -0.140914, -0.145222, -0.035309, -0.07695, -0.097383, -0.017396, -0.477926, 0.139286, 0.157278, 0.138529, 0.145397, 0.145397, 0.138529, 0.178518, 0.157388, 0.134168, 0.14755]"
C[NH+]1CCC(CC(=O)[O-])(C(=O)[O-])C1C(F)(F)F,"[-0.270455, 0.078755, -0.040999, -0.190476, 0.036336, -0.351731, 0.747573, -0.780131, -0.866404, 0.672454, -0.789965, -0.799947, -0.148633, 0.751222, -0.238984, -0.238984, -0.238984, 0.152388, 0.152388, 0.152388, 0.343847, 0.122178, 0.122178, 0.10684, 0.10684, 0.11734, 0.11734, 0.175628]"
O=C1NC(=O)c2c1c1c([nH]c3c1cc(O)cc3)cc2C1C[NH2+]CC1,"[-0.563163, 0.590366, -0.504824, 0.586581, -0.576703, -0.188974, -0.093389, -0.030064, 0.216453, -0.331312, 0.156573, -0.018839, -0.255848, 0.310101, -0.577865, -0.227704, -0.168915, -0.251051, 0.108195, -0.022504, -0.033497, -0.190365, 0.006047, -0.17505, 0.400238, 0.373157, 0.126868, 0.462414, 0.144199, 0.136217, 0.154908, 0.079204, 0.109425, 0.114137, 0.361797, 0.381583, 0.099737, 0.100343, 0.101396, 0.090126]"
CCc1ncc(C(=O)NC(C)C2=CCCCC2)cn1,"[-0.307866, -0.184893, 0.443436, -0.455874, 0.145058, -0.130562, 0.562106, -0.677216, -0.433289, 0.187515, -0.387373, 0.019814, -0.176058, -0.111877, -0.124638, -0.113007, -0.165822, 0.145058, -0.455874, 0.108637, 0.108637, 0.108637, 0.102142, 0.102142, 0.11934, 0.351638, 0.059292, 0.119486, 0.119486, 0.119486, 0.101627, 0.073649, 0.073649, 0.06788, 0.06788, 0.067699, 0.067699, 0.081509, 0.081509, 0.11934]"
Cc1cccc(C(Cn2ccnc2-c2ccco2)[NH+](C)C)c1,"[-0.379286, 0.167783, -0.160732, -0.077687, -0.150605, 0.034662, 0.040692, -0.106682, 0.023907, -0.116497, -0.02517, -0.544715, 0.208284, 0.115047, -0.202331, -0.188392, 0.029409, -0.148457, 0.056029, -0.253195, -0.253195, -0.199548, 0.120976, 0.120976, 0.120976, 0.113891, 0.105965, 0.094056, 0.110196, 0.114746, 0.114746, 0.163208, 0.127557, 0.157061, 0.153483, 0.142894, 0.338546, 0.150732, 0.150732, 0.150732, 0.150732, 0.150732, 0.150732, 0.12701]"
CCc1cccc2c1NC(=O)C2(O)[NH+]1CCCC(C)C1,"[-0.325228, -0.105737, 0.023975, -0.123711, -0.120844, -0.094776, -0.142448, 0.146482, -0.382064, 0.490618, -0.562808, 0.287304, -0.558227, -0.079823, -0.03205, -0.149584, -0.169078, 0.057942, -0.36077, -0.0668, 0.106688, 0.106688, 0.106688, 0.088574, 0.088574, 0.11502, 0.113958, 0.13247, 0.380958, 0.47881, 0.337193, 0.114035, 0.114035, 0.099016, 0.099016, 0.084778, 0.084778, 0.069037, 0.112045, 0.112045, 0.112045, 0.10559, 0.10559]"
Nc1c2ccsc2nc(=O)n1NC(=O)c1ccc(Cl)cc1,"[-0.583829, 0.418176, -0.183445, -0.131657, -0.191127, 0.058363, 0.231456, -0.645875, 0.638124, -0.692148, -0.077374, -0.334135, 0.536863, -0.600524, -0.071379, -0.069866, -0.15667, 0.17289, -0.13311, -0.15667, -0.069866, 0.393031, 0.393031, 0.159466, 0.172277, 0.367388, 0.133365, 0.14494, 0.14494, 0.133365]"
Cc1nc2ccc(N3CCCCC3)cc2c(N)c1C,"[-0.399268, 0.287405, -0.605061, 0.191924, -0.156407, -0.177441, 0.178903, -0.204055, -0.03569, -0.146894, -0.111169, -0.149485, -0.016551, -0.261523, -0.059554, 0.235109, -0.652799, -0.089145, -0.343028, 0.119958, 0.127011, 0.128052, 0.112794, 0.118604, 0.071754, 0.079096, 0.076646, 0.069307, 0.070358, 0.066333, 0.072798, 0.085106, 0.053762, 0.074335, 0.125578, 0.360256, 0.352929, 0.120729, 0.115969, 0.113353]"
CC1CCCN(c2nccc(Br)n2)C1,"[-0.358569, 0.058478, -0.160718, -0.141838, -0.012737, -0.145641, 0.502854, -0.516822, 0.194783, -0.304747, 0.325729, -0.133738, -0.515764, -0.046799, 0.106799, 0.106799, 0.106799, 0.057566, 0.075274, 0.075274, 0.084388, 0.084388, 0.073839, 0.073839, 0.106189, 0.156619, 0.073878, 0.073878]"
CCCn1nnnc1CS(=O)(=O)c1ncccc1Cl,"[-0.319808, -0.095355, -0.070428, 0.087912, -0.170924, -0.122155, -0.342438, 0.281197, -0.418432, 1.138408, -0.620359, -0.620359, -0.022354, -0.334119, 0.109789, -0.083021, -0.081202, 0.108095, -0.052357, 0.106692, 0.106692, 0.106692, 0.087322, 0.087322, 0.11866, 0.11866, 0.227091, 0.227091, 0.119223, 0.153589, 0.16888]"
O=C1c2ccccc2N2C(=O)CCC2(C(=O)[O-])N1Cc1ccco1,"[-0.632416, 0.510988, -0.14175, -0.070194, -0.117828, -0.052849, -0.180656, 0.20679, -0.231663, 0.582563, -0.627776, -0.260605, -0.192656, 0.187682, 0.62643, -0.771503, -0.766385, -0.205236, -0.076214, 0.189425, -0.247276, -0.204461, 0.012957, -0.174755, 0.111808, 0.118022, 0.118756, 0.127346, 0.140161, 0.140161, 0.110326, 0.110326, 0.114903, 0.114903, 0.154594, 0.14879, 0.127289]"
O1OC2(C)OOC1(C)C2C(c1ccc(C)cc1)C,"[-0.227525, -0.232697, 0.433743, -0.439554, -0.242333, -0.242757, 0.426888, -0.435616, -0.258412, 0.044201, 0.059704, -0.147548, -0.160767, 0.151105, -0.374227, -0.157131, -0.140581, -0.357965, 0.166629, 0.16563, 0.160524, 0.163524, 0.158268, 0.149883, 0.143132, 0.066616, 0.107957, 0.109235, 0.11664, 0.117586, 0.116442, 0.108249, 0.111395, 0.113322, 0.110195, 0.116241]"
CC(C)(C(=O)c1c(N)oc2c1CCC2)c1ccccc1,"[-0.371696, 0.092279, -0.371696, 0.420852, -0.611581, -0.333572, 0.48069, -0.63725, -0.247252, 0.13771, -0.051142, -0.142216, -0.102025, -0.185916, 0.068604, -0.143543, -0.09448, -0.113036, -0.09448, -0.143543, 0.113848, 0.113848, 0.113848, 0.113848, 0.113848, 0.113848, 0.383304, 0.383304, 0.072257, 0.072257, 0.075315, 0.075315, 0.086186, 0.086186, 0.106676, 0.10443, 0.10387, 0.10443, 0.106676]"
N#CCn1cnc2sc3c(c2c1=O)C(C(=O)[O-])CCC3,"[-0.495146, 0.350752, -0.092112, -0.107455, 0.21107, -0.462603, 0.171548, 0.024587, 0.001092, 0.027872, -0.189532, 0.514035, -0.567095, -0.123588, 0.703779, -0.816029, -0.83371, -0.131537, -0.108994, -0.154376, 0.178583, 0.178583, 0.135163, 0.09677, 0.071762, 0.071762, 0.073373, 0.073373, 0.099038, 0.099038]"
CC(O)c1ccc(-c2ccc(CNc3nnnn3C)o2)cc1,"[-0.409405, 0.273866, -0.660225, 0.018868, -0.146363, -0.123482, 0.01285, 0.164996, -0.23376, -0.254728, 0.209699, -0.046962, -0.38491, 0.398738, -0.460235, -0.137617, -0.215947, 0.108054, -0.250682, -0.204841, -0.130281, -0.13973, 0.120744, 0.120744, 0.120744, 0.050993, 0.430001, 0.1176, 0.112645, 0.15268, 0.160095, 0.102968, 0.102968, 0.354283, 0.145127, 0.145127, 0.145127, 0.112645, 0.1176]"
O=C(Nc1ccc(C(=O)C)cc1)[C@@]12C=CC(=O)[C@@H](C(=C)C1)C2,"[-0.576995, 0.551524, -0.406702, 0.278859, -0.200173, -0.067378, -0.092816, 0.546599, -0.608095, -0.475109, -0.067378, -0.200173, 0.011368, -0.014887, -0.251149, 0.500324, -0.59023, -0.137673, 0.156041, -0.398109, -0.227485, -0.191994, 0.345134, 0.137442, 0.113329, 0.154366, 0.154366, 0.154366, 0.113329, 0.137442, 0.138591, 0.146383, 0.114232, 0.14945, 0.14945, 0.120298, 0.120298, 0.106576, 0.106576]"
Cc1ccc(-n2cnnc2S(C)(=O)=O)c(C)c1,"[-0.3775, 0.180537, -0.156085, -0.148553, 0.052035, 0.005964, 0.128403, -0.301873, -0.293452, 0.044247, 1.180121, -0.557334, -0.630891, -0.630891, 0.113348, -0.383253, -0.218531, 0.122818, 0.122818, 0.122818, 0.122308, 0.135635, 0.186747, 0.222109, 0.222109, 0.222109, 0.130164, 0.130164, 0.130164, 0.12374]"
[O-]C(=O)CC/C=C\C[C@H]1[C@@H](c2cnncc2)OC(C)(C)OC1,"[-0.838587, 0.75345, -0.867389, -0.278035, -0.091523, -0.123697, -0.121599, -0.149996, -0.078889, 0.143208, 0.059653, 0.048902, -0.262621, -0.279802, 0.088867, -0.127621, -0.412261, 0.553285, -0.468825, -0.477959, -0.37193, 0.053756, 0.095336, 0.114551, 0.08019, 0.079949, 0.09296, 0.096826, 0.08742, 0.082679, 0.076971, 0.082104, 0.10009, 0.121748, 0.157836, 0.139229, 0.138616, 0.139, 0.14355, 0.13801, 0.137929, 0.079346, 0.065273]"
CCn1c(C)nnc1COc1ccc(Oc2nccs2)cc1,"[-0.358245, 0.027005, -0.079691, 0.362007, -0.431085, -0.433477, -0.400179, 0.252269, -0.020302, -0.258506, 0.260283, -0.198158, -0.165684, 0.204368, -0.225598, 0.350457, -0.519359, 0.061676, -0.240689, 0.033849, -0.165684, -0.198158, 0.120461, 0.120461, 0.120461, 0.099552, 0.099552, 0.156285, 0.156285, 0.156285, 0.114466, 0.114466, 0.141735, 0.146887, 0.124987, 0.182398, 0.146887, 0.141735]"
NC(=O)c1cc(OC2CC2)cnc1I,"[-0.667527, 0.638891, -0.707259, -0.085355, -0.153531, 0.233298, -0.257375, 0.159083, -0.258719, -0.272937, -0.012423, -0.348095, 0.163043, -0.10288, 0.392409, 0.392409, 0.162424, 0.083364, 0.128642, 0.128642, 0.128642, 0.128642, 0.126615]"
S(Cc1ccccc1)CC([NH3+])Cc1ccccc1,"[-0.175851, -0.177236, 0.102579, -0.160499, -0.093383, -0.110136, -0.095098, -0.153801, -0.223426, 0.218091, -0.471399, -0.242745, 0.107525, -0.160888, -0.095328, -0.112559, -0.095499, -0.159425, 0.112142, 0.127811, 0.113446, 0.107819, 0.1068, 0.107803, 0.111828, 0.137494, 0.116201, 0.094002, 0.396133, 0.399982, 0.38978, 0.116742, 0.108838, 0.120419, 0.106791, 0.106201, 0.106702, 0.112144]"
CC(C)(C)OC(=O)C([NH3+])(CC(=O)[O-])c1cccs1,"[-0.433295, 0.451798, -0.433295, -0.433295, -0.311642, 0.567162, -0.534562, 0.175141, -0.477401, -0.378278, 0.732247, -0.765591, -0.816899, -0.08713, -0.146324, -0.109062, -0.186662, 0.100635, 0.129584, 0.129584, 0.129584, 0.129584, 0.129584, 0.129584, 0.129584, 0.129584, 0.129584, 0.385855, 0.385855, 0.385855, 0.156805, 0.156805, 0.146822, 0.133444, 0.16876]"
Cc1cccnc1[C@]1(O)[C@H]2CCC[C@@H]1C[N@@H+](Cc1cccnc1)C2,"[-0.369077, 0.096911, -0.105098, -0.145135, 0.082398, -0.348469, 0.09566, 0.233539, -0.581882, -0.071239, -0.153528, -0.12784, -0.145472, -0.063983, -0.074075, 0.011733, -0.087404, 0.025582, -0.075591, -0.127995, 0.106721, -0.419405, 0.064256, -0.072247, 0.118439, 0.118439, 0.118439, 0.120723, 0.123908, 0.077173, 0.436096, 0.090862, 0.079605, 0.079605, 0.083497, 0.083497, 0.079605, 0.079605, 0.090862, 0.103318, 0.103318, 0.306528, 0.136591, 0.136591, 0.140431, 0.131793, 0.099407, 0.106672, 0.103318, 0.103318]"
CC(OC1C([NH3+])C(O)OC(CO)C1O)C(=O)[O-],"[-0.375007, 0.107514, -0.326652, 0.087834, 0.025368, -0.453301, 0.37578, -0.675353, -0.389567, 0.109332, 0.081567, -0.638665, 0.141479, -0.622312, 0.645188, -0.71802, -0.81079, 0.124727, 0.124727, 0.124727, 0.067026, 0.071184, 0.127639, 0.371605, 0.371605, 0.371605, 0.068246, 0.45669, 0.073142, 0.06717, 0.06717, 0.449138, 0.067254, 0.431946]"
COS(=O)(=O)N(C)c1nc(N(C)C)nc(N(C)C)n1,"[-0.117359, -0.303478, 1.296634, -0.582923, -0.582923, -0.281919, -0.197034, 0.559253, -0.619278, 0.529523, -0.083864, -0.213865, -0.213865, -0.628142, 0.529523, -0.083864, -0.213865, -0.213865, -0.619278, 0.123081, 0.123081, 0.123081, 0.123906, 0.123906, 0.123906, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303, 0.108303]"
CN(C)S(=O)(=O)N1C(C(=O)[O-])CC2CCCCC12,"[-0.208706, -0.237232, -0.208706, 1.190861, -0.61283, -0.61283, -0.369747, 0.008296, 0.678514, -0.796912, -0.841817, -0.193344, 0.006268, -0.157483, -0.126569, -0.117144, -0.191725, 0.1128, 0.113398, 0.113398, 0.113398, 0.113398, 0.113398, 0.113398, 0.06785, 0.104383, 0.104383, 0.065122, 0.07922, 0.07922, 0.069816, 0.069816, 0.071688, 0.071688, 0.083496, 0.083496, 0.047742]"
O=C1C(=C2C=C(O)NN2)C(=O)N(Cc2ccccc2)c2ccccc21,"[-0.645514, 0.401717, -0.359593, 0.285275, -0.438656, 0.481815, -0.511199, -0.282969, -0.203172, 0.502885, -0.657517, -0.171191, -0.063657, 0.079574, -0.149155, -0.092406, -0.11432, -0.092406, -0.149155, 0.178781, -0.19686, -0.061072, -0.132142, -0.081736, -0.128753, 0.181401, 0.503681, 0.401046, 0.340133, 0.099002, 0.099002, 0.110262, 0.105398, 0.1071, 0.105398, 0.110262, 0.112942, 0.113806, 0.111827, 0.100168]"
CCOC(=O)c1c(N)c(=O)n2c3c(cccc13)CC2,"[-0.364405, 0.122366, -0.270564, 0.609325, -0.618469, -0.262204, 0.193447, -0.569308, 0.43568, -0.663193, -0.089251, 0.066589, 0.043534, -0.166, -0.106605, -0.163556, 0.029573, -0.170907, -0.010149, 0.120212, 0.117887, 0.117153, 0.071731, 0.064761, 0.37028, 0.35255, 0.118462, 0.107545, 0.108925, 0.107158, 0.106188, 0.096129, 0.095118]"
Cc1ccc(C(c2ccccn2)N(C)S(=O)(=O)c2c[nH]cn2)cc1,"[-0.373774, 0.156951, -0.161462, -0.134827, 0.045164, 0.03759, 0.190599, -0.178793, -0.029858, -0.141133, 0.095772, -0.380005, -0.285007, -0.2146, 1.142827, -0.638949, -0.638949, -0.077497, 0.005831, -0.214238, 0.186689, -0.481573, -0.134827, -0.161462, 0.117739, 0.117739, 0.117739, 0.111786, 0.103774, 0.071017, 0.133305, 0.121279, 0.126106, 0.088165, 0.116551, 0.116551, 0.116551, 0.168117, 0.395673, 0.147878, 0.103774, 0.111786]"
CC(=O)c1nc(C)c(Cc2nc(C)cs2)s1,"[-0.48065, 0.541421, -0.558513, 0.027331, -0.410405, 0.24248, -0.388298, -0.023239, -0.210079, 0.210131, -0.482748, 0.293975, -0.388634, -0.292805, 0.055705, 0.092124, 0.163859, 0.163859, 0.163859, 0.136586, 0.136586, 0.136586, 0.146867, 0.146867, 0.130718, 0.130718, 0.130718, 0.18498]"
CC(CNC(=O)Nc1nnc(-c2ccsc2)s1)Cn1cccn1,"[-0.368478, 0.03461, 0.008074, -0.444433, 0.723276, -0.703287, -0.440592, 0.34584, -0.367709, -0.29303, 0.150842, 0.025545, -0.137011, -0.187926, 0.131145, -0.228825, 0.006796, -0.099952, 0.195422, -0.075492, -0.250309, 0.00198, -0.449918, 0.114075, 0.114075, 0.114075, 0.068859, 0.074715, 0.074715, 0.350093, 0.39021, 0.131449, 0.173531, 0.180273, 0.104522, 0.104522, 0.148484, 0.151702, 0.128133]"
CC(C)(C)C(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,"[-0.375411, 0.153021, -0.371841, -0.388318, 0.550539, -0.647663, -0.420245, 0.0487, 0.047261, -0.144928, -0.082406, -0.100672, -0.08868, -0.143219, 0.325808, -0.335014, -0.490381, 0.469767, -0.163862, -0.015469, -0.148369, -0.119269, -0.147293, -0.018006, -0.244179, 0.117096, 0.117096, 0.117096, 0.117096, 0.117096, 0.117096, 0.117096, 0.117096, 0.117096, 0.301053, 0.114875, 0.119288, 0.109949, 0.109565, 0.109949, 0.119288, 0.081297, 0.081297, 0.085837, 0.085837, 0.071882, 0.071882, 0.085837, 0.085837, 0.081297, 0.081297]"
Cc1cccnc1C[NH+]1CCC2(CC1)C(=O)Nc1ncc(C#N)cc12,"[-0.372571, 0.083756, -0.10221, -0.146816, 0.087828, -0.392817, 0.173791, -0.121017, -0.00555, -0.02871, -0.192721, 0.006787, -0.192721, -0.02871, 0.561857, -0.579714, -0.412171, 0.378194, -0.441547, 0.100896, -0.036715, 0.329238, -0.525274, -0.078586, -0.074276, 0.129211, 0.129211, 0.129211, 0.127538, 0.12824, 0.090374, 0.139591, 0.139591, 0.324058, 0.120547, 0.120547, 0.123118, 0.123118, 0.123118, 0.123118, 0.120547, 0.120547, 0.402731, 0.125403, 0.169962]"
O=C1CC(C(F)(F)F)N(C(=O)Cn2ccnc2)c2ccccc2N1,"[-0.697043, 0.630052, -0.317323, -0.030755, 0.739162, -0.248734, -0.248734, -0.248734, -0.213756, 0.522384, -0.579334, -0.191135, 0.044529, -0.126537, -0.044229, -0.545148, 0.105425, 0.073699, -0.152435, -0.103384, -0.078757, -0.192489, 0.172036, -0.391532, 0.157587, 0.157587, 0.165817, 0.159596, 0.159596, 0.164178, 0.126817, 0.146704, 0.140631, 0.115592, 0.116747, 0.147041, 0.364879]"
COc1cc(CC(O)(C(=O)[O-])c2ccccc2)ccc1O,"[-0.118736, -0.230232, 0.131399, -0.263177, 0.108076, -0.226652, 0.197061, -0.613813, 0.634702, -0.807017, -0.776703, 0.022851, -0.129841, -0.096231, -0.109711, -0.096231, -0.129841, -0.165658, -0.224408, 0.210153, -0.552171, 0.100353, 0.100353, 0.100353, 0.124873, 0.100553, 0.100553, 0.403201, 0.103255, 0.105643, 0.103949, 0.105643, 0.103255, 0.108818, 0.131768, 0.443614]"
[NH3+]CCC(n1cc(-c2ccccc2)cn1)C(F)(F)F,"[-0.437926, 0.050431, -0.196271, -0.093306, 0.157901, -0.119257, -0.057098, 0.075214, -0.149966, -0.095394, -0.114237, -0.095394, -0.149966, -0.034245, -0.388877, 0.735984, -0.248691, -0.248691, -0.248691, 0.399142, 0.399142, 0.399142, 0.100777, 0.100777, 0.113521, 0.113521, 0.171751, 0.175992, 0.114205, 0.106386, 0.105963, 0.106386, 0.114205, 0.137568]"
CC(=O)OC1CC(=O)N(Cc2ccccc2)C1c1cc(C)ccc1O,"[-0.514467, 0.728299, -0.631192, -0.315639, 0.188451, -0.345506, 0.552751, -0.679159, -0.171413, -0.046236, 0.071868, -0.143683, -0.088321, -0.103938, -0.088321, -0.143683, 0.034957, -0.089112, -0.174807, 0.133912, -0.367588, -0.135444, -0.249057, 0.283945, -0.541655, 0.169795, 0.169795, 0.169795, 0.068223, 0.156138, 0.156138, 0.097101, 0.097101, 0.104, 0.102693, 0.103174, 0.102693, 0.104, 0.0835, 0.111897, 0.11261, 0.11261, 0.11261, 0.108948, 0.13734, 0.454877]"
CC(C)N(Cc1nccn1C)c1nncc(-c2cc3ccccc3o2)n1,"[-0.387443, 0.213541, -0.387443, -0.155198, -0.10477, 0.251754, -0.540312, -0.04678, -0.13644, 0.045677, -0.243157, 0.446084, -0.366168, -0.180557, -0.066184, 0.209815, 0.149704, -0.230763, 0.007802, -0.123222, -0.12189, -0.076054, -0.206192, 0.215782, -0.202539, -0.413991, 0.116946, 0.116946, 0.116946, 0.054754, 0.116946, 0.116946, 0.116946, 0.112354, 0.112354, 0.124584, 0.148475, 0.131507, 0.131507, 0.131507, 0.12865, 0.175129, 0.125131, 0.112172, 0.111809, 0.147329]"
COC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,"[-0.12502, -0.297074, 0.241953, -0.452476, 0.545112, -0.623411, -0.053524, -0.114125, -0.093796, -0.084846, -0.094902, -0.102418, 0.261675, -0.11118, -0.144633, -0.109323, 0.084406, 0.111881, 0.104449, 0.127299, 0.351566, 0.12713, 0.112813, 0.111017, 0.114282, 0.113145]"
O(c1cc(-c2cc([C@@]3(C)N=C(N)C(C)=N3)ccc2)ccc1)C,"[-0.251972, 0.267626, -0.273172, 0.088484, 0.068545, -0.173032, 0.039182, 0.395275, -0.409708, -0.659866, 0.389225, -0.649053, 0.280476, -0.405465, -0.49857, -0.138263, -0.08786, -0.151483, -0.186653, -0.058399, -0.252094, -0.129596, 0.1306, 0.097091, 0.130157, 0.130157, 0.130157, 0.37472, 0.37472, 0.148181, 0.148181, 0.148181, 0.100746, 0.108844, 0.111239, 0.10911, 0.108636, 0.128404, 0.105749, 0.105749, 0.105749]"
n1nc(N/N=C(/C=C(C)C)C)ccc1-n1cccc1,"[-0.274645, -0.340812, 0.328435, -0.239118, -0.327114, 0.317543, -0.336827, 0.230606, -0.381464, -0.381464, -0.413446, -0.148426, -0.139871, 0.276129, -0.008753, -0.095508, -0.199288, -0.199288, -0.095508, 0.31764, 0.121813, 0.120878, 0.120878, 0.120878, 0.120878, 0.120878, 0.120878, 0.140828, 0.140828, 0.140828, 0.140634, 0.1735, 0.127873, 0.135865, 0.135865, 0.127873]"
CCc1csc2cc(CC(N)=O)c(Br)n12,"[-0.311265, -0.131835, 0.181099, -0.296501, 0.047415, 0.076012, -0.310891, 0.021107, -0.292215, 0.683334, -0.682429, -0.742905, 0.019674, -0.06214, -0.051241, 0.108477, 0.108477, 0.108477, 0.091809, 0.091809, 0.18412, 0.158629, 0.129329, 0.129329, 0.371163, 0.371163]"
ClCC[N+](Cc1c([N+]([O-])=O)c(C)ccc1)(CCCl)C,"[-0.169481, -0.068225, -0.091983, 0.203435, -0.141332, 0.074789, -0.061891, 0.590999, -0.4024, -0.403156, 0.157049, -0.384859, -0.155845, -0.029834, -0.1553, -0.092623, -0.068471, -0.187566, -0.299074, 0.141866, 0.150612, 0.102944, 0.143875, 0.163357, 0.125203, 0.135776, 0.133407, 0.130693, 0.132227, 0.124073, 0.11379, 0.135581, 0.159788, 0.146747, 0.144778, 0.164479, 0.167476, 0.169099]"
Cc1onc2c(C(=O)[O-])cnc(Br)c12,"[-0.441144, 0.368329, -0.044688, -0.350891, 0.219736, -0.154509, 0.711722, -0.805705, -0.826087, 0.123661, -0.414652, 0.305937, -0.091242, -0.211221, 0.165005, 0.165005, 0.165005, 0.115738]"
O=C(Nn1cnc2ccccc12)C1Cc2cc(F)ccc2O1,"[-0.601413, 0.515407, -0.338545, 0.078039, 0.132128, -0.530445, 0.153228, -0.156837, -0.111146, -0.095581, -0.172443, 0.056422, 0.07933, -0.203886, 0.034866, -0.265316, 0.27087, -0.174718, -0.227229, -0.179985, 0.185893, -0.29307, 0.380133, 0.1652, 0.127475, 0.111011, 0.112692, 0.13207, 0.116629, 0.121818, 0.121818, 0.16227, 0.150279, 0.143037]"
Cc1nn(-c2ccccc2)c(-c2ccc(O)cc2O)c1-c1ccccn1,"[-0.380004, 0.24237, -0.464449, 0.105276, 0.148469, -0.168307, -0.080433, -0.105653, -0.080433, -0.168307, 0.106505, -0.139748, -0.073438, -0.2893, 0.371521, -0.560515, -0.392656, 0.337133, -0.528071, -0.206616, 0.264782, -0.175047, -0.032534, -0.157599, 0.096992, -0.431406, 0.129025, 0.129025, 0.129025, 0.1192, 0.114092, 0.107823, 0.114092, 0.1192, 0.120361, 0.137491, 0.464917, 0.167057, 0.462597, 0.115461, 0.120371, 0.125038, 0.086691]"
CC(C)Oc1nccc(Br)c1OC1CC1,"[-0.405956, 0.305846, -0.405956, -0.268055, 0.341569, -0.458287, 0.116862, -0.220362, 0.064061, -0.071434, 0.060695, -0.277589, 0.161309, -0.263846, -0.263846, 0.122868, 0.122868, 0.122868, 0.038383, 0.122868, 0.122868, 0.122868, 0.102893, 0.145116, 0.07272, 0.122167, 0.122167, 0.122167, 0.122167]"
Cc1cc(C(=O)N2CC([NH+](C)C)C2)c(C)n1C(C)c1ccccc1,"[-0.387252, 0.186538, -0.306973, -0.219584, 0.536121, -0.672966, -0.194588, -0.093705, 0.086888, 0.05335, -0.250245, -0.250245, -0.093705, 0.187783, -0.399732, -0.091741, 0.134642, -0.385563, 0.041316, -0.141241, -0.094954, -0.106442, -0.094954, -0.141241, 0.124713, 0.124713, 0.124713, 0.143738, 0.108648, 0.108648, 0.114362, 0.348862, 0.14829, 0.14829, 0.14829, 0.14829, 0.14829, 0.14829, 0.108648, 0.108648, 0.133135, 0.133135, 0.133135, 0.079581, 0.123292, 0.123292, 0.123292, 0.110228, 0.108204, 0.10733, 0.108204, 0.110228]"
NS(=O)(=O)N1CCn2cccc2C1c1ccccc1,"[-0.828524, 1.34672, -0.65036, -0.65036, -0.337479, -0.031876, -0.044581, 0.00606, -0.117928, -0.23827, -0.276089, 0.072618, 0.063877, 0.043973, -0.148773, -0.087045, -0.11641, -0.087045, -0.148773, 0.401506, 0.401506, 0.094037, 0.094037, 0.106245, 0.106245, 0.130422, 0.135674, 0.140078, 0.08085, 0.109422, 0.106182, 0.108456, 0.106182, 0.109422]"
CC(=O)C1(c2ccccc2)CCN(C(=O)C2CC(F)(F)C[NH2+]2)CC1,"[-0.480115, 0.531376, -0.54731, -0.014742, 0.055036, -0.149179, -0.086834, -0.110997, -0.090124, -0.152036, -0.194395, -0.0224, -0.14437, 0.463572, -0.648839, 0.059819, -0.358931, 0.579447, -0.250913, -0.25188, -0.17652, -0.176495, -0.008438, -0.193831, 0.157949, 0.157949, 0.157949, 0.115498, 0.108109, 0.108596, 0.108109, 0.115498, 0.105874, 0.105874, 0.091842, 0.091842, 0.145104, 0.166174, 0.166174, 0.167028, 0.167028, 0.368532, 0.368532, 0.091842, 0.091842, 0.105874, 0.105874]"
FC(F)(F)/C(N)=C/C(=O)c1cc2c(cc1)cccc2,"[-0.23845, 0.718897, -0.23845, -0.23845, 0.17993, -0.549721, -0.417344, 0.459864, -0.599467, -0.031392, -0.145783, 0.064859, 0.06756, -0.138516, -0.117549, -0.146735, -0.091367, -0.100667, -0.137632, 0.380237, 0.380237, 0.142221, 0.110762, 0.118984, 0.116774, 0.113312, 0.111587, 0.111587, 0.114709]"
CC[NH+](Cc1ccccn1)CN1C(=O)C(=O)c2cccc(F)c21,"[-0.371672, 0.017594, -0.034575, -0.136966, 0.227711, -0.182674, -0.025131, -0.13704, 0.101474, -0.407551, 0.030732, -0.151181, 0.418269, -0.454708, 0.358731, -0.420863, -0.114517, -0.04855, -0.084233, -0.153007, 0.212562, -0.135441, 0.045217, 0.130003, 0.130003, 0.130003, 0.105519, 0.105519, 0.301528, 0.150143, 0.150143, 0.141989, 0.126765, 0.129166, 0.0991, 0.156735, 0.156735, 0.136548, 0.128347, 0.167572]"
Cn1cnc2c1C(C(=O)NCc1ccccn1)N(S(C)(=O)=O)CC2,"[-0.225857, 0.054057, 0.089133, -0.589072, 0.140539, -0.005685, -0.017876, 0.509669, -0.620094, -0.38879, -0.031204, 0.243748, -0.180664, -0.023875, -0.15111, 0.106517, -0.457525, -0.329767, 1.25319, -0.560728, -0.632093, -0.632093, -0.005819, -0.187004, 0.125716, 0.125716, 0.125716, 0.143352, 0.096552, 0.331488, 0.0968, 0.0968, 0.126727, 0.11701, 0.127199, 0.089966, 0.218325, 0.218325, 0.218325, 0.080869, 0.080869, 0.111325, 0.111325]"
CCN1C(C(C)=O)=C(O)c2ccccc2S1(=O)=O,"[-0.345479, 0.039, -0.263946, -0.079627, 0.539912, -0.483023, -0.539145, 0.183725, -0.487721, 0.01841, -0.118476, -0.056581, -0.080664, -0.073609, -0.143514, 1.150449, -0.622297, -0.622297, 0.119061, 0.119061, 0.119061, 0.083628, 0.083628, 0.156512, 0.156512, 0.156512, 0.447813, 0.143931, 0.127356, 0.12998, 0.141823]"
Cc1ccc(C(c2ccc(C)o2)c2cc3c(cc2N)OCO3)o1,"[-0.410165, 0.26969, -0.292265, -0.267194, 0.185641, -0.123172, 0.194612, -0.252095, -0.289456, 0.276797, -0.410561, -0.229038, -0.071196, -0.234069, 0.117502, 0.174067, -0.331637, 0.251102, -0.715787, -0.286234, 0.231824, -0.295851, -0.19952, 0.142174, 0.13028, 0.133214, 0.152316, 0.157444, 0.12938, 0.150098, 0.151361, 0.141108, 0.133655, 0.130593, 0.130399, 0.157419, 0.345429, 0.354634, 0.083433, 0.084066]"
Cc1c(N2CC(C[NH3+])CC2=O)c2ccccc2n1C,"[-0.381585, 0.133128, -0.058495, -0.131522, -0.061267, 0.00194, 0.007255, -0.44951, -0.321234, 0.560618, -0.694874, -0.071552, -0.131935, -0.135602, -0.113314, -0.195417, 0.104948, -0.017624, -0.216655, 0.136576, 0.136576, 0.136576, 0.088943, 0.088943, 0.08453, 0.10414, 0.10414, 0.401437, 0.401437, 0.401437, 0.142421, 0.142421, 0.108944, 0.102896, 0.105493, 0.123844, 0.120647, 0.120647, 0.120647]"
COc1cccc(OC)c1OCC(C)(C)C(N)=O,"[-0.129085, -0.203643, 0.177081, -0.269598, -0.057783, -0.269598, 0.177081, -0.203643, -0.129085, 0.012434, -0.266148, 0.025958, 0.078933, -0.373433, -0.373433, 0.614764, -0.690955, -0.717051, 0.105078, 0.105078, 0.105078, 0.126521, 0.111709, 0.126521, 0.105078, 0.105078, 0.105078, 0.062649, 0.062649, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.385808, 0.385808]"
O=C1N([C@@H](C(=O)c2ccc(C)cc2)C)C(=O)[C@@](c2ccccc2)(C)N1,"[-0.666942, 0.675754, -0.284448, 0.079515, 0.417124, -0.511714, -0.060778, -0.087781, -0.158976, 0.187177, -0.381936, -0.158976, -0.087781, -0.368887, 0.489745, -0.525364, 0.178639, 0.035354, -0.145894, -0.090179, -0.106744, -0.090179, -0.145894, -0.394057, -0.490489, 0.109231, 0.117149, 0.120349, 0.125592, 0.125592, 0.125592, 0.120349, 0.117149, 0.127347, 0.127347, 0.127347, 0.119854, 0.107445, 0.108778, 0.107445, 0.119854, 0.133761, 0.133761, 0.133761, 0.38601]"
Cn1c(C([NH3+])CCO)cc2cccc(Br)c12,"[-0.237251, 0.008537, 0.075111, 0.145183, -0.458686, -0.227582, 0.136975, -0.639492, -0.319608, 0.039604, -0.143746, -0.106541, -0.16515, 0.029507, -0.12069, 0.048928, 0.121992, 0.121992, 0.121992, 0.111002, 0.3963, 0.3963, 0.3963, 0.103474, 0.103474, 0.050719, 0.050719, 0.441521, 0.164831, 0.120184, 0.10984, 0.124261]"
O=C1/C(=C(OC)\C=C\c2ccc(O)cc2)C(=O)C=C1C,"[-0.51668, 0.429436, -0.3848, 0.386081, -0.172994, -0.143372, -0.219013, -0.07716, 0.053009, -0.108861, -0.242442, 0.342484, -0.566703, -0.242442, -0.108861, 0.503259, -0.586524, -0.266239, 0.117572, -0.369113, 0.117696, 0.117696, 0.117696, 0.145637, 0.122341, 0.112721, 0.138505, 0.465394, 0.138505, 0.112721, 0.172206, 0.137415, 0.137415, 0.137415]"
Nc1oc2ccc(O)cc2c1-c1nc2c(s1)CCCC2,"[-0.63576, 0.453682, -0.250492, 0.154729, -0.174326, -0.268827, 0.318459, -0.583322, -0.276622, 0.027713, -0.279789, 0.217427, -0.470367, 0.157868, -0.055588, -0.06302, -0.139323, -0.121099, -0.118469, -0.173835, 0.387661, 0.387661, 0.13935, 0.137705, 0.46565, 0.111577, 0.086838, 0.086838, 0.076207, 0.076207, 0.073963, 0.073963, 0.088669, 0.088669]"
O=C(OCC)C1=C(N[C@H]2[C@H](c3ccccc3)C2)OCC1=O,"[-0.643377, 0.6444, -0.294725, 0.127045, -0.363797, -0.462687, 0.465489, -0.339035, 0.111502, -0.094692, 0.09209, -0.156168, -0.099697, -0.112536, -0.099697, -0.156168, -0.285555, -0.217799, -0.080454, 0.473494, -0.62247, 0.06512, 0.06512, 0.117455, 0.117455, 0.117455, 0.345838, 0.091101, 0.109236, 0.108136, 0.10571, 0.105228, 0.10571, 0.108136, 0.138055, 0.138055, 0.138512, 0.138512]"
COc1c(O)ccc(COCc2ccccc2)cc1=O,"[-0.129, -0.256117, -0.008578, 0.270717, -0.500426, -0.180674, -0.078436, 0.109696, 0.0113, -0.286749, 0.018497, 0.070377, -0.154523, -0.096018, -0.115094, -0.096018, -0.154523, -0.262755, 0.414092, -0.623557, 0.100755, 0.100755, 0.100755, 0.465486, 0.158754, 0.120828, 0.087195, 0.087195, 0.07364, 0.07364, 0.108408, 0.104953, 0.105766, 0.104953, 0.108408, 0.146298]"
CC(C)c1nn(C)cc1C[NH+](C)C1Cc2ccccc2C1O,"[-0.35297, 0.076073, -0.35297, 0.133141, -0.463266, 0.237704, -0.264217, -0.125537, -0.115982, -0.06343, 0.001542, -0.247684, 0.038144, -0.232482, 0.08122, -0.15461, -0.096793, -0.110717, -0.12657, -0.033402, 0.186841, -0.63559, 0.106671, 0.106671, 0.106671, 0.066156, 0.106671, 0.106671, 0.106671, 0.132317, 0.132317, 0.132317, 0.168457, 0.132043, 0.132043, 0.31852, 0.14332, 0.14332, 0.14332, 0.130852, 0.117944, 0.117944, 0.117401, 0.106881, 0.108491, 0.112302, 0.078127, 0.447459]"
COc1cccc(OC)c1-c1cc(CO)c(C(F)(F)F)o1,"[-0.128114, -0.241297, 0.254785, -0.26095, -0.028947, -0.26095, 0.254785, -0.241297, -0.128114, -0.210989, 0.235344, -0.285217, 0.040628, 0.108274, -0.600062, -0.099568, 0.748794, -0.24868, -0.24868, -0.24868, -0.156906, 0.104836, 0.104836, 0.104836, 0.134936, 0.111868, 0.134936, 0.104836, 0.104836, 0.104836, 0.158533, 0.068276, 0.068276, 0.439999]"
CC(C)NC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O,"[-0.392641, 0.270036, -0.392641, -0.427004, 0.594263, -0.661039, -0.444151, 0.271995, -0.185905, -0.126415, -0.025408, -0.068744, 0.163239, -0.143537, -0.179939, 0.299265, -0.158522, -0.207318, -0.154847, 1.130136, -0.674418, -0.674418, 0.117071, 0.117071, 0.117071, 0.048826, 0.117071, 0.117071, 0.117071, 0.31717, 0.122134, 0.122134, 0.095491, 0.095491, 0.093928, 0.093928, 0.151084, 0.17156, 0.173838]"
Cc1cc2c(c(C)c1Cl)C(=O)C(CO)(CO)CCO2,"[-0.374104, 0.143877, -0.268852, 0.249476, -0.204905, 0.118331, -0.373848, 0.005224, -0.110523, 0.464237, -0.506001, -0.058448, 0.079367, -0.59873, 0.09509, -0.591207, -0.229617, 0.077032, -0.313097, 0.126415, 0.126415, 0.126415, 0.149519, 0.123265, 0.123265, 0.123265, 0.069132, 0.069132, 0.423022, 0.069132, 0.069132, 0.423022, 0.1135, 0.1135, 0.074283, 0.074283]"
CCn1c(C)c2c(C)nnc(SCC(=O)[O-])c2c1C,"[-0.357723, 0.016971, -0.027158, 0.153421, -0.393733, -0.144176, 0.305024, -0.407133, -0.403053, -0.323801, 0.184612, -0.043015, -0.28754, 0.74416, -0.822946, -0.835809, -0.134404, 0.160171, -0.394002, 0.118658, 0.118658, 0.118658, 0.096923, 0.096923, 0.132149, 0.132149, 0.132149, 0.133836, 0.133836, 0.133836, 0.132245, 0.132245, 0.132622, 0.132622, 0.132622]"
COC(=O)N(Cc1ccccc1)C1CC(C(C)(C)C)OC1=O,"[-0.119713, -0.259652, 0.679043, -0.676459, -0.235445, -0.067186, 0.069877, -0.144966, -0.088616, -0.108816, -0.088616, -0.144966, 0.013879, -0.244848, 0.155504, 0.207269, -0.383522, -0.383522, -0.383522, -0.294329, 0.598767, -0.608577, 0.112114, 0.112114, 0.112114, 0.102482, 0.102482, 0.113129, 0.106845, 0.106622, 0.106845, 0.113129, 0.140651, 0.109797, 0.109797, 0.066162, 0.110459, 0.110459, 0.110459, 0.110459, 0.110459, 0.110459, 0.110459, 0.110459, 0.110459]"
s1c(Cc2ccccc2)c(/C(O)=C/C(=O)C([O-])=O)cc1,"[0.060945, 0.037247, -0.199883, 0.107392, -0.165414, -0.092365, -0.11445, -0.096769, -0.154691, -0.078529, 0.413921, -0.443006, -0.432763, 0.367139, -0.552376, 0.624875, -0.771433, -0.798708, -0.141763, -0.187027, 0.107749, 0.115701, 0.110692, 0.103796, 0.105334, 0.10766, 0.107179, 0.411708, 0.143505, 0.135674, 0.168662]"
CCCOc1nc2ccc(Cl)cn2c(=O)c1OC,"[-0.326061, -0.111152, 0.072886, -0.255518, 0.369476, -0.595656, 0.375945, -0.163489, -0.0821, 0.102819, -0.096343, -0.033859, -0.068051, 0.431755, -0.601133, -0.09317, -0.203467, -0.129193, 0.103487, 0.103487, 0.103487, 0.079645, 0.079645, 0.078779, 0.078779, 0.158334, 0.160292, 0.155171, 0.101735, 0.101735, 0.101735]"
O=c1cc(CO)n(Cc2ccccc2)cc1OCc1ccccc1,"[-0.706725, 0.381063, -0.355482, 0.175334, 0.05944, -0.586891, 0.006722, -0.08934, 0.069435, -0.148775, -0.090071, -0.105532, -0.090071, -0.148775, -0.139894, 0.082282, -0.225227, 0.021855, 0.067588, -0.151715, -0.095281, -0.10936, -0.095281, -0.151715, 0.141091, 0.084135, 0.084135, 0.438643, 0.124454, 0.124454, 0.112113, 0.108154, 0.107398, 0.108154, 0.112113, 0.161553, 0.087831, 0.087831, 0.111549, 0.106931, 0.107398, 0.106931, 0.111549]"
O=C([O-])C1CC[NH+](Cc2cnnn2-c2ccccc2F)CC1,"[-0.823856, 0.721013, -0.85486, -0.122407, -0.16396, -0.047178, 0.004224, -0.11163, 0.101378, -0.114443, -0.275478, -0.190288, 0.107268, 0.008473, -0.138163, -0.101321, -0.048621, -0.218126, 0.241905, -0.142244, -0.040341, -0.165079, 0.083068, 0.103566, 0.103566, 0.124528, 0.124528, 0.32664, 0.153139, 0.153139, 0.17935, 0.160779, 0.122551, 0.121002, 0.161689, 0.124528, 0.124528, 0.103566, 0.103566]"
COC(=O)c1c(OC(C)=O)c2ccccc2n1C(C)=O,"[-0.128048, -0.248605, 0.62114, -0.599316, -0.104547, 0.164093, -0.273008, 0.727828, -0.517947, -0.575071, -0.080091, -0.099708, -0.111207, -0.079811, -0.180651, 0.151312, -0.142794, 0.637336, -0.495628, -0.560662, 0.116708, 0.116708, 0.116708, 0.177771, 0.177771, 0.177771, 0.120348, 0.115591, 0.115698, 0.131772, 0.176179, 0.176179, 0.176179]"
Cc1onc(-c2c(Cl)cccc2Cl)c1CC#N,"[-0.412985, 0.278586, -0.065764, -0.331412, 0.143597, -0.08129, 0.135463, -0.097835, -0.16919, -0.032926, -0.16919, 0.135463, -0.097835, -0.133671, -0.182857, 0.391633, -0.548914, 0.155453, 0.155453, 0.155453, 0.148186, 0.128121, 0.148186, 0.174137, 0.174137]"
Clc1ncc(CN2/C(=C(\Cl)[N+](=O)[O-])NCC2)cc1,"[-0.14409, 0.30858, -0.43089, 0.074681, 0.028819, -0.077969, -0.123871, 0.310414, -0.095788, -0.056802, 0.58858, -0.588514, -0.544947, -0.33536, 0.022921, -0.042903, -0.053977, -0.185999, 0.110494, 0.105312, 0.105312, 0.363881, 0.092364, 0.092364, 0.097095, 0.097095, 0.126981, 0.156221]"
CN(CO)C(=O)C1CCC(NC(=O)OC(C)(C)C)CC1,"[-0.228542, -0.179279, 0.208905, -0.636345, 0.518866, -0.67102, -0.102568, -0.132099, -0.191103, 0.180739, -0.51845, 0.750941, -0.72898, -0.344488, 0.451385, -0.432914, -0.436217, -0.422248, -0.177675, -0.135022, 0.129726, 0.108443, 0.121013, 0.065912, 0.076686, 0.436796, 0.088064, 0.082606, 0.07376, 0.085261, 0.084659, 0.054568, 0.352607, 0.129958, 0.119434, 0.123937, 0.121052, 0.125245, 0.131427, 0.123149, 0.123766, 0.124097, 0.08695, 0.091077, 0.086064, 0.079855]"
CC1C2CC(CC2OC(=O)C(CO)c2ccccc2)[NH+]1C,"[-0.391752, 0.138922, -0.09472, -0.231418, 0.138922, -0.270172, 0.180404, -0.313381, 0.634294, -0.577866, -0.21344, 0.109356, -0.612957, 0.07883, -0.151833, -0.092869, -0.107651, -0.092869, -0.151833, -0.032894, -0.234322, 0.130672, 0.130672, 0.130672, 0.101388, 0.115137, 0.121223, 0.121223, 0.101388, 0.128688, 0.128688, 0.067875, 0.124392, 0.072234, 0.072234, 0.42633, 0.113425, 0.108836, 0.108933, 0.108836, 0.113425, 0.338376, 0.141534, 0.141534, 0.141534]"
O(c1ccc(CNc2ncnc3c2[nH]nc3C(C)C)cc1)C,"[-0.252216, 0.261998, -0.231444, -0.115233, 0.035547, -0.007191, -0.345232, 0.377062, -0.539337, 0.265, -0.51864, 0.104247, -0.021783, -0.111211, -0.33642, 0.087778, 0.093399, -0.355797, -0.355797, -0.115233, -0.231444, -0.128561, 0.130813, 0.117918, 0.073039, 0.073039, 0.336936, 0.082288, 0.365021, 0.057776, 0.106224, 0.106224, 0.106224, 0.106224, 0.106224, 0.106224, 0.117918, 0.130813, 0.105869, 0.105869, 0.105869]"
P([O-])([O-])(=O)OC[C@H]([NH3+])[C@@H](O)c1ccc([N+]([O-])=O)cc1,"[1.540317, -1.005165, -1.000527, -1.013883, -0.506314, 0.053187, 0.070484, -0.430603, 0.150628, -0.55332, 0.04139, -0.117919, -0.088344, 0.052382, 0.582593, -0.397424, -0.39352, -0.10026, -0.124414, 0.056432, 0.06704, 0.086851, 0.36217, 0.337243, 0.354088, 0.071766, 0.380249, 0.125333, 0.138082, 0.133423, 0.128035]"
O=C1OC(C)(C)c2c(ccc(-c3oc(C#N)nc3)c2)N1,"[-0.731102, 0.76805, -0.359712, 0.389505, -0.432175, -0.432175, -0.091181, 0.226455, -0.188407, -0.099404, -0.003415, 0.193606, -0.178075, 0.32056, 0.240901, -0.395329, -0.402372, -0.066622, -0.125881, -0.457592, 0.136634, 0.136634, 0.136634, 0.136634, 0.136634, 0.136634, 0.152975, 0.128193, 0.176043, 0.136807, 0.41054]"
s1nnc(C(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1,"[0.269071, -0.216313, -0.098626, 0.00988, 0.579346, -0.553535, -0.159912, -0.464538, 0.414082, -0.621927, 0.010574, -0.109392, -0.083655, -0.126935, 0.762628, -0.260363, -0.253957, -0.254772, -0.083938, -0.098348, -0.1767, 0.34868, 0.393472, 0.130592, 0.137649, 0.13524, 0.131196, 0.240501]"
COc1cc(C=Cc2cc[nH]c(=O)c2)cc(OC)c1OC,"[-0.125668, -0.213575, 0.184431, -0.302727, 0.132449, -0.098345, -0.148585, 0.191641, -0.267841, 0.100688, -0.315285, 0.567793, -0.771769, -0.348613, -0.302727, 0.184431, -0.213575, -0.125668, 0.013726, -0.24038, -0.137743, 0.104392, 0.104392, 0.104392, 0.132177, 0.118301, 0.122034, 0.134928, 0.13427, 0.38695, 0.149728, 0.132177, 0.104392, 0.104392, 0.104392, 0.100143, 0.100143, 0.100143]"
O=C(c1cc(-c2c(F)cccc2Cl)no1)N1CC[NH2+]CC1,"[-0.645285, 0.461007, 0.115022, -0.262195, 0.212446, -0.145757, 0.289016, -0.14385, -0.237597, -0.026426, -0.187752, 0.14819, -0.108445, -0.282332, -0.036686, -0.119465, -0.062973, -0.025097, -0.182479, -0.025097, -0.062973, 0.207148, 0.160037, 0.130776, 0.146713, 0.110987, 0.110987, 0.125783, 0.125783, 0.368488, 0.368488, 0.125783, 0.125783, 0.110987, 0.110987]"
CCn1c(C(=O)[O-])cnc1Cn1cnc2ccccc12,"[-0.351732, 0.019334, -0.016146, -0.074699, 0.673315, -0.837044, -0.780237, -0.036782, -0.537238, 0.273788, -0.116739, -0.011798, 0.149334, -0.571394, 0.156982, -0.164032, -0.119761, -0.1013, -0.181092, 0.07871, 0.11458, 0.11458, 0.11458, 0.091191, 0.091191, 0.127632, 0.136394, 0.136394, 0.147698, 0.124745, 0.109574, 0.110329, 0.129642]"
CCOC(=O)c1nn(-c2ccccc2)cc1CN1CCOCC1CC,"[-0.367188, 0.126106, -0.293178, 0.595255, -0.595261, -0.037612, -0.339176, 0.176348, 0.141098, -0.165294, -0.077803, -0.107829, -0.077764, -0.184251, -0.125612, 0.005268, -0.056892, -0.231457, -0.071285, 0.048094, -0.345465, 0.018617, 0.06758, -0.137389, -0.320797, 0.118718, 0.12201, 0.118803, 0.071122, 0.073557, 0.115789, 0.117249, 0.111331, 0.115425, 0.145363, 0.166631, 0.063189, 0.096196, 0.082551, 0.060116, 0.058265, 0.076951, 0.076122, 0.055217, 0.05778, 0.072022, 0.079121, 0.099252, 0.103442, 0.099664]"
O=C(Cc1nnc(O)c2cc(-c3ccc(F)cc3)nn12)NCC1CC1,"[-0.676208, 0.60642, -0.370111, 0.315905, -0.333726, -0.390577, 0.433489, -0.486616, 0.029368, -0.278591, 0.183756, 0.013222, -0.084617, -0.231672, 0.308359, -0.169499, -0.231918, -0.090379, -0.353442, 0.121063, -0.41055, 0.018007, -0.030272, -0.242684, -0.242518, 0.166538, 0.166538, 0.483247, 0.182137, 0.122933, 0.154311, 0.154311, 0.122933, 0.361739, 0.077152, 0.077152, 0.080261, 0.111135, 0.111135, 0.111135, 0.111135]"
NC1=Nc2nc3ccccc3n2C(c2c(F)cccc2Cl)N1,"[-0.674468, 0.644627, -0.755102, 0.496765, -0.690523, 0.174106, -0.177816, -0.121891, -0.114027, -0.185474, 0.103769, -0.208162, 0.286201, -0.187088, 0.283626, -0.149457, -0.232613, -0.031403, -0.186871, 0.141784, -0.077751, -0.464407, 0.392662, 0.395694, 0.124434, 0.106072, 0.107248, 0.117342, 0.081493, 0.152753, 0.129673, 0.142808, 0.375994]"
CC(=O)c1c(O)cccc1I,"[-0.489746, 0.587286, -0.565901, -0.207215, 0.326977, -0.515126, -0.248807, -0.03816, -0.175825, 0.059809, -0.090421, 0.162201, 0.162201, 0.162201, 0.468758, 0.152915, 0.122453, 0.126402]"
O=C1Oc2c(c3c(cc2)cccc3)C(=O)/C1=N/Nc1ccc(OC)cc1,"[-0.579515, 0.561549, -0.257511, 0.272837, -0.205064, 0.083092, 0.040206, -0.073533, -0.200148, -0.138005, -0.101734, -0.078429, -0.152343, 0.414991, -0.57644, -0.174697, -0.055936, -0.05963, 0.138822, -0.13614, -0.206904, 0.269514, -0.230627, -0.13243, -0.206904, -0.13614, 0.124688, 0.149183, 0.11774, 0.111459, 0.109311, 0.113701, 0.315083, 0.133787, 0.141925, 0.109512, 0.109512, 0.109512, 0.141925, 0.133787]"
C=CCOC[C@@H]1c2c(ncn2C)CCN1C(=O)c1cnoc1C,"[-0.3463, -0.067255, 0.069131, -0.302658, 0.001258, 0.049484, -0.027296, 0.132804, -0.589719, 0.075529, 0.06769, -0.232966, -0.191116, -0.029142, -0.172849, 0.541921, -0.638443, -0.241958, 0.038807, -0.296228, -0.077603, 0.312631, -0.417732, 0.141127, 0.14289, 0.105585, 0.064833, 0.069475, 0.082066, 0.078593, 0.087567, 0.14445, 0.134933, 0.124929, 0.11259, 0.095682, 0.115458, 0.097115, 0.090977, 0.183058, 0.155644, 0.152998, 0.162043]"
CCC(CC)(CO)CNC(=O)NCC1C[NH+]2CCCCC2CO1,"[-0.332082, -0.126132, 0.053946, -0.126132, -0.332082, 0.078044, -0.608058, -0.025849, -0.467041, 0.692491, -0.725749, -0.475756, -0.0586, 0.165593, -0.120561, -0.018429, -0.034226, -0.149267, -0.127833, -0.175548, 0.073438, 0.000787, -0.325644, 0.10619, 0.10619, 0.10619, 0.075719, 0.075719, 0.075719, 0.075719, 0.10619, 0.10619, 0.10619, 0.056779, 0.056779, 0.381195, 0.072998, 0.072998, 0.336674, 0.328828, 0.096241, 0.096241, 0.068893, 0.133069, 0.133069, 0.327764, 0.115257, 0.115257, 0.08943, 0.08943, 0.087527, 0.087527, 0.095866, 0.095866, 0.102897, 0.092042, 0.092042]"
Fc1c(N2CC[NH2+]CC2)nc2n(C=C)cc(C([O-])=O)c(=O)c2c1,"[-0.135653, 0.158063, 0.254142, -0.104717, -0.059292, -0.029694, -0.186633, -0.026418, -0.052596, -0.464825, 0.299789, -0.014616, 0.045963, -0.368994, 0.036859, -0.266857, 0.739811, -0.820147, -0.819945, 0.418828, -0.665485, -0.160034, -0.162426, 0.11237, 0.094675, 0.130346, 0.116583, 0.376411, 0.371386, 0.122375, 0.116679, 0.09316, 0.111813, 0.113557, 0.161348, 0.161579, 0.14612, 0.156475]"
COc1ccccc1-n1nnc(C#N)c1CC(C)C,"[-0.129132, -0.20045, 0.199806, -0.227802, -0.046314, -0.121003, -0.13232, 0.014136, 0.098611, -0.145198, -0.259916, 0.007481, 0.324194, -0.474984, 0.142996, -0.23702, 0.14138, -0.365438, -0.365438, 0.110642, 0.110642, 0.110642, 0.142158, 0.116439, 0.118859, 0.135594, 0.119894, 0.119894, 0.04517, 0.107746, 0.107746, 0.107746, 0.107746, 0.107746, 0.107746]"
s1nc(C(SCC[NH+](CC)CC)=N[O-])c(C)n1,"[0.308495, -0.394034, 0.144603, 0.014043, -0.181529, -0.165938, -0.037225, -0.022911, 0.012268, -0.360567, 0.004954, -0.363257, -0.193592, -0.615124, 0.28203, -0.392581, -0.447351, 0.132945, 0.121934, 0.12071, 0.093153, 0.322133, 0.115541, 0.077645, 0.130079, 0.11841, 0.131605, 0.118098, 0.11471, 0.116918, 0.125134, 0.131567, 0.144041, 0.147692, 0.145403]"
CC(C)c1cccc2c1C(=O)C[NH+](Cc1ccccc1)C2,"[-0.358932, 0.066297, -0.358932, 0.105989, -0.152859, -0.044683, -0.155166, 0.081705, -0.162433, 0.477229, -0.513192, -0.208766, 0.024558, -0.102877, 0.064001, -0.148279, -0.090315, -0.095328, -0.090315, -0.148279, -0.103478, 0.107483, 0.107483, 0.107483, 0.063621, 0.107483, 0.107483, 0.107483, 0.121548, 0.116847, 0.132297, 0.186989, 0.186989, 0.316725, 0.143201, 0.143201, 0.126964, 0.108782, 0.107867, 0.108782, 0.126964, 0.139187, 0.139187]"
CCC([NH2+]C(C)c1ccc(S(C)(=O)=O)c(F)c1)C(N)=O,"[-0.331545, -0.129077, 0.00268, -0.235694, 0.138278, -0.397014, 0.102148, -0.151996, -0.035306, -0.25197, 1.229334, -0.559795, -0.681205, -0.681205, 0.325046, -0.145723, -0.273958, 0.608047, -0.683887, -0.667827, 0.113452, 0.113452, 0.113452, 0.098494, 0.098494, 0.146525, 0.341081, 0.341081, 0.125719, 0.137223, 0.137223, 0.137223, 0.14583, 0.133174, 0.21572, 0.21572, 0.21572, 0.192816, 0.399135, 0.399135]"
CCN(CCNS(=O)(=O)OC)c1ccc(N)c(C)c1,"[-0.358144, 0.02599, -0.255941, -0.040735, 0.016947, -0.538545, 1.324619, -0.632613, -0.632613, -0.338302, -0.106709, 0.142279, -0.200541, -0.214491, 0.20898, -0.72582, 0.053407, -0.355296, -0.24969, 0.108927, 0.108927, 0.108927, 0.06616, 0.06616, 0.080841, 0.080841, 0.071263, 0.071263, 0.377766, 0.113097, 0.113097, 0.113097, 0.119635, 0.124603, 0.341012, 0.341012, 0.116726, 0.116726, 0.116726, 0.12041]"
O=c1oc2ccccc2c2c1nnn2CC[NH+]1CCCC1,"[-0.606301, 0.60265, -0.255587, 0.250537, -0.200737, -0.05254, -0.107416, -0.094936, -0.065957, 0.101972, -0.081856, -0.248056, -0.104923, 0.143121, -0.088854, -0.079897, 0.043333, -0.037024, -0.142407, -0.136916, -0.049982, 0.155021, 0.124, 0.121935, 0.132624, 0.147593, 0.132029, 0.119448, 0.118581, 0.333505, 0.117774, 0.114936, 0.095497, 0.084438, 0.085507, 0.090028, 0.118919, 0.119942]"
COc1ccc(-n2cnc(=O)c(C#N)c2SC)cc1,"[-0.133551, -0.232795, 0.274719, -0.208685, -0.13062, 0.10238, -0.069715, 0.283122, -0.51262, 0.592393, -0.652994, -0.209158, 0.335654, -0.492927, 0.183131, 0.035758, -0.360962, -0.13062, -0.208685, 0.109786, 0.109786, 0.109786, 0.143094, 0.145786, 0.161349, 0.155905, 0.155905, 0.155905, 0.145786, 0.143094]"
CC(C)(C)OC(=O)N1CCC2(C=Nc3ccccc32)CC1,"[-0.43212, 0.456751, -0.43212, -0.43212, -0.359374, 0.690383, -0.682612, -0.242477, -0.008651, -0.186814, 0.084994, 0.112694, -0.460749, 0.171809, -0.166323, -0.099436, -0.103237, -0.131013, -0.0222, -0.186814, -0.008651, 0.125467, 0.125467, 0.125467, 0.125467, 0.125467, 0.125467, 0.125467, 0.125467, 0.125467, 0.079814, 0.079814, 0.102714, 0.102714, 0.122137, 0.123312, 0.110651, 0.1074, 0.115261, 0.102714, 0.102714, 0.079814, 0.079814]"
CCCn1nccc1-c1ccc2c(c1)CN1CCC(O)C1=[NH+]2,"[-0.323559, -0.097653, -0.056743, 0.150322, -0.444456, 0.001239, -0.282819, 0.086673, 0.044176, -0.122613, -0.167636, 0.177376, 0.003275, -0.163078, -0.049654, -0.036127, -0.029404, -0.206808, 0.191641, -0.605611, 0.314723, -0.332167, 0.103072, 0.103072, 0.103072, 0.076202, 0.076202, 0.091957, 0.091957, 0.129568, 0.158613, 0.129989, 0.151243, 0.140422, 0.112233, 0.112233, 0.102297, 0.102297, 0.113183, 0.113183, 0.096706, 0.452767, 0.388637]"
[O-]C(=O)C(=C)[C@H]1C[C@@]2(O)C(C)=CC(=O)[C@@H]2[C@@H](C)CC1,"[-0.823263, 0.706783, -0.832096, -0.008912, -0.399982, 0.02661, -0.239142, 0.282174, -0.577678, 0.17316, -0.37592, -0.338612, 0.505741, -0.582615, -0.235231, 0.078514, -0.360293, -0.158027, -0.144748, 0.144313, 0.147974, 0.061775, 0.099534, 0.088615, 0.423778, 0.145666, 0.132935, 0.132324, 0.159752, 0.11812, 0.051898, 0.096106, 0.106347, 0.103452, 0.074085, 0.06802, 0.077122, 0.071723]"
COC(=O)C1([NH+]2CC[NH2+]CC2)CCCCCCC1,"[-0.139684, -0.192166, 0.547816, -0.545288, 0.090315, -0.057018, -0.085512, -0.035747, -0.193585, -0.035747, -0.085512, -0.220355, -0.10991, -0.138279, -0.127619, -0.138279, -0.10991, -0.220355, 0.122071, 0.122071, 0.122071, 0.338521, 0.14875, 0.14875, 0.135943, 0.135943, 0.379143, 0.379143, 0.135943, 0.135943, 0.14875, 0.14875, 0.115493, 0.115493, 0.075958, 0.075958, 0.07217, 0.07217, 0.070281, 0.070281, 0.07217, 0.07217, 0.075958, 0.075958, 0.115493, 0.115493]"
CCC(O)(CC[NH3+])c1ccc(Br)cc1,"[-0.313723, -0.160842, 0.31743, -0.616169, -0.273588, 0.066688, -0.441274, 0.008875, -0.104921, -0.143891, 0.108056, -0.15772, -0.144406, -0.117624, 0.100566, 0.100566, 0.100566, 0.08419, 0.08419, 0.433691, 0.106587, 0.106587, 0.087098, 0.087098, 0.396451, 0.396451, 0.396451, 0.117089, 0.12922, 0.12922, 0.117089]"
NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,"[-0.676243, 0.613626, -0.733515, -0.046346, -0.101546, -0.073969, -0.116629, 0.080772, -0.10242, 0.476766, -0.607316, -0.177361, 0.130371, -0.182306, -0.118267, -0.129362, -0.118267, -0.182306, -0.084561, 0.366484, 0.366484, 0.115623, 0.122958, 0.130907, 0.055426, 0.083336, 0.083336, 0.071561, 0.071561, 0.069559, 0.069559, 0.071561, 0.071561, 0.083336, 0.083336, 0.116145, 0.116145]"
CC(CO)(CO)C(=O)NCC1(c2ccc(F)cc2)CCOCC1,"[-0.375151, -0.014912, 0.086874, -0.607591, 0.086874, -0.607591, 0.544814, -0.710383, -0.377637, -0.039489, 0.097785, 0.030556, -0.108744, -0.230979, 0.289407, -0.1748, -0.230979, -0.108744, -0.224067, 0.082573, -0.355931, 0.082573, -0.224067, 0.125347, 0.125347, 0.125347, 0.066891, 0.066891, 0.42135, 0.066891, 0.066891, 0.42135, 0.329998, 0.077769, 0.077769, 0.111906, 0.144583, 0.144583, 0.111906, 0.092846, 0.092846, 0.058353, 0.058353, 0.058353, 0.058353, 0.092846, 0.092846]"
Fc1c(O[C@@H](c2occ(C)n2)[C@H]2OCC[NH2+]C2)c(F)ccc1,"[-0.134803, 0.215709, 0.020214, -0.212861, 0.039682, 0.343479, -0.177788, -0.088794, 0.225592, -0.38291, -0.543725, 0.123535, -0.322759, 0.028638, -0.053258, -0.189395, -0.072349, 0.198722, -0.12652, -0.235287, -0.061869, -0.241015, 0.13713, 0.161704, 0.131486, 0.132365, 0.136525, 0.081179, 0.103505, 0.083077, 0.120411, 0.123092, 0.372163, 0.392134, 0.113078, 0.132696, 0.154467, 0.123211, 0.149542]"
COCC(=O)N1c2ncnn2C(c2ccccc2)CC1c1ccccc1,"[-0.128756, -0.278302, -0.091779, 0.559609, -0.597376, -0.23334, 0.391836, -0.557522, 0.171918, -0.38647, 0.046256, 0.080972, 0.044215, -0.143438, -0.090688, -0.101749, -0.090968, -0.147271, -0.23792, 0.09257, 0.031789, -0.140758, -0.08545, -0.102605, -0.088829, -0.147672, 0.093526, 0.108999, 0.094125, 0.120611, 0.102664, 0.146968, 0.093418, 0.115757, 0.111293, 0.109258, 0.109415, 0.116879, 0.109756, 0.135886, 0.099256, 0.11747, 0.108554, 0.107014, 0.110235, 0.120646]"
C#CCC(OC(=O)c1cc(C)[nH]c(=O)c1)c1ccccn1,"[-0.414226, 0.029215, -0.171294, 0.140303, -0.28728, 0.614689, -0.561725, 0.038636, -0.296203, 0.353904, -0.422262, -0.350262, 0.586856, -0.74053, -0.296081, 0.199894, -0.166782, -0.025046, -0.143005, 0.109328, -0.444058, 0.281766, 0.134697, 0.134697, 0.081178, 0.150003, 0.148231, 0.148231, 0.148231, 0.376387, 0.157763, 0.13418, 0.125626, 0.129902, 0.095038]"
[O-]C(=O)/C=C(\C=C\[C@@]1(O)C(C)(C)CCC[C@H]1C)C,"[-0.829328, 0.767742, -0.842993, -0.380398, 0.174597, -0.167361, -0.140853, 0.265625, -0.616098, 0.161596, -0.381641, -0.362357, -0.179607, -0.113357, -0.156234, -0.002194, -0.353555, -0.367958, 0.144914, 0.093438, 0.102559, 0.405275, 0.102804, 0.107863, 0.106996, 0.100118, 0.104908, 0.103227, 0.069616, 0.078747, 0.064854, 0.067781, 0.063291, 0.07268, 0.064732, 0.106601, 0.105953, 0.102188, 0.118531, 0.119483, 0.117815]"
OC1(c2ccccc2)CCn2nnc3cccc1c23,"[-0.628605, 0.296414, 0.004486, -0.133459, -0.093674, -0.108479, -0.093674, -0.133459, -0.249153, -0.035802, 0.128187, -0.167608, -0.364296, 0.133796, -0.140965, -0.094126, -0.109061, -0.032642, 0.034241, 0.434646, 0.109276, 0.106745, 0.107151, 0.106745, 0.109276, 0.117688, 0.117688, 0.106981, 0.106981, 0.134203, 0.113764, 0.116731]"
S(=O)(=O)(NC(C([O-])=O)CC([O-])=O)CP([O-])([O-])=O,"[1.277671, -0.631766, -0.631706, -0.597327, 0.080545, 0.654344, -0.750131, -0.764317, -0.280714, 0.710016, -0.765974, -0.816669, -0.56509, 1.400055, -0.970597, -1.010568, -0.991154, 0.256026, 0.072052, 0.052535, 0.041489, 0.114598, 0.116682]"
CC(C[NH3+])C[NH2+]Cc1ccc(S(C)(=O)=O)cc1,"[-0.377136, 0.013686, -0.007857, -0.438759, -0.052545, -0.1889, -0.069743, 0.086357, -0.131362, -0.0769, -0.116772, 1.216406, -0.562847, -0.690727, -0.690727, -0.0769, -0.131362, 0.121052, 0.121052, 0.121052, 0.048357, 0.115351, 0.115351, 0.395567, 0.395567, 0.395567, 0.120249, 0.120249, 0.368178, 0.368178, 0.135457, 0.135457, 0.1494, 0.135894, 0.216272, 0.216272, 0.216272, 0.135894, 0.1494]"
Cc1cc(=O)oc2c3c(ccc12)OCN(c1cccnc1)C3,"[-0.388801, 0.251069, -0.385148, 0.638397, -0.66889, -0.245043, 0.232119, -0.148186, 0.256393, -0.222198, -0.079455, -0.108687, -0.271465, 0.141344, -0.216225, 0.147473, -0.144066, -0.1183, 0.067521, -0.416072, 0.008705, -0.037266, 0.142436, 0.142436, 0.142436, 0.170777, 0.148059, 0.127252, 0.092459, 0.092459, 0.131908, 0.12585, 0.088606, 0.110654, 0.095727, 0.095727]"
O=C1CCC2(C(F)(F)F)Sc3ccccc3N12,"[-0.575993, 0.595444, -0.275713, -0.170841, 0.034217, 0.687825, -0.234697, -0.234697, -0.234697, -0.055713, -0.01303, -0.127366, -0.101646, -0.09441, -0.169996, 0.15275, -0.231878, 0.152635, 0.152635, 0.124591, 0.124591, 0.132745, 0.116332, 0.114518, 0.132395]"
COC(=O)C(c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C,"[-0.12419, -0.250585, 0.582182, -0.567253, -0.044249, -0.027429, -0.240941, 0.287534, -0.166705, -0.197803, -0.182104, 0.220632, -0.14212, -0.265167, -0.211102, 1.187312, -0.615528, -0.615528, -0.224802, -0.213407, -0.213407, 0.115305, 0.115305, 0.115305, 0.153822, 0.162027, 0.158099, 0.155334, 0.117795, 0.117795, 0.117795, 0.116013, 0.116013, 0.116013, 0.116013, 0.116013, 0.116013]"
CC1(c2ccccc2)N=C(N)C(c2ccccc2)=N1,"[-0.409333, 0.395573, 0.030751, -0.131159, -0.099326, -0.111048, -0.099326, -0.131159, -0.652181, 0.403932, -0.644748, 0.168595, 0.030452, -0.123024, -0.091701, -0.090235, -0.091701, -0.123024, -0.467726, 0.131145, 0.131145, 0.131145, 0.099456, 0.10848, 0.106562, 0.10848, 0.099456, 0.372356, 0.372356, 0.116923, 0.114766, 0.112428, 0.114766, 0.116923]"
CC(C)(O)Cn1ccnc1-c1cccc(C(F)(F)F)c1,"[-0.433955, 0.422529, -0.433955, -0.619625, -0.148165, 0.014285, -0.122117, -0.030786, -0.557503, 0.245589, 0.018802, -0.104438, -0.074716, -0.087648, -0.128585, 0.761156, -0.255729, -0.255729, -0.255729, -0.114156, 0.126496, 0.126496, 0.126496, 0.126496, 0.126496, 0.126496, 0.413124, 0.109291, 0.109291, 0.148553, 0.125828, 0.113457, 0.123008, 0.129144, 0.129807]"
Cc1cccc2c1NC(c1ccccc1Br)NC2=O,"[-0.361041, 0.049149, -0.125318, -0.150962, -0.089712, -0.184956, 0.196231, -0.429977, 0.286543, -0.02198, -0.113345, -0.093487, -0.071438, -0.144639, 0.084325, -0.123972, -0.464329, 0.583516, -0.720372, 0.121744, 0.121744, 0.121744, 0.113678, 0.108104, 0.109022, 0.326312, 0.036207, 0.121215, 0.113346, 0.117561, 0.130532, 0.354554]"
CCC(C)N(C)C(=O)C1CCC2(CN(c3nncs3)C2)O1,"[-0.320232, -0.13024, 0.158391, -0.386229, -0.138403, -0.228883, 0.445919, -0.64131, 0.097843, -0.173676, -0.20513, 0.303306, -0.12312, -0.121521, 0.26388, -0.40273, -0.263717, -0.009869, 0.032731, -0.12312, -0.358989, 0.102406, 0.102406, 0.102406, 0.076707, 0.076707, 0.054841, 0.117023, 0.117023, 0.117023, 0.116019, 0.116019, 0.116019, 0.082372, 0.102295, 0.102295, 0.108786, 0.108786, 0.105354, 0.105354, 0.184542, 0.105354, 0.105354]"
[NH3+]CC(COc1ccccc1F)c1cccc(F)c1,"[-0.432125, 0.02843, -0.085096, 0.024132, -0.297021, 0.136966, -0.178869, -0.093222, -0.084806, -0.213165, 0.191024, -0.143668, 0.097664, -0.183228, -0.050388, -0.243471, 0.311191, -0.174494, -0.284991, 0.393851, 0.393851, 0.393851, 0.103001, 0.103001, 0.101921, 0.084654, 0.084654, 0.133678, 0.106819, 0.111715, 0.144059, 0.114524, 0.112211, 0.143825, 0.149523]"
Cc1cccc(C)c1N1C(=O)C(C)(C)CS1(=O)=O,"[-0.373651, 0.107113, -0.170416, -0.069249, -0.171092, 0.107308, -0.371641, 0.055621, -0.351365, 0.504755, -0.579928, 0.153209, -0.379524, -0.379567, -0.389809, 1.222522, -0.597537, -0.594656, 0.125144, 0.125144, 0.125144, 0.118649, 0.112539, 0.118649, 0.125144, 0.125144, 0.125144, 0.127959, 0.127959, 0.127959, 0.127959, 0.127959, 0.127959, 0.204726, 0.204726]"
ClCCN(P1(O)=NCCC(C)O1)CCCl,"[-0.185572, -0.051678, -0.003773, -0.393526, 1.206718, -0.618424, -0.790481, 0.102186, -0.246961, 0.290878, -0.392151, -0.465261, -0.002483, -0.061793, -0.158936, 0.106075, 0.090494, 0.092465, 0.071964, 0.406275, 0.030595, 0.061239, 0.085406, 0.098035, 0.030465, 0.105013, 0.120072, 0.117216, 0.070383, 0.100456, 0.091041, 0.094062]"
CC(=O)C(C)n1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O,"[-0.477964, 0.54584, -0.566061, 0.058584, -0.374541, -0.27149, 0.4921, -0.611047, -0.176845, 0.288533, -0.603351, 0.353073, -0.033773, -0.209957, 0.074995, -0.376926, 0.094885, -0.368954, -0.04828, -0.118453, -0.196294, 0.593389, -0.627312, 0.163089, 0.163089, 0.163089, 0.122728, 0.12657, 0.12657, 0.12657, 0.130441, 0.130441, 0.130441, 0.136271, 0.136271, 0.136271, 0.13189, 0.13189, 0.13189, 0.124113, 0.124113, 0.124113]"
N#CC(Cc1c(F)cccc1Cl)[NH+]1CCCC1,"[-0.438156, 0.302403, 0.06293, -0.219015, -0.078783, 0.263582, -0.147327, -0.236186, -0.035077, -0.18569, 0.122961, -0.094064, -0.027334, -0.025456, -0.139291, -0.141479, -0.046794, 0.157249, 0.137723, 0.137723, 0.155034, 0.128061, 0.137622, 0.349904, 0.117864, 0.117864, 0.097001, 0.097001, 0.097001, 0.097001, 0.117864, 0.117864]"
Cc1ccc(NCc2nnc(SCc3ccccc3)n2N)cc1,"[-0.36979, 0.121322, -0.15318, -0.21501, 0.217444, -0.422716, -0.053596, 0.253399, -0.395331, -0.388485, 0.181552, -0.056256, -0.175511, 0.104122, -0.148515, -0.09289, -0.101782, -0.09289, -0.148515, 0.111742, -0.575743, -0.21501, -0.15318, 0.113468, 0.113468, 0.113468, 0.111248, 0.124111, 0.278248, 0.090741, 0.090741, 0.122439, 0.122439, 0.116392, 0.109951, 0.109405, 0.109951, 0.116392, 0.345502, 0.345502, 0.124111, 0.111248]"
Cc1nn(CC(C)C)c(N)c1I,"[-0.381565, 0.246799, -0.510077, 0.072239, -0.080651, 0.104404, -0.360832, -0.360832, 0.30752, -0.691183, -0.278806, -0.052578, 0.129981, 0.129981, 0.129981, 0.096276, 0.096276, 0.04926, 0.105659, 0.105659, 0.105659, 0.105659, 0.105659, 0.105659, 0.359928, 0.359928]"
O=C(OC)c1nc(-c2ccc(C)cc2)oc1N(C)C,"[-0.618163, 0.58068, -0.278319, -0.119385, -0.157748, -0.483913, 0.359236, -0.029641, -0.103119, -0.160979, 0.172737, -0.378377, -0.160979, -0.103119, -0.227219, 0.32195, -0.0291, -0.22885, -0.22885, 0.109181, 0.109181, 0.109181, 0.114113, 0.118444, 0.121939, 0.121939, 0.121939, 0.118444, 0.114113, 0.119114, 0.119114, 0.119114, 0.119114, 0.119114, 0.119114]"
Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)NC1CC1)cn2C,"[-0.38693, 0.287564, -0.432645, 0.051251, 0.103567, -0.122472, -0.213863, 0.308662, -0.164242, -0.213863, -0.122472, 0.199379, -0.265528, 0.444731, -0.657734, -0.273402, 0.580274, -0.698084, -0.40784, 0.154321, -0.261925, -0.261925, 0.030363, 0.047156, -0.236848, 0.137063, 0.137063, 0.137063, 0.144624, 0.159109, 0.159109, 0.144624, 0.356746, 0.078937, 0.122942, 0.122942, 0.122942, 0.122942, 0.168788, 0.132536, 0.132536, 0.132536]"
FC(F)(F)[C@@]1(O)N(C(=O)c2cnccc2)N=C(CC)C1,"[-0.232746, 0.659085, -0.232746, -0.232746, 0.271158, -0.596598, -0.119822, 0.494816, -0.574699, -0.09104, 0.104945, -0.410396, 0.130062, -0.136452, -0.036902, -0.278767, 0.279271, -0.143029, -0.318751, -0.315369, 0.444306, 0.106604, 0.099073, 0.138757, 0.134112, 0.109034, 0.109034, 0.105074, 0.105074, 0.105074, 0.162292, 0.162292]"
CC(C)(C)N(C(=O)[O-])C1(C(F)(F)F)CCCNC1=O,"[-0.411544, 0.377276, -0.411544, -0.411544, -0.387607, 0.81496, -0.800823, -0.840613, -0.01394, 0.721658, -0.246939, -0.246939, -0.246939, -0.183272, -0.156246, 0.031443, -0.39109, 0.5081, -0.670731, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.100075, 0.100075, 0.093104, 0.093104, 0.074449, 0.074449, 0.367548]"
O(c1cc2c(cc1)C1[N+](C)(CC2)CCc2c1cccc2)C,"[-0.246839, 0.275106, -0.275888, 0.094168, -0.043399, -0.091241, -0.248984, 0.024884, 0.161997, -0.283442, -0.070773, -0.192644, -0.068076, -0.196287, 0.069417, -0.013791, -0.129428, -0.103094, -0.089122, -0.14634, -0.127882, 0.137567, 0.104145, 0.133285, 0.124915, 0.150412, 0.148925, 0.154739, 0.118443, 0.132236, 0.113513, 0.126083, 0.129512, 0.120299, 0.128288, 0.103768, 0.12165, 0.111321, 0.106881, 0.116322, 0.102776, 0.113419, 0.103161]"
Cc1nn(-c2ccccc2)c2c1-c1nc(C#N)c(C#N)nc1C(C)(C)C2,"[-0.389982, 0.281845, -0.438056, 0.110856, 0.14014, -0.166917, -0.077839, -0.0994, -0.077839, -0.166917, 0.154853, -0.207724, 0.217951, -0.299103, 0.13824, 0.280635, -0.409868, 0.116107, 0.2791, -0.425935, -0.303035, 0.169982, 0.187536, -0.384841, -0.384841, -0.255486, 0.136902, 0.136902, 0.136902, 0.131201, 0.118225, 0.1121, 0.118225, 0.131201, 0.121721, 0.121721, 0.121721, 0.121721, 0.121721, 0.121721, 0.129274, 0.129274]"
Clc1c(CSc2[nH]c(=O)c(C(=O)N)c3c2CCCC3)cccc1,"[-0.119358, 0.100847, 0.048669, -0.177008, -0.103232, 0.181351, -0.335936, 0.551664, -0.70524, -0.300454, 0.645442, -0.710533, -0.699757, 0.165339, -0.053503, -0.159347, -0.117828, -0.125023, -0.163735, -0.124325, -0.105654, -0.073993, -0.160717, 0.123726, 0.123726, 0.370595, 0.385335, 0.385335, 0.076006, 0.076006, 0.078842, 0.078842, 0.077458, 0.077458, 0.100401, 0.100401, 0.120952, 0.115077, 0.11857, 0.133601]"
CCC(CC)C(C)NS(=O)(=O)C1CC[NH2+]CC1,"[-0.324257, -0.103829, -0.033637, -0.103829, -0.324257, 0.197583, -0.395577, -0.565946, 1.226908, -0.671695, -0.671695, -0.150749, -0.177187, 0.00198, -0.206718, 0.00198, -0.177187, 0.099783, 0.099783, 0.099783, 0.070265, 0.070265, 0.059507, 0.070265, 0.070265, 0.099783, 0.099783, 0.099783, 0.044578, 0.114057, 0.114057, 0.114057, 0.351645, 0.155229, 0.10865, 0.10865, 0.113263, 0.113263, 0.378784, 0.378784, 0.113263, 0.113263, 0.10865, 0.10865]"
S1C=C2N=C(N3CC[NH+](C)CC3)c3c(cccc3)N=C2C1,"[-0.037007, -0.215108, 0.116758, -0.460146, 0.342427, -0.19037, -0.062627, -0.068514, 0.037297, -0.241801, -0.068506, -0.053181, -0.092346, 0.221632, -0.167976, -0.066945, -0.101557, -0.100884, -0.474458, 0.286953, -0.231938, 0.184715, 0.108251, 0.096857, 0.125323, 0.130693, 0.340794, 0.141864, 0.14024, 0.14627, 0.126819, 0.132083, 0.08545, 0.102579, 0.117605, 0.116601, 0.116104, 0.114514, 0.146314, 0.155222]"
Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,"[-0.381911, 0.242156, -0.49838, 0.092935, 0.146281, -0.168903, -0.079417, -0.106585, -0.079417, -0.168903, 0.128363, -0.21522, 0.275525, -0.654579, -0.270467, 0.246708, -0.386417, -0.386417, -0.24483, 0.129461, 0.129461, 0.129461, 0.124458, 0.113404, 0.110101, 0.113404, 0.124458, 0.047751, 0.429966, 0.093915, 0.093915, 0.109968, 0.109968, 0.109968, 0.109968, 0.109968, 0.109968, 0.104955, 0.104955]"
S1CN(CCCC[NH+]2CCN(c3cc(C)ccc3)CC2)C(=O)C1,"[-0.126847, -0.048304, -0.13747, -0.02204, -0.151288, -0.152187, -0.036664, -0.006276, -0.066104, -0.057191, -0.22066, 0.179864, -0.269745, 0.178941, -0.371469, -0.206244, -0.073399, -0.22308, -0.053727, -0.065181, 0.56041, -0.668108, -0.285408, 0.111166, 0.101873, 0.093624, 0.086288, 0.088881, 0.088781, 0.089668, 0.101927, 0.106469, 0.117512, 0.330192, 0.119916, 0.13125, 0.082741, 0.107883, 0.118378, 0.118898, 0.117768, 0.118178, 0.109169, 0.104797, 0.123916, 0.109667, 0.081189, 0.121007, 0.124767, 0.1608, 0.155474]"
COc1cccc(OCC(C)CC(=O)[O-])c1OC,"[-0.128314, -0.227215, 0.180181, -0.268261, -0.057357, -0.269312, 0.181755, -0.2413, 0.026162, 0.07218, -0.362553, -0.31982, 0.752168, -0.841344, -0.858831, 0.013413, -0.271635, -0.125862, 0.107213, 0.107213, 0.107213, 0.128062, 0.114959, 0.128566, 0.074765, 0.074765, 0.056566, 0.108709, 0.108709, 0.108709, 0.109112, 0.109112, 0.100757, 0.100757, 0.100757]"
[NH3+]C(Nc1nccs1)c1cccc2ccccc12,"[-0.484558, 0.282611, -0.426667, 0.339851, -0.527676, 0.049053, -0.255842, 0.024565, -0.067766, -0.115738, -0.095442, -0.137415, 0.067924, -0.137415, -0.098547, -0.087629, -0.155267, 0.027902, 0.406665, 0.406665, 0.406665, 0.095895, 0.364974, 0.121453, 0.176161, 0.119235, 0.11556, 0.117749, 0.117749, 0.112547, 0.112428, 0.12431]"
Cc1cc2c(c(C(O)C(C)(C)[NH3+])c1)OCCCC2,"[-0.370858, 0.141108, -0.212141, -7.7e-05, 0.137253, -0.072863, 0.151559, -0.598866, 0.328664, -0.423291, -0.423291, -0.514476, -0.190658, -0.237435, 0.064976, -0.168255, -0.115653, -0.152946, 0.115601, 0.115601, 0.115601, 0.110213, 0.056256, 0.433329, 0.130126, 0.130126, 0.130126, 0.130126, 0.130126, 0.130126, 0.403865, 0.403865, 0.403865, 0.106107, 0.066141, 0.066141, 0.079788, 0.079788, 0.073977, 0.073977, 0.086193, 0.086193]"
Cc1cc(C)c(N2CCCCS2(=O)=O)c(Cl)c1,"[-0.375445, 0.19809, -0.231275, 0.124898, -0.368039, 0.037796, -0.322199, -0.006108, -0.162325, -0.094725, -0.324588, 1.220064, -0.67553, -0.67553, 0.090387, -0.10358, -0.235319, 0.124583, 0.124583, 0.124583, 0.122445, 0.12492, 0.12492, 0.12492, 0.078786, 0.078786, 0.094952, 0.094952, 0.096273, 0.096273, 0.177173, 0.177173, 0.138102]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1ccccc1F,"[-0.166633, -0.353814, 0.570354, -0.727888, -0.161048, -0.208977, 0.176007, -0.175669, -0.054938, -0.116248, -0.072038, -0.147645, 0.509489, -0.674161, -0.15692, -0.206035, 0.169016, -0.109686, -0.098687, -0.113478, -0.066436, -0.233231, 0.263061, -0.15021, 0.104524, 0.104524, 0.104524, 0.360373, 0.123425, 0.123425, 0.123254, 0.1131, 0.115298, 0.110449, 0.118996, 0.118996, 0.118996, 0.083006, 0.105837, 0.111215, 0.116638, 0.149234]"
N#Cc1cccnc1S(=O)CC1CC[NH2+]CC1,"[-0.480023, 0.322287, -0.009218, -0.035857, -0.12391, 0.129497, -0.3217, 0.097889, 0.569092, -0.688339, -0.287291, 0.06065, -0.188386, 0.004836, -0.190526, 0.004836, -0.188386, 0.170919, 0.154157, 0.120686, 0.134735, 0.134735, 0.062578, 0.099457, 0.099457, 0.103438, 0.103438, 0.367582, 0.367582, 0.103438, 0.103438, 0.099457, 0.099457]"
O=C(O[NH+]=Cc1ccc(O)cc1)CCC1CCCCC1,"[-0.512322, 0.628184, -0.171819, -0.032394, 0.126263, -0.02122, -0.063558, -0.239695, 0.389071, -0.523919, -0.229068, -0.066425, -0.287392, -0.142559, 0.035852, -0.162411, -0.12274, -0.123321, -0.123502, -0.158429, 0.360638, 0.190455, 0.144495, 0.165887, 0.484196, 0.149641, 0.142947, 0.128073, 0.153902, 0.07604, 0.081488, 0.052196, 0.073253, 0.069465, 0.065888, 0.064326, 0.065699, 0.062712, 0.066026, 0.062862, 0.067929, 0.07329]"
CCOC(=O)c1cnn2c(Cl)c(C)c(Cl)nc12,"[-0.363629, 0.121884, -0.283608, 0.636469, -0.642703, -0.276843, 0.073549, -0.350886, 0.093001, 0.190332, -0.006358, -0.017125, -0.358388, 0.294352, -0.061019, -0.439174, 0.31854, 0.118148, 0.118148, 0.118148, 0.070732, 0.070732, 0.160678, 0.13834, 0.13834, 0.13834]"
c1ccc2oc(NC3=NC[NH+](CC4CCCO4)CN3)nc2c1,"[-0.114007, -0.100197, -0.196628, 0.175383, -0.251389, 0.576314, -0.451773, 0.549088, -0.610296, 0.12588, -0.057175, -0.129886, 0.189644, -0.186983, -0.150343, 0.071145, -0.349088, 0.11783, -0.463408, -0.600629, 0.147258, -0.159337, 0.112517, 0.113634, 0.14705, 0.393858, 0.115316, 0.115316, 0.340923, 0.131466, 0.131466, 0.067157, 0.094803, 0.094803, 0.084765, 0.084765, 0.058044, 0.058044, 0.111338, 0.111338, 0.370631, 0.13136]"
CC(c1ccc(F)cc1)N(C)S(=O)(=O)c1ccnn1C,"[-0.384505, 0.154828, 0.026786, -0.102739, -0.230296, 0.291869, -0.173335, -0.230296, -0.102739, -0.293742, -0.221065, 1.140311, -0.616241, -0.616241, -0.111073, -0.197791, 0.008425, -0.351742, 0.247465, -0.267321, 0.122145, 0.122145, 0.122145, 0.057059, 0.114276, 0.147221, 0.147221, 0.114276, 0.116228, 0.116228, 0.116228, 0.167948, 0.146795, 0.139845, 0.139845, 0.139845]"
Clc1c(/C=C/c2onc(C)c2[N+](=O)[O-])nn(C)c1,"[-0.057411, 0.004166, 0.112087, -0.027603, -0.200277, 0.261316, -0.043975, -0.314273, 0.277079, -0.396004, -0.155278, 0.63225, -0.433629, -0.429364, -0.4087, 0.270174, -0.268702, -0.152988, 0.137273, 0.126018, 0.149022, 0.154415, 0.153816, 0.133029, 0.152436, 0.137309, 0.187814]"
O=C(Nc1ccc(C2=N[C@@H](CC(C)C)CO2)cc1)C,"[-0.709586, 0.681614, -0.427126, 0.259532, -0.201483, -0.078904, -0.05583, 0.421767, -0.610519, 0.155209, -0.219395, 0.130917, -0.364293, -0.364293, 0.009698, -0.29813, -0.078904, -0.201483, -0.488397, 0.369823, 0.138867, 0.113697, 0.062315, 0.084602, 0.084602, 0.039666, 0.103098, 0.103098, 0.103098, 0.103098, 0.103098, 0.103098, 0.08641, 0.08641, 0.113697, 0.138867, 0.167354, 0.167354, 0.167354]"
[O-]C(=O)[C@]1(O)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@@H](O)C2)CC1,"[-0.80088, 0.646075, -0.811922, 0.169672, -0.623231, 0.096646, -0.379231, -0.038177, -0.024008, -0.099766, 0.121326, -0.368149, 0.155815, -0.321645, 0.514763, -0.665243, -0.268319, -0.029244, -0.175412, -0.148653, 0.255533, -0.567624, -0.250609, -0.156111, -0.190049, 0.395078, 0.116945, 0.113073, 0.112718, 0.059298, 0.059712, 0.06175, 0.117857, 0.113507, 0.12279, 0.133211, 0.131195, 0.110618, 0.094625, 0.097964, 0.081402, 0.086054, 0.018708, 0.419777, 0.085493, 0.090977, 0.076487, 0.08022, 0.08448, 0.094505]"
[O-][N+](=O)c1oc(/C=C/C(=O)NC[C@@H](O)C[N@H+]2[C@H](C)[C@@H]2C)cc1,"[-0.446314, 0.567215, -0.444487, 0.154124, -0.188766, 0.289053, -0.145879, -0.177599, 0.603639, -0.716424, -0.373315, -0.065656, 0.20569, -0.604661, -0.100076, -0.062131, 0.092302, -0.368188, 0.085894, -0.371219, -0.222144, -0.145299, 0.165306, 0.17272, 0.348303, 0.091757, 0.09469, 0.082108, 0.444527, 0.12188, 0.124725, 0.349465, 0.117878, 0.128451, 0.136792, 0.12939, 0.135221, 0.130255, 0.137616, 0.127537, 0.19308, 0.202542]"
Nc1nc(-c2ccccc2C(=O)[O-])c(Br)c(=O)[nH]1,"[-0.675107, 0.636709, -0.622846, 0.289826, 0.014029, -0.135459, -0.081931, -0.097941, -0.094185, -0.086838, 0.681502, -0.83897, -0.763073, -0.211128, -0.100035, 0.566533, -0.703238, -0.443752, 0.400714, 0.400714, 0.121197, 0.114414, 0.11256, 0.110081, 0.406221]"
CCN(CC(O)COc1ccccc1Cl)S(=O)(=O)[O-],"[-0.361199, 0.034279, -0.372009, -0.072392, 0.215119, -0.624591, -0.032548, -0.241499, 0.205703, -0.223055, -0.079085, -0.1182, -0.146156, 0.039275, -0.124659, 1.362103, -0.764026, -0.764026, -0.770522, 0.11418, 0.11418, 0.11418, 0.08188, 0.08188, 0.089978, 0.089978, 0.0511, 0.421004, 0.090468, 0.090468, 0.140635, 0.113224, 0.113031, 0.1313]"
O=C1CN(C(=O)C#Cc2ccccc2)C2CCCCC2N1,"[-0.712241, 0.598297, -0.162769, -0.145538, 0.574818, -0.672162, -0.245347, 0.003513, 0.100638, -0.115472, -0.096007, -0.072932, -0.096007, -0.115472, 0.056603, -0.193643, -0.12001, -0.122824, -0.176838, 0.12598, -0.430979, 0.131179, 0.131179, 0.120526, 0.11954, 0.115753, 0.11954, 0.120526, 0.064896, 0.087533, 0.087533, 0.074909, 0.074909, 0.076106, 0.076106, 0.093963, 0.093963, 0.060522, 0.369709]"
CC(=O)Oc1c2c(c(O)c3c(=O)n4c(nc13)CCCC4)CCCC2,"[-0.51435, 0.7279, -0.621571, -0.291529, 0.079287, 0.026554, -0.07674, 0.285572, -0.507406, -0.250012, 0.542952, -0.642593, -0.170517, 0.402307, -0.497714, 0.15606, -0.23101, -0.104478, -0.148232, -0.014084, -0.156204, -0.116941, -0.120598, -0.15168, 0.172625, 0.172625, 0.172625, 0.441709, 0.118705, 0.118705, 0.079775, 0.079775, 0.087484, 0.087484, 0.091508, 0.091508, 0.093452, 0.093452, 0.075802, 0.075802, 0.075802, 0.075802, 0.095195, 0.095195]"
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccoc12,"[-0.2363, 0.035335, 0.014048, -0.258399, 0.582467, -0.687016, -0.389306, -0.002591, 0.063015, -0.122081, -0.158303, 0.149375, -0.155037, -0.158303, -0.122081, 0.423805, -0.67507, -0.183467, -0.19928, 0.031231, -0.17225, 0.290018, 0.138827, 0.138827, 0.138827, 0.160773, 0.343664, 0.088432, 0.088432, 0.12127, 0.133414, 0.133414, 0.12127, 0.165423, 0.157618]"
CCC1Oc2ccc(N)cc2N=C1N(C)c1ccccc1,"[-0.312543, -0.140065, 0.105732, -0.288349, 0.133674, -0.191905, -0.241184, 0.285177, -0.739671, -0.311663, 0.143724, -0.557984, 0.310636, -0.124298, -0.2082, 0.152589, -0.166713, -0.081264, -0.100462, -0.081264, -0.166713, 0.102943, 0.102943, 0.102943, 0.085782, 0.085782, 0.077564, 0.130405, 0.121693, 0.349718, 0.349718, 0.13428, 0.112239, 0.112239, 0.112239, 0.132571, 0.111894, 0.111329, 0.111894, 0.132571]"
Cc1cc(Sc2cc(C)nc3ncnn23)n2ncnc2n1,"[-0.424272, 0.40858, -0.285994, 0.169636, 0.017094, 0.169636, -0.285994, 0.40858, -0.424272, -0.49331, 0.450348, -0.573974, 0.224539, -0.358598, 0.076143, 0.076143, -0.358598, 0.224539, -0.573974, 0.450348, -0.49331, 0.149058, 0.149058, 0.149058, 0.190874, 0.190874, 0.149058, 0.149058, 0.149058, 0.160307, 0.160307]"
COc1c(F)cccc1I,"[-0.120241, -0.201589, 0.117016, 0.186307, -0.141979, -0.209096, -0.08189, -0.132086, -0.040801, -0.084222, 0.10475, 0.10475, 0.10475, 0.14966, 0.119602, 0.125068]"
CCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C,"[-0.357034, 0.053162, -0.28783, 0.620605, -0.703795, -0.354647, 0.197365, -0.186788, -0.0782, -0.169567, 0.174185, -0.373751, -0.236285, 0.513667, -0.463341, -0.657189, -0.320574, 0.332627, -0.415859, -0.415859, 0.110984, 0.110984, 0.110984, 0.071399, 0.071399, 0.130537, 0.106835, 0.112578, 0.120108, 0.120108, 0.120108, 0.128303, 0.135569, 0.135569, 0.135569, 0.424597, 0.119529, 0.119529, 0.12407, 0.12407, 0.12407, 0.12407, 0.12407, 0.12407]"
CCN(C(=O)CC(C#N)(CC)CC)c1ccccc1,"[-0.355554, 0.018378, -0.191875, 0.542462, -0.636135, -0.336369, 0.120833, 0.364266, -0.58611, -0.127518, -0.327644, -0.127518, -0.327644, 0.170404, -0.176434, -0.085718, -0.106587, -0.085718, -0.176434, 0.115277, 0.115277, 0.115277, 0.089077, 0.089077, 0.146364, 0.146364, 0.0928, 0.0928, 0.108679, 0.108679, 0.108679, 0.0928, 0.0928, 0.108679, 0.108679, 0.108679, 0.128763, 0.111975, 0.109449, 0.111975, 0.128763]"
Cc1ccc(C(NC(=O)Cn2ncc(=O)c(Cl)c2O)C2CC2)cc1,"[-0.376349, 0.155198, -0.161165, -0.143371, 0.039768, 0.113007, -0.424944, 0.584707, -0.687832, -0.199944, 0.06555, -0.21472, -0.052981, 0.388825, -0.653884, -0.171263, -0.045314, 0.358753, -0.448552, -0.063203, -0.23346, -0.23346, -0.143371, -0.161165, 0.118089, 0.118089, 0.118089, 0.11096, 0.120155, 0.085261, 0.336665, 0.164353, 0.164353, 0.1446, 0.468149, 0.089343, 0.109987, 0.109987, 0.109987, 0.109987, 0.120155, 0.11096]"
Nc1c(F)cc(Cl)cc1I,"[-0.667079, 0.151621, 0.20722, -0.137998, -0.285878, 0.157434, -0.140335, -0.209693, -0.032741, -0.062744, 0.351109, 0.351109, 0.173315, 0.144663]"
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccc(C)cn2)c1C,"[-0.367492, 0.132741, -0.284608, 0.57117, -0.619452, -0.080207, -0.271048, 0.337451, -0.421384, -0.36346, 1.262625, -0.638875, -0.638875, -0.572886, 0.420021, -0.243788, -0.083988, 0.085048, -0.369334, 0.049705, -0.495902, 0.159145, -0.374317, 0.119485, 0.119485, 0.119485, 0.067197, 0.067197, 0.380374, 0.151146, 0.151146, 0.151146, 0.367412, 0.133767, 0.125423, 0.119643, 0.119643, 0.119643, 0.098172, 0.132449, 0.132449, 0.132449]"
Clc1ccc(S(=O)(=O)/C(C#N)=C/N2CCOCC2)cc1,"[-0.127369, 0.178166, -0.150258, -0.055795, -0.123044, 1.081698, -0.635035, -0.662794, -0.326604, 0.342645, -0.533906, 0.098792, 0.037089, -0.087446, 0.041157, -0.340311, 0.03791, -0.10124, -0.05794, -0.152036, 0.154984, 0.139964, 0.147822, 0.10821, 0.115105, 0.067181, 0.10012, 0.098138, 0.068608, 0.102234, 0.139303, 0.137465, 0.15719]"
O=C(NC1CCCC1O)c1ncoc1-c1ccc(F)cc1,"[-0.678193, 0.553923, -0.415375, 0.126739, -0.183138, -0.113274, -0.200818, 0.242898, -0.670903, -0.037425, -0.4442, 0.228838, -0.166154, 0.157122, -0.006545, -0.081143, -0.230073, 0.30857, -0.166264, -0.230073, -0.081143, 0.345519, 0.064744, 0.086281, 0.086281, 0.071388, 0.071388, 0.087522, 0.087522, 0.030686, 0.433487, 0.160733, 0.124044, 0.156496, 0.156496, 0.124044]"
Cn1c(C(C)(C)[NH3+])cc2cc(Br)ccc12,"[-0.222121, -0.014033, 0.05734, 0.344685, -0.43091, -0.43091, -0.501182, -0.333144, 0.048223, -0.191825, 0.094248, -0.169317, -0.157126, -0.165941, 0.093185, 0.123624, 0.123624, 0.123624, 0.139905, 0.139905, 0.139905, 0.139905, 0.139905, 0.139905, 0.405255, 0.405255, 0.405255, 0.159392, 0.137645, 0.124754, 0.130972]"
O=C(NC1N=c2ccccc2=N1)C1SN=NC1c1ccccc1,"[-0.630087, 0.5758, -0.436804, 0.388687, -0.490155, 0.242933, -0.164045, -0.042796, -0.042796, -0.164045, 0.242933, -0.490155, -0.189976, 0.02359, -0.124746, -0.124675, 0.06828, 0.04516, -0.136199, -0.090471, -0.093531, -0.090471, -0.136199, 0.375674, 0.112406, 0.136726, 0.131212, 0.131212, 0.136726, 0.164832, 0.108368, 0.11665, 0.111495, 0.106322, 0.111495, 0.11665]"
NC(=O)C([NH3+])CCSc1ncnc2ccccc12,"[-0.687434, 0.604969, -0.689698, 0.056595, -0.456619, -0.17592, -0.139819, -0.057934, 0.223784, -0.42309, 0.277432, -0.498702, 0.247301, -0.16961, -0.050243, -0.086746, -0.106677, -0.055, 0.388773, 0.409343, 0.142274, 0.393195, 0.411077, 0.400022, 0.121316, 0.11579, 0.113478, 0.111073, 0.09767, 0.126028, 0.11726, 0.120814, 0.119295]"
O=C1CC(C(=O)N(C2CC2)C2Cc3ccccc3C2)c2ccccc2N1,"[-0.708218, 0.630876, -0.28571, -0.105621, 0.515012, -0.661961, -0.205808, 0.081175, -0.243675, -0.243675, 0.150524, -0.227488, 0.061236, -0.153508, -0.114139, -0.114139, -0.153508, 0.061236, -0.227488, -0.012274, -0.135008, -0.114218, -0.088032, -0.200398, 0.192089, -0.416525, 0.137137, 0.137137, 0.103766, 0.085047, 0.123425, 0.123425, 0.123425, 0.123425, 0.066066, 0.103005, 0.103005, 0.11279, 0.104959, 0.104959, 0.11279, 0.103005, 0.103005, 0.105633, 0.108314, 0.112098, 0.1366, 0.386233]"
Cc1cc(C)c(CC(O)Cc2cccnc2)c(C)c1,"[-0.368909, 0.160413, -0.247949, 0.112026, -0.370262, -0.028688, -0.241824, 0.282309, -0.645247, -0.258418, 0.075456, -0.089849, -0.138058, 0.0915, -0.437615, 0.050535, 0.112026, -0.370262, -0.247949, 0.115047, 0.115047, 0.115047, 0.10966, 0.117481, 0.117481, 0.117481, 0.094527, 0.094527, 0.038697, 0.43052, 0.104299, 0.104299, 0.117778, 0.126611, 0.088552, 0.091605, 0.117481, 0.117481, 0.117481, 0.10966]"
Cc1ccsc1C1N(c2ccccn2)C(=O)C2CCC[NH+]12,"[-0.373345, 0.146541, -0.176153, -0.162198, 0.101356, -0.187597, 0.187708, -0.2552, 0.34055, -0.218492, -0.005832, -0.148704, 0.111873, -0.445575, 0.517679, -0.587892, -0.002029, -0.155268, -0.134426, -0.031382, -0.029933, 0.132077, 0.132077, 0.132077, 0.143701, 0.173066, 0.129346, 0.164427, 0.12483, 0.131942, 0.103884, 0.166334, 0.104971, 0.104971, 0.090535, 0.090535, 0.112671, 0.112671, 0.358205]"
S1C(N(c2ccccc2)C)=NC(=O)[C@]1(CCC)C,"[-0.124381, 0.35804, -0.068528, 0.14659, -0.164006, -0.080224, -0.088361, -0.080224, -0.164006, -0.204471, -0.632852, 0.573997, -0.628054, 0.08074, -0.175388, -0.06825, -0.324456, -0.378862, 0.136769, 0.116261, 0.111816, 0.116261, 0.136769, 0.12766, 0.12766, 0.12766, 0.09168, 0.09168, 0.070807, 0.070807, 0.101587, 0.101587, 0.101587, 0.130702, 0.130702, 0.130702]"
CC(C)NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1,"[-0.392976, 0.259444, -0.392976, -0.446283, 0.595654, -0.722671, -0.330643, 0.170301, -0.075983, -0.281429, 0.710867, -0.667612, -0.354025, 0.458169, -0.433928, -0.433928, -0.433928, -0.075983, 0.116429, 0.116429, 0.116429, 0.04808, 0.116429, 0.116429, 0.116429, 0.352663, 0.150216, 0.113969, 0.113969, 0.126947, 0.126947, 0.126947, 0.126947, 0.126947, 0.126947, 0.126947, 0.126947, 0.126947, 0.113969, 0.113969]"
Cc1csc2nc(=O)c(C(=O)NCCCc3ccccc3)c(O)n12,"[-0.391135, 0.26477, -0.305039, 0.095478, 0.341266, -0.621896, 0.605676, -0.664734, -0.463621, 0.551111, -0.489956, -0.334283, 0.027, -0.148839, -0.168247, 0.10788, -0.165359, -0.097933, -0.11985, -0.097933, -0.165359, 0.542314, -0.547964, -0.177266, 0.138551, 0.138551, 0.138551, 0.209291, 0.32141, 0.084054, 0.084054, 0.087442, 0.087442, 0.087372, 0.087372, 0.110915, 0.104058, 0.105236, 0.104058, 0.110915, 0.424647]"
CC1(C)CC(=O)C(c2nc3ccccc3o2)C(=O)C1,"[-0.395591, 0.27054, -0.395591, -0.350423, 0.553903, -0.51827, -0.345757, 0.42778, -0.507522, 0.140412, -0.152389, -0.10513, -0.08461, -0.190688, 0.17967, -0.214931, 0.553903, -0.51827, -0.350423, 0.120891, 0.120891, 0.120891, 0.120891, 0.120891, 0.120891, 0.142458, 0.142458, 0.194148, 0.135094, 0.113545, 0.116457, 0.148962, 0.142458, 0.142458]"
NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1,"[-0.834648, 1.294061, -0.677704, -0.677704, -0.213391, -0.020012, -0.238682, 0.696269, -0.682832, -0.30772, 0.03514, 0.061527, -0.145799, -0.095463, -0.103069, -0.095463, -0.145799, -0.020012, 0.414886, 0.414886, 0.179099, 0.107555, 0.107555, 0.088052, 0.088052, 0.11481, 0.10893, 0.108625, 0.10893, 0.11481, 0.107555, 0.107555]"
S=C1N(C)C(=O)[C@H](Cc2c3c([nH]c2)cccc3)N1,"[-0.679495, 0.408101, -0.117863, -0.204453, 0.503516, -0.542926, 0.051423, -0.173979, -0.067431, -0.05302, 0.164312, -0.284251, -0.053363, -0.202693, -0.122933, -0.147418, -0.144787, -0.360856, 0.124181, 0.124181, 0.124181, 0.124588, 0.109991, 0.109991, 0.361098, 0.122564, 0.127047, 0.101921, 0.102929, 0.110811, 0.384635]"
CC(C)c1cc(Cl)cc(C(O)C(C)[NH+]2CC[NH2+]CC2)c1O,"[-0.357136, 0.099698, -0.355596, -0.034473, -0.197961, 0.132019, -0.160959, -0.193789, -0.065274, 0.181355, -0.593914, 0.119979, -0.399751, -0.044511, -0.075003, -0.038878, -0.198271, -0.036649, -0.087113, 0.21703, -0.510827, 0.109032, 0.10543, 0.110076, 0.063256, 0.108035, 0.108829, 0.105313, 0.128438, 0.126748, 0.066365, 0.433848, 0.110368, 0.130972, 0.133556, 0.133247, 0.329521, 0.132131, 0.137079, 0.133959, 0.135351, 0.380022, 0.37393, 0.136494, 0.136591, 0.145677, 0.151688, 0.434066]"
Cn1cnc(CNC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2NC(=O)OC(C)(C)C)n1,"[-0.26459, 0.217989, 0.087377, -0.521464, 0.336075, -0.043705, -0.389873, 0.578011, -0.641897, -0.188662, 0.014722, -0.16356, -0.15273, -0.038563, -0.202025, 0.155175, -0.515811, 0.754772, -0.677609, -0.391067, 0.45558, -0.43098, -0.43098, -0.43098, -0.45982, 0.138992, 0.138992, 0.138992, 0.176567, 0.104562, 0.104562, 0.316396, 0.106467, 0.069189, 0.078184, 0.078184, 0.077716, 0.077716, 0.067402, 0.095613, 0.095613, 0.056123, 0.302572, 0.12453, 0.12453, 0.12453, 0.12453, 0.12453, 0.12453, 0.12453, 0.12453, 0.12453]"
CS(=O)(=O)c1nn2cc(Cl)c(=O)nc2s1,"[-0.570494, 1.211731, -0.6272, -0.6272, -0.038964, -0.174377, 0.135817, -0.005301, -0.038173, -0.050544, 0.556621, -0.64457, -0.502387, 0.279347, 0.169105, 0.237098, 0.237098, 0.237098, 0.215294]"
[NH3+]CC(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C1CC1,"[-0.442885, -0.014649, 0.12819, -0.565738, 1.181778, -0.6031, -0.625108, -0.13528, -0.037409, -0.198843, 0.337418, -0.151242, -0.22087, -0.076828, 0.761616, -0.243723, -0.249773, -0.240193, -0.077676, -0.227676, -0.243706, 0.397636, 0.397636, 0.397636, 0.108003, 0.108003, 0.09403, 0.361615, 0.148056, 0.179318, 0.185064, 0.102341, 0.11659, 0.11659, 0.11659, 0.11659]"
CCNC(=O)CNS(=O)(=O)c1cc(C)cc(S(C)(=O)=O)c1C,"[-0.358443, 0.072762, -0.403106, 0.564474, -0.725029, -0.100845, -0.503356, 1.218042, -0.637672, -0.637672, -0.157696, -0.121101, 0.186116, -0.380985, -0.135004, -0.157683, 1.228273, -0.562077, -0.692071, -0.692071, 0.187903, -0.407714, 0.112344, 0.112344, 0.112344, 0.078588, 0.078588, 0.363555, 0.121782, 0.121782, 0.348343, 0.135771, 0.131009, 0.131009, 0.131009, 0.153629, 0.221615, 0.221615, 0.221615, 0.139337, 0.139337, 0.139337]"
CCC1C(O)=C(C(=O)[O-])CC[NH+]1Cc1ccccc1,"[-0.330085, -0.126956, 0.031103, 0.28179, -0.538487, -0.276778, 0.689736, -0.7982, -0.763751, -0.135349, -0.039047, -0.028627, -0.104585, 0.059543, -0.144366, -0.090778, -0.09675, -0.090778, -0.144366, 0.110818, 0.110818, 0.110818, 0.099458, 0.099458, 0.134127, 0.391821, 0.101294, 0.101294, 0.116832, 0.116832, 0.306807, 0.136934, 0.136934, 0.119738, 0.11142, 0.110168, 0.11142, 0.119738]"
CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,"[-0.161546, -0.302051, 0.378166, -0.433998, 0.27929, 0.012355, -0.12213, -0.096296, -0.089713, -0.096296, -0.12213, -0.23489, -0.067836, 0.761771, -0.244668, -0.244668, -0.244668, -0.143833, 0.320681, -0.511967, 0.103808, 0.103808, 0.103808, 0.336615, 0.116678, 0.112723, 0.110409, 0.112723, 0.116678, 0.147177]"
S(CCN1C(=O)c2c(cc3c(c2)O[C@@H]2N(C3=O)CCC2)OC1)C,"[-0.140175, -0.178452, -0.010367, -0.190489, 0.51164, -0.628493, -0.132496, 0.229338, -0.170262, -0.123802, 0.23519, -0.167218, -0.311754, 0.304189, -0.213865, 0.522688, -0.650669, -0.004538, -0.132731, -0.198702, -0.267481, 0.1462, -0.339345, 0.114094, 0.127867, 0.107564, 0.086206, 0.153582, 0.150224, 0.048134, 0.074816, 0.084571, 0.086132, 0.091453, 0.098979, 0.112591, 0.074269, 0.103546, 0.109716, 0.150946, 0.136908]"
c1ccc(C[NH+](Cn2cccn2)Cn2cccn2)nc1,"[-0.138971, -0.020894, -0.175377, 0.217751, -0.12705, -0.03192, 0.006084, 0.12265, -0.06331, -0.227102, 0.023149, -0.365225, 0.006084, 0.12265, -0.06331, -0.227102, 0.023149, -0.365225, -0.390862, 0.103086, 0.131938, 0.123979, 0.135834, 0.144771, 0.144771, 0.290385, 0.15427, 0.15427, 0.149, 0.155472, 0.135857, 0.15427, 0.15427, 0.149, 0.155472, 0.135857, 0.102328]"
COc1cc(C)c(Cl)c(C)c1C(C(=O)[O-])[NH+]1CCCC1,"[-0.132503, -0.198064, 0.226014, -0.297153, 0.14672, -0.372455, -0.003143, -0.117375, 0.087885, -0.375485, -0.129631, -0.061579, 0.678247, -0.770606, -0.766091, -0.017422, -0.031028, -0.136851, -0.136851, -0.031028, 0.108739, 0.108739, 0.108739, 0.139934, 0.125821, 0.125821, 0.125821, 0.124984, 0.124984, 0.124984, 0.125937, 0.312652, 0.106763, 0.106763, 0.088548, 0.088548, 0.088548, 0.088548, 0.106763, 0.106763]"
O=C([O-])CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1,"[-0.821669, 0.749826, -0.875727, -0.265064, -0.145313, 0.100271, -0.29431, -0.264092, 0.037, 0.051539, -0.134706, -0.096092, -0.104621, -0.096092, -0.134706, 0.086359, -0.329437, 0.493245, -0.605849, 0.03468, -0.148435, -0.199534, 0.07294, -0.134629, 0.112405, 0.112405, 0.086666, 0.086666, 0.138175, 0.143561, 0.105876, 0.109512, 0.107252, 0.109512, 0.105876, 0.337937, 0.166325, 0.1608, 0.14145]"
c1csc(-c2nc(N3CCOCC3)nc(N3CCOCC3)[o+]2)c1,"[-0.110719, -0.129669, 0.148857, -0.145975, 0.497548, -0.50942, 0.532252, -0.056132, -0.079993, 0.038939, -0.338544, 0.033987, -0.073001, -0.582645, 0.563447, -0.127429, -0.068143, 0.033697, -0.335869, 0.039519, -0.064802, -0.267703, -0.068659, 0.145524, 0.186929, 0.120529, 0.104294, 0.070275, 0.099056, 0.072549, 0.099784, 0.116361, 0.107438, 0.111101, 0.113973, 0.100815, 0.071428, 0.096624, 0.070062, 0.108129, 0.12164, 0.153945]"
S1C(=O)N(CC[NH3+])C(=O)C1CCCc1ccccc1,"[-0.090777, 0.475798, -0.523451, -0.197947, -0.05259, 0.027208, -0.438489, 0.543325, -0.541861, -0.11718, -0.140928, -0.11563, -0.177295, 0.107642, -0.163208, -0.098618, -0.121556, -0.099393, -0.163618, 0.116706, 0.121357, 0.104254, 0.106002, 0.411211, 0.3941, 0.405158, 0.164889, 0.097053, 0.090855, 0.075019, 0.08705, 0.090451, 0.08932, 0.110739, 0.105323, 0.105765, 0.105252, 0.108064]"
O=C(Nc1c2c(ccc1)cccc2)Nc1c[n+](C)ccc1,"[-0.637369, 0.708777, -0.452609, 0.196394, -0.021631, 0.073099, -0.169997, -0.085872, -0.206475, -0.143343, -0.100136, -0.099637, -0.143366, -0.449391, 0.239162, -0.087437, 0.201919, -0.278237, -0.006861, -0.099328, -0.116794, 0.353076, 0.114669, 0.113784, 0.125994, 0.11484, 0.1099, 0.111239, 0.123357, 0.375348, 0.196855, 0.155447, 0.14813, 0.158242, 0.169031, 0.157723, 0.151496]"
Cc1cc(C(C)[NH+]2C3CCCC2CC([NH3+])C3)c(C)o1,"[-0.41121, 0.286935, -0.333119, -0.131512, 0.150471, -0.392632, -0.111886, 0.132441, -0.1921, -0.119993, -0.1921, 0.132441, -0.259064, 0.195443, -0.471795, -0.259064, 0.241876, -0.406135, -0.230796, 0.137673, 0.137673, 0.137673, 0.172334, 0.099139, 0.13803, 0.13803, 0.13803, 0.305926, 0.086105, 0.102485, 0.102485, 0.0844, 0.0844, 0.102485, 0.102485, 0.086105, 0.120117, 0.120117, 0.111738, 0.401653, 0.401653, 0.401653, 0.120117, 0.120117, 0.139725, 0.139725, 0.139725]"
Cc1nccnc1S(=O)(=O)NCC1CCC[NH2+]1,"[-0.418689, 0.315589, -0.350744, 0.098806, 0.057637, -0.235826, -0.065784, 1.160483, -0.593839, -0.593839, -0.541905, -0.029934, 0.129021, -0.178108, -0.138786, 0.017302, -0.227565, 0.146418, 0.146418, 0.146418, 0.129738, 0.13948, 0.377354, 0.111844, 0.111844, 0.09072, 0.100162, 0.100162, 0.088254, 0.088254, 0.101469, 0.101469, 0.30809, 0.30809]"
COC(=O)c1sc2c(c1N)CN(C(=O)OC(C)(C)C)C2,"[-0.120952, -0.273852, 0.598626, -0.63422, -0.344653, 0.03404, 0.007626, -0.084305, 0.301949, -0.604988, -0.022586, -0.22387, 0.69395, -0.675083, -0.349996, 0.457117, -0.432821, -0.432821, -0.432821, -0.036163, 0.106988, 0.106988, 0.106988, 0.366231, 0.366231, 0.090601, 0.090601, 0.126032, 0.126032, 0.126032, 0.126032, 0.126032, 0.126032, 0.126032, 0.126032, 0.126032, 0.103451, 0.103451]"
Cc1ccc(-c2ncc(C[NH+]3CCCC3(C)CO)s2)o1,"[-0.419211, 0.321249, -0.272188, -0.18684, 0.127468, 0.125752, -0.427537, 0.004395, -0.035916, -0.085785, -0.059788, -0.041938, -0.129012, -0.198556, 0.241628, -0.422956, 0.028032, -0.587018, 0.062575, -0.210815, 0.144893, 0.144893, 0.144893, 0.165363, 0.165247, 0.153212, 0.151116, 0.151116, 0.313542, 0.115083, 0.115083, 0.094173, 0.094173, 0.101417, 0.101417, 0.13816, 0.13816, 0.13816, 0.078357, 0.078357, 0.439647]"
P1(=O)(O)OC2C(OC(n3c4ncnc(N)c4nc3)CC2O)CO1,"[1.491769, -0.838397, -0.692836, -0.482861, 0.105533, 0.083535, -0.324077, 0.303022, -0.119149, 0.274302, -0.498494, 0.274086, -0.532307, 0.441611, -0.617231, -0.055293, -0.418367, 0.149609, -0.313888, 0.207553, -0.56267, 0.052435, -0.445602, 0.474791, 0.089031, 0.071158, 0.061512, 0.082321, 0.354729, 0.354729, 0.128689, 0.124632, 0.124632, 0.0587, 0.394095, 0.099349, 0.099349]"
O(c1c(OC)cc2c(c1)N=C(N)C21CCC1)CC1C[NH+](C)CC1,"[-0.248782, 0.156454, 0.121239, -0.238394, -0.13219, -0.249249, -0.054529, 0.200927, -0.322446, -0.702923, 0.447554, -0.639843, 0.044227, -0.163451, -0.132821, -0.16622, 0.029936, -0.011761, -0.079714, 0.097535, -0.259513, -0.044111, -0.174295, 0.101464, 0.102401, 0.110609, 0.130953, 0.133972, 0.387209, 0.390265, 0.09181, 0.087528, 0.07956, 0.078645, 0.093352, 0.088199, 0.079808, 0.08091, 0.07641, 0.122451, 0.118198, 0.335337, 0.135479, 0.139862, 0.143697, 0.108674, 0.11305, 0.100005, 0.092521]"
O=C1[N+](c2ncccc2)=C2C=CC=NC2C(O)=C1CCC,"[-0.503457, 0.512755, -0.163873, 0.311612, -0.419362, 0.119207, -0.133156, -0.011126, -0.192128, 0.30528, -0.154329, 0.008515, 0.122794, -0.280328, -0.057792, 0.332467, -0.403094, -0.220773, -0.109192, -0.072309, -0.333604, 0.112095, 0.14001, 0.137007, 0.17278, 0.162406, 0.168276, 0.133612, 0.261732, 0.439948, 0.086517, 0.086114, 0.072361, 0.071261, 0.098359, 0.100292, 0.099124]"
Cc1ccc2c(c1)NCC(=O)N2C(C)C(=O)c1ccccc1,"[-0.372949, 0.163183, -0.193846, -0.1638, 0.066562, 0.15313, -0.268917, -0.41344, -0.110022, 0.53882, -0.651911, -0.172529, 0.054369, -0.383229, 0.428408, -0.513681, -0.03159, -0.115054, -0.091283, -0.085817, -0.089721, -0.110298, 0.117639, 0.117639, 0.117639, 0.113476, 0.112022, 0.136082, 0.332629, 0.110303, 0.110303, 0.122164, 0.1293, 0.1293, 0.1293, 0.122089, 0.114457, 0.112724, 0.114457, 0.122089]"
CC(C)CN(CC[NH+](C)C)C(=[NH2+])C1CCCCC1,"[-0.365378, 0.104711, -0.365378, -0.09138, -0.099716, -0.086106, -0.081837, 0.089962, -0.251109, -0.251109, 0.429875, -0.594913, -0.074115, -0.149406, -0.116959, -0.125722, -0.116959, -0.149406, 0.109572, 0.109572, 0.109572, 0.048243, 0.109572, 0.109572, 0.109572, 0.109753, 0.109753, 0.129876, 0.129876, 0.130283, 0.130283, 0.335954, 0.147821, 0.147821, 0.147821, 0.147821, 0.147821, 0.147821, 0.387147, 0.387147, 0.080599, 0.084784, 0.084784, 0.073156, 0.073156, 0.069954, 0.069954, 0.073156, 0.073156, 0.084784, 0.084784]"
Cc1ccc(S(=O)(=O)c2ccccc2C#N)cc1,"[-0.386796, 0.204461, -0.151431, -0.066891, -0.135562, 1.08216, -0.644764, -0.644764, -0.113673, -0.083515, -0.045986, -0.065171, -0.088367, 0.043329, 0.30175, -0.474647, -0.066891, -0.151431, 0.130427, 0.130427, 0.130427, 0.13385, 0.133322, 0.13033, 0.13676, 0.136855, 0.158623, 0.133322, 0.13385]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)c(C)cc(C)c1,"[0.675091, -0.526447, 0.155203, -0.449925, 0.158062, 0.166567, -0.276287, -0.182667, -0.081084, -0.100437, -0.15686, -0.314395, -0.019405, 0.178468, -0.690441, 0.052365, -0.360716, -0.210313, 0.129467, -0.367453, -0.214477, 0.504256, 0.393985, 0.143783, 0.113988, 0.117519, 0.132455, 0.193895, 0.203742, 0.355665, 0.340184, 0.123228, 0.118896, 0.11638, 0.115467, 0.114938, 0.114482, 0.112368, 0.120456]"
COC(OC)(OC)C1(c2ccccc2)CCOCC1,"[-0.112537, -0.340162, 0.548343, -0.340162, -0.112537, -0.340162, -0.112537, -0.016629, 0.059493, -0.142943, -0.098354, -0.111981, -0.098354, -0.142943, -0.216848, 0.076425, -0.36857, 0.076425, -0.216848, 0.095597, 0.095597, 0.095597, 0.095597, 0.095597, 0.095597, 0.095597, 0.095597, 0.095597, 0.107229, 0.105632, 0.105922, 0.105632, 0.107229, 0.092712, 0.092712, 0.062002, 0.062002, 0.062002, 0.062002, 0.092712, 0.092712]"
COC(=O)c1cc(NC(C)=O)c(Cl)c(NC(C)=O)c1,"[-0.130558, -0.228715, 0.597391, -0.605184, -0.04913, -0.160355, 0.184601, -0.439819, 0.687, -0.499359, -0.710331, -0.003871, -0.049213, 0.183245, -0.452171, 0.670297, -0.50153, -0.719771, -0.153529, 0.110265, 0.113155, 0.121255, 0.145717, 0.366022, 0.179616, 0.155896, 0.16278, 0.391896, 0.172447, 0.147967, 0.166777, 0.14721]"
Oc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2cccnc12,"[-0.468229, 0.244103, -0.106801, -0.00467, -0.53123, 0.70184, -0.229676, -0.229676, -0.229676, 0.70184, -0.229676, -0.229676, -0.229676, -0.109264, -0.168987, 0.054421, -0.077065, -0.144303, 0.120226, -0.390276, 0.087749, 0.423511, 0.448336, 0.116799, 0.122754, 0.132111, 0.13139, 0.093799]"
CC1CN2C=NC(N3CCN(C(=O)NCc4ccco4)CC3)=CC2=N1,"[-0.385975, 0.226855, -0.08626, -0.060857, 0.230775, -0.535667, 0.375169, -0.145904, -0.03693, -0.039952, -0.247597, 0.643651, -0.720158, -0.458604, -0.027066, 0.184851, -0.251976, -0.208168, 0.016887, -0.171595, -0.03677, -0.037056, -0.447842, 0.384596, -0.713479, 0.113698, 0.113698, 0.113698, 0.047263, 0.09985, 0.09985, 0.137671, 0.088607, 0.088607, 0.092126, 0.092126, 0.328153, 0.092269, 0.092269, 0.161542, 0.149079, 0.126603, 0.092126, 0.092126, 0.088607, 0.088607, 0.150502]"
CN(C)C(=O)N1CCC2(CC1)[NH2+]CCn1c(-c3ccnn3C)cnc12,"[-0.21391, -0.19403, -0.21391, 0.595866, -0.697266, -0.222722, -0.001989, -0.23434, 0.198355, -0.23434, -0.001989, -0.248866, -0.033495, -0.057626, -0.038685, 0.034155, 0.062522, -0.276583, 0.003617, -0.434313, 0.207045, -0.256549, -0.064371, -0.480962, 0.209501, 0.107095, 0.107095, 0.107095, 0.107095, 0.107095, 0.107095, 0.081819, 0.081819, 0.129917, 0.129917, 0.129917, 0.129917, 0.081819, 0.081819, 0.378617, 0.378617, 0.138599, 0.138599, 0.123294, 0.123294, 0.161553, 0.132851, 0.130642, 0.130642, 0.130642, 0.138022]"
NC(=O)c1oc2ccccc2c1NC(=O)C1CC1c1ccccc1F,"[-0.677625, 0.580713, -0.693514, -0.056216, -0.177285, 0.217817, -0.206389, -0.068046, -0.127131, -0.098568, -0.081574, 0.152977, -0.381994, 0.591629, -0.590636, -0.191558, -0.233868, -0.027162, -0.026285, -0.131637, -0.118998, -0.078372, -0.235515, 0.239601, -0.151771, 0.390302, 0.390302, 0.14798, 0.110408, 0.113046, 0.116592, 0.327627, 0.136607, 0.131116, 0.131116, 0.091835, 0.11625, 0.110153, 0.113072, 0.145002]"
CCC(C)[NH2+]Cc1cccn(CC2CCCO2)c1=O,"[-0.321135, -0.139544, 0.189291, -0.399435, -0.224373, -0.028425, -0.102145, -0.051258, -0.197283, 0.048421, -0.052346, -0.119439, 0.196987, -0.184993, -0.150143, 0.072535, -0.364849, 0.450623, -0.649126, 0.105401, 0.105401, 0.105401, 0.088146, 0.088146, 0.079582, 0.130088, 0.130088, 0.130088, 0.33279, 0.33279, 0.122332, 0.122332, 0.140572, 0.134707, 0.127142, 0.112318, 0.112318, 0.050541, 0.094679, 0.094679, 0.085388, 0.085388, 0.05816, 0.05816]"
O=C1N(CCC[NH+](C)C)N(c2cc(OC)ccc2)CC1,"[-0.642263, 0.554679, -0.112935, -0.035824, -0.17976, -0.032553, 0.077225, -0.244243, -0.24982, -0.114151, 0.173487, -0.328993, 0.282962, -0.251033, -0.12785, -0.270625, -0.044359, -0.239451, -0.021753, -0.288258, 0.095869, 0.093137, 0.08673, 0.105428, 0.109911, 0.118643, 0.336729, 0.14732, 0.14485, 0.140339, 0.147862, 0.141902, 0.141298, 0.142953, 0.102439, 0.112493, 0.102254, 0.124617, 0.114079, 0.114107, 0.080109, 0.095391, 0.149071, 0.147987]"
Cc1cc(O)c(Br)c(C)c1NC(=O)c1ccccc1,"[-0.359735, 0.113843, -0.283339, 0.289072, -0.524141, -0.104937, -0.08697, 0.074606, -0.361395, 0.078441, -0.407147, 0.561754, -0.660561, -0.057718, -0.115716, -0.090668, -0.091768, -0.090668, -0.115716, 0.121209, 0.121209, 0.121209, 0.144581, 0.426925, 0.125452, 0.125452, 0.125452, 0.348831, 0.118632, 0.111943, 0.111295, 0.111943, 0.118632]"
CC(C)CCc1[nH]nc(C(=O)[O-])c1Br,"[-0.363609, 0.121037, -0.363609, -0.151703, -0.188308, 0.165527, -0.111181, -0.37816, -0.003678, 0.694337, -0.800014, -0.828852, -0.091614, -0.073415, 0.101875, 0.101875, 0.101875, 0.043722, 0.101875, 0.101875, 0.101875, 0.073314, 0.073314, 0.101457, 0.101457, 0.368729]"
O=S(=O)(CC(F)(F)F)N1CCCn2cncc2C1,"[-0.63164, 1.219046, -0.63164, -0.557363, 0.850985, -0.257786, -0.257786, -0.257786, -0.306015, -0.023762, -0.166996, -0.034003, -0.003101, 0.089579, -0.546257, -0.090197, 0.070981, -0.059836, 0.247519, 0.247519, 0.092999, 0.092999, 0.103918, 0.103918, 0.101199, 0.101199, 0.146396, 0.136465, 0.109723, 0.109723]"
COCc1ncc(C(=O)Nc2ccccc2C#N)c(Cl)n1,"[-0.127723, -0.286858, -0.038298, 0.425513, -0.432023, 0.177973, -0.181357, 0.574544, -0.559092, -0.411381, 0.2405, -0.189568, -0.037883, -0.110434, -0.086415, -0.064138, 0.323694, -0.500598, 0.330143, -0.064576, -0.452851, 0.093477, 0.094203, 0.108228, 0.088794, 0.093403, 0.137695, 0.330145, 0.140464, 0.121525, 0.125029, 0.137863]"
CC1(C2=CC[NH+](Cc3ccccc3)CC2)OCCO1,"[-0.464586, 0.471048, -0.035972, -0.165067, -0.031575, -0.004341, -0.098594, 0.061293, -0.147996, -0.09015, -0.1008, -0.09015, -0.147996, -0.037052, -0.172064, -0.377244, 0.043901, 0.043901, -0.377244, 0.139552, 0.139552, 0.139552, 0.125467, 0.131266, 0.131266, 0.316021, 0.131938, 0.131938, 0.124617, 0.110261, 0.11123, 0.110261, 0.124617, 0.117504, 0.117504, 0.110233, 0.110233, 0.074419, 0.074419, 0.074419, 0.074419]"
O=C(OC)C1=NN(c2ccccc2)C2=CNc3c(cccc3C)N12,"[-0.541702, 0.560949, -0.221203, -0.133417, 0.154981, -0.367634, -0.047435, 0.156296, -0.171254, -0.081338, -0.10438, -0.081338, -0.171254, 0.132726, -0.151385, -0.342869, 0.087302, 0.098694, -0.196292, -0.109913, -0.167802, 0.067165, -0.36273, -0.129488, 0.124257, 0.124257, 0.124257, 0.121447, 0.113213, 0.107365, 0.113213, 0.121447, 0.146895, 0.323281, 0.116105, 0.108956, 0.111712, 0.122307, 0.122307, 0.122307]"
Cc1nc2ccccn2c1C[NH2+]C1CCCC1C#N,"[-0.392821, 0.242327, -0.629417, 0.300926, -0.197826, -0.066191, -0.159921, -0.007277, 0.023199, -0.053471, -0.061188, -0.242825, 0.136759, -0.186352, -0.104039, -0.134548, -0.059995, 0.339059, -0.538711, 0.138813, 0.138813, 0.138813, 0.149009, 0.126174, 0.137903, 0.143098, 0.146118, 0.146118, 0.346071, 0.346071, 0.122407, 0.104208, 0.104208, 0.078668, 0.078668, 0.089973, 0.089973, 0.167203]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C#C)cc(=O)[nH]1,"[-0.654698, 0.683097, -0.238957, 0.23893, -0.366646, 0.11563, 0.067569, -0.628887, 0.139754, -0.603572, 0.116919, -0.606358, 0.304853, -0.063701, -0.221571, -0.38568, 0.633543, -0.663477, -0.468372, 0.079034, 0.058907, 0.075482, 0.056335, 0.433517, 0.074556, 0.45715, 0.071728, 0.417586, 0.283449, 0.187407, 0.406475]"
CN1C(C(=O)N2CCCCCC2)CC(c2ccco2)NS1(=O)=O,"[-0.201004, -0.307291, 0.02351, 0.466591, -0.626028, -0.153019, -0.022246, -0.144623, -0.119618, -0.119618, -0.144623, -0.022246, -0.22771, 0.13293, 0.171083, -0.236132, -0.208017, 0.018028, -0.178984, -0.579494, 1.285229, -0.644412, -0.644412, 0.116799, 0.116799, 0.116799, 0.086831, 0.077084, 0.077084, 0.082084, 0.082084, 0.068163, 0.068163, 0.068163, 0.068163, 0.082084, 0.082084, 0.077084, 0.077084, 0.122728, 0.122728, 0.070403, 0.156427, 0.149476, 0.127621, 0.386171]"
O=c1n2c3c([nH]1)cccc3C[N@H+](CC(C=C)=C)[C@@H](C)C2,"[-0.69852, 0.642418, -0.186646, 0.02973, 0.165313, -0.4172, -0.190049, -0.09784, -0.169771, 0.013587, -0.093107, 0.004682, -0.1055, 0.138534, -0.08222, -0.312939, -0.382213, 0.126746, -0.387508, -0.075858, 0.400394, 0.13887, 0.113001, 0.120789, 0.132474, 0.135329, 0.32525, 0.139382, 0.139604, 0.112484, 0.139084, 0.137999, 0.145109, 0.161448, 0.110865, 0.136968, 0.140177, 0.117804, 0.1098, 0.12153]"
COc1cc(Br)c(Br)c(C#N)c1OC(C)=O,"[-0.136022, -0.179314, 0.188762, -0.218082, 0.088807, -0.071547, 0.023392, -0.054752, -0.065433, 0.324301, -0.457574, 0.147089, -0.291526, 0.72568, -0.516812, -0.574407, 0.117428, 0.117428, 0.117428, 0.175139, 0.180004, 0.180004, 0.180004]"
S1[C@H]2N(C(=O)[C@H]2NO)C(C([O-])=O)=C(COC(=O)C)C1,"[-0.190893, 0.052797, -0.178388, 0.509364, -0.528094, -0.027754, -0.226851, -0.512139, -0.018085, 0.684684, -0.792196, -0.79227, -0.028562, 0.029859, -0.284052, 0.729087, -0.647012, -0.515982, -0.164655, 0.10739, 0.114845, 0.293686, 0.42832, 0.090275, 0.091567, 0.164409, 0.178898, 0.164914, 0.146362, 0.120477]"
Brc1c(O)c(=O)c(O)c(O)c(Br)c1,"[-0.093804, 0.024571, 0.188878, -0.468858, 0.25142, -0.569623, 0.08637, -0.478014, 0.21834, -0.470103, 0.034891, -0.090826, -0.143029, 0.44572, 0.455081, 0.45305, 0.155937]"
Cc1nc2sc(C)c(-c3cc(F)ccc3F)n2c1C(=O)[O-],"[-0.377394, 0.247043, -0.598925, 0.228022, 0.021165, 0.02055, -0.348493, 0.068315, -0.010622, -0.226511, 0.280266, -0.169764, -0.195985, -0.195752, 0.242105, -0.154805, -0.032142, -0.129285, 0.673499, -0.771076, -0.822761, 0.127835, 0.127835, 0.127835, 0.134438, 0.134438, 0.134438, 0.159984, 0.149948, 0.1558]"
COC(=O)CC(C)S(=O)(=O)c1ccccc1Br,"[-0.127283, -0.267393, 0.667683, -0.589808, -0.311911, -0.063958, -0.362898, 1.097557, -0.649217, -0.649217, -0.160371, -0.065309, -0.088555, -0.034624, -0.134243, 0.11446, -0.087849, 0.113053, 0.113053, 0.113053, 0.154456, 0.154456, 0.130672, 0.128695, 0.128695, 0.128695, 0.140368, 0.131006, 0.133168, 0.143564]"
FC(F)(F)C(=O)N1C(C(=O)OC)(C)C2c3c(cccc3)C1C(C)C2,"[-0.230686, 0.675511, -0.224272, -0.224134, 0.333611, -0.542929, -0.182699, 0.128144, 0.555255, -0.566547, -0.223573, -0.131911, -0.402525, -0.072231, 0.04757, 0.006483, -0.129329, -0.105271, -0.094951, -0.142424, 0.041607, 0.041759, -0.358386, -0.191727, 0.113088, 0.112583, 0.123943, 0.134068, 0.134345, 0.133518, 0.106208, 0.116472, 0.109729, 0.108309, 0.119146, 0.092422, 0.062706, 0.116366, 0.111991, 0.106375, 0.100118, 0.092268]"
COc1cc(C(O)C(CO)Oc2ccccc2OC)ccc1O,"[-0.117652, -0.237662, 0.150499, -0.26395, 0.011647, 0.173827, -0.60201, 0.097748, 0.090148, -0.622159, -0.281817, 0.147298, -0.202915, -0.125207, -0.11146, -0.222746, 0.155562, -0.235852, -0.117652, -0.151319, -0.23202, 0.209316, -0.522227, 0.095311, 0.095311, 0.095311, 0.133285, 0.051855, 0.439009, 0.0743, 0.063088, 0.063088, 0.429511, 0.137707, 0.108906, 0.108906, 0.129878, 0.095311, 0.095311, 0.095311, 0.104741, 0.141395, 0.453066]"
COc1ccc(C(=O)N2CCCC(c3nccn3CC3CCC3)C2)o1,"[-0.11822, -0.238215, 0.390648, -0.364118, -0.170434, 0.054048, 0.47804, -0.680633, -0.130422, -0.026888, -0.13798, -0.148896, -0.065795, 0.263225, -0.5616, -0.054486, -0.133817, -0.001781, -0.070231, 0.016203, -0.167844, -0.127548, -0.167844, -0.033426, -0.224803, 0.113117, 0.113117, 0.113117, 0.175581, 0.166115, 0.082129, 0.082129, 0.089924, 0.089924, 0.082142, 0.082142, 0.093847, 0.1249, 0.144036, 0.097103, 0.097103, 0.058816, 0.076139, 0.076139, 0.072225, 0.072225, 0.076139, 0.076139, 0.084284, 0.084284]"
Clc1ccc(NC(=O)ON(C(=O)OCC)CC)cc1,"[-0.159355, 0.135764, -0.150797, -0.178906, 0.248426, -0.449185, 0.7189, -0.637092, -0.241058, -0.106375, 0.656678, -0.631289, -0.285855, 0.125163, -0.362753, -0.001073, -0.359481, -0.178548, -0.147037, 0.139365, 0.145266, 0.377484, 0.078487, 0.077043, 0.119966, 0.121945, 0.119417, 0.100837, 0.094536, 0.128221, 0.113706, 0.116772, 0.135034, 0.135791]"
s1c(NC(=NOCC)N)nc(-c2cc(CNC(=O)C)ccc2)c1,"[-0.02053, 0.347577, -0.41045, 0.517319, -0.320952, -0.218907, 0.103978, -0.36826, -0.687822, -0.538012, 0.169562, 0.052863, -0.189672, 0.077154, -0.008097, -0.42345, 0.667253, -0.760084, -0.48288, -0.158909, -0.091108, -0.138864, -0.336587, 0.399081, 0.058813, 0.062352, 0.120149, 0.115841, 0.116467, 0.399217, 0.369143, 0.120767, 0.078422, 0.07544, 0.350962, 0.152853, 0.160101, 0.161236, 0.112756, 0.110544, 0.098276, 0.156457]"
Cc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1,"[-0.38726, 0.215612, -0.151628, -0.053968, -0.145783, 1.147965, -0.569795, -0.569795, -0.173019, -0.409823, 0.284814, -0.394677, -0.288831, 0.386479, -0.598875, 0.409019, -0.634639, -0.053968, -0.151628, 0.132053, 0.132053, 0.132053, 0.136553, 0.133313, 0.143201, 0.143201, 0.143201, 0.387154, 0.387154, 0.133313, 0.136553]"
Brc1nc2c(ncnc2N)n1C1CCCC1,"[-0.005475, 0.276603, -0.493335, -0.02565, 0.288154, -0.544489, 0.289926, -0.58542, 0.455205, -0.626288, -0.129967, 0.162712, -0.181283, -0.119208, -0.113563, -0.182313, 0.087887, 0.383196, 0.388943, 0.065075, 0.089219, 0.083244, 0.055172, 0.072357, 0.072706, 0.069893, 0.088915, 0.077785]"
Cn1c(=O)ccn(CC(=O)N2CC(C)(C)Sc3ccccc32)c1=O,"[-0.209484, -0.161188, 0.557836, -0.65084, -0.367941, 0.108478, -0.113171, -0.17716, 0.531259, -0.616274, -0.174978, -0.08954, 0.224945, -0.391392, -0.391392, -0.168238, -0.004493, -0.128865, -0.096907, -0.094176, -0.164757, 0.138909, 0.595264, -0.638972, 0.127222, 0.127222, 0.127222, 0.174567, 0.170877, 0.159976, 0.159976, 0.101191, 0.101191, 0.125189, 0.125189, 0.125189, 0.125189, 0.125189, 0.125189, 0.120953, 0.114071, 0.112497, 0.134981]"
O=C1c2c(O)cccc2C2=C(C[C@@H](C(=C)C)O2)C1=O,"[-0.509746, 0.37406, -0.19535, 0.367181, -0.502387, -0.225744, -0.026282, -0.1263, 0.006765, 0.254307, -0.179147, -0.188367, 0.160157, 0.142728, -0.399814, -0.376427, -0.213193, 0.34569, -0.567214, 0.466973, 0.163276, 0.130389, 0.131506, 0.109522, 0.11564, 0.081447, 0.14368, 0.150185, 0.121248, 0.121113, 0.124104]"
Fc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](C#N)[C@H]2O)c1,"[-0.11773, 0.046822, 0.518765, -0.626332, -0.454088, 0.666561, -0.65432, -0.176147, 0.219555, -0.328144, 0.082969, 0.08043, -0.628964, 0.177524, -0.559584, -0.170407, 0.354988, -0.53712, 0.162603, -0.593239, -0.020493, 0.421891, 0.080559, 0.071125, 0.073833, 0.073833, 0.383783, 0.083068, 0.451885, 0.186061, 0.092401, 0.449314, 0.188594]"
C=C(C)CNc1nc2nonc2nc1NCCOC,"[-0.404877, 0.184956, -0.380716, -0.017374, -0.312018, 0.323581, -0.493914, 0.256871, -0.345993, 0.060211, -0.345781, 0.25816, -0.492558, 0.327479, -0.30953, 0.003157, 0.038911, -0.302165, -0.132271, 0.144263, 0.144072, 0.121686, 0.122136, 0.125096, 0.082996, 0.085471, 0.331565, 0.340658, 0.0804, 0.079936, 0.07426, 0.068413, 0.088409, 0.088457, 0.106051]"
Clc1c2c(sc1C(=O)NN1CCOCC1)cccc2F,"[-0.060112, 0.119007, -0.128224, 0.051257, 0.063117, -0.185843, 0.561557, -0.658656, -0.331933, -0.076219, -0.106267, 0.050479, -0.348158, 0.050479, -0.106267, -0.160512, -0.040612, -0.241874, 0.28931, -0.155957, 0.330374, 0.091884, 0.091884, 0.075311, 0.075311, 0.075311, 0.075311, 0.091884, 0.091884, 0.137425, 0.121776, 0.157077]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@]4(C(=O)C2)C[C@@H](O)[C@@H](C4)CC3)CCC1,"[-0.829157, 0.684202, -0.82278, 0.034465, -0.364926, -0.039762, 0.126474, -0.377676, -0.065218, 0.008868, 0.498273, -0.58296, -0.299204, -0.227522, 0.256021, -0.666719, -0.043168, -0.195823, -0.146521, -0.149136, -0.181778, -0.109038, -0.160336, 0.110425, 0.109592, 0.105036, 0.062031, 0.120257, 0.111362, 0.118519, 0.055829, 0.129278, 0.120949, 0.09599, 0.100111, 0.026614, 0.43585, 0.071779, 0.094392, 0.079293, 0.074268, 0.065995, 0.072439, 0.079457, 0.070474, 0.074289, 0.067189, 0.066887, 0.073094, 0.062022]"
CC(C)(C)OC(=O)NC12CCCC(C(=O)[O-])(C1)C2,"[-0.431272, 0.456515, -0.431272, -0.431272, -0.405906, 0.759124, -0.666135, -0.525159, 0.309631, -0.206916, -0.099172, -0.153362, 0.021757, 0.698769, -0.839628, -0.843157, -0.270345, -0.270345, 0.123506, 0.123506, 0.123506, 0.123506, 0.123506, 0.123506, 0.123506, 0.123506, 0.123506, 0.35632, 0.078798, 0.078798, 0.06867, 0.06867, 0.075958, 0.075958, 0.103356, 0.103356, 0.103356, 0.103356]"
[NH3+]Cc1cc(Br)nc(I)c1,"[-0.433181, -0.004866, 0.156128, -0.234508, 0.287889, -0.114607, -0.402035, 0.237086, -0.080231, -0.216012, 0.397863, 0.397863, 0.397863, 0.128946, 0.128946, 0.181594, 0.171264]"
CN(C)c1nc(Cl)c(C#N)c2c1CCN2Cc1ccccc1,"[-0.220651, -0.051023, -0.220651, 0.299738, -0.495808, 0.314841, -0.123569, -0.22306, 0.35183, -0.585398, 0.195772, -0.166272, -0.151008, -0.007506, -0.085462, -0.057001, 0.074064, -0.148039, -0.094108, -0.101863, -0.094108, -0.148039, 0.108788, 0.108788, 0.108788, 0.108788, 0.108788, 0.108788, 0.098273, 0.098273, 0.076811, 0.076811, 0.087978, 0.087978, 0.116681, 0.108358, 0.108388, 0.108358, 0.116681]"
N#Cc1cnc2sc(-c3ccccc3)cc2c1N,"[-0.550687, 0.344018, -0.173183, 0.114291, -0.467207, 0.171629, 0.013267, 0.012877, 0.0634, -0.13778, -0.088964, -0.101253, -0.092533, -0.133748, -0.194253, -0.094945, 0.313367, -0.589306, 0.11418, 0.112674, 0.110255, 0.110265, 0.110255, 0.112674, 0.159155, 0.380775, 0.380775]"
CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,"[-0.349403, -0.006689, 0.209591, -0.124863, -0.048877, -0.045079, 0.031603, 0.317475, -0.518952, 0.24851, -0.163171, -0.051131, -0.094718, -0.07712, -0.129149, 0.483167, -0.618694, 0.018248, -0.561385, -0.392469, 0.116982, 0.116982, 0.116982, 0.102632, 0.102632, 0.190992, 0.128937, 0.116492, 0.121639, 0.114929, 0.321954, 0.321954]"
Cc1occc1C(=O)n1cc(Br)cn1,"[-0.425429, 0.333501, -0.160056, 0.025969, -0.211852, -0.226941, 0.548512, -0.555215, 0.068296, -0.086344, 0.003445, -0.072271, 0.005709, -0.35127, 0.151871, 0.151871, 0.151871, 0.143236, 0.166701, 0.172605, 0.165792]"
Clc1c(C=NOc2c(C([O-])=O)cccc2)c(Cl)ccc1,"[-0.103332, 0.127227, -0.058042, 0.054799, -0.177588, -0.136139, 0.227044, -0.162116, 0.718799, -0.822831, -0.829737, -0.089321, -0.124736, -0.06202, -0.214592, 0.128473, -0.10611, -0.166058, -0.042108, -0.168276, 0.145901, 0.113771, 0.109318, 0.115661, 0.111866, 0.14081, 0.128526, 0.140812]"
Cc1nccnc1-c1cccc(-c2ccn(CC(O)C(F)(F)F)n2)c1,"[-0.404245, 0.255004, -0.391074, 0.058123, 0.053314, -0.373446, 0.141151, 0.033068, -0.136498, -0.083284, -0.12629, 0.054749, 0.145998, -0.280242, -0.073927, 0.195786, -0.119734, 0.045472, -0.587716, 0.714822, -0.251984, -0.251984, -0.251984, -0.43024, -0.171481, 0.13577, 0.13577, 0.13577, 0.109737, 0.110157, 0.119718, 0.115114, 0.102172, 0.157176, 0.152554, 0.122684, 0.122684, 0.129063, 0.463073, 0.125198]"
CC(=O)Nc1ccc(Cl)c(C(=O)NC(CF)Cc2ccccc2)c1,"[-0.492773, 0.678549, -0.728906, -0.445513, 0.231514, -0.161556, -0.136961, 0.113833, -0.114847, -0.085502, 0.570022, -0.674234, -0.428114, 0.133659, 0.056603, -0.210158, -0.225067, 0.105567, -0.157071, -0.095923, -0.116828, -0.094592, -0.160649, -0.189397, 0.161376, 0.161376, 0.161376, 0.37879, 0.143411, 0.141933, 0.351246, 0.073242, 0.069859, 0.069859, 0.105168, 0.105168, 0.112466, 0.10643, 0.107546, 0.10643, 0.112466, 0.160202]"
COC(=O)NC(C(=O)c1ccccc1)[NH+]1CCOCC1,"[-0.128963, -0.272257, 0.744204, -0.63849, -0.493784, 0.116599, 0.389663, -0.427932, -0.053255, -0.096739, -0.092093, -0.064894, -0.092093, -0.096739, -0.041404, -0.085773, 0.04738, -0.322107, 0.04738, -0.085773, 0.115613, 0.115613, 0.115613, 0.379099, 0.114609, 0.127494, 0.120876, 0.118291, 0.120876, 0.127494, 0.322558, 0.13239, 0.13239, 0.084845, 0.084845, 0.084845, 0.084845, 0.13239, 0.13239]"
CC(C)CCc1[nH]nc(C(=O)[O-])c1I,"[-0.363758, 0.122843, -0.363758, -0.154144, -0.185907, 0.183178, -0.11185, -0.381803, 0.012755, 0.698237, -0.801975, -0.823144, -0.154519, -0.043388, 0.10193, 0.10193, 0.10193, 0.042675, 0.10193, 0.10193, 0.10193, 0.073717, 0.073717, 0.099403, 0.099403, 0.366738]"
CC1(C)CN(c2cc(Br)cnc2C(N)=O)CCO1,"[-0.431445, 0.360641, -0.431445, -0.124692, -0.195804, 0.141489, -0.160338, 0.0833, -0.103924, 0.045067, -0.367897, 0.039576, 0.605271, -0.663915, -0.697313, -0.071447, 0.049474, -0.35624, 0.12575, 0.12575, 0.12575, 0.12575, 0.12575, 0.12575, 0.094822, 0.094822, 0.127496, 0.116457, 0.393267, 0.393267, 0.08614, 0.08614, 0.066365, 0.066365]"
Cc1ncsc1CCOc1c(N)c(C)nn1C,"[-0.383699, 0.224044, -0.450989, 0.020083, 0.040471, -0.059932, -0.176265, 0.072885, -0.263358, 0.140353, 0.013811, -0.689273, 0.152074, -0.364598, -0.541085, 0.132452, -0.234829, 0.129815, 0.129407, 0.133126, 0.160193, 0.113649, 0.111862, 0.079702, 0.072924, 0.336202, 0.34568, 0.12877, 0.128478, 0.123903, 0.117495, 0.135614, 0.121035]"
Cn1ccnc1-c1nccn1CC(C)(C)N1CCc2ccccc2C1,"[-0.229239, 0.070179, -0.121798, -0.026867, -0.524618, 0.177969, 0.182586, -0.524925, -0.030203, -0.112966, 0.033745, -0.121888, 0.284971, -0.409443, -0.421706, -0.286251, -0.022744, -0.189278, 0.063274, -0.160587, -0.112429, -0.114358, -0.15313, 0.03622, -0.057655, 0.123468, 0.132049, 0.125831, 0.154837, 0.128051, 0.128634, 0.160343, 0.086512, 0.109869, 0.116875, 0.126765, 0.115843, 0.122818, 0.120118, 0.121852, 0.080438, 0.058164, 0.087392, 0.096127, 0.11046, 0.103539, 0.106676, 0.111152, 0.081872, 0.061458]"
O=C([O-])C1(S(=O)(=O)c2cc(Cl)ccc2Cl)CCC1,"[-0.774037, 0.695863, -0.802451, -0.127142, 1.089247, -0.640892, -0.651408, -0.143743, -0.133031, 0.155364, -0.120093, -0.098208, -0.130913, 0.148285, -0.075729, -0.157445, -0.124704, -0.159848, 0.157923, 0.158241, 0.164483, 0.099544, 0.099544, 0.08603, 0.08603, 0.099544, 0.099544]"
Cc1cc2n(n1)CC(C[NH2+]C(c1nccn1C)C(C)C)CN2,"[-0.386022, 0.276872, -0.452167, 0.280479, 0.083552, -0.565824, -0.070907, -0.038684, -0.038593, -0.223582, 0.03784, 0.212138, -0.50742, -0.04652, -0.141954, 0.056698, -0.242508, 0.078126, -0.371909, -0.364386, -0.016017, -0.443459, 0.127723, 0.134512, 0.127485, 0.171158, 0.105667, 0.093705, 0.09642, 0.135769, 0.119187, 0.362277, 0.3385, 0.119456, 0.124797, 0.154876, 0.120374, 0.135349, 0.143379, 0.07956, 0.113154, 0.112637, 0.113951, 0.107038, 0.108014, 0.119605, 0.072189, 0.102671, 0.344794]"
CC[NH2+]C(C)(C#N)CCOc1cc(F)cc(F)c1,"[-0.358788, 0.059053, -0.275141, 0.28753, -0.441143, 0.266529, -0.42542, -0.266169, 0.072626, -0.245214, 0.329796, -0.399081, 0.360874, -0.159402, -0.418416, 0.360874, -0.159402, -0.399081, 0.125221, 0.125221, 0.125221, 0.115281, 0.115281, 0.371277, 0.371277, 0.163355, 0.163355, 0.163355, 0.139764, 0.139764, 0.082739, 0.082739, 0.170391, 0.185343, 0.170391]"
O=C1O[C@H]([C@H]2OC(C)(C)OC2)C(OCC=C)=C1OCC=C,"[-0.59767, 0.554667, -0.339501, 0.058812, 0.139731, -0.390677, 0.554482, -0.479494, -0.470829, -0.384947, 0.0102, 0.158641, -0.169065, 0.066024, -0.068405, -0.338866, -0.085443, -0.231842, 0.06311, -0.065667, -0.339591, 0.128553, 0.079922, 0.138503, 0.139762, 0.138098, 0.136034, 0.138834, 0.13984, 0.092704, 0.074926, 0.099434, 0.09749, 0.111275, 0.147848, 0.141444, 0.075572, 0.078729, 0.112594, 0.143748, 0.141022]"
Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)N1CCOCC1,"[-0.407602, 0.262045, -0.209005, 0.158245, 0.163921, -0.190353, 0.061828, -0.208462, 0.108549, -0.207983, 0.062309, -0.192457, -0.199206, -0.637716, -0.313225, -0.205141, 0.550995, -0.697306, -0.148476, -0.059786, 0.047563, -0.358124, 0.049876, -0.069689, 0.136411, 0.137404, 0.149062, 0.07564, 0.081514, 0.054964, 0.106187, 0.115289, 0.088972, 0.129718, 0.107167, 0.05339, 0.084863, 0.07551, 0.086082, 0.074232, 0.112699, 0.109809, 0.165895, 0.101561, 0.091275, 0.090865, 0.064046, 0.063488, 0.086164, 0.090484, 0.10651]"
C[NH+](C)C(C#N)Cc1cccc(Br)c1,"[-0.257103, 0.050716, -0.257103, 0.0817, 0.296191, -0.439513, -0.235618, 0.123198, -0.153762, -0.06588, -0.152824, 0.123619, -0.147507, -0.206782, 0.155949, 0.155949, 0.155949, 0.345441, 0.155949, 0.155949, 0.155949, 0.168701, 0.137825, 0.137825, 0.128268, 0.116262, 0.133015, 0.137634]"
Cn1c(-c2ccncc2)nnc1-c1noc(C[NH3+])n1,"[-0.235164, 0.029988, 0.240013, 0.060084, -0.162659, 0.117317, -0.410046, 0.117941, -0.156422, -0.335676, -0.316735, 0.184547, 0.274788, -0.256718, -0.072153, 0.414328, -0.081519, -0.420958, -0.486585, 0.145006, 0.137482, 0.138522, 0.146767, 0.101237, 0.100763, 0.140317, 0.184131, 0.184218, 0.396238, 0.395324, 0.425622]"
S1C(=O)NC(=O)[C@@H]1Cc1cc2c(cc1)OCC1(C2)CCCCC1,"[-0.105799, 0.546572, -0.562302, -0.463014, 0.612154, -0.584758, -0.112229, -0.180309, 0.075986, -0.189189, 0.00611, 0.205626, -0.216124, -0.142933, -0.283929, 0.019344, 0.10828, -0.217658, -0.174836, -0.123023, -0.124069, -0.123023, -0.174836, 0.426572, 0.160606, 0.104411, 0.104411, 0.126487, 0.128136, 0.107579, 0.072841, 0.072841, 0.094534, 0.094534, 0.07605, 0.07605, 0.06853, 0.06853, 0.066341, 0.066341, 0.06853, 0.06853, 0.07605, 0.07605]"
COc1c(Cl)c(O)c(C[NH3+])c(OC)c1Cl,"[-0.12937, -0.263629, 0.175145, -0.101841, -0.063232, 0.244542, -0.476489, -0.163943, 0.049936, -0.428716, 0.183347, -0.21146, -0.130002, -0.089724, -0.05874, 0.106017, 0.106017, 0.106017, 0.449429, 0.108406, 0.108406, 0.389107, 0.389107, 0.389107, 0.104189, 0.104189, 0.104189]"
COCCNC(=O)C(O)C(C)c1ccc(C)cc1,"[-0.132902, -0.313672, 0.040902, 0.009418, -0.378767, 0.506909, -0.691635, 0.103126, -0.57675, -0.022291, -0.366771, 0.061396, -0.154554, -0.164011, 0.151228, -0.375681, -0.164011, -0.154554, 0.09346, 0.09346, 0.09346, 0.064525, 0.064525, 0.082488, 0.082488, 0.334664, 0.085079, 0.409066, 0.071473, 0.119393, 0.119393, 0.119393, 0.110035, 0.109385, 0.116971, 0.116971, 0.116971, 0.109385, 0.110035]"
Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C)CCC2)cc1,"[-0.388865, 0.203058, -0.151555, -0.067327, -0.127643, 1.0543, -0.629174, -0.651165, -0.111694, 0.476138, -0.644436, -0.055916, -0.219798, -0.234342, -0.159601, -0.121188, -0.173812, -0.068109, -0.150052, 0.12769, 0.128386, 0.134418, 0.132326, 0.129686, 0.119736, 0.11662, 0.11466, 0.120374, 0.113445, 0.121743, 0.093648, 0.110168, 0.085954, 0.094174, 0.117984, 0.100651, 0.126942, 0.132577]"
CCc1nc(CNC(=O)CC2C=NC3C=CC=CN23)cc(=O)[nH]1,"[-0.311607, -0.190745, 0.473522, -0.565027, 0.317194, -0.040028, -0.391813, 0.595812, -0.677604, -0.339601, 0.1059, 0.112369, -0.45059, 0.258883, -0.211246, -0.074736, -0.246449, 0.008858, -0.19081, -0.386181, 0.61389, -0.710508, -0.389506, 0.110334, 0.111777, 0.115732, 0.107541, 0.119876, 0.111352, 0.106403, 0.359071, 0.141759, 0.142553, 0.083898, 0.130907, 0.05371, 0.115992, 0.11541, 0.115437, 0.108918, 0.160866, 0.378489]"
CCN1c2ccccc2C(=O)NC12CCN(C(=O)c1ccccc1)CC2,"[-0.352238, 0.027725, -0.222738, 0.202313, -0.217146, -0.04791, -0.155782, -0.06815, -0.179644, 0.582413, -0.722136, -0.480368, 0.363094, -0.253852, -0.018995, -0.147259, 0.504038, -0.698539, -0.041227, -0.124656, -0.089612, -0.094968, -0.088068, -0.122491, 0.008095, -0.266899, 0.112138, 0.112138, 0.112138, 0.07874, 0.07874, 0.119364, 0.112491, 0.110903, 0.105545, 0.35311, 0.122247, 0.122247, 0.085405, 0.085405, 0.123091, 0.112205, 0.108498, 0.112205, 0.123091, 0.085405, 0.085405, 0.122247, 0.122247]"
[O-]C(=O)c1cc2n(C)c(-c3cocc3)c(C3CCCC3)c2cc1,"[-0.830297, 0.718871, -0.83179, -0.075438, -0.22595, 0.103376, -0.014914, -0.215195, 0.058175, -0.020727, -0.011092, -0.147264, 0.020647, -0.244044, -0.118135, 0.043558, -0.155852, -0.120745, -0.1214, -0.153839, -0.046854, -0.124458, -0.17462, 0.127626, 0.11752, 0.110334, 0.112634, 0.142115, 0.131764, 0.158881, 0.055995, 0.069407, 0.063852, 0.064724, 0.064697, 0.055476, 0.062948, 0.061779, 0.067437, 0.10997, 0.110827]"
CCCN(C(=O)NCc1nnc2n1CCC2)C1C2CCOC2C1(C)C,"[-0.324578, -0.106498, -0.028497, -0.247702, 0.623097, -0.69991, -0.442603, -0.02809, 0.271674, -0.40746, -0.44467, 0.313667, -0.07529, -0.020827, -0.125143, -0.202826, 0.054952, -0.080691, -0.17778, 0.074965, -0.365755, 0.124234, 0.129862, -0.379924, -0.379924, 0.103689, 0.103689, 0.103689, 0.075914, 0.075914, 0.084246, 0.084246, 0.327026, 0.112368, 0.112368, 0.097836, 0.097836, 0.093894, 0.093894, 0.120344, 0.120344, 0.051744, 0.086392, 0.092715, 0.092715, 0.056462, 0.056462, 0.053142, 0.108132, 0.108132, 0.108132, 0.108132, 0.108132, 0.108132]"
Cc1nn(C)c(Cl)c1I,"[-0.383856, 0.249393, -0.448596, 0.190631, -0.253772, 0.114992, -0.047995, -0.208269, -0.023668, 0.135127, 0.135127, 0.135127, 0.135253, 0.135253, 0.135253]"
Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,"[-0.688068, 0.573532, -0.660359, 0.177105, -0.18294, -0.114071, -0.119052, -0.183031, 0.110815, -0.347461, 1.141606, -0.54605, -0.532467, -0.136491, -0.048353, -0.146302, 0.184516, -0.118559, -0.143915, -0.040423, 0.398251, 0.373328, 0.124845, 0.107976, 0.109063, 0.12355, 0.141466, 0.156766, 0.15788, 0.126842]"
[NH3+]C(c1c(F)ccc(Br)c1F)C1CC1,"[-0.475387, 0.173345, -0.192461, 0.280424, -0.143066, -0.224332, -0.073393, -0.031138, -0.090915, 0.22813, -0.126792, -0.081572, -0.228271, -0.228271, 0.399838, 0.399838, 0.399838, 0.113929, 0.163734, 0.148681, 0.104874, 0.120742, 0.120742, 0.120742, 0.120742]"
O=S(=O)(Oc1cccc(F)c1)c1c(F)cccc1F,"[-0.582914, 1.269263, -0.582914, -0.346164, 0.327757, -0.23421, -0.035794, -0.268841, 0.329992, -0.162322, -0.370073, -0.364716, 0.345197, -0.135838, -0.247693, 0.024644, -0.247693, 0.345197, -0.135838, 0.142046, 0.122535, 0.151107, 0.171085, 0.176097, 0.13399, 0.176097]"
CC[NH2+]CCNC(=O)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.365337, 0.053329, -0.190735, -0.036326, -0.002347, -0.367874, 0.564321, -0.621475, -0.416386, 0.456931, -0.499939, -0.114184, 0.0873, -0.252912, -0.237841, 0.179659, -0.145837, 0.417302, -0.637633, -0.128855, -0.127787, -0.111719, -0.195782, 0.121239, 0.120793, 0.127069, 0.095046, 0.100817, 0.360311, 0.359307, 0.095232, 0.113156, 0.085141, 0.109925, 0.314892, 0.407422, 0.091524, 0.126424, 0.132992, 0.130153, 0.127635, 0.080294, 0.075793, 0.076038, 0.076844, 0.076467, 0.07874, 0.106734, 0.10414]"
[NH3+]CC(O)c1noc2ccc(Br)cc12,"[-0.425488, -0.03429, 0.196614, -0.605359, 0.109024, -0.258913, -0.085913, 0.202567, -0.161987, -0.109938, 0.100002, -0.135537, -0.142895, -0.061156, 0.395795, 0.395795, 0.395795, 0.11597, 0.11597, 0.103111, 0.436429, 0.15916, 0.140584, 0.154663]"
CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccccn1,"[-0.374584, 0.061851, -0.374584, 0.419331, -0.446751, -0.099316, -0.143493, -0.12272, -0.12326, -0.12272, -0.143493, 0.604978, -0.602022, -0.30544, 0.082117, 0.209053, -0.163294, -0.027317, -0.148209, 0.107615, -0.432144, 0.125772, 0.125772, 0.125772, 0.125772, 0.125772, 0.125772, 0.093544, 0.093544, 0.075978, 0.075978, 0.070417, 0.070417, 0.075978, 0.075978, 0.093544, 0.093544, 0.0886, 0.129157, 0.125954, 0.130568, 0.096574]"
O=C1CC(C(=O)OCc2ccc(OC(F)(F)F)cc2)C1,"[-0.551803, 0.572289, -0.304665, -0.097925, 0.629959, -0.609846, -0.298363, 0.030039, 0.038913, -0.11059, -0.212042, 0.289491, -0.394639, 0.971532, -0.258387, -0.258387, -0.258387, -0.212042, -0.11059, -0.304665, 0.153223, 0.153223, 0.11333, 0.088857, 0.088857, 0.126709, 0.146378, 0.146378, 0.126709, 0.153223, 0.153223]"
Cc1ccc(C(=O)C(C#N)c2nc3cc(Cl)ccc3s2)c(=O)[nH]1,"[-0.429702, 0.383489, -0.277302, 0.040459, -0.260185, 0.490683, -0.494521, -0.189476, 0.340809, -0.470927, 0.218503, -0.408321, 0.20612, -0.223968, 0.160122, -0.139402, -0.155384, -0.101865, -0.018599, 0.01318, 0.555258, -0.654826, -0.359778, 0.154356, 0.154356, 0.154356, 0.152328, 0.134826, 0.180595, 0.159939, 0.142323, 0.146901, 0.395654]"
Brc1cc2c(s1)NCC2C1CCOCC1,"[-0.097002, -0.037249, -0.197115, -0.077041, 0.121534, 0.008942, -0.412114, 0.004128, -0.031139, 0.020645, -0.202424, 0.077846, -0.368985, 0.077846, -0.202424, 0.146103, 0.336704, 0.071896, 0.071896, 0.066656, 0.053695, 0.086379, 0.086379, 0.055522, 0.055522, 0.055522, 0.055522, 0.086379, 0.086379]"
C[NH+]1CCN(c2ccc(C#N)c(Br)c2F)CC1,"[-0.244334, 0.036253, -0.067128, -0.066077, -0.177876, 0.102491, -0.16593, -0.084334, -0.00052, 0.321354, -0.508939, -0.031086, -0.047352, 0.16947, -0.12195, -0.066077, -0.067128, 0.144498, 0.144498, 0.144498, 0.338925, 0.12921, 0.12921, 0.10726, 0.10726, 0.152257, 0.14861, 0.10726, 0.10726, 0.12921, 0.12921]"
FC(F)(F)c1ccccc1N1C=Cc2c(cnc3ncnn23)C1,"[-0.251805, 0.772624, -0.251805, -0.251805, -0.202144, -0.07621, -0.086658, -0.055176, -0.155214, 0.160082, -0.086004, 0.102545, -0.342674, 0.207409, -0.076398, 0.105448, -0.517029, 0.43801, -0.603783, 0.213064, -0.392784, 0.078973, -0.022796, 0.133103, 0.12597, 0.124223, 0.145428, 0.160605, 0.138519, 0.123732, 0.152977, 0.094787, 0.094787]"
O=C1OCC(C(=O)C)c2c1c(O)cc(OC)c2C,"[-0.66946, 0.632295, -0.320231, 0.052546, -0.187242, 0.570586, -0.5669, -0.494782, 0.066044, -0.295181, 0.393168, -0.512327, -0.401546, 0.272374, -0.187041, -0.134856, -0.036111, -0.359836, 0.090483, 0.111598, 0.122352, 0.160997, 0.151241, 0.182062, 0.468836, 0.178916, 0.110568, 0.11078, 0.116121, 0.123839, 0.124381, 0.126325]"
COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314,"[-0.127124, -0.243859, 0.148002, -0.218796, -0.161124, 0.073713, -0.125474, 0.115747, -0.288514, 0.095674, 0.173263, -0.302804, 0.722347, -0.512348, -0.645784, -0.183712, -0.101191, -0.075274, 0.112701, -0.219726, 0.001572, -0.251539, -0.031907, -0.191738, 0.063002, 0.104979, 0.104979, 0.104979, 0.126644, 0.115528, 0.093263, 0.074634, 0.169628, 0.169628, 0.169628, 0.122728, 0.138056, 0.105864, 0.111718, 0.116425, 0.116425, 0.337668, 0.148833, 0.148833, 0.148833, 0.110931, 0.110931, 0.11188, 0.11188]"
[O-][N+](=O)c1c(O)oc2c(ccc(OCCOc3ccccc3)c2)c1=O,"[-0.453431, 0.65925, -0.473058, -0.2836, 0.567888, -0.463255, -0.201197, 0.273278, -0.18102, -0.020958, -0.244767, 0.31867, -0.233901, 0.027275, 0.038778, -0.273633, 0.265242, -0.249672, -0.068188, -0.145316, -0.079415, -0.227316, -0.317631, 0.443172, -0.57934, 0.508617, 0.128198, 0.152707, 0.090481, 0.09008, 0.08092, 0.080449, 0.127912, 0.109389, 0.105503, 0.109867, 0.132378, 0.185643]"
CC1C([NH2+]CCc2cnn(C)c2)CC1c1ccccc1,"[-0.359908, 0.00465, 0.124481, -0.220898, -0.005849, -0.172431, -0.000439, -0.066555, -0.458267, 0.243478, -0.26692, -0.158115, -0.238563, -0.033404, 0.084501, -0.158285, -0.094481, -0.116645, -0.094481, -0.158285, 0.108098, 0.108098, 0.108098, 0.079911, 0.086292, 0.358693, 0.358693, 0.104995, 0.104995, 0.106313, 0.106313, 0.136867, 0.132321, 0.132321, 0.132321, 0.167399, 0.109174, 0.109174, 0.069997, 0.10791, 0.103612, 0.103302, 0.103612, 0.10791]"
S=C(Nc1cc2c(cc1)COC2=O)Nc1cc(C)ccc1,"[-0.773879, 0.489395, -0.385098, 0.225334, -0.149531, -0.111719, 0.071343, -0.121366, -0.137207, 0.014506, -0.310436, 0.602176, -0.620061, -0.377075, 0.23305, -0.257455, 0.175292, -0.373889, -0.176223, -0.082888, -0.19959, 0.375104, 0.150006, 0.139121, 0.14332, 0.121328, 0.121328, 0.370801, 0.137229, 0.119628, 0.119628, 0.119628, 0.112556, 0.111312, 0.124333]"
CCCC(C)N(C)c1c(C[NH3+])cnc2ccccc12,"[-0.324367, -0.067295, -0.1984, 0.169065, -0.395617, -0.214274, -0.228746, 0.146443, -0.063806, 0.01258, -0.435505, 0.080116, -0.456168, 0.218107, -0.171196, -0.075379, -0.091649, -0.108298, -0.043438, 0.098119, 0.098119, 0.098119, 0.064518, 0.064518, 0.079986, 0.079986, 0.048603, 0.117355, 0.117355, 0.117355, 0.102825, 0.102825, 0.102825, 0.109178, 0.109178, 0.389428, 0.389428, 0.389428, 0.112714, 0.120375, 0.116275, 0.115806, 0.10351]"
CCC(CC)(Nc1ccc(Br)cc1C)C(=O)[O-],"[-0.3189, -0.13726, 0.125273, -0.13726, -0.3189, -0.509781, 0.173476, -0.152256, -0.152633, 0.111463, -0.162844, -0.209389, 0.107951, -0.356741, 0.661685, -0.814918, -0.808029, 0.100373, 0.100373, 0.100373, 0.075866, 0.075866, 0.075866, 0.075866, 0.100373, 0.100373, 0.100373, 0.260298, 0.123929, 0.128369, 0.131198, 0.116522, 0.116522, 0.116522]"
OCc1ccc(C(F)(F)F)cc1I,"[-0.627446, 0.099479, 0.053394, -0.049171, -0.099988, -0.116754, 0.768685, -0.255736, -0.255736, -0.255736, -0.099988, -0.049171, -0.081162, 0.441741, 0.059569, 0.059569, 0.133283, 0.137583, 0.137583]"
O=C1N=C(NC23CC4CC(C2)CC(C3)C4)OC12CCOCC2,"[-0.629949, 0.540228, -0.738625, 0.640257, -0.418492, 0.296268, -0.247157, 0.04814, -0.194654, 0.04814, -0.247157, -0.194654, 0.04814, -0.247157, -0.194654, -0.300095, 0.199242, -0.248239, 0.085681, -0.368288, 0.085681, -0.248239, 0.376704, 0.091062, 0.091062, 0.053065, 0.073951, 0.073951, 0.053065, 0.091062, 0.091062, 0.073951, 0.073951, 0.053065, 0.091062, 0.091062, 0.073951, 0.073951, 0.125675, 0.125675, 0.064227, 0.064227, 0.064227, 0.064227, 0.125675, 0.125675]"
Cc1cnn(C2CC(C(C)(C)C)CCC2C(=O)[O-])c1,"[-0.348064, 0.063945, -0.090798, -0.449559, 0.161961, 0.08415, -0.218536, -0.015611, 0.235255, -0.384643, -0.384643, -0.384643, -0.157808, -0.125403, -0.170652, 0.709344, -0.848312, -0.822148, -0.15607, 0.116904, 0.116904, 0.116904, 0.134447, 0.076463, 0.089961, 0.089961, 0.056467, 0.105097, 0.105097, 0.105097, 0.105097, 0.105097, 0.105097, 0.105097, 0.105097, 0.105097, 0.078575, 0.078575, 0.080588, 0.080588, 0.087391, 0.152635]"
CCC(NC(=O)C(c1ccccc1)[NH+](C)CC)c1nc(C)cs1,"[-0.321512, -0.140258, 0.120387, -0.428304, 0.546681, -0.596181, -0.07409, 0.03944, -0.131803, -0.087582, -0.086825, -0.087582, -0.131803, 0.026876, -0.243198, 0.008072, -0.363625, 0.148371, -0.468005, 0.29341, -0.388534, -0.287939, 0.079981, 0.106738, 0.106738, 0.106738, 0.088706, 0.088706, 0.084382, 0.327924, 0.166291, 0.121445, 0.111546, 0.111374, 0.111546, 0.121445, 0.317464, 0.144958, 0.144958, 0.144958, 0.103254, 0.103254, 0.12689, 0.12689, 0.12689, 0.130876, 0.130876, 0.130876, 0.188299]"
CNC(=O)C([NH2+]C)c1ccc(Br)s1,"[-0.151389, -0.330207, 0.516036, -0.637539, -0.02208, -0.146205, -0.206977, -0.050202, -0.119549, -0.160239, 0.013612, -0.046054, 0.062815, 0.104653, 0.108444, 0.107272, 0.342027, 0.176061, 0.358062, 0.341986, 0.130549, 0.143208, 0.148421, 0.158837, 0.158457]"
[NH3+]CCN1CCN(c2ccccc2Cl)S1(=O)=O,"[-0.434308, 0.030775, -0.048877, -0.310021, -0.032028, -0.009541, -0.326975, 0.125554, -0.154767, -0.090263, -0.068485, -0.15599, 0.08696, -0.114649, 1.220387, -0.623765, -0.625175, 0.401003, 0.401003, 0.401003, 0.100184, 0.100184, 0.109461, 0.109461, 0.096074, 0.096074, 0.0933, 0.0933, 0.144605, 0.120256, 0.124116, 0.141142]"
CC1(C)[NH2+]C2CN(C(=O)OCc3ccccc3)CC2CO1,"[-0.472061, 0.509816, -0.472061, -0.342184, 0.143019, -0.075232, -0.216402, 0.685519, -0.695098, -0.298387, 0.033493, 0.06609, -0.144383, -0.09807, -0.102551, -0.09807, -0.144383, -0.035022, -0.094441, 0.045388, -0.35769, 0.151837, 0.151837, 0.151837, 0.151837, 0.151837, 0.151837, 0.378721, 0.378721, 0.107366, 0.101388, 0.101388, 0.087689, 0.087689, 0.113059, 0.108382, 0.104889, 0.108382, 0.113059, 0.09172, 0.09172, 0.107371, 0.085073, 0.085073]"
O=C(NC1CCCC1)C1C2CCC(C2)N1S(=O)(=O)c1ccccc1,"[-0.66773, 0.54136, -0.444664, 0.193376, -0.183112, -0.113674, -0.113674, -0.183112, -0.0246, -0.006265, -0.160709, -0.173723, 0.130982, -0.228467, -0.351761, 1.123615, -0.625197, -0.625197, -0.124028, -0.083942, -0.082814, -0.063877, -0.082814, -0.083942, 0.337811, 0.052558, 0.079849, 0.079849, 0.064341, 0.064341, 0.064341, 0.064341, 0.079849, 0.079849, 0.10339, 0.094533, 0.083769, 0.083769, 0.09152, 0.09152, 0.079643, 0.101891, 0.101891, 0.131182, 0.126062, 0.120427, 0.126062, 0.131182]"
O1O[C@@H](c2ccccc2)[C@@H]2O[C@@H]2[C@H]1c1ccccc1,"[-0.203288, -0.173615, 0.085097, 0.03785, -0.140685, -0.090534, -0.097565, -0.091392, -0.134424, 0.062306, -0.364639, 0.050178, 0.086732, 0.035523, -0.149484, -0.09348, -0.104981, -0.089938, -0.142771, 0.081243, 0.119476, 0.110224, 0.106868, 0.112367, 0.110145, 0.105699, 0.116048, 0.112836, 0.117716, 0.109203, 0.104172, 0.108649, 0.104463]"
Cn1c(Oc2cccnc2Br)c(C#N)c(=O)n(C)c1=O,"[-0.222732, -0.120129, 0.401226, -0.227218, 0.168463, -0.140218, -0.105203, 0.104786, -0.378074, 0.161334, -0.084945, -0.302108, 0.355202, -0.484615, 0.541499, -0.580912, -0.16771, -0.211177, 0.607374, -0.582835, 0.146377, 0.146377, 0.146377, 0.173371, 0.145745, 0.108406, 0.133779, 0.133779, 0.133779]"
O=C(O[C@@H]1OC=C(CO)[C@H]2[C@@]1(C)C(CO)=CC2)CC(C)C,"[-0.626291, 0.682703, -0.320758, 0.312572, -0.288984, -0.000147, -0.076187, 0.114746, -0.632917, -0.027843, 0.037647, -0.373962, -0.009421, 0.103301, -0.63174, -0.170984, -0.151507, -0.334075, 0.157591, -0.368499, -0.368499, 0.051815, 0.105187, 0.067436, 0.067436, 0.431133, 0.074158, 0.11545, 0.11545, 0.11545, 0.071457, 0.071457, 0.430828, 0.118136, 0.092335, 0.092335, 0.129776, 0.129776, 0.046922, 0.107787, 0.107787, 0.107787, 0.107787, 0.107787, 0.107787]"
COC(=O)C1=C(Cn2ccnc2)N(C)C(=O)NC1c1ccccc1,"[-0.1252, -0.246143, 0.606146, -0.592965, -0.290514, 0.181222, -0.112603, 0.029422, -0.124375, -0.040245, -0.526629, 0.105729, -0.129975, -0.219944, 0.649718, -0.71681, -0.449604, 0.151284, 0.033164, -0.13638, -0.091842, -0.101959, -0.091842, -0.13638, 0.114709, 0.114709, 0.114709, 0.133964, 0.133964, 0.164622, 0.128323, 0.11675, 0.123026, 0.123026, 0.123026, 0.372538, 0.071941, 0.110004, 0.108039, 0.105333, 0.108039, 0.110004]"
S(CC1C[NH+](Cc2c3ncnc(N)c3[nH]c2)C1)C,"[-0.159608, -0.175579, 0.009342, -0.053873, -0.005663, -0.04644, -0.130591, 0.150436, -0.519668, 0.26955, -0.599194, 0.435077, -0.656234, -0.043008, -0.223783, -0.001085, -0.063047, -0.346033, 0.117932, 0.10904, 0.079827, 0.128168, 0.097005, 0.335335, 0.126587, 0.118137, 0.077133, 0.379752, 0.395671, 0.36631, 0.148138, 0.1288, 0.129919, 0.132512, 0.152132, 0.137003]"
Cc1cccc(O)c1NCc1ccc2c(c1)OCO2,"[-0.353864, 0.08512, -0.212152, -0.099354, -0.269077, 0.244254, -0.533255, 0.034108, -0.443372, -0.016023, 0.072626, -0.163778, -0.195519, 0.149777, 0.165035, -0.257115, -0.283454, 0.230634, -0.282913, 0.115078, 0.115078, 0.115078, 0.109504, 0.105278, 0.137996, 0.458111, 0.264404, 0.06931, 0.06931, 0.110425, 0.140828, 0.147708, 0.085106, 0.085106]"
CC1(C2CCN(C(=O)NC3CC3c3ccccc3F)CC2)OCCO1,"[-0.465855, 0.471243, -0.10066, -0.168417, -0.007126, -0.2492, 0.632849, -0.729896, -0.467697, 0.131176, -0.301095, -0.08246, -0.026402, -0.129263, -0.124944, -0.07605, -0.234893, 0.243409, -0.159866, -0.007126, -0.168417, -0.385721, 0.041638, 0.041638, -0.385721, 0.138255, 0.138255, 0.138255, 0.079223, 0.088942, 0.088942, 0.074947, 0.074947, 0.33271, 0.081094, 0.129484, 0.129484, 0.110943, 0.11846, 0.108852, 0.11267, 0.14073, 0.074947, 0.074947, 0.088942, 0.088942, 0.073722, 0.073722, 0.073722, 0.073722]"
O=C([C@@H]([NH+]1CCOCC1)[C@H]([NH+]1CCOCC1)c1ccccc1)C,"[-0.447796, 0.510608, -0.081073, 0.011922, -0.092549, 0.050012, -0.319152, 0.047226, -0.089945, 0.032574, -0.018384, -0.083065, 0.046725, -0.322707, 0.054765, -0.094456, 0.011536, -0.141798, -0.084969, -0.082368, -0.077565, -0.130839, -0.506639, 0.163694, 0.338844, 0.132706, 0.086503, 0.080977, 0.091323, 0.077372, 0.09853, 0.131297, 0.14203, 0.124991, 0.339787, 0.121543, 0.148974, 0.080395, 0.090937, 0.100581, 0.076385, 0.117665, 0.127095, 0.134541, 0.115237, 0.113955, 0.112474, 0.121423, 0.158889, 0.183006, 0.196784]"
Cn1cc(C(=O)NC2C[NH2+]C3CCCOC23)cn1,"[-0.260117, 0.24922, -0.074244, -0.184083, 0.575433, -0.687485, -0.42805, 0.1018, -0.05599, -0.208769, 0.102104, -0.189031, -0.163281, 0.060512, -0.34937, 0.08194, -0.007369, -0.417565, 0.134546, 0.134546, 0.134546, 0.165448, 0.344448, 0.08888, 0.12401, 0.12401, 0.371014, 0.371014, 0.099947, 0.097673, 0.097673, 0.092564, 0.092564, 0.069436, 0.069436, 0.088969, 0.153619]"
N#Cc1cccc2ccnc(NC(CO)C(=O)[O-])c12,"[-0.50071, 0.320309, 0.013968, -0.102596, -0.082046, -0.102796, 0.114596, -0.260518, 0.10022, -0.472816, 0.369173, -0.368855, -0.021284, 0.09656, -0.637646, 0.670349, -0.769705, -0.756014, -0.088412, 0.142927, 0.129366, 0.126982, 0.130088, 0.094244, 0.271061, 0.079609, 0.063184, 0.063184, 0.377582]"
C[C@]12C3=C(CCCC3)[C@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21,"[-0.376784, 0.097846, -0.02463, 0.010669, -0.14922, -0.120424, -0.118562, -0.144194, -0.133277, 0.117116, -0.156029, -0.150279, 0.072948, -0.162892, 0.579192, -0.573796, -0.263358, 0.221537, -0.19003, -0.080119, -0.112227, -0.080119, -0.19003, 0.573844, -0.57415, -0.168786, 0.114596, 0.114596, 0.114596, 0.08069, 0.08069, 0.069334, 0.069334, 0.06829, 0.06829, 0.081354, 0.081354, 0.099477, 0.097791, 0.132663, 0.131521, 0.101988, 0.126499, 0.113127, 0.109935, 0.113127, 0.126499]"
CN1C(=O)CC(C)(C)Oc2c(N3CC[NH2+]CC3)cccc21,"[-0.213432, -0.128676, 0.565926, -0.671091, -0.378201, 0.412251, -0.434683, -0.434683, -0.293765, 0.104542, 0.084825, -0.210133, -0.06589, -0.025989, -0.193382, -0.025989, -0.06589, -0.194073, -0.095961, -0.186668, 0.067296, 0.120808, 0.120808, 0.120808, 0.152571, 0.152571, 0.132522, 0.132522, 0.132522, 0.132522, 0.132522, 0.132522, 0.090822, 0.090822, 0.110618, 0.110618, 0.377167, 0.377167, 0.110618, 0.110618, 0.090822, 0.090822, 0.122042, 0.111653, 0.127174]"
CC(C)OC1c2ccccc2C(=O)N1Cc1ccccc1,"[-0.408855, 0.303985, -0.408855, -0.372627, 0.240582, 0.002525, -0.120347, -0.071345, -0.104175, -0.0818, -0.091711, 0.506166, -0.653307, -0.222816, -0.044356, 0.070433, -0.145075, -0.094923, -0.109092, -0.094923, -0.145075, 0.119986, 0.119986, 0.119986, 0.035937, 0.119986, 0.119986, 0.119986, 0.078282, 0.125093, 0.115754, 0.11789, 0.119589, 0.096796, 0.096796, 0.107936, 0.108309, 0.107046, 0.108309, 0.107936]"
O=CNc1c(OCc2ccc(OC)cc2)ncnc1-c1occc1,"[-0.645187, 0.470361, -0.353692, 0.005485, 0.393599, -0.222152, 0.030046, 0.02726, -0.11302, -0.228924, 0.260804, -0.250915, -0.130673, -0.228924, -0.11302, -0.505487, 0.289968, -0.468729, 0.153626, 0.128766, -0.152027, 0.055517, -0.195804, -0.18902, 0.086871, 0.36061, 0.085034, 0.085034, 0.11774, 0.128941, 0.106449, 0.106449, 0.106449, 0.128941, 0.11774, 0.100143, 0.138504, 0.156321, 0.156914]"
CC(C#N)CN(C)C(=O)N(CCC(=O)[O-])C(C)(C)C,"[-0.353061, 0.009669, 0.357688, -0.548015, -0.055653, -0.124335, -0.23029, 0.611203, -0.663262, -0.362002, 0.022169, -0.311817, 0.753738, -0.826507, -0.871741, 0.365873, -0.411551, -0.411551, -0.411551, 0.126916, 0.126916, 0.126916, 0.129487, 0.102029, 0.102029, 0.112027, 0.112027, 0.112027, 0.065824, 0.065824, 0.116001, 0.116001, 0.11633, 0.11633, 0.11633, 0.11633, 0.11633, 0.11633, 0.11633, 0.11633, 0.11633]"
F[C@@]1(C(=O)OC)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H]([NH3+])[C@H]1F,"[-0.204376, 0.289783, 0.520468, -0.530715, -0.225732, -0.133339, -0.32702, 0.095207, 0.141933, -0.599549, 0.157711, -0.621829, 0.052863, -0.6355, 0.053237, -0.435305, 0.657625, -0.667035, -0.494003, 0.067567, -0.455911, 0.061742, -0.163702, 0.119589, 0.128769, 0.117974, 0.084548, 0.081412, 0.440978, 0.047792, 0.421907, 0.068241, 0.053553, 0.451948, 0.082128, 0.362185, 0.165376, 0.16081, 0.155823, 0.152007, 0.368953, 0.404473, 0.392844, 0.13457]"
Cc1cc(C2C[NH+](CC[NH3+])CCO2)c(C)n1C1CC1,"[-0.384587, 0.167158, -0.377234, -0.150493, 0.177685, -0.130123, 0.012317, -0.088201, 0.010812, -0.456385, -0.091518, 0.053459, -0.335137, 0.120707, -0.383034, -0.071348, 0.093222, -0.248385, -0.248385, 0.125382, 0.125382, 0.125382, 0.1371, 0.066966, 0.137367, 0.137367, 0.334878, 0.139366, 0.139366, 0.119482, 0.119482, 0.409675, 0.409675, 0.409675, 0.133968, 0.133968, 0.082761, 0.082761, 0.126566, 0.126566, 0.126566, 0.07755, 0.125556, 0.125556, 0.125556, 0.125556]"
[NH3+]CCCC(C(=O)N1CCc2ccccc21)c1ccco1,"[-0.444122, 0.058739, -0.163568, -0.131082, -0.172518, 0.508792, -0.617495, -0.154955, -0.014895, -0.173654, 0.035363, -0.147299, -0.120396, -0.099966, -0.187124, 0.140814, 0.192762, -0.249444, -0.203884, 0.016149, -0.170836, 0.394686, 0.394686, 0.394686, 0.092701, 0.092701, 0.088752, 0.088752, 0.081487, 0.081487, 0.126189, 0.080908, 0.080908, 0.104406, 0.104406, 0.117739, 0.106657, 0.111068, 0.115988, 0.163808, 0.148242, 0.128358]"
CC(C)(C)S(=O)(=O)c1cnc(N2CCCCC2)nc1N,"[-0.387652, 0.144206, -0.387652, -0.387652, 1.0684, -0.665017, -0.665017, -0.387522, 0.192626, -0.52945, 0.50589, -0.11357, -0.019806, -0.143961, -0.123992, -0.143961, -0.019806, -0.601976, 0.518721, -0.641683, 0.12955, 0.12955, 0.12955, 0.12955, 0.12955, 0.12955, 0.12955, 0.12955, 0.12955, 0.107551, 0.072531, 0.072531, 0.084348, 0.084348, 0.070492, 0.070492, 0.084348, 0.084348, 0.072531, 0.072531, 0.373436, 0.373436]"
CC(NC(=O)c1c(O)[nH]c2ccccc2c1=O)c1ccccc1,"[-0.390908, 0.185762, -0.42885, 0.615922, -0.696631, -0.422239, 0.512179, -0.495973, -0.389867, 0.226293, -0.202549, -0.064817, -0.117151, -0.084749, -0.125651, 0.430882, -0.666163, 0.042798, -0.145479, -0.097608, -0.109338, -0.097608, -0.145479, 0.120004, 0.120004, 0.120004, 0.062222, 0.338336, 0.482164, 0.400322, 0.146207, 0.116769, 0.114223, 0.108969, 0.109846, 0.10601, 0.106286, 0.10601, 0.109846]"
[O-][N+](=O)c1cc(/C=C2/N=C(NC(=O)C)N(C)C2)c(O)cc1,"[-0.463539, 0.607282, -0.464009, 0.018228, -0.14513, 0.031208, -0.291114, 0.227894, -0.630141, 0.513454, -0.462275, 0.709194, -0.639881, -0.505855, -0.175575, -0.231206, -0.093947, 0.321758, -0.491234, -0.231419, -0.090548, 0.13845, 0.128018, 0.376922, 0.156521, 0.174774, 0.172659, 0.129214, 0.103742, 0.12606, 0.103832, 0.103833, 0.469192, 0.165457, 0.138179]"
O=C([O-])Cc1c(C2CCOCC2)nn2cccnc12,"[-0.801103, 0.741266, -0.863556, -0.277443, -0.116095, 0.156993, 0.00519, -0.199326, 0.075486, -0.368481, 0.075486, -0.199326, -0.481995, 0.163764, 0.043686, -0.22307, 0.138501, -0.428524, 0.223048, 0.118666, 0.118666, 0.07303, 0.090832, 0.090832, 0.05968, 0.05968, 0.05968, 0.05968, 0.090832, 0.090832, 0.161328, 0.153375, 0.108382]"
O=c1c(NS(=O)(=O)Cc2ccccc2)cnc2ccccn12,"[-0.611576, 0.440377, 0.020642, -0.52316, 1.251988, -0.647393, -0.647393, -0.3748, 0.11456, -0.147357, -0.091209, -0.098721, -0.091209, -0.147357, 0.081425, -0.505981, 0.360224, -0.196868, -0.014792, -0.141011, 0.040086, -0.090492, 0.360879, 0.193301, 0.193301, 0.11943, 0.10987, 0.111967, 0.10987, 0.11943, 0.123874, 0.151285, 0.139863, 0.151703, 0.135244]"
O=c1c2nccn2ccn1Cc1cc(-c2ccccc2)on1,"[-0.646656, 0.431705, 0.12112, -0.496571, 0.009818, -0.114345, 0.096434, -0.111722, -0.05462, -0.053695, -0.08207, 0.218297, -0.335709, 0.213399, 0.011579, -0.115065, -0.099621, -0.084116, -0.093914, -0.124338, -0.06161, -0.339097, 0.13871, 0.176146, 0.175656, 0.161856, 0.149765, 0.129735, 0.198677, 0.120033, 0.115868, 0.110223, 0.114948, 0.119181]"
COC(=O)C(O)CC[NH2+]Cc1cccc(F)c1O,"[-0.129009, -0.240789, 0.573789, -0.595514, 0.129015, -0.604966, -0.212613, 0.003844, -0.183611, -0.035907, -0.035825, -0.150103, -0.101768, -0.206355, 0.16226, -0.145386, 0.157203, -0.481811, 0.115276, 0.115276, 0.115276, 0.096826, 0.441223, 0.1098, 0.1098, 0.10422, 0.10422, 0.348415, 0.348415, 0.12288, 0.12288, 0.12104, 0.115623, 0.148131, 0.458242]"
O=C1N(C)N=C2c3c(cc(NC(=O)C)cc3)CC2C1,"[-0.65095, 0.53171, 0.025954, -0.242089, -0.365277, 0.183143, -0.054572, 0.111863, -0.250264, 0.250336, -0.429051, 0.682095, -0.726011, -0.49454, -0.197534, -0.083841, -0.196847, -0.010932, -0.291841, 0.118563, 0.124204, 0.119242, 0.149418, 0.364684, 0.159895, 0.153038, 0.174362, 0.132603, 0.115451, 0.109449, 0.106834, 0.097662, 0.141911, 0.141333]"
O=C1N=C(Nc2nc3ccccc3[nH]2)OC1c1ccccc1,"[-0.580986, 0.578422, -0.693078, 0.648187, -0.408474, 0.525151, -0.621451, 0.152699, -0.172209, -0.118172, -0.110825, -0.190532, 0.153385, -0.37649, -0.287112, 0.035076, 0.057857, -0.149204, -0.087103, -0.109005, -0.087103, -0.149204, 0.411631, 0.126425, 0.108649, 0.108512, 0.131987, 0.396667, 0.147814, 0.114823, 0.109697, 0.109449, 0.109697, 0.114823]"
O=C(Cc1nc2ccccc2o1)c1ccccc1F,"[-0.535996, 0.531768, -0.382596, 0.466794, -0.539083, 0.135599, -0.151321, -0.112434, -0.088761, -0.196828, 0.177911, -0.232215, -0.180144, -0.058293, -0.122909, -0.020442, -0.236857, 0.302746, -0.145622, 0.182342, 0.182342, 0.131729, 0.1139, 0.114987, 0.148908, 0.116581, 0.119523, 0.123448, 0.15492]"
CN1C(=O)c2ccccc2N(C)C1c1cccs1,"[-0.216267, -0.159792, 0.509015, -0.667744, -0.166157, -0.067556, -0.141437, -0.049037, -0.206575, 0.18843, -0.181151, -0.222587, 0.180353, -0.059779, -0.152891, -0.115951, -0.184768, 0.075808, 0.114296, 0.114296, 0.114296, 0.105957, 0.112403, 0.113631, 0.126154, 0.111968, 0.111968, 0.111968, 0.063852, 0.140869, 0.131957, 0.16447]"
COC(=O)c1ccc(COC(=O)N2C=CCC2C(=O)[O-])cc1,"[-0.12321, -0.245566, 0.599262, -0.621659, -0.092609, -0.078666, -0.148149, 0.102527, 0.032174, -0.301829, 0.689289, -0.67562, -0.211885, -0.032209, -0.177309, -0.132663, 0.006473, 0.673061, -0.831411, -0.781842, -0.14052, -0.074275, 0.10824, 0.119521, 0.108891, 0.118362, 0.127601, 0.092181, 0.096227, 0.127994, 0.13482, 0.1026, 0.10083, 0.086537, 0.127329, 0.115501]"
N#Cc1ccc(C(=O)Nc2c(N)ncnc2N)cc1,"[-0.505093, 0.32005, 0.044835, -0.097077, -0.102899, -0.02596, 0.526391, -0.577322, -0.334276, -0.067123, 0.421156, -0.670852, -0.586092, 0.298103, -0.586092, 0.421156, -0.670852, -0.102899, -0.097077, 0.148232, 0.13581, 0.282197, 0.362938, 0.362938, 0.089887, 0.362938, 0.362938, 0.13581, 0.148232]"
COc1ccc2c(c1)=NC(Cn1cnc3cccc(OC)c3c1=O)N=2,"[-0.138234, -0.192372, 0.2946, -0.138022, -0.130221, 0.226842, 0.250499, -0.352708, -0.495625, 0.240911, -0.079872, -0.102451, 0.225044, -0.507762, 0.2655, -0.218096, -0.016846, -0.253923, 0.284578, -0.207578, -0.132347, -0.24448, 0.526334, -0.622641, -0.4706, 0.116301, 0.116301, 0.116301, 0.155465, 0.139728, 0.153732, 0.106764, 0.122173, 0.122173, 0.124719, 0.125475, 0.123536, 0.136087, 0.110239, 0.110239, 0.110239]"
CC(C)(C)OC(=O)N1CCOCC2(CC(C[NH3+])CO2)C1,"[-0.430535, 0.455756, -0.430535, -0.430535, -0.350246, 0.694314, -0.672937, -0.224887, -0.07337, 0.041246, -0.315069, -0.018713, 0.256944, -0.247442, -0.021758, 0.008615, -0.448851, 0.02584, -0.346543, -0.104995, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.091158, 0.091158, 0.067808, 0.067808, 0.081823, 0.081823, 0.113401, 0.113401, 0.082514, 0.102142, 0.102142, 0.398364, 0.398364, 0.398364, 0.070885, 0.070885, 0.086294, 0.086294]"
C[NH+]1CCC23C4=C5CCC(O)=C4OC2C(O)C=CC3C1C5,"[-0.249946, 0.027245, -0.053198, -0.188481, 0.047355, -0.127051, 0.057383, -0.145778, -0.178314, 0.214876, -0.536611, 0.008012, -0.313901, 0.097604, 0.230577, -0.633757, -0.203687, -0.098191, -0.082688, 0.101619, -0.210256, 0.143378, 0.143378, 0.143378, 0.330511, 0.125437, 0.125437, 0.105611, 0.105611, 0.087374, 0.087374, 0.096178, 0.096178, 0.457315, 0.042177, 0.05668, 0.445219, 0.128959, 0.119348, 0.113236, 0.060668, 0.11187, 0.11187]"
O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nc[nH]n1,"[-0.705317, 0.548359, -0.355431, 0.234205, -0.207367, -0.047711, -0.122383, -0.097324, -0.051456, 0.09547, 0.043327, -0.131401, -0.086982, -0.099995, -0.086982, -0.131401, -0.155922, -0.044985, 0.278748, -0.502004, 0.169527, -0.093622, -0.410063, 0.378496, 0.145689, 0.118503, 0.118121, 0.111542, 0.1128, 0.109401, 0.10946, 0.109401, 0.1128, 0.159216, 0.375277]"
CNC(=O)C1=C(NCC2CCCO2)c2ccccc2S1(=O)=O,"[-0.15269, -0.361152, 0.573553, -0.655597, -0.493163, 0.274162, -0.245409, -0.071532, 0.200904, -0.18804, -0.146217, 0.075793, -0.361069, 0.012678, -0.090375, -0.067121, -0.0681, -0.073016, -0.122969, 1.131857, -0.687966, -0.661896, 0.100685, 0.100685, 0.100685, 0.324957, 0.320044, 0.108663, 0.108663, 0.044933, 0.090328, 0.090328, 0.082506, 0.082506, 0.055229, 0.055229, 0.116871, 0.122569, 0.129473, 0.143012]"
Cc1ccc(-c2ccsc2C(=O)NC(C)C(N)=O)cc1,"[-0.378657, 0.158857, -0.164209, -0.137567, 0.052439, 0.04477, -0.1578, -0.179622, 0.096095, -0.188898, 0.581809, -0.664178, -0.415205, 0.083995, -0.370297, 0.609097, -0.700763, -0.709846, -0.137567, -0.164209, 0.119545, 0.119545, 0.119545, 0.11379, 0.113957, 0.137925, 0.170226, 0.347185, 0.094243, 0.12922, 0.12922, 0.12922, 0.395194, 0.395194, 0.113957, 0.11379]"
CC(=O)Nc1c(Cl)c(Cl)c(NC(C)=O)c2[nH]nnc12,"[-0.503877, 0.677978, -0.70225, -0.423581, 0.143736, 0.002154, -0.055303, 0.016659, -0.048721, 0.115504, -0.426147, 0.673139, -0.502402, -0.70169, 0.07106, -0.142489, -0.088437, -0.300969, 0.056683, 0.16434, 0.16434, 0.16434, 0.376721, 0.380576, 0.16434, 0.16434, 0.16434, 0.395616]"
CC(C)(C)OC(=O)N1CCCC(C([NH3+])C2CCCC2)C1,"[-0.430637, 0.452229, -0.430637, -0.430637, -0.346067, 0.69047, -0.678934, -0.25111, -0.009898, -0.139571, -0.159663, -0.054034, 0.12737, -0.470105, -0.031109, -0.161223, -0.112155, -0.112155, -0.161223, -0.046755, 0.125193, 0.125193, 0.125193, 0.125193, 0.125193, 0.125193, 0.125193, 0.125193, 0.125193, 0.071191, 0.071191, 0.086745, 0.086745, 0.081013, 0.081013, 0.086925, 0.086699, 0.393037, 0.393037, 0.393037, 0.070288, 0.078369, 0.078369, 0.06543, 0.06543, 0.06543, 0.06543, 0.078369, 0.078369, 0.076493, 0.076493]"
Cn1c(=O)c2c(-c3ccc(F)cc3)n(NC(N)=O)cc2n(C)c1=O,"[-0.203007, -0.181764, 0.545517, -0.621522, -0.284851, 0.107164, 0.007238, -0.090984, -0.230544, 0.305467, -0.170044, -0.230544, -0.090984, 0.159956, -0.407042, 0.749451, -0.740397, -0.720845, -0.243232, 0.113104, -0.101896, -0.202453, 0.590429, -0.675856, 0.120481, 0.120481, 0.120481, 0.119765, 0.15316, 0.15316, 0.119765, 0.368297, 0.399207, 0.399207, 0.178112, 0.121842, 0.121842, 0.121842]"
O=C(c1ccc(Cl)cc1Cl)c1c(O)[o+]c2ccccn12,"[-0.48229, 0.436325, -0.108663, -0.069255, -0.16013, 0.182557, -0.119842, -0.218177, 0.146776, -0.100676, -0.210593, 0.498125, -0.42003, -0.201535, 0.349511, -0.206192, 0.008307, -0.135085, 0.053529, 0.05763, 0.148251, 0.149828, 0.170782, 0.522042, 0.21025, 0.160642, 0.169926, 0.167989]"
O=C([O-])c1cc(O)c(I)c(O)c1,"[-0.821404, 0.697483, -0.821002, -0.004294, -0.287307, 0.331493, -0.547932, -0.200023, -0.068477, 0.330371, -0.544721, -0.285647, 0.140285, 0.470445, 0.470445, 0.140285]"
O=C([O-])C1CCCN(c2nc3nc[nH]c(=O)c3s2)C1,"[-0.810227, 0.71106, -0.843562, -0.130128, -0.138579, -0.143601, -0.004086, -0.084447, 0.309098, -0.573445, 0.402623, -0.542292, 0.298859, -0.344066, 0.56194, -0.705723, -0.283802, 0.036173, -0.040319, 0.095471, 0.083594, 0.083594, 0.093004, 0.093004, 0.08622, 0.08622, 0.134819, 0.389298, 0.089653, 0.089653]"
O=c1[nH]c(C)c(CC)c(Cc2cc(C)cc(C)c2)c1N1CCOCC1,"[-0.724313, 0.494056, -0.370784, 0.273062, -0.410476, -0.103287, -0.088668, -0.32723, 0.078831, -0.207284, 0.138935, -0.244012, 0.173048, -0.376276, -0.253324, 0.169585, -0.372493, -0.230859, -0.07439, -0.16711, -0.075117, 0.046302, -0.356617, 0.044076, -0.074771, 0.377566, 0.137672, 0.146876, 0.138608, 0.077313, 0.074646, 0.10101, 0.097019, 0.094138, 0.09389, 0.102488, 0.113937, 0.118079, 0.11805, 0.117872, 0.113323, 0.117386, 0.118107, 0.117181, 0.098744, 0.058638, 0.083388, 0.05833, 0.079003, 0.077276, 0.059544, 0.058872, 0.090157]"
S(=O)(=O)(N)c1ccc(CCNC(=S)NC(=O)C[NH3+])cc1,"[1.284544, -0.680413, -0.67119, -0.836819, -0.148946, -0.069567, -0.140099, 0.140257, -0.204743, 0.036594, -0.316173, 0.455363, -0.631327, -0.433147, 0.607409, -0.598104, -0.107272, -0.430938, -0.141409, -0.075495, 0.404288, 0.410847, 0.128223, 0.128836, 0.110156, 0.108834, 0.064925, 0.069446, 0.354409, 0.393796, 0.153261, 0.15157, 0.406648, 0.40766, 0.401179, 0.135426, 0.131972]"
O=C1O[C@@H]2[C@@H]([C@]1(O)C)C[C@H]1C(=C)C(=O)C=C[C@]1(C)C2,"[-0.588519, 0.558795, -0.320137, 0.177552, -0.129615, 0.260177, -0.613588, -0.427767, -0.173716, -0.052385, -0.002619, -0.280428, 0.475709, -0.597911, -0.256609, -0.014317, 0.157172, -0.389593, -0.248596, 0.069225, 0.099325, 0.447453, 0.144963, 0.142971, 0.145401, 0.091423, 0.098477, 0.081792, 0.142099, 0.153897, 0.137933, 0.125254, 0.123148, 0.129816, 0.115201, 0.10865, 0.109365]"
Ic1c2nnc3c(n2nc1)cc(Cl)cc3,"[-0.006843, -0.12997, 0.186681, -0.207822, -0.189449, 0.099291, 0.142902, 0.13293, -0.29919, 0.012164, -0.230485, 0.196745, -0.096902, -0.156568, -0.08822, 0.170174, 0.16266, 0.157535, 0.144364]"
O=C1NC(C(F)F)Cc2ccc(C(F)(F)F)cc21,"[-0.698576, 0.568221, -0.422515, 0.054552, 0.391968, -0.224468, -0.224468, -0.235766, 0.136279, -0.139968, -0.061723, -0.143213, 0.766726, -0.256085, -0.256085, -0.256085, -0.076744, -0.092622, 0.369458, 0.084214, 0.072897, 0.123485, 0.123485, 0.136631, 0.135682, 0.124717]"
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)N(C)CC1CC=CO1,"[-0.431777, 0.430417, -0.589088, 0.630148, -0.602665, -0.224483, 0.371276, -0.502527, 0.195516, -0.401172, -0.09118, -0.13137, -0.279443, 0.542639, -0.655369, -0.130113, -0.22618, -0.099832, 0.190182, -0.158703, -0.259818, 0.043481, -0.279368, 0.159699, 0.159699, 0.159699, 0.249828, 0.148864, 0.148864, 0.148864, 0.093341, 0.093341, 0.129563, 0.129563, 0.113201, 0.113201, 0.113201, 0.097944, 0.097944, 0.056191, 0.095766, 0.095766, 0.133899, 0.120992]"
CC(=O)NCCn1ccnc1[C@@H](C)CCC=C(C)C,"[-0.490199, 0.661204, -0.756201, -0.409607, -0.001248, -0.077967, -0.010017, -0.140884, -0.061973, -0.566976, 0.267027, 0.000636, -0.348573, -0.143518, -0.109914, -0.22127, 0.177303, -0.370349, -0.382895, 0.162946, 0.163339, 0.155206, 0.364391, 0.082594, 0.097465, 0.110581, 0.105267, 0.147921, 0.12444, 0.076621, 0.108607, 0.105226, 0.103977, 0.071891, 0.080452, 0.072476, 0.075146, 0.092855, 0.11645, 0.117335, 0.112505, 0.112889, 0.111192, 0.113647]"
O=C1CCCN(C(=O)[O-])C1CC1c2ccccc2-c2ccccc21,"[-0.567917, 0.504353, -0.26057, -0.134672, -0.020051, -0.308372, 0.782239, -0.857825, -0.830457, 0.006489, -0.18706, -0.040506, 0.036317, -0.141515, -0.105005, -0.108593, -0.137953, 0.008493, 0.008493, -0.137953, -0.108593, -0.105005, -0.141515, 0.036317, 0.124665, 0.124665, 0.091467, 0.091467, 0.080464, 0.080464, 0.085754, 0.091114, 0.091114, 0.08707, 0.109092, 0.105376, 0.104303, 0.112537, 0.112537, 0.104303, 0.105376, 0.109092]"
C[NH+](C)C1(C(=O)[O-])CCC[NH+](Cc2ccccc2)C1,"[-0.248032, 0.041038, -0.251557, 0.063807, 0.630322, -0.725014, -0.761914, -0.214673, -0.12709, -0.038693, 0.005039, -0.093626, 0.060402, -0.147588, -0.089812, -0.098814, -0.091897, -0.147759, -0.121801, 0.150728, 0.161982, 0.143491, 0.326525, 0.16404, 0.148237, 0.143779, 0.119705, 0.124828, 0.098627, 0.100748, 0.107729, 0.11341, 0.310189, 0.138114, 0.140649, 0.131776, 0.108167, 0.111987, 0.111183, 0.121031, 0.136799, 0.143938]"
Cn1ccnc1Sc1ncnc2c1c(Br)nn2C,"[-0.22639, 0.064962, -0.144123, -0.052188, -0.478062, 0.20226, -0.074347, 0.291365, -0.448857, 0.297592, -0.431895, 0.28611, -0.179869, 0.169613, -0.035222, -0.343237, 0.165083, -0.247517, 0.127705, 0.127705, 0.127705, 0.148885, 0.12794, 0.112367, 0.137471, 0.137471, 0.137471]"
Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1,"[-0.37373, 0.162196, -0.142828, -0.090665, -0.115857, -0.013132, 0.420218, -0.477599, 0.180522, -0.346505, 1.067893, -0.648856, -0.648856, 0.143066, -0.390146, -0.390146, -0.390146, 0.505756, -0.625124, -0.508901, -0.165053, 0.120892, 0.120892, 0.120892, 0.115398, 0.113366, 0.098252, 0.116069, 0.131479, 0.131479, 0.131479, 0.131479, 0.131479, 0.131479, 0.131479, 0.131479, 0.131479, 0.380559, 0.380559, 0.097706]"
O=C1N2c3c(cc(C(n4cncc4)c4occc4)cc3CC1)CC2,"[-0.697277, 0.55726, -0.144258, 0.062661, 0.050042, -0.189231, 0.036317, 0.018641, 0.012173, 0.100516, -0.54315, -0.042044, -0.121032, 0.144677, -0.155011, 0.02134, -0.202133, -0.230678, -0.20453, 0.0364, -0.135731, -0.261708, -0.169526, -0.004399, 0.115328, 0.13121, 0.12718, 0.127065, 0.156294, 0.129866, 0.148181, 0.160057, 0.127789, 0.093135, 0.103836, 0.127085, 0.12925, 0.105631, 0.105369, 0.088281, 0.085126]"
O=S(=O)(NC(C1CC1)C1CC1)C1CCC[NH2+]C1,"[-0.652052, 1.206346, -0.652052, -0.564342, 0.157678, -0.057751, -0.236249, -0.236249, -0.057751, -0.236249, -0.236249, -0.177708, -0.152671, -0.153179, -0.006753, -0.185493, -0.01982, 0.358457, 0.068767, 0.08587, 0.112968, 0.112968, 0.112968, 0.112968, 0.08587, 0.112968, 0.112968, 0.112968, 0.112968, 0.155515, 0.09222, 0.09222, 0.104706, 0.104706, 0.106844, 0.106844, 0.37674, 0.37674, 0.120646, 0.120646]"
O=C1N(O)c2c(n(Cc3ccccc3)nc2)C[C@@H]1[NH3+],"[-0.54997, 0.463523, 0.022043, -0.46068, -0.031197, 0.046233, 0.15546, -0.099167, 0.071969, -0.140516, -0.092033, -0.10278, -0.091537, -0.151466, -0.404217, -0.070981, -0.240913, 0.08613, -0.461942, 0.4492, 0.119634, 0.119, 0.107509, 0.110686, 0.108187, 0.1084, 0.114262, 0.152235, 0.155515, 0.139054, 0.148518, 0.414428, 0.408787, 0.39663]"
C=CCN1C(=O)c2ccccc2N[C@H]1C=Cc1ccco1,"[-0.341336, -0.05287, -0.012625, -0.216443, 0.515673, -0.685499, -0.183151, -0.072871, -0.157518, -0.055261, -0.220208, 0.252654, -0.428659, 0.267555, -0.169966, -0.167429, 0.207726, -0.232856, -0.209766, 0.03111, -0.165521, 0.141098, 0.141098, 0.103349, 0.093342, 0.093342, 0.103163, 0.109196, 0.108169, 0.132277, 0.33766, 0.03498, 0.11845, 0.140742, 0.161575, 0.149735, 0.129085]"
COc1ccc(C2c3cc4c(cc3OC(O)C2C)OCO4)c(OC)c1,"[-0.121711, -0.253211, 0.286164, -0.268033, -0.087623, -0.06429, -0.032926, -0.05071, -0.227397, 0.137606, 0.168099, -0.313207, 0.210798, -0.348396, 0.410461, -0.665617, -0.049966, -0.352176, -0.281869, 0.225256, -0.288733, 0.241477, -0.215207, -0.12784, -0.379165, 0.10632, 0.10632, 0.10632, 0.12718, 0.10763, 0.073877, 0.13721, 0.166809, 0.031176, 0.448871, 0.074011, 0.110576, 0.110576, 0.110576, 0.087255, 0.087255, 0.106317, 0.106317, 0.106317, 0.137302]"
O=C([O-])CCC(=O)Nc1scc2c1c(=O)oc1ccccc21,"[-0.868913, 0.749544, -0.819254, -0.264608, -0.24949, 0.616147, -0.574558, -0.385399, 0.211732, 0.104213, -0.256955, 0.072647, -0.260366, 0.61629, -0.613116, -0.27615, 0.231527, -0.204028, -0.071938, -0.118958, -0.113646, -0.045558, 0.115187, 0.115187, 0.134308, 0.134308, 0.34267, 0.18301, 0.141266, 0.11165, 0.113789, 0.129463]"
Cc1nc2ccccc2n1S(=O)(=O)Cc1ccccc1,"[-0.440695, 0.446229, -0.570057, 0.163378, -0.163778, -0.107774, -0.095913, -0.180653, 0.114482, -0.303666, 1.209437, -0.572058, -0.572058, -0.384496, 0.115182, -0.146887, -0.090997, -0.097145, -0.090997, -0.146887, 0.155056, 0.155056, 0.155056, 0.128415, 0.108252, 0.112604, 0.127814, 0.19763, 0.19763, 0.121294, 0.111775, 0.111702, 0.111775, 0.121294]"
Cc1cccc(C)c1NC1c2ncccc2C(=O)N1Cc1ccccc1,"[-0.370031, 0.080744, -0.176982, -0.10676, -0.178203, 0.087514, -0.365854, 0.089303, -0.432837, 0.167535, 0.183817, -0.35497, 0.101061, -0.143499, -0.020681, -0.128086, 0.496965, -0.650916, -0.2061, -0.042439, 0.07682, -0.157137, -0.09676, -0.115441, -0.090062, -0.140929, 0.118304, 0.096069, 0.121457, 0.109852, 0.102582, 0.110017, 0.115396, 0.109384, 0.117846, 0.311687, 0.092096, 0.103684, 0.136641, 0.129694, 0.101846, 0.088349, 0.110967, 0.106865, 0.106401, 0.104632, 0.100162]"
Cc1cc(C)n(-c2c(N3CCOCC3)c(=O)c2=O)n1,"[-0.388352, 0.288304, -0.375411, 0.211959, -0.398401, 0.116551, -0.052286, 0.049583, 0.010309, -0.07764, 0.049322, -0.347867, 0.049322, -0.07764, 0.313838, -0.393711, 0.28528, -0.534738, -0.497112, 0.133007, 0.133007, 0.133007, 0.172046, 0.140641, 0.140641, 0.140641, 0.113614, 0.113614, 0.080311, 0.080311, 0.080311, 0.080311, 0.113614, 0.113614]"
C=CCN(c1cc(C2CC[NH2+]CC2)[nH+]c(C)n1)C1CCCC1,"[-0.336001, -0.05442, -0.028302, -0.129521, 0.406316, -0.359865, 0.292277, -0.046339, -0.184349, -2.2e-05, -0.2008, -2.2e-05, -0.184349, -0.33737, 0.521552, -0.456303, -0.49257, 0.136281, -0.180749, -0.119617, -0.119617, -0.180749, 0.143558, 0.143558, 0.102434, 0.099107, 0.099107, 0.188676, 0.11038, 0.10718, 0.10718, 0.105569, 0.105569, 0.377827, 0.377827, 0.105569, 0.105569, 0.10718, 0.10718, 0.364119, 0.163851, 0.163851, 0.163851, 0.080743, 0.08556, 0.08556, 0.070605, 0.070605, 0.070605, 0.070605, 0.08556, 0.08556]"
Cc1cc(C)c(C)c(C(=O)Cn2cc(N)cn2)c1C,"[-0.364909, 0.100215, -0.225493, 0.100215, -0.364909, 0.071039, -0.36834, -0.173497, 0.48899, -0.517531, -0.208915, 0.186151, -0.229674, 0.202376, -0.736891, -0.132304, -0.430291, 0.071039, -0.36834, 0.118534, 0.118534, 0.118534, 0.111656, 0.118534, 0.118534, 0.118534, 0.122995, 0.122995, 0.122995, 0.158054, 0.158054, 0.164079, 0.357476, 0.357476, 0.145104, 0.122995, 0.122995, 0.122995]"
Cc1ccc(-c2noc3ncnc(Cl)c23)c(C)c1,"[-0.377198, 0.177771, -0.168343, -0.115457, -0.05992, 0.21651, -0.253347, -0.085023, 0.414651, -0.4591, 0.320062, -0.452152, 0.348175, -0.041327, -0.224162, 0.13641, -0.378007, -0.223641, 0.121807, 0.121807, 0.121807, 0.11896, 0.121927, 0.126525, 0.123386, 0.123386, 0.123386, 0.121107]"
CCOC(=O)C1=C(C)[NH+]=C2NC=NN2C1c1c[nH]c2ccccc12,"[-0.362605, 0.126913, -0.267535, 0.605706, -0.626722, -0.300057, 0.339442, -0.415479, -0.369218, 0.446565, -0.304392, 0.175498, -0.309941, 0.028096, 0.106687, -0.137869, -0.019127, -0.266817, 0.162533, -0.198183, -0.115608, -0.133618, -0.129008, -0.031054, 0.116478, 0.116478, 0.116478, 0.067702, 0.067702, 0.151785, 0.151785, 0.151785, 0.400941, 0.421931, 0.192112, 0.108745, 0.129653, 0.364994, 0.126288, 0.103541, 0.101413, 0.105983]"
CC(c1cccs1)N(C)c1ccc(N)cc1C#N,"[-0.38418, 0.144351, -0.008154, -0.185844, -0.125089, -0.208108, 0.046232, -0.224615, -0.228703, 0.128541, -0.148854, -0.177675, 0.299143, -0.721025, -0.23305, -0.025305, 0.345301, -0.555092, 0.117804, 0.117804, 0.117804, 0.054866, 0.133253, 0.127126, 0.15859, 0.099596, 0.099596, 0.099596, 0.134133, 0.132286, 0.359864, 0.359864, 0.149943]"
CCn1nc(C)cc1C(=O)N1CCC2CC(c3nccs3)OC2C1,"[-0.351326, -0.000325, 0.160472, -0.485144, 0.273422, -0.385317, -0.322252, -0.012491, 0.484025, -0.639423, -0.127494, -0.042727, -0.17962, -0.0238, -0.219486, 0.159327, 0.138808, -0.436155, 0.043387, -0.227261, 0.073091, -0.363685, 0.156454, -0.091613, 0.11724, 0.11724, 0.11724, 0.093965, 0.093965, 0.131205, 0.131205, 0.131205, 0.169993, 0.090509, 0.090509, 0.098914, 0.098914, 0.077013, 0.108613, 0.108613, 0.084445, 0.122178, 0.181694, 0.045841, 0.104317, 0.104317]"
CCCC(=O)OCC(=O)C1(C)CCC(C)C1(C)C,"[-0.327817, -0.054889, -0.29843, 0.675254, -0.605934, -0.301258, -0.075432, 0.45389, -0.514109, 0.020546, -0.360192, -0.188581, -0.149145, 0.031594, -0.359585, 0.166298, -0.388982, -0.388982, 0.102084, 0.102084, 0.102084, 0.06878, 0.06878, 0.136423, 0.136423, 0.128401, 0.128401, 0.120628, 0.120628, 0.120628, 0.082393, 0.082393, 0.075048, 0.075048, 0.050928, 0.102516, 0.102516, 0.102516, 0.109508, 0.109508, 0.109508, 0.109508, 0.109508, 0.109508]"
Nc1cc(N)c(NC(=O)c2ccccc2)c(Br)c1,"[-0.703767, 0.335622, -0.345529, 0.24502, -0.728615, 0.051751, -0.391023, 0.535883, -0.654306, -0.055255, -0.105686, -0.095496, -0.083996, -0.095496, -0.105686, 0.053911, -0.116088, -0.310437, 0.358691, 0.358691, 0.145964, 0.344475, 0.344475, 0.303068, 0.116375, 0.113443, 0.11214, 0.113443, 0.116375, 0.142055]"
CCCCCc1ccc(C(N)=O)c(Br)n1,"[-0.327466, -0.074727, -0.124036, -0.114376, -0.213055, 0.314187, -0.195076, -0.016736, -0.144785, 0.640624, -0.67034, -0.717539, 0.25387, -0.114979, -0.446476, 0.095735, 0.095735, 0.095735, 0.062464, 0.062464, 0.070272, 0.070272, 0.073235, 0.073235, 0.099435, 0.099435, 0.14736, 0.138886, 0.383323, 0.383323]"
S(C(=N)N)CP(=O)(c1ccccc1)c1ccccc1,"[-0.101711, 0.502022, -0.771128, -0.666895, -0.379568, 0.905998, -0.766535, -0.171619, -0.076037, -0.095879, -0.079663, -0.095879, -0.076037, -0.171619, -0.076037, -0.095879, -0.079663, -0.095879, -0.076037, 0.3316, 0.343492, 0.343492, 0.161236, 0.161236, 0.111473, 0.11383, 0.112891, 0.11383, 0.111473, 0.111473, 0.11383, 0.112891, 0.11383, 0.111473]"
COC1=NS(=O)(=O)c2cc(Cl)ccc2N1C,"[-0.127574, -0.200162, 0.558512, -0.672438, 1.24769, -0.636455, -0.654607, -0.198263, -0.13306, 0.146051, -0.129951, -0.114124, -0.15763, 0.196067, -0.126569, -0.227927, 0.116095, 0.127754, 0.115515, 0.163392, 0.158005, 0.157715, 0.136121, 0.133996, 0.121846]"
Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1CO,"[-0.383533, 0.226939, -0.513205, 0.164321, -0.249376, 0.158307, -0.219816, -0.254547, 0.769718, -0.259311, -0.259311, -0.259311, 0.21798, -0.393361, -0.393361, -0.216487, 0.134019, -0.609533, 0.132328, 0.132328, 0.132328, 0.124999, 0.124999, 0.124999, 0.135672, 0.135672, 0.053217, 0.116997, 0.116997, 0.116997, 0.116997, 0.116997, 0.116997, 0.061988, 0.061988, 0.417369]"
[O-][N+](=O)c1cc(CN(C#N)c2nc(C)cc(C)n2)ccc1,"[-0.423006, 0.599512, -0.425515, 0.058294, -0.162788, 0.085854, -0.057215, -0.158155, 0.436147, -0.582297, 0.505366, -0.51494, 0.402311, -0.416341, -0.33982, 0.408295, -0.41678, -0.529654, -0.095875, -0.069332, -0.112957, 0.15059, 0.122306, 0.115754, 0.145251, 0.144597, 0.132917, 0.156778, 0.144832, 0.134692, 0.144646, 0.139675, 0.132646, 0.144213]"
CCCCC1CCC(c2c(C#N)nnn2CC(O)CO)CC1,"[-0.325541, -0.068214, -0.128915, -0.163543, 0.032413, -0.151475, -0.145946, -0.019734, 0.093452, 0.010589, 0.32471, -0.484803, -0.285661, -0.122447, 0.129954, -0.118662, 0.197035, -0.626288, 0.039547, -0.604957, -0.14689, -0.153428, 0.095802, 0.095001, 0.095632, 0.054835, 0.059201, 0.066785, 0.063413, 0.069175, 0.065917, 0.049628, 0.078181, 0.070752, 0.075514, 0.082844, 0.089869, 0.12545, 0.121523, 0.044263, 0.42098, 0.060585, 0.083842, 0.442362, 0.071757, 0.082702, 0.075786, 0.077007]"
O=C([O-])c1csc(-c2nnc3n2CCNC3)n1,"[-0.819681, 0.680873, -0.802604, 0.063996, -0.207985, 0.126238, 0.099505, 0.214199, -0.355413, -0.395524, 0.286087, -0.028187, -0.049131, -0.012048, -0.476846, -0.060491, -0.337245, 0.194947, 0.098283, 0.098283, 0.081621, 0.081621, 0.311172, 0.104164, 0.104164]"
Fc1ccc(-n2nnnc2C=CNc2ccc(F)cc2F)cc1,"[-0.165483, 0.302833, -0.213517, -0.125336, 0.127408, 0.050488, -0.189486, -0.137603, -0.415955, 0.311874, -0.357718, 0.141332, -0.273897, 0.075974, -0.14771, -0.234761, 0.307203, -0.165598, -0.3565, 0.229765, -0.141934, -0.125336, -0.213517, 0.16108, 0.137205, 0.160082, 0.124768, 0.351617, 0.14695, 0.150003, 0.187485, 0.137205, 0.16108]"
CCCc1[nH]nc(C(=O)N2CC[NH2+]CC2)c1Cl,"[-0.322713, -0.065435, -0.190493, 0.150892, -0.110986, -0.359411, -0.012198, 0.497635, -0.652066, -0.134037, -0.063854, -0.030049, -0.185495, -0.030049, -0.063854, -0.068617, -0.048662, 0.101032, 0.101032, 0.101032, 0.066707, 0.066707, 0.10695, 0.10695, 0.373381, 0.114312, 0.114312, 0.114427, 0.114427, 0.375324, 0.375324, 0.114427, 0.114427, 0.114312, 0.114312]"
CCOc1cc2c(c(Cl)c1OC)C(C)[NH2+]CC2,"[-0.367913, 0.118657, -0.233551, 0.180269, -0.288957, 0.096227, -0.093404, 0.021509, -0.086234, 0.078085, -0.261973, -0.124795, 0.172691, -0.402236, -0.222633, 0.000132, -0.188487, 0.118746, 0.118746, 0.118746, 0.069644, 0.069644, 0.13558, 0.101129, 0.101129, 0.101129, 0.088353, 0.128974, 0.128974, 0.128974, 0.374619, 0.374619, 0.108276, 0.108276, 0.113527, 0.113527]"
C#CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc12,"[-0.30037, -0.09341, 0.246629, -0.592023, 0.134148, -0.587601, 0.121631, 0.076955, -0.648268, -0.360712, 0.208912, -0.117284, -0.048281, -0.216243, -0.183745, 0.478562, -0.640948, -0.613866, 0.282532, -0.560936, 0.310629, 0.277615, 0.455223, 0.074126, 0.452363, 0.073088, 0.060112, 0.060112, 0.444573, 0.082481, 0.136259, 0.14888, 0.379243, 0.379243, 0.080368]"
Cn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O,"[-0.208613, -0.191715, 0.687122, -0.615211, -0.550503, 0.327306, 0.167436, -0.034811, 1.237376, -0.797098, -0.580986, -0.580986, -0.152569, -0.027856, 0.611959, -0.553782, 0.136618, 0.136618, 0.136618, 0.42654, 0.42654]"
O=C([O-])C(c1ncccc1Br)C1CCCC1,"[-0.814458, 0.701862, -0.840848, -0.20764, 0.222963, -0.417385, 0.096834, -0.133603, -0.080197, 0.019407, -0.078828, 0.043042, -0.163865, -0.113713, -0.113713, -0.163865, 0.10581, 0.097904, 0.135559, 0.138807, 0.059216, 0.065886, 0.065886, 0.060792, 0.060792, 0.060792, 0.060792, 0.065886, 0.065886]"
Cc1nn(C)c(=O)c(C(=O)N=c2sccn2C)c1C,"[-0.400853, 0.213738, -0.310309, 0.131946, -0.257761, 0.454921, -0.646477, -0.236395, 0.637326, -0.615702, -0.545839, 0.296479, 0.038818, -0.253478, -0.042443, 0.015105, -0.218264, 0.138451, -0.378404, 0.137967, 0.137967, 0.137967, 0.133754, 0.133754, 0.133754, 0.19092, 0.167067, 0.127131, 0.127131, 0.127131, 0.141534, 0.141534, 0.141534]"
NS(=O)(=O)C1CCOCC1Cc1c(F)cccc1Cl,"[-0.822632, 1.278998, -0.674146, -0.674146, -0.174267, -0.185709, 0.077673, -0.337931, 0.047151, -0.020463, -0.191969, -0.06988, 0.252907, -0.150896, -0.238186, -0.048305, -0.190826, 0.121368, -0.10098, 0.405983, 0.405983, 0.144437, 0.099436, 0.099436, 0.067359, 0.067359, 0.071032, 0.071032, 0.06355, 0.099725, 0.099725, 0.149136, 0.123993, 0.134056]"
Cc1nc(N2CCCC2C(=O)[O-])c2ccccc2c1N(C)C,"[-0.388827, 0.232169, -0.467029, 0.299675, -0.220249, -0.020849, -0.137102, -0.145367, -0.012476, 0.68764, -0.805164, -0.855163, -0.060429, -0.1179, -0.103788, -0.082833, -0.135752, 0.037635, -0.00272, -0.127579, -0.222971, -0.223347, 0.122352, 0.122352, 0.122352, 0.06967, 0.06967, 0.079916, 0.079916, 0.081901, 0.081901, 0.06146, 0.104054, 0.110094, 0.109516, 0.094514, 0.093793, 0.093793, 0.093793, 0.093793, 0.093793, 0.093793]"
OC(c1cccc(Cl)c1)c1ncnn1C1CCCCC1,"[-0.600468, 0.143786, 0.043781, -0.149796, -0.056004, -0.160447, 0.168479, -0.14403, -0.211231, 0.218966, -0.539287, 0.164443, -0.387109, 0.089528, 0.101198, -0.180727, -0.114938, -0.127677, -0.114938, -0.180727, 0.426531, 0.115645, 0.130021, 0.117243, 0.134481, 0.15388, 0.141606, 0.074987, 0.080055, 0.080055, 0.070388, 0.070388, 0.070516, 0.070516, 0.070388, 0.070388, 0.080055, 0.080055]"
Cc1cc(C)c(C)c(S(=O)(=O)N(C)C(C)C(=O)[O-])c1C,"[-0.369519, 0.10348, -0.185568, 0.10348, -0.369519, 0.113793, -0.378051, -0.237568, 1.155914, -0.642567, -0.642567, -0.278546, -0.203945, 0.037464, -0.365581, 0.675184, -0.845096, -0.783022, 0.113793, -0.378051, 0.122238, 0.122238, 0.122238, 0.119292, 0.122238, 0.122238, 0.122238, 0.124501, 0.124501, 0.124501, 0.110668, 0.110668, 0.110668, 0.075306, 0.123152, 0.123152, 0.123152, 0.124501, 0.124501, 0.124501]"
O=C([O-])c1cccnc1SN1CCN(c2ccc(F)cc2)CC1,"[-0.820003, 0.691431, -0.768277, -0.096326, -0.046275, -0.119788, 0.110497, -0.423955, 0.183591, -0.1067, -0.164599, -0.053974, -0.047622, -0.232399, 0.155528, -0.164821, -0.224604, 0.276563, -0.179081, -0.224604, -0.164821, -0.047622, -0.053974, 0.132789, 0.132582, 0.09885, 0.073202, 0.073202, 0.080223, 0.080223, 0.125977, 0.14598, 0.14598, 0.125977, 0.080223, 0.080223, 0.073202, 0.073202]"
Cc1ccc(-n2ncc3c(C(C)C)n[nH]c(=O)c23)cc1C,"[-0.372069, 0.106205, -0.147637, -0.167411, 0.120385, 0.159372, -0.313626, -0.016088, -0.082727, 0.171643, 0.069559, -0.358592, -0.355223, -0.266958, -0.200404, 0.489948, -0.665975, -0.030352, -0.22975, 0.113628, -0.363844, 0.118686, 0.12223, 0.121122, 0.117746, 0.132127, 0.153641, 0.069659, 0.113747, 0.100218, 0.108858, 0.103433, 0.107832, 0.113316, 0.369161, 0.125619, 0.120043, 0.123392, 0.119087]"
Cc1cccc(Cl)c1NC1CCN(C2CC2)C1=O,"[-0.359952, 0.097352, -0.163877, -0.087263, -0.170687, 0.060884, -0.114796, 0.102084, -0.46725, 0.046003, -0.209554, -0.024756, -0.136465, 0.093651, -0.253248, -0.253248, 0.489816, -0.664865, 0.118686, 0.118686, 0.118686, 0.114953, 0.112945, 0.129582, 0.283032, 0.084671, 0.098507, 0.098507, 0.078166, 0.078166, 0.079037, 0.125638, 0.125638, 0.125638, 0.125638]"
C[NH+]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1,"[-0.240564, 0.03046, -0.030194, -0.209753, 0.142359, -0.109586, -0.011195, -0.13355, -0.122721, -0.09881, -0.185335, 0.137494, -0.279074, 1.156993, -0.56343, -0.57869, -0.133921, -0.074492, -0.07809, -0.043933, -0.083234, -0.069755, -0.040028, 0.141654, 0.14084, 0.14351, 0.342686, 0.121131, 0.125222, 0.129107, 0.119808, 0.116255, 0.107636, 0.109706, 0.111928, 0.140501, 0.126725, 0.120531, 0.129847, 0.137461, 0.1291, 0.125404]"
S([C@@H]1OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)CC(=O)N,"[-0.137306, 0.111249, -0.306052, -0.009471, 0.113927, -0.303545, 0.730709, -0.626747, -0.512876, 0.079329, -0.297284, 0.721573, -0.61718, -0.515504, 0.083793, -0.31434, 0.72365, -0.605943, -0.514647, -0.294945, 0.685831, -0.749594, -0.674736, 0.094141, 0.095669, 0.095669, 0.095062, 0.172241, 0.172241, 0.172241, 0.093038, 0.172241, 0.172241, 0.172241, 0.110748, 0.172241, 0.172241, 0.172241, 0.156283, 0.156283, 0.391525, 0.391525]"
S=C(N1[C@H](C)CCCC1)NN=C(c1[n+]([O-])cccc1)C,"[-0.750714, 0.378219, -0.091209, 0.175609, -0.382381, -0.184819, -0.123272, -0.143942, -0.03304, -0.214875, -0.258986, 0.24333, 0.048159, 0.35141, -0.666551, -0.051358, -0.108433, -0.064168, -0.14132, -0.42053, 0.049719, 0.124695, 0.108427, 0.116552, 0.097322, 0.082976, 0.076508, 0.072918, 0.079691, 0.092702, 0.101314, 0.09277, 0.299602, 0.152834, 0.149133, 0.131762, 0.148933, 0.150906, 0.159522, 0.150584]"
C[NH+](C)CCCC1C(=O)C(c2ccccc2)N(c2ccccc2)C1=O,"[-0.244342, 0.076229, -0.244342, -0.037455, -0.15747, -0.101502, -0.245133, 0.490499, -0.486398, -0.053667, 0.048351, -0.140821, -0.087073, -0.097067, -0.087073, -0.140821, -0.200167, 0.193705, -0.185211, -0.083057, -0.115107, -0.083057, -0.185211, 0.533926, -0.616658, 0.14231, 0.14231, 0.14231, 0.337344, 0.14231, 0.14231, 0.14231, 0.10938, 0.10938, 0.094236, 0.094236, 0.093147, 0.093147, 0.169719, 0.138831, 0.119104, 0.10832, 0.107559, 0.10832, 0.119104, 0.129658, 0.112542, 0.108837, 0.112542, 0.129658]"
O=C1CC(C(=O)NCc2ccccc2)N=C(N2CCOCC2)N1,"[-0.664264, 0.648067, -0.329783, 0.078955, 0.534833, -0.645034, -0.391578, -0.004069, 0.072089, -0.144252, -0.096443, -0.11139, -0.09653, -0.158493, -0.562281, 0.482641, -0.225413, -0.068125, 0.053189, -0.361231, 0.049877, -0.058932, -0.474798, 0.139446, 0.157806, 0.091294, 0.347219, 0.083478, 0.089223, 0.10168, 0.106384, 0.106394, 0.105904, 0.111567, 0.079864, 0.119386, 0.082433, 0.059523, 0.087999, 0.060322, 0.095494, 0.067182, 0.380368]"
[NH3+]CC1CCCCN1C1=NS(=O)(=O)c2ccccc21,"[-0.423355, -0.009813, 0.082392, -0.187215, -0.128312, -0.147891, -0.042022, -0.137151, 0.363324, -0.625964, 1.222556, -0.634654, -0.634654, -0.132591, -0.064762, -0.0708, -0.065712, -0.086305, -0.024066, 0.394751, 0.394751, 0.394751, 0.108365, 0.108365, 0.085396, 0.094448, 0.094448, 0.079248, 0.079248, 0.088753, 0.088753, 0.096763, 0.096763, 0.144082, 0.130149, 0.12827, 0.139693]"
CSc1cc(OC2CC2)cnc1Br,"[-0.344954, -0.090209, 0.014254, -0.197785, 0.230901, -0.257445, 0.161454, -0.266088, -0.266088, 0.019624, -0.37093, 0.200796, -0.151058, 0.144822, 0.144822, 0.144822, 0.149814, 0.085552, 0.12983, 0.12983, 0.12983, 0.12983, 0.128374]"
C[NH+]1CCN(c2nc(=O)c3cccnc3s2)CC1,"[-0.254231, 0.077083, -0.076977, -0.056237, -0.109994, 0.349055, -0.563532, 0.601829, -0.651252, -0.138273, -0.007265, -0.1443, 0.145251, -0.398784, 0.219387, -0.035841, -0.056237, -0.076977, 0.144578, 0.144578, 0.144578, 0.333103, 0.136727, 0.136727, 0.118383, 0.118383, 0.136661, 0.142541, 0.110813, 0.118383, 0.118383, 0.136727, 0.136727]"
COc1nc(-c2ccccc2Br)oc(=O)c1C,"[-0.126603, -0.182513, 0.424139, -0.514897, 0.473975, -0.071682, -0.088115, -0.090419, -0.053431, -0.141861, 0.095402, -0.10723, -0.284666, 0.588075, -0.632517, -0.202592, -0.320498, 0.113024, 0.113024, 0.113024, 0.136886, 0.119126, 0.126831, 0.137819, 0.125232, 0.125232, 0.125232]"
S(=O)(=O)(N1CC[NH+](C)CC1)c1c2nc(C)cc(C)n2nc1,"[1.18705, -0.640147, -0.639794, -0.302773, -0.049882, -0.070596, 0.049298, -0.252784, -0.07513, -0.050781, -0.346327, 0.31522, -0.479676, 0.401499, -0.424879, -0.326973, 0.31014, -0.420469, 0.094727, -0.343325, 0.06994, 0.113483, 0.120139, 0.115519, 0.134219, 0.348782, 0.144416, 0.143937, 0.145542, 0.11844, 0.13529, 0.123054, 0.112484, 0.148896, 0.142546, 0.146978, 0.173983, 0.155423, 0.16167, 0.154118, 0.156744]"
Clc1ccc([C@H]2[C@H](CSCC(=O)N)C[N@H+](C)CC2)cc1,"[-0.15761, 0.145272, -0.155767, -0.123059, 0.068531, -0.047121, -0.017152, -0.170802, -0.134104, -0.299104, 0.67745, -0.750666, -0.685044, -0.074223, 0.039753, -0.244059, -0.037316, -0.184102, -0.126021, -0.156781, 0.133414, 0.121287, 0.079114, 0.09647, 0.119199, 0.102218, 0.158259, 0.144405, 0.399919, 0.392139, 0.124202, 0.101208, 0.340548, 0.138669, 0.142788, 0.147127, 0.114147, 0.114907, 0.106858, 0.106078, 0.11762, 0.131347]"
[S+](O)(c1c([N+]([O-])=O)cc([N+]([O-])=O)cc1)Cc1ccccc1,"[0.67986, -0.51679, -0.065794, 0.065215, 0.569933, -0.325277, -0.36691, -0.13161, 0.099977, 0.584868, -0.377069, -0.381369, -0.069381, -0.06044, -0.314348, 0.103292, -0.145065, -0.090394, -0.085075, -0.091635, -0.141222, 0.472716, 0.198277, 0.177365, 0.185374, 0.214701, 0.217022, 0.128062, 0.111985, 0.114798, 0.114229, 0.124704]"
CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(C[NH+](C)C)c12,"[-0.373256, 0.126577, -0.29062, 0.613696, -0.564787, -0.282691, 0.355658, -0.429636, -0.18914, 0.188468, -0.227006, 0.025822, -0.095107, 0.206371, -0.482902, -0.069698, -0.076835, 0.071407, -0.238805, -0.238805, -0.027055, 0.119585, 0.119585, 0.119585, 0.070579, 0.070579, 0.15369, 0.15369, 0.15369, 0.180708, 0.447097, 0.118024, 0.118024, 0.3151, 0.143068, 0.143068, 0.143068, 0.143068, 0.143068, 0.143068]"
O=C([O-])C1(NS(=O)(=O)C(F)F)CCCCCC1,"[-0.791432, 0.647454, -0.815815, 0.160198, -0.552243, 1.100753, -0.579979, -0.613737, 0.246459, -0.159819, -0.174659, -0.173877, -0.108063, -0.123926, -0.128103, -0.112274, -0.201776, 0.352807, 0.141964, 0.087194, 0.08995, 0.071137, 0.073265, 0.066564, 0.06224, 0.069366, 0.061079, 0.066213, 0.06755, 0.081681, 0.089828]"
Cc1cc(C)n(C(C)C(=O)Nc2sc(C)c(C)c2C(N)=O)c(=O)n1,"[-0.418958, 0.445408, -0.375128, 0.357076, -0.430676, -0.176701, 0.052415, -0.370428, 0.55391, -0.622159, -0.416606, 0.111239, -0.014284, 0.042705, -0.354652, 0.059678, -0.352716, -0.185203, 0.649416, -0.684042, -0.682135, 0.66262, -0.697615, -0.62866, 0.145692, 0.145692, 0.145692, 0.164801, 0.153847, 0.153847, 0.153847, 0.096633, 0.128859, 0.128859, 0.128859, 0.387231, 0.130026, 0.130026, 0.130026, 0.121477, 0.121477, 0.121477, 0.393562, 0.393562]"
O=C(N1CC(=O)N2C([NH+](CC[NH3+])CC2)C1)c1ccccc1,"[-0.62235, 0.506862, -0.135647, -0.188664, 0.541435, -0.63031, -0.193737, 0.17472, -0.043145, -0.099093, 0.015761, -0.452056, -0.068524, -0.029722, -0.12641, -0.054545, -0.112603, -0.087511, -0.08969, -0.087445, -0.111845, 0.152884, 0.141109, 0.123181, 0.335273, 0.137235, 0.157407, 0.126029, 0.116762, 0.402748, 0.417229, 0.405722, 0.145992, 0.144807, 0.104809, 0.108711, 0.132781, 0.148823, 0.125177, 0.115986, 0.114865, 0.116062, 0.120925]"
CNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1,"[-0.157713, -0.34226, 0.543747, -0.662852, -0.105175, 1.082781, -0.675651, -0.636606, -0.168091, -0.143791, 0.160916, -0.377, -0.110656, -0.147723, 0.175242, -0.38643, -0.173201, -0.118966, -0.11896, -0.167508, 0.121831, 0.103323, 0.097961, 0.336518, 0.129351, 0.125787, 0.126513, 0.124003, 0.124954, 0.126553, 0.132672, 0.126792, 0.126371, 0.090972, 0.104212, 0.086183, 0.083353, 0.067196, 0.086951, 0.098823, 0.109578]"
CC1(C)OC2C[NH+](Cc3ccccc3)C(CO)C2O1,"[-0.473434, 0.552331, -0.473434, -0.399289, 0.129936, -0.096708, -0.030786, -0.104985, 0.063729, -0.14937, -0.092229, -0.095601, -0.092229, -0.14937, 0.011698, 0.079675, -0.604069, 0.091398, -0.383146, 0.142941, 0.142941, 0.142941, 0.142941, 0.142941, 0.142941, 0.080356, 0.13833, 0.13833, 0.319983, 0.142586, 0.142586, 0.127506, 0.110738, 0.107584, 0.110738, 0.127506, 0.133947, 0.081381, 0.081381, 0.437012, 0.078276]"
O=C([O-])c1cc(F)c(F)c(Br)c1Cl,"[-0.798619, 0.71115, -0.801093, -0.073015, -0.20972, 0.195207, -0.127711, 0.146549, -0.116707, -0.054475, -0.047812, 0.082532, -0.081447, 0.17516]"
O=C(C[NH+]1CCOCC1)N1CCCc2c1c(=O)oc1ccc(O)cc21,"[-0.573936, 0.517993, -0.20606, 0.02586, -0.091259, 0.036813, -0.336531, 0.036813, -0.091259, -0.159416, -0.032157, -0.142605, -0.168621, 0.096539, -0.054153, 0.561141, -0.617901, -0.254467, 0.218315, -0.169726, -0.203661, 0.328473, -0.561786, -0.253769, -0.043646, 0.17924, 0.17924, 0.322477, 0.13353, 0.13353, 0.091175, 0.091175, 0.091175, 0.091175, 0.13353, 0.13353, 0.106532, 0.106532, 0.097306, 0.097306, 0.119736, 0.119736, 0.148432, 0.156546, 0.464701, 0.142395]"
[O-]C(=O)C(O)C12CC3(C)CC(C)(C1)CC(C)(C2)C3,"[-0.819236, 0.665826, -0.806688, 0.06331, -0.61597, 0.108734, -0.230513, 0.198701, -0.385021, -0.2309, 0.194996, -0.388215, -0.226502, -0.232377, 0.199242, -0.386429, -0.23402, -0.231643, 0.072021, 0.396037, 0.080745, 0.082842, 0.103458, 0.102788, 0.104373, 0.080061, 0.07828, 0.103497, 0.104107, 0.104515, 0.076459, 0.080717, 0.079168, 0.077626, 0.103848, 0.10297, 0.103766, 0.080173, 0.080849, 0.080324, 0.078082]"
[NH3+]CC(=O)c1cc2cccc(Br)c2s1,"[-0.418371, -0.101718, 0.461146, -0.512088, -0.112448, -0.114107, 0.069833, -0.116915, -0.083006, -0.12128, 0.06711, -0.102154, -0.029699, 0.037668, 0.401298, 0.401298, 0.401298, 0.15945, 0.15945, 0.153643, 0.131617, 0.125551, 0.14242]"
Cc1nc2ccc(N3CCOCC3)nn2c(=O)c1N,"[-0.38888, 0.252952, -0.537701, 0.300595, -0.120099, -0.161427, 0.310834, -0.149956, -0.074605, 0.05068, -0.360006, 0.054101, -0.064704, -0.362481, 0.044364, 0.409429, -0.652724, 0.019784, -0.664904, 0.134353, 0.134353, 0.134353, 0.157531, 0.163324, 0.094328, 0.094328, 0.074605, 0.074605, 0.074605, 0.074605, 0.094328, 0.094328, 0.34755, 0.34755]"
O[C@H]([C@@H](n1c2c(cccc2)cc1C)c1ccccc1)C[NH2+]C,"[-0.597857, 0.168785, 0.004269, -0.123164, 0.109119, 0.028418, -0.148876, -0.141032, -0.116727, -0.19607, -0.351195, 0.20984, -0.403521, 0.045302, -0.138107, -0.087251, -0.104029, -0.090762, -0.147612, -0.07233, -0.124159, -0.200622, 0.419264, 0.065001, 0.097913, 0.113768, 0.102623, 0.104931, 0.121836, 0.145401, 0.145255, 0.133406, 0.137272, 0.105287, 0.106879, 0.105395, 0.107585, 0.118222, 0.119711, 0.108935, 0.349719, 0.367548, 0.135022, 0.131658, 0.13495]"
Clc1ccc(C(O)(c2ccc(Cl)cc2)c2[n-]nnn2)cc1,"[-0.158499, 0.153912, -0.1598, -0.113211, 0.017057, 0.228304, -0.594978, 0.003028, -0.105131, -0.154723, 0.153938, -0.156646, -0.164158, -0.092186, 0.235185, -0.383131, -0.253708, -0.241693, -0.406774, -0.09418, -0.167166, 0.141126, 0.111568, 0.430531, 0.118194, 0.136362, 0.140089, 0.119976, 0.116804, 0.139909]"
O1c2c(cc(OC)cc2)[C@@H](C(C#N)C#N)[C@@H]2C(N)=C(C#N)C(N)=C[C@@H]12,"[-0.306915, 0.190014, -0.03539, -0.249202, 0.248431, -0.247348, -0.131129, -0.215088, -0.170703, -0.034593, -0.081836, 0.333994, -0.452433, 0.333994, -0.452433, -0.156074, 0.349439, -0.563311, -0.278045, 0.363406, -0.624553, 0.289482, -0.71954, -0.447843, 0.220648, 0.130515, 0.105119, 0.105119, 0.105119, 0.134032, 0.136209, 0.138061, 0.203549, 0.128665, 0.371833, 0.371833, 0.357722, 0.357722, 0.137908, 0.053621]"
O1c2c(c(OC)cc(OC)c2)C[C@H]2[C@]1(C)OC[C@@H]2C,"[-0.347161, 0.271503, -0.169195, 0.258568, -0.222405, -0.125764, -0.414621, 0.303651, -0.246768, -0.124358, -0.396148, -0.145082, -0.118653, 0.478499, -0.469876, -0.4002, 0.038145, 0.029286, -0.362878, 0.107422, 0.107422, 0.107422, 0.136902, 0.107007, 0.107007, 0.107007, 0.150268, 0.090156, 0.090156, 0.09809, 0.136712, 0.136712, 0.136712, 0.071203, 0.071203, 0.072693, 0.109788, 0.109788, 0.109788]"
O=C1O[C@@H]2[C@@H](C(C=O)=C)[C@@](C=C)(C)C[C@H](O)[C@H]2C1=C,"[-0.60716, 0.60761, -0.326156, 0.146087, -0.127975, 0.027342, 0.34126, -0.524363, -0.251832, 0.175491, -0.091695, -0.312766, -0.39539, -0.265439, 0.251349, -0.626169, -0.135772, -0.026782, -0.239396, 0.079056, 0.096634, 0.069846, 0.154695, 0.154695, 0.100321, 0.139469, 0.139469, 0.118206, 0.118206, 0.118206, 0.100219, 0.100219, 0.040151, 0.436838, 0.109545, 0.152991, 0.152991]"
[O-][N+](=O)/C=C1/N(CC2COC(C)(C)C2)CCCN1,"[-0.585233, 0.651095, -0.655479, -0.350818, 0.360445, -0.101515, -0.078625, -0.01732, 0.038106, -0.39459, 0.397221, -0.435461, -0.436289, -0.246124, -0.031404, -0.186262, 0.033052, -0.347267, 0.151548, 0.094131, 0.104813, 0.071119, 0.07178, 0.056884, 0.119295, 0.118437, 0.123731, 0.118049, 0.124569, 0.120977, 0.102796, 0.109188, 0.103964, 0.084927, 0.097025, 0.1124, 0.072998, 0.093737, 0.334098]"
Cc1cc(N2CC(C(C)C)[NH2+]CC2C(C)C)on1,"[-0.385726, 0.316189, -0.409363, 0.346776, -0.219943, -0.09686, 0.08407, 0.070572, -0.368557, -0.368557, -0.210746, -0.057231, 0.070011, 0.077905, -0.366417, -0.366417, -0.104642, -0.435493, 0.140176, 0.140176, 0.140176, 0.185117, 0.107384, 0.107384, 0.095262, 0.067704, 0.113684, 0.113684, 0.113684, 0.113684, 0.113684, 0.113684, 0.360926, 0.360926, 0.118846, 0.118846, 0.079752, 0.065008, 0.109107, 0.109107, 0.109107, 0.109107, 0.109107, 0.109107]"
Fc1c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)C2)ccc1CC(=O)N,"[-0.118494, 0.058901, 0.41311, -0.67974, -0.111394, 0.308132, -0.369067, 0.098679, 0.061224, -0.635665, 0.22422, -0.625766, -0.29835, 0.043739, -0.232408, 0.085462, -0.311784, 0.676121, -0.735744, -0.713463, 0.06944, 0.072817, 0.070286, 0.070286, 0.452283, 0.046329, 0.441798, 0.133259, 0.133259, 0.110406, 0.151311, 0.155433, 0.155433, 0.399975, 0.399975]"
Nc1cccc(OC(F)(F)F)c1Br,"[-0.678127, 0.284334, -0.228224, -0.050312, -0.255761, 0.242176, -0.410501, 0.967023, -0.260111, -0.260111, -0.260111, -0.129703, -0.073878, 0.35738, 0.35738, 0.137262, 0.115628, 0.145657]"
O=C1C(c2ccc(F)cc2)C(c2ccccc2)N(c2nc[nH]n2)C1O,"[-0.489398, 0.438543, -0.180938, 0.062322, -0.10628, -0.228447, 0.298358, -0.174644, -0.228447, -0.10628, 0.084356, 0.039401, -0.136314, -0.08626, -0.109466, -0.08626, -0.136314, -0.282187, 0.422909, -0.574734, 0.180047, -0.104425, -0.451469, 0.218537, -0.632271, 0.157787, 0.120357, 0.146099, 0.146099, 0.120357, 0.07408, 0.108149, 0.104422, 0.105638, 0.104422, 0.108149, 0.151808, 0.375846, 0.08104, 0.465409]"
Clc1ccc(C/C(OCC)=N\NC(=S)N)cc1,"[-0.161884, 0.14897, -0.158554, -0.127459, 0.114699, -0.289286, 0.408267, -0.243156, 0.126869, -0.363231, -0.384916, -0.219911, 0.522014, -0.845613, -0.618073, -0.127459, -0.158554, 0.131482, 0.120993, 0.140974, 0.140974, 0.058335, 0.058335, 0.116836, 0.116836, 0.116836, 0.338924, 0.392137, 0.392137, 0.120993, 0.131482]"
Cc1ccc2c(c1F)C(C1=CC(O)C(O)C(O)C1)[NH2+]CC2,"[-0.356353, 0.038195, -0.134432, -0.169583, 0.07876, -0.133752, 0.192935, -0.136185, 0.080939, 0.043277, -0.206899, 0.201186, -0.655226, 0.104956, -0.635023, 0.226272, -0.651938, -0.242392, -0.199744, 0.00805, -0.195989, 0.123102, 0.123102, 0.123102, 0.119214, 0.118596, 0.125449, 0.125643, 0.05428, 0.453901, 0.065499, 0.452966, 0.045339, 0.430282, 0.108539, 0.108539, 0.357725, 0.357725, 0.11159, 0.11159, 0.113381, 0.113381]"
Cc1ccccc1OCC(O)C(=O)N1CCc2c(nc[nH]c2=O)C1,"[-0.356259, 0.052085, -0.150786, -0.143465, -0.090309, -0.237106, 0.196427, -0.251224, -0.002513, 0.113099, -0.585828, 0.469788, -0.636658, -0.149214, -0.037744, -0.157972, -0.155619, 0.246402, -0.512049, 0.283421, -0.341891, 0.553481, -0.685838, -0.089164, 0.115213, 0.115213, 0.115213, 0.109073, 0.104624, 0.107743, 0.128762, 0.088965, 0.088965, 0.092672, 0.442839, 0.095321, 0.095321, 0.103448, 0.103448, 0.140337, 0.392939, 0.11442, 0.11442]"
S(CC[C@@H](N=CC1=C(O)OC(C)(C)OC1=O)C([O-])=O)C,"[-0.174779, -0.13423, -0.161974, 0.012706, -0.379627, 0.177545, -0.411187, 0.590546, -0.487922, -0.332806, 0.583707, -0.488438, -0.467535, -0.391611, 0.634674, -0.644289, 0.69406, -0.78601, -0.838741, -0.341013, 0.110384, 0.110625, 0.086745, 0.067102, 0.064808, 0.075074, 0.499128, 0.156239, 0.14843, 0.157166, 0.151132, 0.152959, 0.151706, 0.131415, 0.150045, 0.133966]"
COCC(=O)N1CCC(C(=O)NC2CC3CC(C2C)C3(C)C)CC1,"[-0.12868, -0.284899, -0.090476, 0.495295, -0.653676, -0.163367, -0.029254, -0.172039, -0.099865, 0.570136, -0.679276, -0.451876, 0.144919, -0.200949, -0.024687, -0.224621, -0.060155, 0.01292, -0.364869, 0.178836, -0.380787, -0.380787, -0.172039, -0.029254, 0.095887, 0.095887, 0.095887, 0.114917, 0.114917, 0.08862, 0.08862, 0.093301, 0.093301, 0.095061, 0.335854, 0.047725, 0.081301, 0.081301, 0.059339, 0.084875, 0.084875, 0.063156, 0.057289, 0.105817, 0.105817, 0.105817, 0.106007, 0.106007, 0.106007, 0.106007, 0.106007, 0.106007, 0.093301, 0.093301, 0.08862, 0.08862]"
Clc1cc2c(cc1)N(C(=S)NC)CC(C)[NH+](CC1CC1)C2,"[-0.136645, 0.155757, -0.1919, 0.02851, 0.108022, -0.137866, -0.139077, -0.15855, 0.407811, -0.738386, -0.280746, -0.154195, -0.080409, 0.129349, -0.382963, -0.002132, -0.062009, -0.036658, -0.231907, -0.240756, -0.09166, 0.159557, 0.152693, 0.142786, 0.32779, 0.100341, 0.122526, 0.096465, 0.106402, 0.10081, 0.101912, 0.137886, 0.127169, 0.136887, 0.328991, 0.113675, 0.125835, 0.102635, 0.114102, 0.117958, 0.112719, 0.11953, 0.149813, 0.137928]"
NC(=[NH2+])c1ccc(-c2ccc3c(c2)OCCO3)[nH]c1=O,"[-0.634911, 0.554795, -0.648571, -0.247791, 0.013651, -0.247672, 0.281536, -0.003259, -0.133544, -0.189026, 0.155761, 0.153398, -0.220819, -0.261447, 0.014959, 0.02118, -0.257886, -0.335229, 0.547832, -0.650732, 0.369087, 0.417861, 0.393027, 0.413248, 0.153101, 0.154549, 0.129204, 0.146599, 0.147847, 0.085037, 0.109366, 0.108288, 0.084755, 0.375809]"
NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,"[-0.691128, 0.678753, -0.738183, -0.32058, 0.098931, -0.180711, -0.057097, -0.235774, 1.161315, -0.646694, -0.646694, -0.324502, -0.003602, -0.13623, -0.13623, -0.003602, 0.111833, 0.395211, 0.395211, 0.160508, 0.160508, 0.162669, 0.158454, 0.070881, 0.070881, 0.088527, 0.088527, 0.088527, 0.088527, 0.070881, 0.070881]"
s1nnc([C@H](Sc2nn3c(n2)nc(C)cc3C)C(=O)NC)c1,"[0.248559, -0.232766, -0.157554, 0.161869, -0.16014, -0.088617, 0.308504, -0.362294, 0.066052, 0.455765, -0.588078, -0.513903, 0.408174, -0.416763, -0.325439, 0.304674, -0.412324, 0.556457, -0.654996, -0.332442, -0.153227, -0.221434, 0.159375, 0.14518, 0.14518, 0.14518, 0.180869, 0.153591, 0.153591, 0.153591, 0.356806, 0.105594, 0.105594, 0.105594, 0.199778]"
OCc1c(Cl)cc(Br)cc1Cl,"[-0.627687, 0.112225, -0.058845, 0.141966, -0.100921, -0.218163, 0.153423, -0.106511, -0.218163, 0.141966, -0.100921, 0.442096, 0.058648, 0.058648, 0.161118, 0.161118]"
O=C1Nc2cc(Br)oc2NC12CCOCC2,"[-0.643198, 0.510633, -0.373373, 0.039003, -0.313668, 0.157338, -0.093343, -0.203381, 0.269983, -0.47218, 0.181447, -0.241693, 0.082707, -0.36287, 0.082707, -0.241693, 0.394454, 0.192294, 0.357832, 0.109524, 0.109524, 0.059727, 0.059727, 0.059727, 0.059727, 0.109524, 0.109524]"
Nc1cccc2nc(CCc3ccccc3F)oc12,"[-0.702165, 0.219748, -0.238728, -0.090907, -0.218352, 0.151714, -0.538238, 0.450804, -0.233943, -0.135741, -0.016281, -0.128069, -0.125825, -0.075892, -0.23349, 0.238568, -0.158603, -0.220593, 0.050996, 0.360723, 0.360723, 0.126682, 0.108264, 0.125006, 0.130101, 0.130101, 0.089802, 0.089802, 0.11878, 0.11003, 0.113123, 0.141857]"
Cn1cnc2c1CC[NH+](CC1CC1)C2C[NH+]1CCCC1,"[-0.232419, 0.049053, 0.075418, -0.487804, 0.043429, 0.044737, -0.197022, -0.038762, -0.039075, -0.06534, -0.036822, -0.235306, -0.235306, 0.0489, -0.12395, 0.039455, -0.039277, -0.141936, -0.141936, -0.039277, 0.129474, 0.129474, 0.129474, 0.140529, 0.121983, 0.121983, 0.129628, 0.129628, 0.337207, 0.123835, 0.123835, 0.105152, 0.117866, 0.117866, 0.117866, 0.117866, 0.141535, 0.146645, 0.146645, 0.330452, 0.105898, 0.105898, 0.092676, 0.092676, 0.092676, 0.092676, 0.105898, 0.105898]"
CC[C@@H](CC(N)=[NH2+])[N@@H+](Cc1cccs1)C(C)C,"[-0.329107, -0.147335, 0.124705, -0.351425, 0.613966, -0.622323, -0.629593, -0.080138, -0.079866, -0.014245, -0.153736, -0.118453, -0.179033, 0.048704, 0.206743, -0.3971, -0.3971, 0.107803, 0.107803, 0.107803, 0.095331, 0.095331, 0.112776, 0.166445, 0.166445, 0.40467, 0.40467, 0.411602, 0.411602, 0.294991, 0.145488, 0.145488, 0.144336, 0.135311, 0.16669, 0.102985, 0.129628, 0.129628, 0.129628, 0.129628, 0.129628, 0.129628]"
Cc1c(Cl)ccc2c(CCC(C)[NH3+])c(C)n(C)c12,"[-0.357997, 0.029536, 0.074089, -0.157057, -0.202802, -0.123123, -0.051627, -0.12277, -0.123769, -0.200703, 0.24616, -0.403366, -0.484123, 0.132818, -0.384027, -0.013419, -0.217059, 0.042769, 0.120067, 0.120067, 0.120067, 0.119963, 0.111844, 0.080114, 0.080114, 0.09269, 0.09269, 0.067078, 0.126351, 0.126351, 0.126351, 0.39723, 0.39723, 0.39723, 0.130999, 0.130999, 0.130999, 0.116013, 0.116013, 0.116013]"
S=c1[nH]c2c(c(-c3sccc3)c1C#N)C[NH+](C)CC2,"[-0.682466, 0.310808, -0.235544, 0.272091, -0.067332, 0.112352, -0.04683, 0.090963, -0.18005, -0.113688, -0.13504, -0.092434, 0.330471, -0.498262, -0.07171, 0.039481, -0.242455, -0.031631, -0.24284, 0.383353, 0.169965, 0.13703, 0.146263, 0.125304, 0.148301, 0.345313, 0.145426, 0.144346, 0.153037, 0.131531, 0.129904, 0.166891, 0.157452]"
S=C(N)c1n[nH]c2nc(SC)nc(SC)c12,"[-0.687818, 0.383946, -0.506265, 0.082647, -0.28214, -0.151891, 0.348247, -0.481718, 0.364769, -0.049275, -0.345923, -0.441739, 0.24602, 0.006196, -0.34769, -0.189557, 0.385329, 0.400305, 0.385228, 0.163255, 0.132334, 0.141289, 0.144978, 0.134749, 0.164723]"
Cc1ncsc1Cn1ccc2c1CC(C)(C)CC2O,"[-0.387332, 0.234642, -0.443898, 0.026419, 0.057737, -0.0981, -0.038069, -0.017277, -0.123399, -0.28219, -0.133198, 0.08639, -0.239252, 0.248565, -0.387149, -0.387149, -0.263901, 0.270552, -0.668259, 0.132586, 0.132586, 0.132586, 0.16419, 0.118271, 0.118271, 0.124527, 0.138224, 0.094049, 0.094049, 0.108894, 0.108894, 0.108894, 0.108894, 0.108894, 0.108894, 0.091679, 0.091679, 0.02616, 0.432643]"
Clc1ccc([C@]2(O)N(C(CO)(C)C)C(=O)c3c2cccc3)cc1,"[-0.152388, 0.156914, -0.155921, -0.095325, -0.025483, 0.377055, -0.609488, -0.321363, 0.311394, 0.046971, -0.604341, -0.410104, -0.410104, 0.517419, -0.620391, -0.092928, -0.014669, -0.111246, -0.07234, -0.098643, -0.079065, -0.095325, -0.155921, 0.138092, 0.121408, 0.40822, 0.061157, 0.061157, 0.441967, 0.123711, 0.123711, 0.123711, 0.123711, 0.123711, 0.123711, 0.125316, 0.118136, 0.118279, 0.119793, 0.121408, 0.138092]"
O=C(NCn1ccnc1)Oc1ccc(Cl)cc1,"[-0.707087, 0.754392, -0.477941, 0.109256, 0.014768, -0.121938, -0.039182, -0.534378, 0.10669, -0.316401, 0.251852, -0.182615, -0.137026, 0.141696, -0.150266, -0.137026, -0.182615, 0.374461, 0.106101, 0.106101, 0.158104, 0.127885, 0.147065, 0.155463, 0.138593, 0.138593, 0.155463]"
O=C(c1cc2cc(Br)ccc2oc1=O)n1cncn1,"[-0.488342, 0.552485, -0.243044, 0.019852, -0.010089, -0.144753, 0.097209, -0.124908, -0.078947, -0.183829, 0.258469, -0.231668, 0.604082, -0.595922, 0.015163, 0.169636, -0.457975, 0.20513, -0.357941, 0.181101, 0.163468, 0.148402, 0.16905, 0.169218, 0.164154]"
NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,"[-0.66682, 0.628293, -0.710427, -0.126619, 0.188304, -0.153129, -0.124421, -0.128899, 1.124937, -0.609691, -0.609691, -0.280476, -0.018571, -0.180675, 0.061338, -0.15547, -0.107082, -0.10587, -0.149362, 0.041064, -0.051511, 0.389634, 0.389634, 0.190766, 0.155617, 0.084637, 0.084637, 0.105084, 0.105084, 0.113022, 0.107298, 0.10729, 0.11556, 0.093257, 0.093257]"
P([O-])([O-])(=O)OCC1OC(n2c(N)c([N+]([O-])=O)nc2)C(O)C1O,"[1.534249, -1.043195, -1.043195, -0.969228, -0.511187, 0.058496, 0.10832, -0.335338, 0.256239, -0.160663, 0.343361, -0.587116, -0.025008, 0.584957, -0.48124, -0.495506, -0.442537, 0.152386, 0.107952, -0.554765, 0.155053, -0.623103, 0.058937, 0.058937, 0.055114, 0.067818, 0.348527, 0.348527, 0.136802, 0.075823, 0.401907, 0.052931, 0.365745]"
Cc1ccc(S(=O)(=O)Cc2ncc(C(=O)[O-])cn2)cc1,"[-0.386694, 0.196374, -0.151655, -0.067459, -0.141355, 1.152762, -0.666489, -0.666489, -0.433048, 0.458953, -0.442814, 0.165531, -0.132839, 0.702813, -0.808309, -0.80871, 0.165531, -0.442814, -0.067459, -0.151655, 0.129246, 0.129246, 0.129246, 0.130983, 0.129619, 0.198657, 0.198657, 0.109786, 0.109786, 0.129619, 0.130983]"
COCc1cc(C)nc2sc(-c3nnc(C)o3)c(N)c12,"[-0.140418, -0.271889, 0.007793, 0.133467, -0.271335, 0.36737, -0.412075, -0.477243, 0.189876, -0.007964, -0.261147, 0.380164, -0.384962, -0.422822, 0.477732, -0.448338, -0.236882, 0.29452, -0.574348, -0.139411, 0.096933, 0.096933, 0.096933, 0.094414, 0.094414, 0.129957, 0.135801, 0.135801, 0.135801, 0.165332, 0.165332, 0.165332, 0.342465, 0.342465]"
S1(=O)(=O)C[C@@H]2SC(=S)N(c3ccccc3)[C@@H]2C1,"[1.231127, -0.687486, -0.687486, -0.359691, 0.000908, -0.038212, 0.234712, -0.592141, -0.11369, 0.173063, -0.16795, -0.081421, -0.095733, -0.081421, -0.16795, 0.139063, -0.398217, 0.198702, 0.198702, 0.142256, 0.141352, 0.116347, 0.114206, 0.116347, 0.141352, 0.128837, 0.197212, 0.197212]"
COCOc1ccc2c(c1)SC(c1ccc(N)cc1)N2,"[-0.12682, -0.31441, 0.220398, -0.359274, 0.229226, -0.219643, -0.184686, 0.178201, -0.006499, -0.244484, -0.137213, 0.141877, -0.020634, -0.118074, -0.231718, 0.30052, -0.738157, -0.231718, -0.118074, -0.450823, 0.09886, 0.09886, 0.09886, 0.06671, 0.06671, 0.133887, 0.130977, 0.142265, 0.069952, 0.10683, 0.126035, 0.362799, 0.362799, 0.126035, 0.10683, 0.333596]"
O=C([O-])c1nc(-c2c(F)ccc3cccnc23)no1,"[-0.754537, 0.65383, -0.752085, 0.281662, -0.490229, 0.35271, -0.193133, 0.298087, -0.137865, -0.218459, -0.075532, 0.008273, -0.063135, -0.156329, 0.133763, -0.427087, 0.214385, -0.295572, -0.050387, 0.16651, 0.137751, 0.133442, 0.133608, 0.100328]"
Cn1cc2c(c1Br)C(C(C)(C)C)COC2,"[-0.226123, 0.048315, -0.166573, -0.081796, -0.083384, 0.034201, -0.082161, -0.067996, 0.243482, -0.388042, -0.388042, -0.388042, 0.056196, -0.364184, 0.063992, 0.120846, 0.120846, 0.120846, 0.140686, 0.064362, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.062104, 0.062104, 0.072259, 0.072259]"
Cc1cc(C(C)[NH3+])c2c(C(F)(F)F)cccc2n1,"[-0.413931, 0.362535, -0.233815, 0.049395, 0.193466, -0.40448, -0.477809, -0.008755, -0.171566, 0.746316, -0.249357, -0.234896, -0.253316, -0.079852, -0.068742, -0.137111, 0.218203, -0.484899, 0.142115, 0.142093, 0.129782, 0.154805, 0.07897, 0.134999, 0.136873, 0.133945, 0.422391, 0.383154, 0.39802, 0.137964, 0.128726, 0.124777]"
O=c1c2c(O)cc(O)c(C3=CC[NH+](C)CC3)c2[nH]c(-c2ccccc2)c1,"[-0.694956, 0.472883, -0.266146, 0.373041, -0.527509, -0.434659, 0.355213, -0.511502, -0.220677, 0.084731, -0.189867, -0.033055, 0.040346, -0.243747, -0.036245, -0.192635, 0.215084, -0.303705, 0.248825, 0.019026, -0.133869, -0.090392, -0.092777, -0.089706, -0.124722, -0.380409, 0.473741, 0.18459, 0.464225, 0.139653, 0.131203, 0.128725, 0.33863, 0.138964, 0.148143, 0.139285, 0.125678, 0.111285, 0.108022, 0.118334, 0.285849, 0.120253, 0.113356, 0.111056, 0.11069, 0.11802, 0.147728]"
c1ccc(CC(c2ncnn2C2CCCCC2)n2cnnn2)cc1,"[-0.108147, -0.091058, -0.15159, 0.103063, -0.222114, 0.023085, 0.236252, -0.519138, 0.167863, -0.380815, 0.085238, 0.10406, -0.181982, -0.117851, -0.126692, -0.117851, -0.181982, 0.11471, 0.103578, -0.330038, -0.124464, -0.152695, -0.15159, -0.091058, 0.106271, 0.109063, 0.104396, 0.114391, 0.114391, 0.138715, 0.14499, 0.071239, 0.086547, 0.086547, 0.07459, 0.07459, 0.071556, 0.071556, 0.07459, 0.07459, 0.086547, 0.086547, 0.206647, 0.104396, 0.109063]"
C[NH+]1CC[NH2+]C(c2nc(-c3cncs3)no2)C1,"[-0.261235, 0.048984, -0.084199, -0.038501, -0.20279, 0.049107, 0.370496, -0.463878, 0.339269, -0.1052, 0.050774, -0.372499, 0.03525, 0.125124, -0.289719, -0.064841, -0.121222, 0.15344, 0.15344, 0.15344, 0.353429, 0.151583, 0.151583, 0.150262, 0.150262, 0.371777, 0.371777, 0.169078, 0.14655, 0.181454, 0.163503, 0.163503]"
O=CNc1c(NCc2ccc(OC)cc2)nc(C)nc1-c1occc1,"[-0.656502, 0.456074, -0.350153, -0.026542, 0.365472, -0.338608, -0.008956, 0.038625, -0.115595, -0.228286, 0.260341, -0.251642, -0.128774, -0.228286, -0.115595, -0.555164, 0.514118, -0.443104, -0.569459, 0.164472, 0.137739, -0.18172, 0.045932, -0.201785, -0.199938, 0.089904, 0.36703, 0.310672, 0.075435, 0.075435, 0.116576, 0.129152, 0.106101, 0.106101, 0.106101, 0.129152, 0.116576, 0.143512, 0.143512, 0.143512, 0.140747, 0.154705, 0.16311]"
COc1c2c(cc3c1C(Nc1ccccc1)[NH+](C)CC3)OCO2,"[-0.12693, -0.173768, 0.142556, 0.012122, 0.188722, -0.298037, 0.093895, -0.174999, 0.215227, -0.433072, 0.246671, -0.217539, -0.08212, -0.159634, -0.08212, -0.217539, -0.023047, -0.229214, -0.030394, -0.184283, -0.269871, 0.227509, -0.253112, 0.105104, 0.105104, 0.105104, 0.147808, 0.108251, 0.320499, 0.123388, 0.103346, 0.102676, 0.103346, 0.123388, 0.342519, 0.137989, 0.137989, 0.137989, 0.115014, 0.115014, 0.110365, 0.110365, 0.086858, 0.086858]"
CCC(O)(c1ccc(OC)cc1)C(C)C(=O)OC,"[-0.318814, -0.188987, 0.301671, -0.625276, -0.026925, -0.095284, -0.231768, 0.260111, -0.255642, -0.126965, -0.231768, -0.095284, -0.1451, -0.342748, 0.631576, -0.643815, -0.229355, -0.129941, 0.104774, 0.104774, 0.104774, 0.087286, 0.087286, 0.419211, 0.109648, 0.128386, 0.105212, 0.105212, 0.105212, 0.128386, 0.109648, 0.098959, 0.117907, 0.117907, 0.117907, 0.113942, 0.113942, 0.113942]"
C=C(C)COCCNC(=O)N[C@H]1CCN(c2ncccc2F)C1,"[-0.456658, 0.184832, -0.371147, 0.016445, -0.295529, 0.028939, 0.014437, -0.491174, 0.69755, -0.739682, -0.51787, 0.186118, -0.200595, -0.003608, -0.158274, 0.220817, -0.458686, 0.083335, -0.164348, -0.169755, 0.161651, -0.14184, -0.07616, 0.142123, 0.142123, 0.117293, 0.117293, 0.117293, 0.065104, 0.065104, 0.058167, 0.058167, 0.07807, 0.07807, 0.354319, 0.35313, 0.059748, 0.096259, 0.096259, 0.061581, 0.061581, 0.091131, 0.127036, 0.157734, 0.076809, 0.076809]"
CC(C)c1cc2cc(CCC[NH3+])ccc2nc1Cl,"[-0.365768, 0.109362, -0.365768, -0.014833, -0.129231, 0.039994, -0.195396, 0.109124, -0.17142, -0.157607, 0.049701, -0.456729, -0.129758, -0.161808, 0.211404, -0.481482, 0.278363, -0.114692, 0.106047, 0.106047, 0.106047, 0.060938, 0.106047, 0.106047, 0.106047, 0.13486, 0.121752, 0.09104, 0.09104, 0.089056, 0.089056, 0.092522, 0.092522, 0.400912, 0.400912, 0.400912, 0.121899, 0.122839]"
Cc1cc(SC(=N)N)n2c(nc3ccccc23)c1C#N,"[-0.383094, 0.222932, -0.258601, 0.196589, -0.120935, 0.526627, -0.848078, -0.658918, -0.069856, 0.314028, -0.570955, 0.181602, -0.16554, -0.091139, -0.099522, -0.163181, 0.085128, -0.125603, 0.336096, -0.491982, 0.144093, 0.144093, 0.144093, 0.167258, 0.343235, 0.385106, 0.385106, 0.130966, 0.114248, 0.116906, 0.109297]"
F[C@]12OOC(C)(C)C=C1C(=O)C(C)(C)C(=O)C2(C)C,"[-0.214794, 0.408273, -0.198064, -0.202612, 0.363078, -0.425235, -0.425235, -0.107993, -0.206766, 0.456579, -0.494114, 0.005827, -0.364173, -0.364173, 0.424228, -0.465539, 0.007926, -0.368131, -0.368131, 0.137168, 0.137168, 0.137168, 0.137168, 0.137168, 0.137168, 0.165585, 0.128864, 0.128864, 0.128864, 0.128864, 0.128864, 0.128864, 0.129545, 0.129545, 0.129545, 0.129545, 0.129545, 0.129545]"
COC(CC(OC)n1nnc2ccccc12)OC,"[-0.122519, -0.3268, 0.359304, -0.332846, 0.275008, -0.315734, -0.12795, 0.013336, -0.130074, -0.336436, 0.125174, -0.135809, -0.099659, -0.073481, -0.166311, 0.078582, -0.3268, -0.122519, 0.096469, 0.096469, 0.096469, 0.034696, 0.127923, 0.127923, 0.078892, 0.10343, 0.10343, 0.10343, 0.133764, 0.11401, 0.119132, 0.14009, 0.096469, 0.096469, 0.096469]"
[O-][n+]1onc2c3c(n(-c4ccccc4)c(=O)c12)cccc3,"[-0.363137, 0.451911, -0.029134, -0.242258, 0.157789, -0.055496, 0.180598, -0.181266, 0.173157, -0.161178, -0.087777, -0.094546, -0.083656, -0.162798, 0.52102, -0.590314, -0.124373, -0.184939, -0.047216, -0.113182, -0.08131, 0.137595, 0.116025, 0.111794, 0.116249, 0.131619, 0.131834, 0.124293, 0.123439, 0.125257]"
FC1(F)[C@H](N2C(=O)NC(=O)CC2)O[C@H](CO)[C@H]1O,"[-0.213688, 0.419083, -0.226748, 0.163969, -0.266289, 0.680275, -0.644305, -0.506185, 0.657007, -0.653478, -0.30937, -0.002546, -0.313777, 0.093462, 0.061645, -0.607769, 0.073575, -0.596028, 0.08718, 0.400271, 0.154045, 0.150856, 0.088182, 0.108442, 0.062602, 0.085112, 0.069591, 0.414493, 0.115751, 0.454643]"
COc1cccc(Cl)c1-c1sc(C)nc1C,"[-0.128065, -0.222078, 0.247122, -0.250663, -0.035388, -0.204531, 0.133609, -0.12713, -0.096259, -0.088061, -0.009809, 0.286971, -0.405276, -0.506944, 0.238289, -0.378608, 0.108376, 0.108376, 0.108376, 0.134715, 0.122244, 0.13279, 0.147892, 0.147892, 0.147892, 0.129423, 0.129423, 0.129423]"
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,"[-0.584271, 0.682457, -0.352015, 0.327338, -0.25625, 0.051008, -0.195927, 0.051008, -0.25625, -0.195927, 0.051008, -0.25625, -0.195927, -0.354193, 0.196338, -0.200904, -0.230261, 0.22943, -0.401439, -0.162055, -0.183673, 0.093257, 0.093257, 0.052603, 0.074575, 0.074575, 0.052603, 0.093257, 0.093257, 0.074575, 0.074575, 0.052603, 0.093257, 0.093257, 0.074575, 0.074575, 0.155361, 0.155361, 0.054652, 0.082758, 0.12317, 0.12317, 0.12317, 0.129864, 0.124451]"
C=CCOc1cc(C(C)C)nc2cc(C3CCOCC3)nn12,"[-0.341752, -0.063679, 0.070729, -0.245473, 0.385626, -0.413334, 0.320705, 0.056197, -0.353986, -0.358664, -0.543712, 0.318444, -0.391135, 0.223485, -0.005834, -0.192823, 0.080786, -0.366498, 0.072521, -0.19425, -0.463904, 0.049273, 0.144946, 0.144946, 0.110737, 0.102269, 0.102269, 0.169743, 0.063456, 0.111542, 0.111542, 0.111542, 0.111542, 0.111542, 0.111542, 0.171997, 0.074812, 0.091313, 0.091313, 0.0594, 0.0594, 0.0594, 0.0594, 0.091313, 0.091313]"
O=C1C(CC(c2ccc(CC(C)C)cc2)C)=CCC1C[NH+](C)C,"[-0.565351, 0.452045, -0.041272, -0.181656, 0.044195, 0.061094, -0.159915, -0.157126, 0.101786, -0.207045, 0.1302, -0.361707, -0.364437, -0.159554, -0.143547, -0.35815, -0.040768, -0.183155, -0.120581, -0.057314, 0.076338, -0.249613, -0.246614, 0.093387, 0.088725, 0.055879, 0.106418, 0.106898, 0.081925, 0.084334, 0.040847, 0.102848, 0.094736, 0.102434, 0.103148, 0.099974, 0.100489, 0.110307, 0.104365, 0.109006, 0.109831, 0.099397, 0.137971, 0.10787, 0.111858, 0.139609, 0.13136, 0.100646, 0.337262, 0.143135, 0.152104, 0.142522, 0.148562, 0.140128, 0.144173]"
OC(c1ccccc1)(c1ccccc1)c1ncnn1C[NH+]1CCCC1,"[-0.551722, 0.219995, 0.009846, -0.137289, -0.087887, -0.10004, -0.087887, -0.137289, 0.009846, -0.137289, -0.087887, -0.10004, -0.087887, -0.137289, 0.223915, -0.483259, 0.178613, -0.366065, 0.082087, 0.010411, 0.011723, -0.040801, -0.139355, -0.139355, -0.040801, 0.436132, 0.116636, 0.110368, 0.108394, 0.110368, 0.116636, 0.116636, 0.110368, 0.108394, 0.110368, 0.116636, 0.151704, 0.126226, 0.126226, 0.335791, 0.112325, 0.112325, 0.091381, 0.091381, 0.091381, 0.091381, 0.112325, 0.112325]"
CC(C)c1sc(Cl)nc1C(=O)NCCc1ccco1,"[-0.362085, 0.101547, -0.362085, -0.011452, 0.076706, 0.200763, -0.040339, -0.404258, 0.021686, 0.542012, -0.662017, -0.385633, 0.041482, -0.235252, 0.227877, -0.270485, -0.20906, 0.00291, -0.190027, 0.112449, 0.112449, 0.112449, 0.076327, 0.112449, 0.112449, 0.112449, 0.3519, 0.079747, 0.079747, 0.114221, 0.114221, 0.155641, 0.14657, 0.124645]"
Cc1csc2c1C([NH+]1CCCCC1)CC([NH3+])C2,"[-0.367572, 0.118373, -0.26984, 0.06942, 0.004672, -0.120002, 0.106092, -0.051742, -0.039732, -0.148962, -0.130693, -0.148962, -0.039732, -0.265801, 0.222414, -0.483506, -0.237107, 0.126981, 0.126981, 0.126981, 0.16838, 0.112519, 0.315593, 0.111836, 0.111836, 0.094604, 0.094604, 0.079288, 0.079288, 0.094604, 0.094604, 0.111836, 0.111836, 0.131584, 0.131584, 0.080908, 0.404516, 0.404516, 0.404516, 0.131641, 0.131641]"
O=C1N(c2nc(OC)cc(C)n2)C(=O)Cc2c1cccc2,"[-0.569994, 0.558229, -0.332457, 0.524117, -0.535988, 0.485475, -0.213931, -0.13254, -0.354729, 0.411554, -0.412409, -0.554374, 0.62226, -0.588469, -0.336232, 0.14045, -0.125687, -0.075969, -0.10481, -0.052269, -0.150385, 0.114372, 0.114372, 0.114372, 0.179768, 0.142248, 0.142248, 0.142248, 0.180081, 0.180081, 0.11841, 0.121143, 0.119985, 0.128831]"
[NH3+]Cc1nc(-c2nccs2)c(C2CCCCC2)s1,"[-0.418537, -0.013461, 0.170223, -0.405423, 0.075341, 0.150867, -0.405646, 0.043138, -0.2149, 0.085723, -0.035217, 0.018155, -0.157173, -0.115758, -0.125658, -0.115758, -0.157173, 0.048081, 0.396874, 0.396874, 0.396874, 0.145216, 0.145216, 0.125429, 0.183545, 0.075371, 0.074408, 0.074408, 0.06877, 0.06877, 0.067532, 0.067532, 0.06877, 0.06877, 0.074408, 0.074408]"
Cc1cc(C([NH3+])CO)cc(C)c1I,"[-0.371711, 0.151313, -0.216307, 0.044876, 0.112232, -0.4786, 0.058815, -0.60598, -0.216307, 0.151313, -0.371711, -0.072972, -0.088357, 0.122855, 0.122855, 0.122855, 0.131328, 0.102461, 0.402454, 0.402454, 0.402454, 0.075751, 0.075751, 0.442287, 0.131328, 0.122855, 0.122855, 0.122855]"
O=C([O-])c1c(-c2cccc3ccccc23)cnnc1Cl,"[-0.774023, 0.698173, -0.780683, -0.120885, 0.077829, 0.006031, -0.125726, -0.093964, -0.140465, 0.068461, -0.140465, -0.094995, -0.089593, -0.145378, 0.02408, 0.030658, -0.223903, -0.288218, 0.253505, -0.075161, 0.118185, 0.116871, 0.11656, 0.11656, 0.112164, 0.11378, 0.106788, 0.133814]"
[O-][N+](=O)c1ccc(CC(OCC)=NNC(=O)OCC)cc1,"[-0.438828, 0.601055, -0.436572, 0.039801, -0.101807, -0.130804, 0.165904, -0.294859, 0.407624, -0.243868, 0.119582, -0.35903, -0.391015, -0.322068, 0.727843, -0.691696, -0.336762, 0.139861, -0.369185, -0.136077, -0.102667, 0.137891, 0.133426, 0.154271, 0.143458, 0.0599, 0.063342, 0.116035, 0.116147, 0.115306, 0.345834, 0.068616, 0.066265, 0.118632, 0.11773, 0.12125, 0.136682, 0.13878]"
C[NH2+]C1(C)CCCN(C)c2c1ccc1c2CC(C)O1,"[-0.201688, -0.208328, 0.277824, -0.4272, -0.20833, -0.140812, -0.02874, -0.132898, -0.224464, 0.114688, -0.106462, -0.135754, -0.23953, 0.232137, -0.096576, -0.217038, 0.268354, -0.404825, -0.323057, 0.138707, 0.138707, 0.138707, 0.350295, 0.350295, 0.129453, 0.129453, 0.129453, 0.095727, 0.095727, 0.08525, 0.08525, 0.071423, 0.071423, 0.100378, 0.100378, 0.100378, 0.129895, 0.133286, 0.105334, 0.105334, 0.047503, 0.123448, 0.123448, 0.123448]"
O=c1[nH]c(O)c(N2c3ccccc3N3CCCC23)c(=O)[nH]1,"[-0.702124, 0.743117, -0.488659, 0.487101, -0.478417, -0.232882, -0.182363, 0.10378, -0.200892, -0.123821, -0.135392, -0.19374, 0.091083, -0.273424, -0.011298, -0.132417, -0.190122, 0.212939, 0.548456, -0.647709, -0.488854, 0.423303, 0.487635, 0.121573, 0.107367, 0.107262, 0.127169, 0.070783, 0.070783, 0.080493, 0.080493, 0.086994, 0.086994, 0.041496, 0.403291]"
O=C(N(C(C)C)C(C)C)C12C3C4C5(C(=O)N)C3C1C5C24,"[-0.688189, 0.483796, -0.215469, 0.223115, -0.392468, -0.392468, 0.223115, -0.392468, -0.392468, -0.039662, -0.067618, -0.064993, -0.0511, 0.623067, -0.747719, -0.675372, -0.064993, -0.067618, -0.064993, -0.067618, 0.051826, 0.116881, 0.116881, 0.116881, 0.116881, 0.116881, 0.116881, 0.051826, 0.116881, 0.116881, 0.116881, 0.116881, 0.116881, 0.116881, 0.092787, 0.096269, 0.379364, 0.379364, 0.096269, 0.092787, 0.096269, 0.092787]"
COC(=O)C1C2C=CC3(CN(C(C)c4ccccc4)C(=O)C13)O2,"[-0.132479, -0.253063, 0.633674, -0.590999, -0.189116, 0.194385, -0.149149, -0.212096, 0.277325, -0.112088, -0.196842, 0.144413, -0.387944, 0.04591, -0.153246, -0.090309, -0.109568, -0.08917, -0.135043, 0.534014, -0.619489, -0.215693, -0.401899, 0.111146, 0.111268, 0.122331, 0.143221, 0.102533, 0.157518, 0.159332, 0.111891, 0.108638, 0.057599, 0.121432, 0.121407, 0.112579, 0.113436, 0.107814, 0.107738, 0.105621, 0.111862, 0.121106]"
COc1cc(OC)cc(C2=NC(C(C)=O)C(=O)O2)c1,"[-0.131794, -0.231146, 0.301389, -0.358101, 0.301389, -0.231146, -0.131794, -0.268481, 0.027507, 0.419687, -0.483359, -0.110836, 0.593295, -0.482335, -0.525327, 0.619249, -0.519435, -0.295688, -0.268481, 0.110506, 0.110506, 0.110506, 0.152847, 0.110506, 0.110506, 0.110506, 0.135491, 0.190764, 0.165925, 0.165925, 0.165925, 0.135491]"
Clc1c2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2ccc1,"[-0.1087, 0.12634, -0.075885, 0.124014, -0.289503, 0.719503, -0.607572, -0.520692, 0.067481, -0.225264, -0.135128, 0.087678, -0.157348, -0.135128, 0.077363, -0.28209, 0.71612, -0.607572, -0.520692, 0.013084, -0.133114, -0.062308, -0.167132, 0.178042, 0.178042, 0.178042, 0.109228, 0.109228, 0.109228, 0.109228, 0.109228, 0.109228, 0.178042, 0.178042, 0.178042, 0.115158, 0.120479, 0.137291]"
P([O-])([O-])(=O)CC(c1[n-]nnn1)Cc1ccc(-c2ccccc2)cc1,"[1.313827, -0.856202, -0.883995, -0.861789, -0.406508, 0.039149, 0.253685, -0.404455, -0.24366, -0.228557, -0.38876, -0.199601, 0.129456, -0.124418, -0.155602, 0.021374, 0.055248, -0.166729, -0.131655, -0.201374, -0.131458, -0.149384, -0.159025, -0.134114, 0.088807, 0.058985, 0.074996, 0.072304, 0.058534, 0.117104, 0.067999, 0.075107, 0.054071, 0.040355, 0.057681, 0.094479, 0.063109, 0.091016]"
[O-]C(=O)C(=C1CCC(c2ccc(OC)cc2)CC1)C,"[-0.840783, 0.720265, -0.839267, -0.123072, 0.041474, -0.153148, -0.143862, 0.001158, 0.044008, -0.120735, -0.225695, 0.250626, -0.263059, -0.124761, -0.242144, -0.135842, -0.151888, -0.154276, -0.339209, 0.079591, 0.085302, 0.071921, 0.06931, 0.055466, 0.105724, 0.127396, 0.099791, 0.10055, 0.111498, 0.124915, 0.110477, 0.078422, 0.074129, 0.077201, 0.078868, 0.117081, 0.116049, 0.116521]"
CC1CCc2oc(C(C)(C)C)c(C(=O)N3CC[NH2+]CC3)c2C1,"[-0.368033, 0.083906, -0.148746, -0.196494, 0.167157, -0.198232, 0.146394, 0.21216, -0.379836, -0.379836, -0.379836, -0.245747, 0.547874, -0.676083, -0.170532, -0.053803, -0.0316, -0.205419, -0.0316, -0.053803, -0.059572, -0.170699, 0.10478, 0.10478, 0.10478, 0.049513, 0.079936, 0.079936, 0.098087, 0.098087, 0.113239, 0.113239, 0.113239, 0.113239, 0.113239, 0.113239, 0.113239, 0.113239, 0.113239, 0.103069, 0.103069, 0.124529, 0.124529, 0.384642, 0.384642, 0.124529, 0.124529, 0.103069, 0.103069, 0.086828, 0.086828]"
[O-]C(=O)c1c(=O)c2c(nc(C=NO)cc2)n(CC)c1,"[-0.821164, 0.736212, -0.820587, -0.266414, 0.426001, -0.658637, -0.145574, 0.31119, -0.43158, 0.254571, -0.024126, -0.120365, -0.431606, -0.182212, -0.0126, -0.051134, 0.024689, -0.351983, 0.049468, 0.124117, 0.456031, 0.126791, 0.127605, 0.083664, 0.087973, 0.113365, 0.122979, 0.116622, 0.156704]"
N#CC(C(=O)c1sccc1-n1cnnn1)c1ccccn1,"[-0.50115, 0.367337, -0.2041, 0.462591, -0.466845, -0.217832, 0.183006, -0.124866, -0.177239, 0.156189, 0.12355, 0.116298, -0.322102, -0.104676, -0.132441, 0.246637, -0.18511, -0.022079, -0.144374, 0.105604, -0.404345, 0.196295, 0.196948, 0.158538, 0.17824, 0.150495, 0.129297, 0.133652, 0.102484]"
O=C([O-])c1nn(CC(F)(F)F)cc1Br,"[-0.808254, 0.70541, -0.79533, 0.010141, -0.400781, 0.222724, -0.299251, 0.780552, -0.252928, -0.255404, -0.259866, -0.118946, -0.030499, -0.073192, 0.185526, 0.202287, 0.187811]"
O=C(O/N=C(\N)[C@H](NC(=O)C)C(=O)NCc1ccccc1)C,"[-0.606032, 0.694795, -0.17396, -0.428786, 0.393056, -0.639993, -0.057348, -0.422014, 0.684549, -0.721181, -0.488954, 0.520654, -0.603807, -0.373059, -0.006168, 0.073905, -0.153807, -0.093557, -0.110263, -0.093557, -0.153807, -0.512092, 0.362845, 0.362845, 0.131568, 0.344702, 0.160553, 0.160553, 0.160553, 0.360911, 0.090092, 0.090092, 0.107915, 0.104842, 0.10653, 0.104842, 0.107915, 0.171556, 0.171556, 0.171556]"
Cc1ccc(Cl)cc1NC(=O)NC(CC(C)C)C(=O)[O-],"[-0.367987, 0.053803, -0.128749, -0.198609, 0.161666, -0.155851, -0.275461, 0.209194, -0.4529, 0.705001, -0.676487, -0.508536, 0.037356, -0.205916, 0.133255, -0.364478, -0.364478, 0.687992, -0.805687, -0.829171, 0.123332, 0.123332, 0.123332, 0.117549, 0.132681, 0.137027, 0.349487, 0.343927, 0.0687, 0.084236, 0.084236, 0.041855, 0.102725, 0.102725, 0.102725, 0.102725, 0.102725, 0.102725]"
O=C([O-])CS(=O)(=O)Nc1cc(F)cc(F)c1F,"[-0.803059, 0.771568, -0.807221, -0.498724, 1.288344, -0.649347, -0.649347, -0.570814, 0.181253, -0.3189, 0.329695, -0.158937, -0.349699, 0.223048, -0.132845, 0.066456, -0.114326, 0.205619, 0.205619, 0.400331, 0.18062, 0.200668]"
CCN(C(=O)C[NH+](C)C(C)c1ccco1)c1ccccc1,"[-0.361014, 0.014887, -0.176336, 0.519245, -0.61945, -0.204034, 0.020464, -0.243247, 0.10158, -0.389907, 0.126213, -0.222973, -0.202651, 0.028317, -0.156698, 0.165294, -0.177754, -0.083056, -0.103948, -0.085562, -0.176514, 0.118163, 0.118163, 0.118163, 0.095616, 0.095616, 0.170404, 0.170404, 0.313596, 0.145331, 0.145331, 0.145331, 0.133343, 0.136104, 0.136104, 0.136104, 0.168676, 0.150075, 0.131724, 0.132274, 0.112106, 0.110128, 0.112106, 0.132274]"
Clc1cc(C#CCOc2nsnc2C23C4C2C[NH+](C3)C4)ccc1,"[-0.143723, 0.16179, -0.201008, 0.152577, -0.126224, -0.102992, 0.10138, -0.200479, 0.358362, -0.514455, 0.3123, -0.412594, 0.144677, 0.029952, -0.114369, -0.112575, -0.053488, 0.013344, -0.086414, -0.058321, -0.143063, -0.062604, -0.16544, 0.144554, 0.118288, 0.119885, 0.145909, 0.145493, 0.138866, 0.12651, 0.358255, 0.137802, 0.132182, 0.131216, 0.137239, 0.123041, 0.122873, 0.141253]"
COC(=O)C(C)([NH3+])Cc1ccc(OC)cc1OC,"[-0.137629, -0.210341, 0.545745, -0.56407, 0.218617, -0.421769, -0.500547, -0.235588, -0.047421, -0.091888, -0.279903, 0.29318, -0.245417, -0.1303, -0.374314, 0.236736, -0.204459, -0.1335, 0.120346, 0.120346, 0.120346, 0.139548, 0.139548, 0.139548, 0.411382, 0.411382, 0.411382, 0.120525, 0.120525, 0.111361, 0.127937, 0.106492, 0.106492, 0.106492, 0.146017, 0.107733, 0.107733, 0.107733]"
C#CCC1(C(=O)OCC)CCCc2ccccc2C1=O,"[-0.395807, 0.033509, -0.146983, -0.0917, 0.592874, -0.608108, -0.260571, 0.124028, -0.36225, -0.169034, -0.120222, -0.172294, 0.092656, -0.150177, -0.081839, -0.101646, -0.104362, -0.096974, 0.461919, -0.493623, 0.276983, 0.124154, 0.124154, 0.073423, 0.073423, 0.119843, 0.119843, 0.119843, 0.096014, 0.096014, 0.086001, 0.086001, 0.094702, 0.094702, 0.117908, 0.112701, 0.115458, 0.119438]"
S=c1n(C[NH+]2CCOCC2)nc(-c2sccc2)n1CC,"[-0.608699, 0.283367, 0.07575, 0.023067, -0.014671, -0.074888, 0.050875, -0.319823, 0.04665, -0.085177, -0.358039, 0.271859, -0.088699, 0.106712, -0.170425, -0.10969, -0.122863, -0.089062, 0.044504, -0.357784, 0.175498, 0.143724, 0.325283, 0.136541, 0.109282, 0.073095, 0.091316, 0.089025, 0.073555, 0.133382, 0.140384, 0.175418, 0.139218, 0.14533, 0.086863, 0.09792, 0.129191, 0.110031, 0.121977]"
CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.356326, 0.092693, -0.379414, 0.596774, -0.627249, 0.606848, -0.419188, 0.221518, -0.394052, -0.131882, -0.32629, -0.722838, 0.643259, -0.298269, 0.353292, -0.13655, -0.178492, 0.466645, -0.680092, 0.150309, -0.252432, -0.332463, -0.681573, 0.112189, 0.114275, 0.117096, 0.065876, 0.055186, 0.347171, 0.350654, 0.048812, 0.114548, 0.11672, 0.114765, 0.078978, 0.073827, 0.099867, 0.102116, 0.102548, 0.185667, 0.174814, 0.133731, 0.145692, 0.131242]"
CC([NH2+]C1CCC1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-],"[-0.389609, 0.13007, -0.242867, 0.140191, -0.197235, -0.119758, -0.197235, 0.197519, -0.052361, -0.331438, 0.197001, 0.009625, -0.076065, -0.234915, 0.309735, -0.168764, -0.234915, -0.076065, -0.255148, 0.716868, -0.786425, -0.799651, 0.138851, 0.138851, 0.138851, 0.1224, 0.366086, 0.366086, 0.077448, 0.100917, 0.100917, 0.078908, 0.078908, 0.100917, 0.100917, 0.121104, 0.154588, 0.154588, 0.121104]"
[O-]C(=O)C1=C(/C(=C/[C@]2(C)[NH2+]CCC2)C)C[C@H]2N1C(=O)[C@@H]2[C@H](O)C,"[-0.792421, 0.693142, -0.79579, -0.011118, -0.036004, 0.148758, -0.284596, 0.327102, -0.427827, -0.262986, 0.016673, -0.14365, -0.203866, -0.386422, -0.196687, 0.119849, -0.302063, 0.565413, -0.534371, -0.249936, 0.312081, -0.645195, -0.416855, 0.104133, 0.139324, 0.133081, 0.13212, 0.366168, 0.342052, 0.10142, 0.102174, 0.084971, 0.097152, 0.11055, 0.102661, 0.134018, 0.132092, 0.138204, 0.100645, 0.102812, 0.076509, 0.153788, 0.04973, 0.437478, 0.127423, 0.118555, 0.119707]"
[NH3+]Cc1c(C(F)(F)F)noc1-c1cc(Cl)ccc1F,"[-0.430753, 0.022297, -0.096439, -0.04757, 0.765151, -0.239214, -0.23382, -0.234845, -0.200035, -0.02306, 0.193875, -0.0871, -0.161486, 0.140463, -0.13214, -0.105886, -0.202283, 0.269732, -0.149167, 0.395051, 0.395051, 0.395051, 0.136768, 0.136768, 0.171798, 0.150092, 0.171699]"
C[NH+]1CCCC(CNc2cn[nH]c(=O)c2Cl)C1c1cccs1,"[-0.24625, 0.004515, -0.034469, -0.151813, -0.163655, -0.047953, -0.015498, -0.299835, 0.213908, -0.062926, -0.210655, -0.208997, 0.482759, -0.721384, -0.145275, -0.073344, 0.049832, -0.045216, -0.163294, -0.107443, -0.188096, 0.078584, 0.142758, 0.142758, 0.142758, 0.327457, 0.11611, 0.11611, 0.098238, 0.098238, 0.092059, 0.092059, 0.101899, 0.071612, 0.071612, 0.334828, 0.148753, 0.382868, 0.133003, 0.149315, 0.130104, 0.163966]"
Cn1cc(S(=O)(=O)N2CCCc3cccc(OC(F)F)c32)cn1,"[-0.270323, 0.252538, -0.037435, -0.259557, 1.171343, -0.625086, -0.625086, -0.291261, 0.005, -0.128481, -0.161319, 0.044302, -0.166331, -0.08907, -0.207504, 0.183419, -0.364665, 0.620328, -0.239172, -0.239172, 0.059597, 0.038012, -0.36727, 0.1425, 0.1425, 0.1425, 0.181752, 0.069112, 0.069112, 0.087712, 0.087712, 0.095901, 0.095901, 0.116344, 0.112129, 0.132108, 0.062328, 0.159582]"
CC(C)(C)c1ccc(O)c(C(O)c2cccnc2)c1,"[-0.385945, 0.23339, -0.379722, -0.381607, 0.027456, -0.12941, -0.245389, 0.279014, -0.504377, -0.101595, 0.20817, -0.643767, -0.00571, -0.081769, -0.138466, 0.09459, -0.434382, 0.063974, -0.168335, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.109345, 0.137022, 0.462083, 0.076476, 0.400634, 0.124401, 0.127564, 0.089805, 0.091684, 0.107401]"
O=C1N(c2ccccc2)C(=O)C2C(c3ccc(C)cc3)N3N(C12)CCC3,"[-0.553473, 0.530337, -0.247779, 0.19138, -0.172713, -0.078287, -0.103218, -0.081943, -0.170034, 0.561711, -0.54678, -0.195577, 0.061928, 0.03457, -0.139732, -0.161355, 0.15691, -0.376605, -0.159285, -0.122352, -0.213929, -0.167311, -0.052514, -0.04381, -0.1573, -0.030829, 0.13247, 0.11205, 0.113256, 0.115337, 0.129279, 0.155009, 0.063328, 0.110565, 0.111502, 0.118339, 0.118285, 0.11904, 0.113023, 0.109, 0.145427, 0.076681, 0.067302, 0.077626, 0.094504, 0.088797, 0.067166]"
CC(CO)[NH+]1Cc2cccc(NC(=O)c3cnn4c3CCCC4)c2C1,"[-0.400431, 0.119162, 0.064337, -0.599783, -0.034811, -0.076025, 0.053036, -0.164154, -0.079676, -0.201911, 0.205912, -0.406569, 0.581356, -0.624312, -0.255868, 0.007868, -0.427081, 0.147334, 0.167124, -0.185096, -0.120686, -0.148395, -0.053429, -0.065617, -0.07103, 0.133639, 0.133639, 0.133639, 0.099514, 0.075371, 0.075371, 0.445432, 0.3235, 0.132655, 0.132655, 0.124526, 0.11483, 0.128903, 0.322183, 0.151933, 0.105928, 0.105928, 0.084203, 0.084203, 0.092821, 0.092821, 0.095683, 0.095683, 0.141844, 0.141844]"
COc1ccc(Cl)cc1SC(C)(C)C(=O)[O-],"[-0.125425, -0.273947, 0.21462, -0.174405, -0.129454, 0.147497, -0.143797, -0.178722, 0.000835, -0.195689, 0.116534, -0.37137, -0.37137, 0.679843, -0.803255, -0.810958, 0.098844, 0.098844, 0.098844, 0.144458, 0.139434, 0.139391, 0.116541, 0.116541, 0.116541, 0.116541, 0.116541, 0.116541]"
COc1ccc(C(C)(C)C)cc1C(C[NH3+])(OC)OC,"[-0.136836, -0.198109, 0.229711, -0.235511, -0.103642, 0.031909, 0.231224, -0.383211, -0.383211, -0.383211, -0.15198, -0.156818, 0.394574, -0.077023, -0.411145, -0.322508, -0.120225, -0.322508, -0.120225, 0.106922, 0.106922, 0.106922, 0.1297, 0.111306, 0.108571, 0.108571, 0.108571, 0.108571, 0.108571, 0.108571, 0.108571, 0.108571, 0.108571, 0.104308, 0.116154, 0.116154, 0.389752, 0.389752, 0.389752, 0.09566, 0.09566, 0.09566, 0.09566, 0.09566, 0.09566]"
CN1CCN=C1C(O)(c1ccccc1)c1ccccc1,"[-0.22281, -0.149751, -0.042346, 0.006545, -0.542076, 0.275226, 0.210289, -0.567433, 0.013316, -0.134172, -0.093664, -0.100561, -0.093664, -0.134172, 0.013316, -0.134172, -0.093664, -0.100561, -0.093664, -0.134172, 0.101825, 0.101825, 0.101825, 0.075802, 0.075802, 0.079885, 0.079885, 0.42237, 0.108782, 0.108402, 0.105119, 0.108402, 0.108782, 0.108782, 0.108402, 0.105119, 0.108402, 0.108782]"
CCn1c(SCC(=O)C2CCC=[N+]2C)n[nH]c1=O,"[-0.357109, 0.048695, -0.169074, 0.203359, -0.004832, -0.293402, 0.494539, -0.469762, -0.032533, -0.153739, -0.192296, 0.169665, 0.138293, -0.277285, -0.362214, -0.255419, 0.603935, -0.709068, 0.116995, 0.116995, 0.116995, 0.092046, 0.092046, 0.168477, 0.168477, 0.161908, 0.119129, 0.119129, 0.151349, 0.151349, 0.194719, 0.152084, 0.152084, 0.152084, 0.392377]"
S(=O)(=O)(c1sc(C)nn1)CC(=O)C12CC3CC(C1)CC(C2)C3,"[1.175417, -0.626633, -0.640332, -0.057547, 0.138664, 0.269225, -0.405595, -0.286647, -0.152888, -0.464366, 0.517736, -0.514597, 0.037234, -0.205424, 0.04499, -0.193569, 0.050765, -0.202391, -0.196951, 0.047821, -0.202589, -0.193562, 0.164429, 0.163979, 0.164347, 0.241712, 0.198914, 0.090929, 0.092784, 0.053117, 0.073069, 0.075406, 0.05431, 0.093009, 0.088072, 0.074336, 0.07531, 0.051752, 0.082612, 0.0768, 0.072944, 0.073406]"
COc1ccc(CC(C)(C[NH3+])[NH+]2CCC(C)C2)cc1,"[-0.125179, -0.255121, 0.260243, -0.229117, -0.12217, 0.074622, -0.281286, 0.234444, -0.455668, -0.067177, -0.425771, -0.012803, -0.038156, -0.183198, 0.078074, -0.362737, -0.091708, -0.12217, -0.229117, 0.104866, 0.104866, 0.104866, 0.128717, 0.116527, 0.126271, 0.126271, 0.152781, 0.152781, 0.152781, 0.135126, 0.135126, 0.40045, 0.40045, 0.40045, 0.328116, 0.103516, 0.103516, 0.099543, 0.099543, 0.058563, 0.109446, 0.109446, 0.109446, 0.122644, 0.122644, 0.116527, 0.128717]"
[NH3+]C1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)C1,"[-0.499021, 0.187744, -0.207009, -0.025768, -0.107248, 0.46754, -0.636248, 0.024387, -0.219008, -0.135414, 0.14506, 0.145132, -0.180619, -0.032157, -0.221134, 0.323006, -0.160934, -0.293128, -0.103882, 0.766749, -0.237968, -0.23836, -0.23285, -0.092053, 0.409998, 0.409998, 0.409998, 0.0956, 0.116458, 0.116458, 0.083805, 0.083805, 0.145617, 0.125617, 0.159825, 0.191588, 0.107208, 0.107208]"
NS(=O)(=O)c1cccc(CNc2cc(Br)ccn2)c1,"[-0.838069, 1.283248, -0.67347, -0.67347, -0.126148, -0.089439, -0.079206, -0.105145, 0.097508, -0.014141, -0.440118, 0.41257, -0.292275, 0.177009, -0.11616, -0.236888, 0.146042, -0.505776, -0.137318, 0.408296, 0.408296, 0.128584, 0.128007, 0.117454, 0.087508, 0.087508, 0.310043, 0.16165, 0.145135, 0.098016, 0.130751]"
CC(C)(C)c1sc2nc[nH]c(=O)c2c1Br,"[-0.385002, 0.254266, -0.385002, -0.385002, -0.045928, 0.055668, 0.192531, -0.482522, 0.291535, -0.343814, 0.582389, -0.668444, -0.206147, 0.032493, -0.058577, 0.114448, 0.114448, 0.114448, 0.114448, 0.114448, 0.114448, 0.114448, 0.114448, 0.114448, 0.13187, 0.389655]"
O=c1[nH]c([O-])nc2c1Cc1c(ccc3ccccc13)O2,"[-0.725517, 0.578252, -0.491392, 0.73693, -0.792256, -0.772046, 0.442894, -0.289178, -0.123169, -0.055345, 0.209493, -0.196688, -0.12696, 0.050938, -0.141141, -0.108891, -0.091549, -0.148008, 0.03423, -0.247638, 0.37717, 0.087948, 0.087948, 0.142369, 0.120276, 0.114343, 0.108966, 0.110661, 0.107359]"
CN1C(=O)c2c(sc3c2CC(C)(C)OC3)N2CCCN=C12,"[-0.205566, -0.146396, 0.525602, -0.623341, -0.240996, 0.125485, 0.040158, -0.092617, 0.076247, -0.254867, 0.390094, -0.432787, -0.432787, -0.372421, 0.05562, -0.127928, -0.004864, -0.178948, 0.045718, -0.583819, 0.428741, 0.114574, 0.114574, 0.114574, 0.108782, 0.108782, 0.125201, 0.125201, 0.125201, 0.125201, 0.125201, 0.125201, 0.08223, 0.08223, 0.095695, 0.095695, 0.100766, 0.100766, 0.0699, 0.0699]"
COCc1ncc(C(=O)n2cnc3ccccc23)c(Cl)n1,"[-0.12713, -0.29077, -0.036556, 0.430697, -0.423097, 0.175263, -0.185598, 0.538029, -0.487017, -0.152849, 0.172273, -0.465774, 0.156914, -0.154446, -0.098032, -0.08743, -0.164124, 0.104127, 0.327397, -0.058528, -0.442266, 0.093678, 0.093265, 0.110764, 0.091356, 0.087343, 0.145762, 0.153974, 0.132881, 0.115364, 0.113801, 0.130729]"
[O-]C(=O)COC1=CC=CN2C1=C(C(=O)N)C(C)/C2=C/c1ccccc1,"[-0.836976, 0.702185, -0.748364, -0.101119, -0.191474, 0.179198, -0.197206, -0.166139, -0.005668, 0.009327, 0.096572, -0.279684, 0.614374, -0.74783, -0.744335, 0.029706, -0.348449, 0.129016, -0.263589, 0.122538, -0.152745, -0.093461, -0.108843, -0.09437, -0.151997, 0.119426, 0.103541, 0.148109, 0.137249, 0.098312, 0.358277, 0.304643, 0.079082, 0.104067, 0.106314, 0.106148, 0.134901, 0.112485, 0.108004, 0.106945, 0.10872, 0.113112]"
C#CC[NH2+]C(C#N)c1cc(Cl)c2c(c1)OCCCO2,"[-0.350075, -0.006905, 0.006831, -0.226522, 0.078199, 0.290968, -0.423039, 0.046762, -0.211496, 0.07999, -0.096797, 0.097073, 0.178089, -0.228084, -0.280576, 0.073455, -0.215926, 0.069614, -0.269081, 0.283532, 0.162596, 0.162596, 0.371883, 0.371883, 0.187831, 0.158736, 0.167943, 0.074118, 0.074118, 0.107875, 0.107875, 0.078266, 0.078266]"
CC(C)([NH3+])c1nc2cccnc2n1-c1ccccc1N,"[-0.425648, 0.327999, -0.426065, -0.502813, 0.253286, -0.496733, 0.113841, -0.092125, -0.164283, 0.108766, -0.451326, 0.241253, -0.120291, 0.026721, -0.150719, -0.147654, -0.072355, -0.222226, 0.237523, -0.661634, 0.140348, 0.140348, 0.140348, 0.140348, 0.140348, 0.140348, 0.406156, 0.406156, 0.406156, 0.137573, 0.131253, 0.094047, 0.130923, 0.109598, 0.11198, 0.133544, 0.357505, 0.357505]"
Cc1ccc(N2CC(C)OC(C[NH3+])C2)cc1Br,"[-0.366978, 0.089957, -0.12773, -0.201656, 0.191096, -0.207938, -0.107506, 0.226024, -0.397363, -0.370193, 0.145922, -0.006258, -0.437637, -0.117885, -0.247216, 0.068865, -0.138412, 0.119207, 0.119207, 0.119207, 0.1188, 0.123361, 0.092535, 0.092535, 0.041781, 0.123083, 0.123083, 0.123083, 0.059983, 0.107429, 0.107429, 0.400937, 0.400937, 0.400937, 0.095765, 0.095765, 0.139842]"
C[NH+](C)C1CCC(NC(=O)C(c2ccccc2)C2CC2)C1,"[-0.259057, 0.08375, -0.259057, 0.114759, -0.179942, -0.178072, 0.19743, -0.446953, 0.569093, -0.672202, -0.165046, 0.092686, -0.156056, -0.097458, -0.114795, -0.097458, -0.156056, -0.012819, -0.240432, -0.240432, -0.256877, 0.14328, 0.14328, 0.14328, 0.327707, 0.14328, 0.14328, 0.14328, 0.089906, 0.096544, 0.096544, 0.088636, 0.088636, 0.059368, 0.351072, 0.108914, 0.108991, 0.105081, 0.10605, 0.105081, 0.108991, 0.08513, 0.114467, 0.114467, 0.114467, 0.114467, 0.115399, 0.115399]"
NC(=O)C(NC(=O)c1ccccc1)c1nnc(-c2ccccc2)o1,"[-0.681095, 0.623837, -0.681842, -0.055415, -0.408233, 0.564291, -0.649647, -0.060403, -0.104316, -0.093736, -0.081995, -0.093736, -0.104316, 0.361566, -0.337085, -0.347576, 0.359291, -0.016743, -0.10334, -0.091323, -0.076526, -0.091323, -0.10334, -0.203534, 0.396954, 0.396954, 0.163099, 0.33952, 0.12118, 0.114346, 0.11589, 0.114346, 0.12118, 0.119659, 0.118931, 0.11589, 0.118931, 0.119659]"
COC(=O)c1sccc1NC(=O)CC1[NH2+]CCNC1=O,"[-0.12679, -0.251639, 0.605506, -0.581345, -0.292412, 0.118412, -0.130077, -0.215538, 0.263081, -0.395569, 0.626587, -0.644681, -0.342179, 0.048581, -0.199539, -0.039524, -0.001039, -0.396546, 0.53266, -0.665736, 0.112486, 0.112486, 0.112486, 0.183133, 0.170025, 0.327102, 0.17881, 0.17881, 0.129705, 0.372771, 0.372771, 0.129016, 0.129016, 0.098261, 0.098261, 0.382645]"
O(C1(OCC)C2c3[n+](cccc3)C(c3c2cccc3)C1C)CC,"[-0.382381, 0.392734, -0.335006, 0.124371, -0.369302, -0.219209, 0.208025, 0.037837, 0.06357, -0.131333, 0.010041, -0.159141, 0.037912, -0.003413, 0.058379, -0.133416, -0.09154, -0.097465, -0.128556, -0.085607, -0.340244, 0.124465, -0.364854, 0.05294, 0.061984, 0.110485, 0.117952, 0.116363, 0.151125, 0.171027, 0.159415, 0.149851, 0.170094, 0.136748, 0.122583, 0.111839, 0.111607, 0.125211, 0.095025, 0.119184, 0.11144, 0.122055, 0.052321, 0.062339, 0.120356, 0.116113, 0.116075]"
O=C1Nc2c(nccc2)N(C2CCCC2)c2ncccc21,"[-0.680025, 0.582535, -0.394975, 0.113606, 0.249298, -0.407045, 0.091475, -0.145312, -0.115488, -0.290348, 0.14602, -0.169701, -0.110433, -0.110433, -0.169701, 0.332271, -0.417802, 0.130016, -0.161141, -0.019035, -0.176929, 0.388741, 0.093741, 0.127331, 0.146033, 0.027395, 0.078097, 0.078097, 0.065883, 0.065883, 0.065883, 0.065883, 0.078097, 0.078097, 0.099878, 0.134929, 0.129174]"
O=C1Nc2ccccc2C12CC[NH2+]C2Cc1ccccc1,"[-0.620886, 0.539546, -0.39907, 0.191785, -0.203343, -0.077864, -0.123468, -0.10206, -0.049462, -0.046251, -0.181008, 0.001602, -0.227697, 0.126795, -0.231292, 0.11221, -0.157193, -0.088578, -0.11311, -0.088578, -0.157193, 0.387251, 0.131933, 0.104524, 0.105772, 0.113216, 0.11125, 0.11125, 0.112251, 0.112251, 0.368479, 0.368479, 0.103179, 0.115805, 0.115805, 0.11178, 0.103327, 0.10346, 0.103327, 0.11178]"
O=C(Nc1ccc(O)cc1)c1n2c(c(C#N)c1N)CCC2,"[-0.652163, 0.521455, -0.422162, 0.201833, -0.167113, -0.234292, 0.319189, -0.588267, -0.234292, -0.167113, -0.213952, 0.005947, 0.176217, -0.252816, 0.386975, -0.612414, 0.261328, -0.61497, -0.185667, -0.125293, -0.03074, 0.307275, 0.128205, 0.136507, 0.475124, 0.136507, 0.128205, 0.35505, 0.35505, 0.112278, 0.112278, 0.092078, 0.092078, 0.098837, 0.098837]"
s1c(/C(C#N)=C(\O)C[NH+]2CCCC2)nc(-c2ccccc2)c1,"[0.097755, 0.177861, -0.235613, 0.345079, -0.523556, 0.389595, -0.408214, -0.170127, 0.023948, -0.049696, -0.134626, -0.137311, -0.039667, -0.378249, 0.191711, 0.038199, -0.132321, -0.09906, -0.095345, -0.091916, -0.136602, -0.27243, 0.374311, 0.185158, 0.164269, 0.336164, 0.124692, 0.106277, 0.084136, 0.092068, 0.093437, 0.083852, 0.124216, 0.118555, 0.115326, 0.11255, 0.105564, 0.107801, 0.1163, 0.195912]"
Clc1c2c(cc(Cl)c1)C=C(C([O-])=O)[C@@H](C(F)(F)F)O2,"[-0.093613, 0.061844, 0.164193, 0.015104, -0.184516, 0.14809, -0.136523, -0.204742, -0.07961, -0.11993, 0.690435, -0.823296, -0.79783, 0.003477, 0.719479, -0.235378, -0.25004, -0.242257, -0.227862, 0.152108, 0.163707, 0.139731, 0.137425]"
COc1cccc(NCC2C(=O)OC(C)(C)OC2=O)c1,"[-0.125786, -0.259569, 0.283043, -0.300442, -0.050191, -0.275173, 0.267088, -0.426165, 0.043091, -0.302291, 0.662315, -0.577605, -0.360613, 0.578214, -0.48106, -0.48106, -0.360613, 0.662315, -0.577605, -0.362656, 0.105014, 0.105014, 0.105014, 0.122935, 0.107591, 0.118468, 0.324548, 0.075477, 0.075477, 0.221591, 0.156446, 0.156446, 0.156446, 0.156446, 0.156446, 0.156446, 0.144959]"
FC(F)(F)[C@]1(C(=O)NCCOC)OCCC[C@@H](CCCO)C1,"[-0.239188, 0.714524, -0.239663, -0.24296, 0.002586, 0.506804, -0.656063, -0.371439, 0.001178, 0.034882, -0.308578, -0.13361, -0.318435, 0.077701, -0.163284, -0.164606, 0.03823, -0.154648, -0.162922, 0.134725, -0.662512, -0.230398, 0.346818, 0.08169, 0.092845, 0.066411, 0.062961, 0.089144, 0.105341, 0.090146, 0.076197, 0.070908, 0.083719, 0.089924, 0.079761, 0.080916, 0.055423, 0.074501, 0.079564, 0.074388, 0.079078, 0.0448, 0.048429, 0.439489, 0.111738, 0.113483]"
Nc1c(I)cncc1I,"[-0.609588, 0.302529, -0.119452, -0.058282, 0.08356, -0.435823, 0.08356, -0.119452, -0.058282, 0.359025, 0.359025, 0.106589, 0.106589]"
S=[P@@]([O-])(Oc1c(OC)cc(CC=C)cc1)OCC,"[-0.814786, 1.202727, -0.877949, -0.412042, 0.17276, 0.152492, -0.231485, -0.117863, -0.267577, 0.10944, -0.170209, -0.016444, -0.36914, -0.172433, -0.191527, -0.437051, 0.150912, -0.359815, 0.09384, 0.09384, 0.09384, 0.136233, 0.096148, 0.096148, 0.089849, 0.135592, 0.135592, 0.113711, 0.132691, 0.051004, 0.051004, 0.110167, 0.110167, 0.110167]"
CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nncn1C(C)C,"[-0.392687, 0.175611, -0.184413, -0.111336, -0.184413, 0.175611, -0.392687, -0.201164, 0.57492, -0.667421, -0.461154, 1.156606, -0.623977, -0.623977, 0.050595, -0.268919, -0.330001, 0.118536, -0.01065, 0.210775, -0.397261, -0.397261, 0.119202, 0.119202, 0.119202, 0.062096, 0.085524, 0.085524, 0.072623, 0.072623, 0.085524, 0.085524, 0.062096, 0.119202, 0.119202, 0.119202, 0.216589, 0.216589, 0.178392, 0.072578, 0.128962, 0.128962, 0.128962, 0.128962, 0.128962, 0.128962]"
[NH+](=C(N)N)C[C@@]1(Nc2ccccc2)CC[N@H+](C)CC1,"[-0.431928, 0.678793, -0.688551, -0.719043, -0.067579, 0.250441, -0.451902, 0.264473, -0.249553, -0.082096, -0.173506, -0.083512, -0.236633, -0.253823, -0.019298, 0.029012, -0.244025, -0.028763, -0.243084, 0.349733, 0.41294, 0.384444, 0.40579, 0.411921, 0.090437, 0.097393, 0.319337, 0.128346, 0.103731, 0.101309, 0.101815, 0.128669, 0.130624, 0.121397, 0.111819, 0.103152, 0.339757, 0.140499, 0.146581, 0.139545, 0.115797, 0.118071, 0.122136, 0.12533]"
Cc1ccc2c(n1)NC(=O)C21C=CCN(C(=O)OC(C)(C)C)C1,"[-0.407016, 0.338106, -0.240029, -0.04858, -0.097063, 0.367301, -0.530942, -0.433313, 0.54732, -0.564869, -0.001859, -0.166052, -0.107954, -0.018094, -0.244342, 0.697006, -0.658271, -0.353577, 0.454328, -0.429681, -0.429681, -0.429681, -0.045643, 0.129826, 0.129826, 0.129826, 0.131788, 0.127089, 0.395428, 0.120326, 0.11953, 0.098751, 0.098751, 0.124605, 0.124605, 0.124605, 0.124605, 0.124605, 0.124605, 0.124605, 0.124605, 0.124605, 0.1, 0.1]"
COc1cc(C(=O)c2c(O)[nH]c(=O)[nH]c2=O)on1,"[-0.136332, -0.205314, 0.382218, -0.309567, 0.116449, 0.470405, -0.482991, -0.459843, 0.556203, -0.47682, -0.478303, 0.750262, -0.681369, -0.48943, 0.609088, -0.655759, -0.042605, -0.365873, 0.121245, 0.121245, 0.121245, 0.213779, 0.495481, 0.418913, 0.407671]"
CCN(C1=Nc2cc(N)ccc2OC1)c1ccccc1,"[-0.352521, 0.044997, -0.185679, 0.346591, -0.556694, 0.145502, -0.309837, 0.285233, -0.726333, -0.241862, -0.193466, 0.126234, -0.26535, -0.035618, 0.161583, -0.166071, -0.08073, -0.100155, -0.08073, -0.166071, 0.11389, 0.11389, 0.11389, 0.067799, 0.067799, 0.133983, 0.345529, 0.345529, 0.123431, 0.13239, 0.100335, 0.100335, 0.128968, 0.111451, 0.111336, 0.111451, 0.128968]"
COc1cc2c(cc1OC)C(=O)C(Sc1nncn1C)C2,"[-0.127879, -0.210741, 0.203784, -0.280418, 0.132745, -0.107805, -0.208306, 0.147831, -0.230025, -0.125574, 0.4531, -0.580756, -0.105873, -0.073211, 0.194035, -0.387102, -0.348312, 0.103923, 0.055474, -0.238747, -0.203148, 0.111921, 0.111921, 0.111921, 0.1537, 0.134994, 0.111921, 0.111921, 0.111921, 0.160878, 0.175645, 0.138604, 0.138604, 0.138604, 0.112227, 0.112227]"
CCOC(=O)c1cccc2nc(N)n(C(C)(C)CO)c12,"[-0.364067, 0.122734, -0.298217, 0.61112, -0.593068, -0.141953, -0.138434, -0.108539, -0.164695, 0.16893, -0.68201, 0.539139, -0.703232, -0.201234, 0.298507, -0.419169, -0.419169, 0.038696, -0.596207, 0.086938, 0.120001, 0.120001, 0.120001, 0.074441, 0.074441, 0.11899, 0.114287, 0.126405, 0.382559, 0.382559, 0.127345, 0.127345, 0.127345, 0.127345, 0.127345, 0.127345, 0.072323, 0.072323, 0.421527]"
Cc1ccc(S(=O)(=O)N(C)CC(N)=O)c2c1NCCC2,"[-0.370303, 0.089215, -0.147053, -0.120254, -0.173065, 1.161754, -0.649447, -0.649447, -0.249057, -0.21764, -0.164889, 0.653684, -0.705417, -0.696061, 0.035916, 0.123011, -0.421984, 0.025847, -0.148288, -0.161497, 0.12617, 0.12617, 0.12617, 0.124891, 0.112396, 0.113627, 0.113627, 0.113627, 0.127333, 0.127333, 0.39082, 0.39082, 0.303926, 0.065327, 0.065327, 0.085773, 0.085773, 0.092932, 0.092932]"
O=c1n(COCCO)cc([C@H](N=[N+]=[N-])C)c(=O)[nH]1,"[-0.674415, 0.677379, -0.16263, 0.152805, -0.314378, 0.030728, 0.085276, -0.637654, 0.065806, -0.212989, 0.200693, -0.344898, 0.406916, -0.280003, -0.391251, 0.581134, -0.624473, -0.468787, 0.089301, 0.083673, 0.069999, 0.081544, 0.062187, 0.0578, 0.443424, 0.166393, 0.08692, 0.116795, 0.128119, 0.122694, 0.401894]"
Clc1ncc(CN2C(=N[N+]([O-])=O)N(CCC)CC2)cc1,"[-0.140461, 0.305598, -0.427951, 0.087261, 0.0223, -0.065803, -0.124547, 0.44912, -0.55526, 0.77007, -0.585185, -0.540028, -0.124909, -0.014182, -0.094586, -0.331347, -0.033552, -0.044756, -0.06393, -0.185449, 0.115594, 0.103114, 0.119468, 0.086438, 0.086562, 0.081721, 0.079769, 0.106071, 0.09415, 0.103561, 0.105264, 0.105763, 0.106099, 0.102356, 0.144168, 0.157497]"
O=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccccc1,"[-0.444644, 0.414505, 0.019717, -0.314796, 0.118174, -0.109542, -0.168149, 0.184928, -0.118086, -0.260834, 0.211213, -0.33664, 0.515957, -0.631754, 0.100215, -0.572837, 0.035348, -0.144478, -0.096362, -0.105775, -0.09733, -0.140208, 0.139198, 0.144001, 0.177944, 0.40027, 0.102225, 0.435536, 0.110867, 0.107878, 0.104714, 0.107878, 0.110867]"
COCCn1c(=O)c(C#N)c(C)c2c(N)nn(CCO)c12,"[-0.13273, -0.267716, 0.034322, -0.062872, -0.123408, 0.502682, -0.639924, -0.243079, 0.35901, -0.559253, 0.253333, -0.389437, -0.262971, 0.409419, -0.66574, -0.525314, 0.102254, -0.108922, 0.103704, -0.617864, 0.206657, 0.092914, 0.092914, 0.092914, 0.08037, 0.08037, 0.107928, 0.107928, 0.151702, 0.151702, 0.151702, 0.369727, 0.369727, 0.10102, 0.10102, 0.067511, 0.067511, 0.440888]"
COCC[NH2+]C(NC(C)=O)(C(F)(F)F)C(F)(F)F,"[-0.136356, -0.283958, 0.040319, -0.043121, -0.252427, 0.047681, -0.484046, 0.683937, -0.501605, -0.595144, 0.68508, -0.206392, -0.206392, -0.206392, 0.68508, -0.206392, -0.206392, -0.206392, 0.096569, 0.096569, 0.096569, 0.081579, 0.081579, 0.140101, 0.140101, 0.380124, 0.380124, 0.375894, 0.174567, 0.174567, 0.174567]"
O=C(Nc1nc(-c2ccccc2)ns1)N1CCCC(F)(F)C1,"[-0.605659, 0.630868, -0.42436, 0.368498, -0.521907, 0.38468, 0.000776, -0.108669, -0.094419, -0.088176, -0.094419, -0.108669, -0.522527, 0.141584, -0.188224, -0.04833, -0.131172, -0.294664, 0.540756, -0.246142, -0.246142, -0.191567, 0.380137, 0.104182, 0.111987, 0.11081, 0.111987, 0.104182, 0.110248, 0.110248, 0.095325, 0.095325, 0.124518, 0.124518, 0.13221, 0.13221]"
CCOC(=O)C1(C)Oc2ccccc2N(Cc2ccccc2F)C1=O,"[-0.375505, 0.12313, -0.259014, 0.571871, -0.569797, 0.106562, -0.419436, -0.272104, 0.180064, -0.193871, -0.094806, -0.103665, -0.161954, 0.05659, -0.116341, -0.050175, -0.050056, -0.11479, -0.117815, -0.066621, -0.231325, 0.247808, -0.157185, 0.455335, -0.578335, 0.119128, 0.129617, 0.122159, 0.074943, 0.085201, 0.155058, 0.147827, 0.140207, 0.145614, 0.11494, 0.11621, 0.123209, 0.113008, 0.118964, 0.104894, 0.115768, 0.115465, 0.149221]"
O1C=C2C3=C(C(C)(C)C(O)C3(C)C1)C(O)CC2C,"[-0.257861, 0.01766, -0.093812, -0.044963, -0.076675, 0.146433, -0.384321, -0.375315, 0.155863, -0.608824, 0.056224, -0.376375, 0.023244, 0.253851, -0.614751, -0.238943, 0.074771, -0.362146, 0.09831, 0.109193, 0.120348, 0.110315, 0.104027, 0.10185, 0.100271, 0.056611, 0.410766, 0.116756, 0.11674, 0.112422, 0.082197, 0.067655, 0.026242, 0.421232, 0.084392, 0.09121, 0.057409, 0.108017, 0.105697, 0.104279]"
Cc1cc(=O)n2nc(NC(c3ccccc3)C3CCCO3)sc2n1,"[-0.413271, 0.39054, -0.405108, 0.534131, -0.675365, 0.028443, -0.420595, 0.323403, -0.350243, 0.040471, 0.05713, -0.141626, -0.090829, -0.099096, -0.090829, -0.141626, 0.162192, -0.188589, -0.147913, 0.079447, -0.368365, 0.042554, 0.281181, -0.506583, 0.142034, 0.142034, 0.142034, 0.171438, 0.352517, 0.085911, 0.122692, 0.108983, 0.10622, 0.108983, 0.122692, 0.038972, 0.09562, 0.09562, 0.081347, 0.081347, 0.051053, 0.051053]"
C=C1[C@H](OC(C)=O)CC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@H]12,"[-0.376993, 0.070573, 0.16037, -0.306393, 0.728098, -0.512925, -0.646935, -0.187677, -0.178262, 0.172376, -0.386122, -0.195652, 0.166564, -0.318569, 0.569776, -0.598024, -0.056524, -0.330169, 0.038348, -0.176166, -0.057557, 0.140312, 0.140312, 0.068233, 0.168443, 0.168443, 0.168443, 0.096351, 0.096351, 0.090999, 0.090999, 0.116728, 0.116728, 0.116728, 0.151168, 0.129758, 0.129758, 0.129758, 0.112347, 0.112347, 0.07766]"
COC(=O)n1ccc(C(=O)Nc2ccc(OC)cc2)n1,"[-0.125965, -0.244116, 0.686646, -0.588334, 0.031833, -0.017425, -0.223365, 0.076317, 0.533239, -0.626227, -0.388661, 0.216005, -0.168912, -0.216888, 0.253288, -0.253498, -0.127254, -0.216888, -0.168912, -0.361821, 0.123451, 0.123451, 0.123451, 0.1722, 0.184335, 0.354003, 0.134079, 0.132645, 0.105532, 0.105532, 0.105532, 0.132645, 0.134079]"
[NH3+]CC1Oc2c(cc(Cl)cc2C(F)(F)F)NC1=O,"[-0.438921, -0.004416, 0.044977, -0.23013, 0.166234, 0.156289, -0.225133, 0.154349, -0.130351, -0.161309, -0.208338, 0.776401, -0.250088, -0.250088, -0.250088, -0.370826, 0.53244, -0.594035, 0.394327, 0.394327, 0.394327, 0.123878, 0.123878, 0.134665, 0.177715, 0.150276, 0.389638]"
CC1(C)OC(=O)C(C)(CCc2ccccn2)C(=O)O1,"[-0.474983, 0.575552, -0.474983, -0.361075, 0.625024, -0.557635, -0.082883, -0.364954, -0.140608, -0.20515, 0.28484, -0.194088, -0.028105, -0.159117, 0.104645, -0.467751, 0.625024, -0.557635, -0.361075, 0.154062, 0.154062, 0.154062, 0.154062, 0.154062, 0.154062, 0.142785, 0.142785, 0.142785, 0.100876, 0.100876, 0.095937, 0.095937, 0.132374, 0.120086, 0.126831, 0.089312]"
c1cc(CSc2nnc(N3CCOCC3)s2)on1,"[0.06025, -0.27964, 0.266797, -0.222801, -0.029498, 0.095957, -0.277255, -0.383464, 0.250014, -0.11164, -0.072373, 0.035881, -0.341684, 0.035881, -0.072373, 0.01708, -0.078392, -0.305133, 0.164837, 0.186704, 0.156002, 0.156002, 0.106096, 0.106096, 0.081116, 0.081116, 0.081116, 0.081116, 0.106096, 0.106096]"
CS(=O)(=O)c1ccc(C=Cc2ncon2)cc1,"[-0.559577, 1.210427, -0.692583, -0.692583, -0.126478, -0.077172, -0.121912, 0.119379, -0.071787, -0.180537, 0.361852, -0.49646, 0.24897, -0.051136, -0.320365, -0.121912, -0.077172, 0.212719, 0.212719, 0.212719, 0.133376, 0.134591, 0.130327, 0.150274, 0.194356, 0.134591, 0.133376]"
Cc1cc(C)n(CC(=O)Nc2c(F)cc(Cl)cc2Cl)n1,"[-0.388013, 0.273669, -0.384821, 0.202188, -0.394352, 0.137119, -0.209897, 0.588666, -0.648386, -0.419914, 0.034962, 0.264555, -0.129975, -0.292396, 0.204164, -0.10801, -0.241251, 0.108512, -0.069333, -0.518744, 0.130896, 0.130896, 0.130896, 0.165302, 0.135204, 0.135204, 0.135204, 0.147505, 0.147505, 0.379586, 0.184096, 0.168963]"
Cc1ccccc1-c1nc2sc(CC(=O)[O-])c(C)n2n1,"[-0.369711, 0.144611, -0.168184, -0.088631, -0.114555, -0.108059, -0.048758, 0.30455, -0.546943, 0.212026, 0.042549, -0.042596, -0.298218, 0.749778, -0.812655, -0.847892, 0.146236, -0.375676, 0.089759, -0.341161, 0.115588, 0.115588, 0.115588, 0.111886, 0.106432, 0.112548, 0.096907, 0.137694, 0.137694, 0.141202, 0.141202, 0.141202]"
CCOC(=O)C1=C(C)N=C(C(=O)N2[C@H]3CC[C@@H]2CC(=O)NC3)[C@@H]1C,"[-0.37296, 0.126219, -0.292859, 0.622599, -0.617048, -0.227303, 0.315142, -0.406855, -0.421785, 0.163726, 0.473191, -0.637887, -0.206627, 0.095411, -0.174705, -0.181164, 0.167415, -0.326779, 0.612451, -0.746943, -0.396638, -0.037595, -0.000719, -0.342703, 0.119664, 0.119664, 0.119664, 0.071723, 0.071723, 0.14195, 0.14195, 0.14195, 0.082958, 0.097094, 0.097094, 0.098246, 0.098246, 0.077932, 0.140413, 0.140413, 0.366992, 0.092042, 0.092042, 0.132173, 0.123495, 0.123495, 0.123495]"
CC(C)(C#N)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,"[-0.390039, 0.192981, -0.390039, 0.316835, -0.535917, -0.070248, 0.136422, -0.068211, -0.233648, 0.193505, -0.029266, -0.129883, -0.106019, 0.59098, -0.603983, -0.453822, 0.642356, -0.6061, -0.233648, 0.136422, -0.068211, 0.133922, 0.133922, 0.133922, 0.133922, 0.133922, 0.133922, 0.160256, 0.170452, 0.415036, 0.160256]"
OC(Cc1ccccc1)c1ncnn1CCc1ccccc1,"[-0.601641, 0.195773, -0.249947, 0.114748, -0.159493, -0.096364, -0.114027, -0.096364, -0.159493, 0.214383, -0.52677, 0.168205, -0.413857, 0.128567, -0.057182, -0.193879, 0.106658, -0.156159, -0.095728, -0.114027, -0.095728, -0.156159, 0.428855, 0.084247, 0.111622, 0.111622, 0.107482, 0.106654, 0.10632, 0.106654, 0.107482, 0.142471, 0.108495, 0.108495, 0.095839, 0.095839, 0.108388, 0.106654, 0.10632, 0.106654, 0.108388]"
S1C(c2c(C)n(C)nc2)c2c(=O)[nH]n(C(C)C)c2NC(=O)C1,"[-0.116506, 0.051955, -0.120554, 0.13873, -0.388552, 0.18227, -0.249954, -0.444596, -0.051812, -0.263515, 0.518157, -0.696255, -0.331927, -0.072684, 0.191079, -0.38876, -0.388573, 0.268299, -0.422421, 0.631295, -0.647007, -0.311311, 0.090792, 0.137417, 0.14378, 0.135939, 0.13776, 0.124611, 0.123729, 0.132897, 0.359461, 0.081026, 0.114639, 0.11308, 0.127454, 0.118257, 0.127448, 0.124675, 0.383365, 0.157103, 0.179212]"
N#CC1(C#N)C=CC(S(=O)(=O)c2ccccc2)C1,"[-0.442773, 0.302324, 0.119309, 0.302324, -0.442773, -0.152898, -0.073914, -0.140263, 1.089058, -0.647728, -0.647728, -0.127409, -0.079029, -0.085738, -0.057031, -0.085738, -0.079029, -0.18071, 0.175488, 0.148846, 0.173562, 0.132421, 0.126884, 0.122329, 0.126884, 0.132421, 0.145455, 0.145455]"
[NH3+]CCc1cnc(Cc2ccccc2Br)o1,"[-0.44752, 0.069689, -0.231433, 0.201099, -0.106809, -0.523325, 0.42982, -0.273272, 0.075491, -0.137901, -0.095792, -0.081983, -0.140567, 0.054036, -0.122415, -0.221522, 0.400051, 0.400051, 0.400051, 0.09019, 0.09019, 0.126512, 0.126512, 0.154964, 0.136995, 0.136995, 0.12712, 0.114718, 0.119934, 0.128119]"
C[NH2+]CC(Cc1cscn1)Cc1ccccc1OC,"[-0.199192, -0.133318, -0.042615, 0.017753, -0.218322, 0.232729, -0.279859, 0.093919, 0.016185, -0.419067, -0.205527, -0.001903, -0.136471, -0.140759, -0.080198, -0.242242, 0.20338, -0.219769, -0.133365, 0.133689, 0.133689, 0.133689, 0.351848, 0.351848, 0.097723, 0.097723, 0.072779, 0.105233, 0.105233, 0.184753, 0.161693, 0.097236, 0.097236, 0.116746, 0.102988, 0.106049, 0.122516, 0.105322, 0.105322, 0.105322]"
CCCCCc1cnc(Br)c(C(N)=O)c1,"[-0.32911, -0.076717, -0.124962, -0.12462, -0.174879, 0.081031, 0.070557, -0.398572, 0.232024, -0.128827, -0.117141, 0.642039, -0.671798, -0.709378, -0.098711, 0.09668, 0.096708, 0.094825, 0.063287, 0.063172, 0.06914, 0.070287, 0.073472, 0.071741, 0.092929, 0.090965, 0.111676, 0.397406, 0.391087, 0.145689]"
COc1ccccc1C1CN(c2ccncc2)C2C3CC[NH+](CC3)C12,"[-0.136156, -0.205948, 0.214191, -0.238523, -0.075645, -0.135712, -0.131236, -0.038083, -0.062081, -0.052421, -0.19175, 0.244254, -0.249557, 0.116724, -0.496817, 0.127118, -0.255444, 0.03279, -0.02593, -0.182639, -0.039985, 0.001697, -0.044058, -0.184095, 0.019727, 0.112882, 0.103025, 0.103355, 0.12455, 0.108178, 0.106101, 0.113224, 0.092185, 0.090294, 0.087609, 0.137932, 0.094747, 0.091187, 0.132963, 0.070134, 0.08778, 0.10677, 0.100245, 0.113782, 0.122046, 0.337974, 0.116309, 0.120992, 0.109404, 0.098483, 0.107427]"
[NH2+]=CNc1nc(-c2ncccc2)nc2c1cccc2,"[-0.512252, 0.38946, -0.343772, 0.400104, -0.497311, 0.366482, 0.15997, -0.419204, 0.109921, -0.128075, -0.024183, -0.142391, -0.458317, 0.252621, -0.096713, -0.110232, -0.08167, -0.051932, -0.164216, 0.414603, 0.415679, 0.154201, 0.386254, 0.095672, 0.12714, 0.122142, 0.120374, 0.135922, 0.123541, 0.12475, 0.131429]"
O=C1CC(c2ccccc2F)NC(NC(=O)c2ccccc2F)=N1,"[-0.692512, 0.659803, -0.341498, 0.18781, -0.086577, -0.111241, -0.119333, -0.064353, -0.231656, 0.254177, -0.159726, -0.423202, 0.625764, -0.449823, 0.616988, -0.604379, -0.188557, -0.077516, -0.1152, -0.045305, -0.225868, 0.29433, -0.153255, -0.688073, 0.146212, 0.146212, 0.071938, 0.120725, 0.114012, 0.116851, 0.148941, 0.371452, 0.373651, 0.133026, 0.118726, 0.122949, 0.154508]"
O=c1n2c(nc3c1CCCC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]21,"[-0.624194, 0.520549, -0.233271, 0.545281, -0.601646, 0.29422, -0.190401, -0.127939, -0.125185, -0.113635, -0.195775, -0.319581, 0.316489, -0.342737, 0.098273, 0.063027, -0.63858, 0.165688, -0.618356, -0.020705, 0.081967, 0.081967, 0.076705, 0.076705, 0.075738, 0.075738, 0.106115, 0.106115, 0.103975, 0.093424, 0.072386, 0.072386, 0.454964, 0.077523, 0.450906, 0.141864]"
CC[NH+](C)C1(CNC(=O)C([NH3+])c2c(C)n[nH]c2C)CCCC1,"[-0.358906, -0.004307, -0.024804, -0.254276, 0.197056, -0.056267, -0.38592, 0.512867, -0.600714, 0.078034, -0.437869, -0.243178, 0.222394, -0.394864, -0.453255, -0.135547, 0.230628, -0.402751, -0.224246, -0.11669, -0.11669, -0.224246, 0.125522, 0.125522, 0.125522, 0.118814, 0.118814, 0.312177, 0.151002, 0.151002, 0.151002, 0.10573, 0.10573, 0.343575, 0.143617, 0.391796, 0.391796, 0.391796, 0.135897, 0.135897, 0.135897, 0.364402, 0.143271, 0.143271, 0.143271, 0.110094, 0.110094, 0.074462, 0.074462, 0.074462, 0.074462, 0.110094, 0.110094]"
S(=O)(=O)(c1ccc(C(P([O-])([O-])=O)O)cc1)C,"[1.139433, -0.622339, -0.619969, -0.154155, -0.101568, -0.09834, 0.165691, -0.03936, 1.253027, -0.929843, -0.916953, -0.912692, -0.586187, -0.135723, -0.121933, -0.507018, 0.081969, 0.132459, 0.002546, 0.349641, 0.092807, 0.081133, 0.13729, 0.154416, 0.155667]"
CC(C)CC(=O)OC(C)(C)C1CCC(C)(O)CC1,"[-0.366639, 0.149988, -0.366639, -0.33924, 0.673975, -0.608337, -0.348441, 0.374699, -0.431289, -0.431289, -0.062352, -0.141977, -0.214307, 0.400462, -0.42977, -0.7054, -0.214307, -0.141977, 0.104811, 0.104811, 0.104811, 0.039215, 0.104811, 0.104811, 0.104811, 0.130106, 0.130106, 0.126452, 0.126452, 0.126452, 0.126452, 0.126452, 0.126452, 0.068408, 0.076497, 0.076497, 0.085167, 0.085167, 0.119868, 0.119868, 0.119868, 0.441163, 0.085167, 0.085167, 0.076497, 0.076497]"
CC(C)(C(N)=O)[NH+]1CCN(C(=O)NCC2CCCO2)CC1,"[-0.429928, 0.189729, -0.429928, 0.57681, -0.667375, -0.665093, -0.056644, -0.062585, -0.039064, -0.252654, 0.640601, -0.72018, -0.448157, -0.039928, 0.177742, -0.1901, -0.15144, 0.07381, -0.364728, -0.039064, -0.062585, 0.148985, 0.148985, 0.148985, 0.148985, 0.148985, 0.148985, 0.397917, 0.397917, 0.328194, 0.133649, 0.133649, 0.09788, 0.09788, 0.334114, 0.08668, 0.08668, 0.050348, 0.09188, 0.09188, 0.082888, 0.082888, 0.054674, 0.054674, 0.09788, 0.09788, 0.133649, 0.133649]"
NS(=O)(=O)c1nc(I)ccc1OC1CC1,"[-0.803634, 1.284944, -0.672019, -0.672019, -0.052782, -0.326992, 0.192381, -0.106646, -0.098182, -0.145724, 0.243655, -0.235332, 0.15257, -0.264107, -0.264107, 0.409961, 0.409961, 0.161167, 0.164843, 0.096059, 0.131501, 0.131501, 0.131501, 0.131501]"
s1c2c(cc(C)cc2)cc1COC1=C[C@@](O)(C([O-])=O)C[C@@H](O)[C@@H]1O,"[-0.017763, 0.000332, 0.066357, -0.205297, 0.150283, -0.37533, -0.162475, -0.135722, -0.224398, 0.015422, 0.039997, -0.24508, 0.198149, -0.380709, 0.264782, -0.64006, 0.645774, -0.79226, -0.783852, -0.279583, 0.230392, -0.655582, 0.129053, -0.620101, 0.121629, 0.118026, 0.117264, 0.118195, 0.115965, 0.123644, 0.151304, 0.093846, 0.101797, 0.140964, 0.395673, 0.112526, 0.100117, 0.045717, 0.443169, 0.069979, 0.407854]"
COc1c(C)oc2c3c(cc(OC)c2c1=O)OC(C)C3,"[-0.130899, -0.245515, -0.044774, 0.26596, -0.416519, -0.165488, 0.230971, -0.155266, 0.293207, -0.382062, 0.308826, -0.195265, -0.134456, -0.278403, 0.387753, -0.608616, -0.295995, 0.266889, -0.406649, -0.199474, 0.102025, 0.102025, 0.102025, 0.150674, 0.150674, 0.150674, 0.161997, 0.111611, 0.111611, 0.111611, 0.056284, 0.125665, 0.125665, 0.125665, 0.108786, 0.108786]"
Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC(C)C3,"[-0.389166, 0.148492, -0.280952, -0.280952, 0.148492, -0.389166, -0.022241, -0.037944, 0.186093, -0.441183, 0.177298, 0.031743, -9.3e-05, 0.044041, -0.197994, 0.491416, -0.577743, -0.150111, -0.159329, 0.090777, -0.367206, -0.188705, 0.133911, 0.133911, 0.133911, 0.144929, 0.144929, 0.133911, 0.133911, 0.133911, 0.166069, 0.088999, 0.088999, 0.079989, 0.079989, 0.052064, 0.105542, 0.105542, 0.105542, 0.099183, 0.099183]"
P([O-])([O-])(=O)CCc1c(CC([NH3+])C([O-])=O)cccc1C,"[1.344434, -1.027992, -1.027992, -0.97874, -0.409033, -0.11259, -0.00708, 0.054071, -0.199266, 0.048378, -0.428528, 0.634899, -0.742742, -0.748784, -0.17379, -0.116361, -0.186306, 0.107113, -0.369551, 0.09397, 0.09397, 0.073051, 0.073051, 0.101253, 0.101253, 0.088704, 0.348381, 0.348381, 0.348381, 0.10744, 0.104693, 0.107067, 0.116756, 0.116756, 0.116756]"
COCCC([NH3+])C[NH2+]C(C)c1sc(C)nc1C,"[-0.13054, -0.312107, 0.062249, -0.225749, 0.171818, -0.473058, -0.096639, -0.22513, 0.183647, -0.396772, -0.169983, 0.022793, 0.285229, -0.401551, -0.495429, 0.257952, -0.404229, 0.092936, 0.092936, 0.092936, 0.065672, 0.065672, 0.110859, 0.110859, 0.113489, 0.400078, 0.400078, 0.400078, 0.147604, 0.147604, 0.341504, 0.341504, 0.126133, 0.14108, 0.14108, 0.14108, 0.149609, 0.149609, 0.149609, 0.141829, 0.141829, 0.141829]"
C1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2)C1,"[0.264296, -0.471858, 0.556309, -0.435509, 0.57765, -0.616911, 0.151089, -0.165961, -0.112473, -0.105794, -0.195987, 0.172453, -0.254776, -0.574599, 0.161777, 0.0471, -0.153823, -0.09521, -0.108742, -0.09521, -0.153823, -0.255198, 0.102899, 0.396365, 0.129196, 0.109928, 0.112074, 0.141954, 0.065995, 0.110334, 0.10769, 0.106639, 0.10769, 0.110334, 0.132051, 0.132051]"
CCOC(=O)C(n1nnc2ccccc12)[NH+]1CCOCC1,"[-0.359834, 0.121417, -0.250621, 0.552598, -0.518406, 0.014355, 0.00608, -0.094037, -0.274055, 0.109342, -0.127081, -0.101497, -0.065089, -0.16608, 0.090209, -0.035012, -0.096815, 0.037564, -0.330264, 0.037564, -0.096815, 0.121116, 0.121116, 0.121116, 0.083719, 0.083719, 0.186291, 0.139543, 0.121315, 0.122239, 0.156896, 0.327121, 0.145246, 0.145246, 0.095325, 0.095325, 0.095325, 0.095325, 0.145246, 0.145246]"
O=C(OC)[C@@]12c3[nH]c4c(cccc4)c3CC[N@H+]3[C@@H]1[C@@H](CC)C[C@H](C3)C2,"[-0.574675, 0.572737, -0.218247, -0.135776, -0.052292, 0.092772, -0.33054, 0.176179, -0.045274, -0.141111, -0.142501, -0.116489, -0.199528, -0.089972, -0.16119, -0.033486, -0.031442, 0.051998, -0.03023, -0.107022, -0.319871, -0.198728, 0.015638, -0.075636, -0.213076, 0.122169, 0.115828, 0.128594, 0.337236, 0.108924, 0.103434, 0.102255, 0.129232, 0.119396, 0.100676, 0.110698, 0.115064, 0.341146, 0.101333, 0.089434, 0.064696, 0.076407, 0.10286, 0.106006, 0.104937, 0.090421, 0.090497, 0.092911, 0.122465, 0.12176, 0.108299, 0.101086]"
CCn1nc(C)cc1C(=O)N1CC(c2nnc(C)o2)CC2OCCC12,"[-0.349573, -0.003224, 0.160928, -0.476674, 0.268065, -0.385678, -0.3142, -0.008178, 0.497332, -0.628195, -0.159147, -0.046718, -0.081847, 0.385555, -0.367195, -0.40797, 0.479598, -0.450804, -0.227189, -0.216499, 0.174568, -0.374644, 0.082171, -0.228937, 0.051176, 0.115314, 0.115314, 0.115314, 0.094214, 0.094214, 0.131442, 0.131442, 0.131442, 0.171518, 0.094985, 0.094985, 0.137188, 0.168764, 0.168764, 0.168764, 0.10695, 0.10695, 0.059339, 0.068964, 0.068964, 0.100736, 0.100736, 0.08098]"
CC1C(=O)C(C(=O)NCc2ccco2)C(=O)N1Cc1ccccc1,"[-0.371903, 0.058349, 0.498583, -0.481867, -0.3821, 0.601835, -0.666951, -0.387208, -0.033625, 0.18472, -0.251713, -0.205891, 0.012848, -0.179657, 0.535371, -0.644638, -0.185259, -0.051925, 0.075606, -0.15102, -0.089169, -0.109367, -0.089169, -0.15102, 0.127139, 0.127139, 0.127139, 0.109056, 0.229704, 0.353215, 0.104447, 0.104447, 0.162146, 0.147517, 0.128029, 0.103942, 0.103942, 0.108785, 0.106581, 0.106575, 0.106581, 0.108785]"
COCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.134984, -0.292982, 0.036027, -0.061888, -0.066379, 0.055158, 0.229927, -0.384248, -0.384248, -0.384248, -0.172717, 0.020818, -0.186808, 0.492857, -0.64081, -0.190372, -0.197566, 0.599368, -0.660996, -0.13468, -0.195102, 0.291273, -0.585553, 0.354926, 0.096649, 0.096649, 0.096649, 0.065336, 0.065336, 0.108303, 0.108303, 0.116566, 0.116566, 0.116566, 0.116566, 0.116566, 0.116566, 0.116566, 0.116566, 0.116566, 0.161958, 0.122288, 0.122288, 0.122288, 0.126029, 0.126029, 0.126029]"
Cc1ncsc1-c1nc(C(F)(F)F)[nH]c1C#N,"[-0.393181, 0.277883, -0.434584, 0.040101, 0.079323, -0.133345, 0.172422, -0.427436, 0.152277, 0.725896, -0.232102, -0.232102, -0.232102, -0.237082, 0.060218, 0.289575, -0.46004, 0.137944, 0.137944, 0.137944, 0.172767, 0.39768]"
CCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12,"[-0.311221, -0.152669, 0.291723, -0.358257, -0.376494, 0.195601, 0.082028, 0.173416, -0.13644, 0.164634, -0.362372, 0.066207, 0.414604, -0.229126, -0.229126, -0.253744, -0.009279, 0.397293, -0.216541, -0.216541, -0.240232, 0.056206, 0.109984, 0.109984, 0.109984, 0.115809, 0.115809, 0.174142, 0.174142, 0.075869, 0.177897, 0.086713]"
ClCC[N+](Cc1c([N+]([O-])=O)cc(C)cc1)(CCCl)C,"[-0.195586, -0.0624, -0.096109, 0.206316, -0.138236, 0.07922, 0.014565, 0.596334, -0.395808, -0.43204, -0.1759, 0.172272, -0.377622, -0.095694, -0.138042, -0.101623, -0.076601, -0.169174, -0.290564, 0.152878, 0.135291, 0.146672, 0.155218, 0.154681, 0.150555, 0.145888, 0.128745, 0.129174, 0.125982, 0.129928, 0.128405, 0.140676, 0.119891, 0.141451, 0.132811, 0.152211, 0.156628, 0.149605]"
O=C(Cn1c(O)nn(-c2ccccc2)c1=O)N1CCc2ccccc2C1,"[-0.607492, 0.500842, -0.15411, -0.246403, 0.545604, -0.489349, -0.523987, -0.059346, 0.174873, -0.185977, -0.07799, -0.125931, -0.07799, -0.185977, 0.578666, -0.592534, -0.153573, -0.03219, -0.19214, 0.056577, -0.153293, -0.107672, -0.107613, -0.150055, 0.02574, -0.063311, 0.154918, 0.154918, 0.49783, 0.118023, 0.111126, 0.107099, 0.111126, 0.118023, 0.096719, 0.096719, 0.100315, 0.100315, 0.113129, 0.108098, 0.107745, 0.116054, 0.096239, 0.096239]"
Cc1nc(C(=O)N2CC[NH+](C3CC3)CC2)c(-c2ccccc2)s1,"[-0.403549, 0.29166, -0.454041, 0.034491, 0.487878, -0.651727, -0.145713, -0.04634, -0.072416, 0.016946, 0.044002, -0.248076, -0.248076, -0.072416, -0.04634, -0.060894, 0.064381, -0.134664, -0.085446, -0.092264, -0.085446, -0.134664, 0.039547, 0.150701, 0.150701, 0.150701, 0.10776, 0.10776, 0.132261, 0.132261, 0.339293, 0.133162, 0.135661, 0.135661, 0.135661, 0.135661, 0.132261, 0.132261, 0.10776, 0.10776, 0.118084, 0.114045, 0.11162, 0.114045, 0.118084]"
Clc1c2[nH]cc(CC3OC(=O)N(C)C3=O)c2ccc1,"[-0.128728, 0.059173, 0.094835, -0.272506, -0.042733, -0.048457, -0.189869, 0.078677, -0.319721, 0.693453, -0.618481, -0.190851, -0.195959, 0.502477, -0.544315, -0.032776, -0.144854, -0.110279, -0.186707, 0.354563, 0.133717, 0.111954, 0.119338, 0.135401, 0.133306, 0.133046, 0.128011, 0.110076, 0.108298, 0.129911]"
CC1=NC(=O)C(C#N)C(c2ccc(Cl)cc2)=C1C,"[-0.434957, 0.428565, -0.570179, 0.617415, -0.553416, -0.199705, 0.355573, -0.487266, 0.050532, 0.037701, -0.108441, -0.154297, 0.156296, -0.148134, -0.154297, -0.108441, -0.000409, -0.357951, 0.160399, 0.160399, 0.160399, 0.21553, 0.131402, 0.140054, 0.140054, 0.131402, 0.130592, 0.130592, 0.130592]"
Nc1cccc(NC(=O)CCn2ccsc2=O)c1,"[-0.733975, 0.31726, -0.262799, -0.065689, -0.269582, 0.265931, -0.419939, 0.609701, -0.621721, -0.308339, -0.002762, -0.07147, -0.033394, -0.239303, -0.010908, 0.440379, -0.616632, -0.34769, 0.357016, 0.357016, 0.120753, 0.105925, 0.110887, 0.355824, 0.137996, 0.137996, 0.097404, 0.097404, 0.158934, 0.185741, 0.148035]"
Brc1cccc2c1NC1CC[NH2+]CC21,"[-0.12227, 0.005549, -0.141187, -0.117879, -0.136483, -0.004198, 0.13692, -0.464656, 0.142233, -0.217212, 0.000644, -0.192233, -0.024982, -0.082969, 0.125178, 0.109769, 0.121343, 0.320988, 0.047221, 0.107842, 0.107842, 0.106873, 0.106873, 0.370602, 0.370602, 0.112048, 0.112048, 0.099494]"
CC(C)(C)OC(=O)N1CC([NH3+])C1c1cncs1,"[-0.431862, 0.458096, -0.431862, -0.431862, -0.352061, 0.714078, -0.662678, -0.282221, -0.083371, 0.155161, -0.456042, 0.057556, -0.039103, -0.017988, -0.401393, 0.013355, 0.076161, 0.126664, 0.126664, 0.126664, 0.126664, 0.126664, 0.126664, 0.126664, 0.126664, 0.126664, 0.113349, 0.113349, 0.108958, 0.402341, 0.402341, 0.402341, 0.129606, 0.14101, 0.162764]"
COc1ccc2ncc(F)c(Br)c2n1,"[-0.123378, -0.22832, 0.439957, -0.22501, -0.075707, 0.148238, -0.382614, 0.002944, 0.219799, -0.130037, -0.057423, -0.049589, 0.165261, -0.469373, 0.109044, 0.109044, 0.109044, 0.160914, 0.138123, 0.139084]"
Cc1oc2ccccc2c(=O)c1Cn1nnc2ccccc12,"[-0.432982, 0.361218, -0.183469, 0.248649, -0.204127, -0.049117, -0.109565, -0.073603, -0.137653, 0.426382, -0.616355, -0.228261, -0.043114, 0.101385, -0.146871, -0.353885, 0.125891, -0.138354, -0.105109, -0.07541, -0.167386, 0.066196, 0.154961, 0.154961, 0.154961, 0.153044, 0.122017, 0.121178, 0.117233, 0.124387, 0.124387, 0.135375, 0.117389, 0.119045, 0.136603]"
CCOC(=O)C1=C(C)N=CC1c1cc(OC)ccc1OC,"[-0.360298, 0.118223, -0.270706, 0.618156, -0.635614, -0.228666, 0.321874, -0.408705, -0.4589, 0.165252, -0.057503, -0.003756, -0.251209, 0.242613, -0.253293, -0.128483, -0.220201, -0.204763, 0.181682, -0.219143, -0.131358, 0.117859, 0.117859, 0.117859, 0.069751, 0.069751, 0.141174, 0.141174, 0.141174, 0.127173, 0.124204, 0.128263, 0.103666, 0.103666, 0.103666, 0.132018, 0.132751, 0.104263, 0.104263, 0.104263]"
[NH3+]C(CC(=O)[O-])c1ccsc1Br,"[-0.478754, 0.202727, -0.340222, 0.751543, -0.833914, -0.826177, -0.024804, -0.141896, -0.176274, 0.110413, -0.060861, -0.027806, 0.393208, 0.393208, 0.393208, 0.081268, 0.134366, 0.134366, 0.139194, 0.177208]"
CC1=C(C(=O)NC2CCCc3ccccc32)C(=O)OC1(C)C,"[-0.376324, 0.167848, -0.301099, 0.601472, -0.674515, -0.422733, 0.147939, -0.185205, -0.115041, -0.168998, 0.073469, -0.161492, -0.101149, -0.110741, -0.136182, -0.013585, 0.627575, -0.624404, -0.351612, 0.34234, -0.421416, -0.421302, 0.137726, 0.161912, 0.152733, 0.33833, 0.0665, 0.085577, 0.088587, 0.077522, 0.076801, 0.085112, 0.087846, 0.11072, 0.103368, 0.106137, 0.108449, 0.140042, 0.141634, 0.136156, 0.140445, 0.13786, 0.141697]"
CC(C)NC(=O)c1cccc(-c2noc(C3=CC4N=CC=C4C=C3)n2)c1,"[-0.393036, 0.272201, -0.393036, -0.419539, 0.553537, -0.696684, -0.03879, -0.099167, -0.084092, -0.10077, 0.018804, 0.319564, -0.309885, -0.084142, 0.387657, -0.033492, -0.07076, 0.099074, -0.503448, 0.152242, -0.219604, 0.091281, -0.132625, -0.098835, -0.495771, -0.125072, 0.115762, 0.115762, 0.115762, 0.048332, 0.115762, 0.115762, 0.115762, 0.34306, 0.130836, 0.12388, 0.121044, 0.137154, 0.160912, 0.116458, 0.151916, 0.135358, 0.11987, 0.121]"
[O-]C(=O)c1c(O)c(CC(=C)[C@H]2C[C@@H](O)[C@](O)(C)CC2)c(OC)cc1,"[-0.766506, 0.693706, -0.812674, -0.252839, 0.298006, -0.557519, -0.132683, -0.177172, 0.143873, -0.427748, 0.000347, -0.233206, 0.169573, -0.649686, 0.329157, -0.630783, -0.422257, -0.221112, -0.148476, 0.24282, -0.185999, -0.134971, -0.286942, -0.047191, 0.389156, 0.09242, 0.092391, 0.133346, 0.137848, 0.061846, 0.084585, 0.088512, 0.055385, 0.407708, 0.418174, 0.116951, 0.121412, 0.127201, 0.088313, 0.093106, 0.073648, 0.077161, 0.101972, 0.103806, 0.112462, 0.126528, 0.106349]"
Clc1ccc(COC2(c3ccccc3)C[NH+](C)C2)cc1,"[-0.153514, 0.154524, -0.158711, -0.113864, 0.058918, 0.023945, -0.342399, 0.228229, -0.001551, -0.138383, -0.090197, -0.098429, -0.091254, -0.12346, -0.127466, 0.098281, -0.247306, -0.150202, -0.124685, -0.162561, 0.135449, 0.114837, 0.073652, 0.067748, 0.118998, 0.108994, 0.109331, 0.11061, 0.113852, 0.141451, 0.141129, 0.3393, 0.139821, 0.140738, 0.140137, 0.147058, 0.151203, 0.127319, 0.13846]"
Cc1ccc(I)c2c1CNC2=O,"[-0.375037, 0.12292, -0.12501, -0.128911, 0.05336, -0.098514, -0.132206, 0.02042, -0.021707, -0.390231, 0.562498, -0.703183, 0.125677, 0.125677, 0.125677, 0.127436, 0.128579, 0.105617, 0.105617, 0.371323]"
N#CCn1nc(Br)nc1Br,"[-0.481548, 0.341628, -0.117008, 0.135374, -0.375732, 0.330814, -0.021213, -0.503645, 0.262926, 0.018524, 0.20494, 0.20494]"
Cc1nccn1CC1(c2ccc(Cl)cc2)OCCO1,"[-0.418259, 0.355727, -0.602177, -0.049991, -0.124862, -0.018881, -0.162709, 0.402031, -0.041782, -0.093765, -0.159703, 0.159757, -0.154373, -0.159703, -0.093765, -0.347878, 0.046851, 0.046851, -0.347878, 0.13931, 0.13931, 0.13931, 0.124591, 0.148286, 0.125546, 0.125546, 0.118749, 0.13847, 0.13847, 0.118749, 0.077044, 0.077044, 0.077044, 0.077044]"
Nc1cc(O)cc2cc(S(=O)(=O)[O-])cc(O)c12,"[-0.66131, 0.330795, -0.413293, 0.364023, -0.567919, -0.383189, 0.134167, -0.18889, -0.077814, 1.303768, -0.794909, -0.777815, -0.781174, -0.314034, 0.327189, -0.500598, -0.186643, 0.350448, 0.350448, 0.160633, 0.4637, 0.131743, 0.120132, 0.146862, 0.46368]"
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,"[-0.218001, -0.128762, 0.552332, -0.652983, -0.252219, -0.30436, 1.109754, -0.653091, -0.653091, -0.093713, 0.038858, -0.09591, -0.161474, 0.166117, -0.142551, -0.161474, -0.09591, 0.118903, 0.118903, 0.118903, 0.154687, 0.154687, 0.191008, 0.191008, 0.149415, 0.131033, 0.143449, 0.143449, 0.131033]"
Cc1nn(CC(=O)NC2CCCC(C)C2)c(C)c1N,"[-0.368333, 0.150229, -0.526027, 0.13916, -0.196976, 0.579012, -0.694534, -0.444137, 0.167107, -0.191295, -0.122549, -0.161244, 0.084421, -0.364418, -0.21805, 0.06489, -0.369755, 0.048814, -0.702251, 0.127564, 0.127564, 0.127564, 0.144344, 0.144344, 0.349603, 0.059762, 0.083137, 0.083137, 0.070114, 0.070114, 0.071589, 0.071589, 0.04865, 0.101314, 0.101314, 0.101314, 0.087672, 0.087672, 0.132042, 0.132042, 0.132042, 0.335724, 0.335724]"
CC[NH+]=C(N)N1CCN(c2ccccc2F)CC1,"[-0.354724, 0.079672, -0.424386, 0.553865, -0.671808, -0.206064, -0.048692, -0.045547, -0.175468, 0.064, -0.186303, -0.110387, -0.107212, -0.222847, 0.193072, -0.154536, -0.045547, -0.048692, 0.117214, 0.117214, 0.117214, 0.071758, 0.071758, 0.374175, 0.406759, 0.406759, 0.098742, 0.098742, 0.087733, 0.087733, 0.123317, 0.110413, 0.109311, 0.13981, 0.087733, 0.087733, 0.098742, 0.098742]"
Clc1c(Cl)cc2n(O)c(SC)c(C)[n+](=O)c2c1,"[-0.050767, 0.121961, 0.133002, -0.046877, -0.182217, 0.122782, 0.214585, -0.361403, 0.040124, 0.034247, -0.364385, 0.143139, -0.406505, 0.310626, -0.390237, 0.071268, -0.165232, 0.190162, 0.447411, 0.156025, 0.146423, 0.183782, 0.16082, 0.145837, 0.162419, 0.183011]"
Cc1c(C)n2c(=O)n(-c3ccccc3)c(=O)n2c1=O,"[-0.325293, -0.111179, 0.252006, -0.405399, -0.152313, 0.604322, -0.491561, -0.267241, 0.217002, -0.19117, -0.077799, -0.107358, -0.077799, -0.19117, 0.621343, -0.510712, -0.216211, 0.512635, -0.555212, 0.131101, 0.131101, 0.131101, 0.158137, 0.158137, 0.158137, 0.130978, 0.116036, 0.111368, 0.116036, 0.130978]"
CC(Oc1ccc(Cl)cc1Cl)c1c(CO)nnn1C,"[-0.404383, 0.20651, -0.295127, 0.186935, -0.161858, -0.151934, 0.156997, -0.137365, -0.215474, 0.067384, -0.083471, -0.005372, 0.072415, 0.097313, -0.616416, -0.343597, -0.236996, 0.197511, -0.263782, 0.129092, 0.129092, 0.129092, 0.082053, 0.15274, 0.143961, 0.159363, 0.070559, 0.070559, 0.430811, 0.144463, 0.144463, 0.144463]"
COc1ccc(Cl)c2c(C(=O)[O-])cc(=O)n(C)c12,"[-0.138137, -0.259861, 0.163473, -0.164709, -0.160124, 0.109729, -0.081417, -0.067141, 0.014061, 0.695792, -0.80302, -0.807188, -0.288192, 0.523608, -0.688345, -0.043008, -0.219211, 0.074575, 0.105775, 0.105775, 0.105775, 0.157483, 0.142376, 0.163824, 0.119369, 0.119369, 0.119369]"
Fc1c2n(C)c(CCC)nc2c2n(CC)cc(C(=O)NC)c(=O)c2c1,"[-0.140258, 0.234628, -0.020179, 0.005748, -0.230455, 0.322806, -0.225047, -0.060453, -0.325391, -0.514052, 0.093314, 0.08235, 0.030607, 0.023496, -0.363618, 0.066549, -0.28136, 0.555166, -0.715219, -0.335529, -0.155073, 0.410469, -0.622418, -0.090385, -0.247612, 0.129966, 0.129966, 0.129966, 0.114671, 0.114671, 0.072119, 0.072119, 0.103123, 0.103123, 0.103123, 0.087452, 0.087452, 0.126901, 0.126901, 0.126901, 0.117261, 0.306324, 0.101236, 0.101236, 0.101236, 0.146166]"
O=c1c(C(F)(F)F)cccn1Cc1cncs1,"[-0.652788, 0.501981, -0.317839, 0.785434, -0.257105, -0.257105, -0.257105, 0.024855, -0.194876, 0.069968, -0.061255, -0.063446, -0.028022, -0.021165, -0.391335, 0.025027, 0.071005, 0.143338, 0.144789, 0.146626, 0.136063, 0.136063, 0.147935, 0.168954]"
CCCC(C)(NC(=O)C1CC1(Cl)Cl)C(=O)OC,"[-0.328338, -0.064531, -0.206157, 0.193015, -0.407618, -0.457601, 0.619638, -0.688184, -0.206962, -0.293243, 0.263207, -0.143845, -0.143845, 0.565442, -0.566408, -0.210214, -0.138637, 0.100587, 0.100587, 0.100587, 0.066659, 0.066659, 0.099424, 0.099424, 0.129634, 0.129634, 0.129634, 0.334752, 0.155877, 0.172594, 0.172594, 0.118546, 0.118546, 0.118546]"
[S+]1(CC(P([O-])([O-])=O)P([O-])([O-])=O)CCCC1,"[0.396978, -0.12643, -0.462934, 1.353757, -0.892015, -0.980898, -0.953618, 1.363584, -0.908847, -0.977581, -0.875739, -0.194326, -0.09957, -0.100563, -0.216059, 0.10391, 0.083889, 0.07752, 0.125521, 0.153084, -0.000526, 0.017529, -0.01503, -0.01608, 0.08673, 0.057711]"
Cc1cccc2nc(C(C)C)c(C[NH+]3CC[NH2+]CC3)n12,"[-0.423643, 0.251941, -0.231718, -0.043153, -0.212269, 0.306731, -0.584824, 0.14802, 0.068195, -0.349082, -0.349082, -0.029984, -0.124216, -0.012316, -0.081632, -0.043502, -0.205085, -0.043502, -0.081632, -0.057144, 0.151624, 0.151624, 0.151624, 0.14116, 0.11999, 0.149474, 0.067539, 0.108261, 0.108261, 0.108261, 0.108261, 0.108261, 0.108261, 0.151468, 0.151468, 0.305702, 0.143466, 0.143466, 0.139924, 0.139924, 0.386551, 0.386551, 0.139924, 0.139924, 0.143466, 0.143466]"
Cc1nocc1C(=O)N1CCC2(CC1)CC([NH+](C)C)CO2,"[-0.390159, 0.286153, -0.356117, -0.029281, 0.060585, -0.218808, 0.524276, -0.676643, -0.150323, -0.014821, -0.245698, 0.310228, -0.248408, -0.000148, -0.286098, 0.088773, 0.049594, -0.248714, -0.248193, 0.002056, -0.372227, 0.14623, 0.14623, 0.14623, 0.179667, 0.084502, 0.084502, 0.111304, 0.111304, 0.111304, 0.111304, 0.084502, 0.084502, 0.12787, 0.12787, 0.107296, 0.339845, 0.145784, 0.145784, 0.145784, 0.145784, 0.145784, 0.145784, 0.092403, 0.092403]"
[O-]C(=O)c1c(-c2c(N(CC)C)c(C=C)ccc2)cc2c(c1)OCO2,"[-0.828729, 0.7104, -0.797558, -0.10332, 0.047702, -0.000437, 0.081814, -0.154577, 0.022798, -0.352874, -0.215483, 0.018958, -0.055533, -0.323391, -0.141851, -0.116355, -0.139332, -0.236975, 0.152134, 0.16385, -0.236937, -0.284851, 0.231241, -0.283487, 0.065651, 0.044478, 0.105785, 0.103459, 0.103845, 0.094676, 0.097965, 0.077998, 0.09766, 0.134269, 0.137216, 0.103568, 0.109065, 0.106001, 0.145876, 0.148413, 0.087051, 0.079817]"
[NH3+]Cc1n[nH]c(=O)n1-c1cccc(Cl)c1Cl,"[-0.416465, -0.039317, 0.259389, -0.338043, -0.251891, 0.611152, -0.680345, -0.223475, 0.144894, -0.158585, -0.060724, -0.139116, 0.10405, -0.10031, 0.009485, -0.060311, 0.402308, 0.402308, 0.402308, 0.151429, 0.151429, 0.395994, 0.152832, 0.132429, 0.148571]"
Fc1c2nc(N)nc(N)c2c(F)c(C#N)c1Nc1ccccc1,"[-0.127434, 0.076102, 0.213002, -0.633832, 0.643309, -0.681191, -0.656238, 0.524242, -0.633071, -0.260542, 0.291834, -0.118386, -0.201915, 0.350315, -0.531694, 0.143363, -0.390384, 0.230456, -0.20689, -0.07833, -0.14019, -0.080183, -0.202779, 0.397164, 0.39149, 0.384826, 0.373623, 0.352892, 0.119233, 0.109532, 0.105998, 0.105826, 0.129851]"
N#CC1CCC(C#N)(c2ccccc2)c2ccccc21,"[-0.538526, 0.354542, -0.049335, -0.147096, -0.171279, 0.044783, 0.319908, -0.508473, 0.048825, -0.135615, -0.085439, -0.106015, -0.087301, -0.146987, 0.001623, -0.125974, -0.086785, -0.080848, -0.149196, 0.043074, 0.153301, 0.109059, 0.096269, 0.114206, 0.115419, 0.112143, 0.108686, 0.109884, 0.111063, 0.111705, 0.115814, 0.113053, 0.114828, 0.120685]"
O=C(N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1)N,"[-0.740604, 0.702336, -0.121844, -0.307489, 0.204946, 0.014184, -0.122175, -0.097637, -0.091006, -0.097637, -0.122175, -0.24929, 0.091347, 0.011001, -0.118029, -0.225404, 0.257925, -0.2544, -0.128873, -0.225404, -0.118029, -0.716267, 0.110107, 0.112499, 0.109496, 0.112499, 0.110107, 0.124337, 0.124337, 0.076452, 0.113651, 0.129386, 0.105776, 0.105776, 0.105776, 0.129386, 0.113651, 0.385645, 0.385645]"
CC([NH3+])C1C[NH+](C2CCN(C(=O)OC(C)(C)C)CC2)C1,"[-0.428388, 0.222358, -0.487371, -0.069985, -0.07084, -0.038803, 0.11129, -0.21831, -0.012585, -0.271967, 0.697256, -0.665147, -0.34878, 0.451998, -0.430323, -0.430323, -0.430323, -0.012585, -0.21831, -0.07084, 0.137712, 0.137712, 0.137712, 0.093804, 0.401638, 0.401638, 0.401638, 0.101528, 0.135351, 0.135351, 0.34058, 0.084123, 0.11094, 0.11094, 0.090242, 0.090242, 0.126418, 0.126418, 0.126418, 0.126418, 0.126418, 0.126418, 0.126418, 0.126418, 0.126418, 0.090242, 0.090242, 0.11094, 0.11094, 0.135351, 0.135351]"
P([O-])(=O)(On1nnc2c1cccc2)OCC1OCCC1,"[1.443183, -0.912295, -0.874089, -0.369412, 0.243265, -0.145709, -0.3025, 0.116236, 0.038689, -0.146941, -0.083019, -0.108829, -0.141576, -0.480189, 0.033107, 0.197603, -0.355249, 0.074109, -0.154389, -0.193602, 0.130703, 0.115347, 0.1166, 0.132938, 0.072609, 0.072609, 0.044555, 0.048619, 0.048619, 0.080736, 0.080736, 0.088769, 0.088769]"
O=c1[nH]nc(SC2OCC(O)C(O)C2O)c(=O)[nH]1,"[-0.664538, 0.690943, -0.248696, -0.127959, 0.010066, -0.180833, 0.129044, -0.281517, -0.013722, 0.170775, -0.641964, 0.135749, -0.619017, 0.143587, -0.613806, 0.552705, -0.577728, -0.457749, 0.405071, 0.078122, 0.086883, 0.086883, 0.052743, 0.441047, 0.07234, 0.447379, 0.06764, 0.429347, 0.427208]"
CC(=CC[NH3+])c1ccc2c(c1)CCCS2(=O)=O,"[-0.380194, 0.123842, -0.230392, 0.061493, -0.453865, 0.088163, -0.142747, -0.067342, -0.175672, 0.128078, -0.190285, -0.186901, -0.097831, -0.317787, 1.174021, -0.701263, -0.701263, 0.130663, 0.130663, 0.130663, 0.114223, 0.103187, 0.103187, 0.398623, 0.398623, 0.398623, 0.132297, 0.12649, 0.130813, 0.10754, 0.10754, 0.099759, 0.099759, 0.178649, 0.178649]"
O=C(NN1CC=CCC1)Cc1c2c([nH]c1)cccc2,"[-0.711933, 0.605368, -0.35081, -0.087783, -0.046853, -0.15367, -0.114075, -0.140598, -0.059822, -0.283408, -0.035382, -0.056523, 0.161338, -0.293914, -0.066294, -0.204503, -0.123187, -0.146816, -0.14428, 0.319514, 0.0824, 0.095228, 0.106716, 0.099103, 0.085161, 0.097256, 0.082284, 0.081933, 0.125776, 0.13115, 0.373776, 0.133024, 0.125542, 0.101954, 0.102934, 0.109392]"
COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2,"[-0.130321, -0.242054, 0.622133, -0.584453, -0.07189, -0.34739, -0.078159, 0.312803, -0.432452, 0.285877, -0.218696, 0.529054, -0.645773, -0.187281, 0.165179, -0.164068, -0.077332, -0.08807, -0.077332, -0.164068, -0.081432, -0.112579, -0.176278, 0.116826, 0.116826, 0.116826, 0.121672, 0.130457, 0.130457, 0.130457, 0.14042, 0.118526, 0.115609, 0.118526, 0.14042, 0.111878, 0.111878, 0.121901, 0.121901]"
Cc1cc(Cl)cn2c(C(C)C[NH3+])c(C(C)C)nc12,"[-0.354007, 0.096109, -0.221019, 0.105917, -0.120859, -0.09856, 0.03125, -0.025146, 0.003164, -0.370017, 0.012052, -0.432193, 0.124981, 0.078272, -0.351942, -0.351942, -0.566632, 0.218122, 0.126327, 0.126327, 0.126327, 0.14385, 0.152679, 0.101759, 0.119052, 0.119052, 0.119052, 0.100991, 0.100991, 0.395726, 0.395726, 0.395726, 0.063181, 0.105947, 0.105947, 0.105947, 0.105947, 0.105947, 0.105947]"
Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1N,"[-0.368641, 0.15281, -0.529419, 0.161637, -0.243991, 0.067651, -0.207466, -0.248013, 0.757398, -0.256686, -0.256686, -0.256686, 0.213947, -0.393678, -0.393678, 0.043329, -0.671247, 0.127428, 0.127428, 0.127428, 0.12042, 0.12042, 0.12042, 0.138971, 0.138971, 0.050119, 0.117204, 0.117204, 0.117204, 0.117204, 0.117204, 0.117204, 0.327297, 0.327297]"
CC1CCCC[NH+]1CCc1ncc(CC#N)s1,"[-0.400145, 0.158151, -0.18805, -0.121791, -0.15117, -0.047968, -0.002681, -0.038815, -0.231481, 0.233829, -0.406294, -0.030001, 0.011081, -0.213445, 0.388153, -0.547155, 0.009644, 0.132021, 0.132021, 0.132021, 0.08595, 0.094675, 0.094675, 0.077356, 0.077356, 0.0918, 0.0918, 0.11378, 0.11378, 0.32931, 0.106865, 0.106865, 0.1411, 0.1411, 0.13811, 0.188776, 0.188776]"
CCC(C#N)S(=O)(=O)NC(CC(C)C)c1ccccn1,"[-0.322213, -0.079885, -0.204988, 0.353681, -0.476731, 1.204044, -0.622775, -0.622775, -0.558018, 0.111713, -0.229382, 0.133902, -0.361116, -0.361116, 0.209821, -0.179891, -0.029718, -0.153265, 0.099925, -0.41165, 0.114464, 0.114464, 0.114464, 0.090551, 0.090551, 0.216986, 0.370936, 0.067173, 0.090358, 0.090358, 0.039557, 0.102723, 0.102723, 0.102723, 0.102723, 0.102723, 0.102723, 0.145662, 0.121767, 0.126844, 0.08996]"
C[NH2+]C(C)C(=O)c1cc(Cl)cc(Cl)c1OC,"[-0.201213, -0.156371, 0.063667, -0.387429, 0.438745, -0.480118, -0.122604, -0.149082, 0.1473, -0.122759, -0.180659, 0.048494, -0.081437, 0.189317, -0.171153, -0.138697, 0.135082, 0.13766, 0.138965, 0.354538, 0.357164, 0.122558, 0.133092, 0.137843, 0.143737, 0.142542, 0.167612, 0.109713, 0.111417, 0.112076]"
C=C(C)C[C@@H]([NH2+][C@H](C)c1ccco1)c1ccccc1,"[-0.437653, 0.225444, -0.381826, -0.249747, 0.109921, -0.276005, 0.124403, -0.387817, 0.138197, -0.225236, -0.204293, 0.030707, -0.170939, 0.030282, -0.135295, -0.090744, -0.09767, -0.090744, -0.135295, 0.143611, 0.143611, 0.117706, 0.117706, 0.117706, 0.117969, 0.117969, 0.089885, 0.351827, 0.351827, 0.12354, 0.139148, 0.139148, 0.139148, 0.163968, 0.150585, 0.129988, 0.119673, 0.110407, 0.108809, 0.110407, 0.119673]"
OCc1nc(Br)sc1Br,"[-0.606602, 0.081392, 0.150356, -0.402731, 0.163218, -0.017028, 0.127918, -0.080772, 0.001923, 0.422991, 0.079667, 0.079667]"
CCC(C)[NH+]1CCN(c2ncnc3[nH]nc(Br)c23)CC1,"[-0.320092, -0.145346, 0.160348, -0.398301, -0.05188, -0.069419, -0.052484, -0.158846, 0.391536, -0.508896, 0.300016, -0.523929, 0.359215, -0.145707, -0.328964, 0.159308, -0.034617, -0.239958, -0.052484, -0.069419, 0.1055, 0.1055, 0.1055, 0.090907, 0.090907, 0.09448, 0.130637, 0.130637, 0.130637, 0.331688, 0.128771, 0.128771, 0.104191, 0.104191, 0.096131, 0.385545, 0.104191, 0.104191, 0.128771, 0.128771]"
CC(=O)OCC(COC(C)=O)=C1N=C(c2ccccc2)OC1=O,"[-0.513779, 0.721554, -0.618176, -0.291547, 0.013551, 0.082033, 0.013551, -0.291547, 0.721554, -0.513779, -0.618176, -0.003349, -0.494423, 0.423096, -0.030035, -0.091095, -0.095244, -0.066024, -0.095244, -0.091095, -0.309659, 0.581785, -0.510412, 0.17117, 0.17117, 0.17117, 0.114697, 0.114697, 0.114697, 0.114697, 0.17117, 0.17117, 0.17117, 0.11854, 0.118721, 0.116138, 0.118721, 0.11854]"
CCC(C)c1ccccc1OCc1nc(N)nc(C)c1C(=O)[O-],"[-0.326082, -0.106601, 0.05448, -0.35993, -0.023673, -0.128366, -0.149795, -0.089954, -0.228115, 0.211987, -0.264615, -0.008834, 0.271602, -0.476802, 0.609881, -0.68202, -0.60956, 0.379043, -0.406978, -0.303268, 0.730994, -0.81145, -0.818762, 0.09836, 0.09836, 0.09836, 0.057348, 0.057348, 0.049382, 0.103837, 0.103837, 0.103837, 0.104216, 0.104103, 0.105397, 0.120297, 0.100274, 0.100274, 0.362555, 0.362555, 0.135492, 0.135492, 0.135492]"
Cn1ccnc1C(=O)NC1CN(C(N)=O)C2CCCOC12,"[-0.231244, 0.100925, -0.107945, -0.027818, -0.47954, 0.110154, 0.505616, -0.640221, -0.404262, 0.103862, -0.063779, -0.266906, 0.712844, -0.734118, -0.772159, 0.063889, -0.19066, -0.161404, 0.068395, -0.357281, 0.101378, 0.12616, 0.12616, 0.12616, 0.156887, 0.129817, 0.332891, 0.086717, 0.089081, 0.089081, 0.38424, 0.38424, 0.0625, 0.094892, 0.094892, 0.089396, 0.089396, 0.065546, 0.065546, 0.076674]"
COC(=O)C(NCc1cccc(C)c1C)=C(O)OC,"[-0.122081, -0.265237, 0.588353, -0.62664, -0.240017, -0.454205, -0.034653, 0.013318, -0.166761, -0.108094, -0.170293, 0.099249, -0.366296, 0.053526, -0.363136, 0.463171, -0.522224, -0.225523, -0.152679, 0.106935, 0.106935, 0.106935, 0.254381, 0.078468, 0.078468, 0.105119, 0.103673, 0.104737, 0.116219, 0.116219, 0.116219, 0.119411, 0.119411, 0.119411, 0.463722, 0.127986, 0.127986, 0.127986]"
O1c2c(ccc(Nc3[nH]nc4c3Cc3c-4cccc3)c2)OC1,"[-0.285011, 0.178902, 0.120018, -0.182925, -0.244559, 0.242962, -0.444594, 0.260282, -0.167643, -0.42203, 0.109687, -0.137496, -0.166962, 0.074691, -0.003799, -0.133882, -0.109775, -0.103822, -0.15844, -0.320183, -0.296245, 0.229759, 0.139591, 0.113257, 0.341538, 0.361823, 0.112636, 0.112636, 0.113578, 0.107814, 0.104664, 0.119204, 0.162842, 0.08574, 0.08574]"
S(=O)(=O)(N(C)C)c1cc(NC(=S)N(CCO)CC)c(C)cc1,"[1.149319, -0.641105, -0.644325, -0.243292, -0.21306, -0.214003, -0.120864, -0.156135, 0.180388, -0.375468, 0.413526, -0.7404, -0.120707, -0.071201, 0.111752, -0.623213, 0.019205, -0.359201, 0.120794, -0.366824, -0.133578, -0.073845, 0.100449, 0.129671, 0.116055, 0.101594, 0.131755, 0.113512, 0.147604, 0.343639, 0.082252, 0.097601, 0.068817, 0.04976, 0.425267, 0.095021, 0.094595, 0.117377, 0.121328, 0.117212, 0.12975, 0.124192, 0.128217, 0.135504, 0.131065]"
Cc1cc(C)c(S(N)(=O)=O)c(Br)c1,"[-0.38241, 0.221452, -0.224635, 0.208843, -0.384069, -0.251286, 1.29376, -0.835839, -0.632519, -0.692045, 0.125173, -0.098025, -0.213759, 0.131112, 0.131112, 0.131112, 0.132347, 0.129635, 0.129635, 0.129635, 0.402685, 0.402685, 0.145403]"
Cc1ccc(NC(O)=Cn2ccc3c(C)nn(C)c3c2=O)cc1Cl,"[-0.362831, 0.064527, -0.123544, -0.226276, 0.25889, -0.457088, 0.420943, -0.526688, -0.297262, -0.021592, 0.004559, -0.20647, -0.046261, 0.215291, -0.384737, -0.436088, 0.223931, -0.254225, -0.076594, 0.462986, -0.669921, -0.278512, 0.108649, -0.138394, 0.116934, 0.116934, 0.116934, 0.118407, 0.117624, 0.359262, 0.460362, 0.138966, 0.119281, 0.142619, 0.133891, 0.133891, 0.133891, 0.128327, 0.128327, 0.128327, 0.152729]"
COc1ccc(C(O)C(C)c2nc3ccccc3n2C)cc1,"[-0.129357, -0.254427, 0.261197, -0.228929, -0.105562, -0.007578, 0.198605, -0.624214, -0.057873, -0.354145, 0.309504, -0.635504, 0.155286, -0.168053, -0.12035, -0.108829, -0.183937, 0.077124, -0.025746, -0.222383, -0.105562, -0.228929, 0.105931, 0.105931, 0.105931, 0.127346, 0.111852, 0.036938, 0.434539, 0.091888, 0.118084, 0.118084, 0.118084, 0.122947, 0.107846, 0.110023, 0.125242, 0.1266, 0.1266, 0.1266, 0.111852, 0.127346]"
O=C(OC(OC(=O)C1CCC(C[NH3+])CC1)C)OCC,"[-0.670889, 0.804329, -0.379419, 0.435362, -0.335064, 0.632413, -0.565951, -0.125792, -0.139875, -0.156862, -0.007631, 0.013832, -0.452232, -0.164505, -0.140853, -0.430626, -0.326328, 0.131276, -0.361314, 0.067085, 0.116523, 0.086196, 0.083311, 0.081419, 0.081706, 0.069763, 0.087469, 0.094669, 0.39524, 0.407438, 0.395938, 0.084953, 0.080327, 0.079898, 0.081156, 0.143288, 0.146411, 0.142603, 0.07419, 0.079472, 0.122556, 0.119014, 0.119501]"
COc1cc2c(Cl)c(C(=O)[O-])sc2c(OC)c1OC,"[-0.128688, -0.241721, 0.173834, -0.245876, 0.02883, 0.08935, -0.070455, -0.181707, 0.715147, -0.812146, -0.79711, 0.059813, -0.095943, 0.132495, -0.248823, -0.121809, 0.043139, -0.230973, -0.132669, 0.101489, 0.101489, 0.101489, 0.138141, 0.102033, 0.102033, 0.102033, 0.105535, 0.105535, 0.105535]"
Cc1cc(Br)oc1C(=O)N(C)C1(C#N)CCC1,"[-0.357234, 0.146423, -0.301727, 0.221114, -0.048857, -0.15588, -0.011791, 0.457181, -0.609754, -0.150289, -0.225235, 0.197715, 0.292247, -0.503559, -0.198931, -0.119414, -0.198931, 0.130822, 0.130822, 0.130822, 0.189556, 0.11798, 0.11798, 0.11798, 0.114271, 0.114271, 0.086939, 0.086939, 0.114271, 0.114271]"
CCCn1c(C)nnc1SC(C)c1cc(C)c(C(=O)OC)o1,"[-0.32104, -0.103669, -0.026031, -0.081005, 0.367684, -0.42931, -0.413429, -0.376712, 0.213456, -0.121344, 0.018155, -0.364076, 0.234114, -0.294992, 0.147924, -0.357904, -0.03932, 0.569086, -0.604617, -0.255781, -0.124708, -0.194944, 0.105675, 0.105675, 0.105675, 0.077846, 0.077846, 0.099241, 0.099241, 0.156799, 0.156799, 0.156799, 0.116922, 0.128877, 0.128877, 0.128877, 0.180035, 0.130598, 0.130598, 0.130598, 0.113829, 0.113829, 0.113829]"
NCc1cc(Br)nc(C(F)(F)F)c1,"[-0.739591, 0.032434, 0.16905, -0.211102, 0.282045, -0.121572, -0.383715, 0.074652, 0.727651, -0.246463, -0.242536, -0.24443, -0.196121, 0.316819, 0.316819, 0.07552, 0.07552, 0.1537, 0.16132]"
Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl,"[-0.406244, 0.30159, -0.453171, 0.284307, -0.112676, -0.20182, 0.573985, -0.637682, -0.451672, 0.411288, -0.410774, -0.415305, -0.41767, 0.165548, -0.380868, -0.021624, -0.073829, 0.13848, 0.13848, 0.13848, 0.340536, 0.119417, 0.119417, 0.119417, 0.119417, 0.119417, 0.119417, 0.119417, 0.119417, 0.119417, 0.138631, 0.138631, 0.138631]"
O=C1Nc2ccccc2C12Nc1ccc3ccccc3c1N2,"[-0.627325, 0.512445, -0.39603, 0.206084, -0.206021, -0.073235, -0.133239, -0.092877, -0.107459, 0.257132, -0.48332, 0.14115, -0.181141, -0.159811, 0.052848, -0.145412, -0.116246, -0.105657, -0.159811, -0.008252, 0.082601, -0.461391, 0.384828, 0.135417, 0.107438, 0.106919, 0.118637, 0.337353, 0.130418, 0.112689, 0.112326, 0.105707, 0.107282, 0.112689, 0.333263]"
CCc1cn(CC([NH2+]C2CCC2)C(=O)[O-])c(=O)[nH]c1=O,"[-0.327986, -0.081725, -0.138181, 0.040239, -0.136636, -0.071711, -0.01471, -0.226664, 0.153372, -0.200171, -0.122612, -0.195389, 0.65602, -0.756873, -0.773248, 0.678498, -0.683254, -0.475097, 0.567635, -0.662918, 0.10359, 0.103716, 0.106778, 0.077698, 0.08385, 0.161857, 0.13698, 0.122435, 0.117255, 0.354293, 0.35693, 0.077262, 0.097333, 0.109048, 0.078709, 0.078954, 0.095407, 0.105984, 0.403333]"
P([O-])([O-])(=O)CCc1c(O)c(O)cc(C([O-])=O)c1,"[1.342529, -1.042359, -1.042359, -1.053423, -0.400617, -0.082001, -0.001893, 0.152867, -0.456544, 0.185132, -0.519373, -0.27562, -0.063884, 0.651898, -0.782506, -0.783321, -0.202041, 0.091971, 0.091971, 0.07193, 0.07193, 0.389593, 0.430605, 0.124313, 0.101198]"
O=C1C2=C(Oc3c(cc(OC)cc3)C2n2nnc3c2cccc3)CCC1,"[-0.59385, 0.501449, -0.280292, 0.31584, -0.194518, 0.18263, -0.040883, -0.233559, 0.257514, -0.240308, -0.133386, -0.209327, -0.160251, 0.086015, 0.067638, -0.133665, -0.352494, 0.127902, 0.07161, -0.170666, -0.075209, -0.105082, -0.139364, -0.220267, -0.096166, -0.265594, 0.143428, 0.104456, 0.104088, 0.11418, 0.13951, 0.146875, 0.116622, 0.140979, 0.118494, 0.116593, 0.13442, 0.120549, 0.122281, 0.088984, 0.082386, 0.114347, 0.126091]"
Cc1c(O)[nH]c2c(COc3ccccc3)cnn2c1=O,"[-0.325457, -0.254027, 0.458833, -0.497294, -0.358255, 0.243508, -0.144111, 0.067485, -0.264471, 0.259626, -0.224198, -0.074339, -0.146381, -0.068327, -0.248147, 0.003332, -0.422669, -0.004051, 0.495236, -0.640395, 0.128404, 0.128404, 0.128404, 0.468767, 0.393605, 0.08654, 0.08654, 0.127826, 0.108094, 0.105264, 0.108094, 0.127826, 0.146338]"
Cc1sc(-n2cccc2)c(C(=O)N(C)C)c1-c1ccccc1,"[-0.355826, 0.061973, 0.007223, 0.065117, 0.022662, -0.093357, -0.210672, -0.210672, -0.093357, -0.174097, 0.50229, -0.654187, -0.049261, -0.223553, -0.223553, -0.046161, 0.081647, -0.139074, -0.092248, -0.104065, -0.092248, -0.139074, 0.131562, 0.131562, 0.131562, 0.129385, 0.137442, 0.137442, 0.129385, 0.113679, 0.113679, 0.113679, 0.113679, 0.113679, 0.113679, 0.1123, 0.108896, 0.107694, 0.108896, 0.1123]"
Cc1cc(C)c2c(C(C)[NH3+])c3c(nc2c1)CC[NH+](C)C3,"[-0.373997, 0.188711, -0.220594, 0.125051, -0.395089, -0.078821, 0.008636, 0.198934, -0.409566, -0.464082, -0.057114, 0.252928, -0.483537, 0.226231, -0.256416, -0.224662, -0.038903, 0.048205, -0.250238, -0.083556, 0.124204, 0.124204, 0.124204, 0.127368, 0.13302, 0.13302, 0.13302, 0.12178, 0.137131, 0.137131, 0.137131, 0.388298, 0.388298, 0.388298, 0.124099, 0.125586, 0.125586, 0.126742, 0.126742, 0.340836, 0.147084, 0.147084, 0.147084, 0.139965, 0.139965]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)CC[N+](C)(C)C1,"[-0.635613, 0.52461, -0.175458, 0.05558, -0.080495, 0.259676, -0.199387, -0.077113, 0.000196, 0.332336, -0.547634, -0.107475, -0.273863, 0.316914, -0.435773, -0.424105, 0.121868, -0.622483, -0.077156, -0.104906, 0.262347, -0.292511, -0.288855, -0.22931, 0.09239, 0.148872, 0.135622, 0.156971, 0.136561, 0.130475, 0.140898, 0.137411, 0.132758, 0.124663, 0.074047, 0.451274, 0.126797, 0.121137, 0.113424, 0.160117, 0.160961, 0.161964, 0.154627, 0.155116, 0.157529, 0.162678, 0.187225, 0.175089]"
CN(CC(F)F)C(=O)C12CCC(=O)N1c1cc(Cl)ccc1S2,"[-0.240364, -0.100012, -0.158707, 0.432924, -0.235472, -0.235472, 0.428952, -0.608215, 0.112733, -0.183672, -0.268578, 0.592088, -0.601602, -0.217821, 0.173803, -0.233496, 0.161787, -0.139432, -0.170198, -0.10346, -0.016852, -0.075048, 0.126226, 0.126226, 0.126226, 0.130219, 0.130219, 0.060861, 0.121835, 0.121835, 0.151184, 0.151184, 0.152045, 0.144742, 0.143309]"
O=C1CCCc2oc(=O)c(NCc3ccc4ccccc4c3)cc21,"[-0.588737, 0.513884, -0.269381, -0.094246, -0.231499, 0.319836, -0.226247, 0.556415, -0.591246, 0.050552, -0.372739, -0.016187, 0.081839, -0.140758, -0.140123, 0.060738, -0.149888, -0.100694, -0.097061, -0.148961, 0.067182, -0.197245, -0.13308, -0.194229, 0.12459, 0.12459, 0.086741, 0.086741, 0.125613, 0.125613, 0.290444, 0.078209, 0.078209, 0.110729, 0.115976, 0.113931, 0.107164, 0.107164, 0.113626, 0.117124, 0.135411]"
CC(C)C1CC(CC#N)(Cc2ccccc2)CCO1,"[-0.355307, 0.043902, -0.355307, 0.181427, -0.265704, 0.183419, -0.256288, 0.407012, -0.573809, -0.239765, 0.10827, -0.154438, -0.095615, -0.114841, -0.095615, -0.154438, -0.23947, 0.080962, -0.367278, 0.103675, 0.103675, 0.103675, 0.054646, 0.103675, 0.103675, 0.103675, 0.048101, 0.09458, 0.09458, 0.150702, 0.150702, 0.097864, 0.097864, 0.110988, 0.10612, 0.106994, 0.10612, 0.110988, 0.092355, 0.092355, 0.062938, 0.062938]"
Clc1ccccc1C1=Nc2ncnn2C(c2ccco2)C1,"[-0.120954, 0.123941, -0.159093, -0.065266, -0.099547, -0.107806, -0.057218, 0.346373, -0.493661, 0.425953, -0.559498, 0.184488, -0.381224, 0.047173, 0.090069, 0.145907, -0.235462, -0.196896, 0.019189, -0.174088, -0.27754, 0.139433, 0.121853, 0.118714, 0.136404, 0.148937, 0.121202, 0.158443, 0.150838, 0.130566, 0.159387, 0.159387]"
CN(C1CCC1)S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1,"[-0.210064, -0.302005, 0.140133, -0.196207, -0.128413, -0.196207, 1.156061, -0.639433, -0.639433, -0.167661, -0.141105, -0.132094, -0.036937, -0.150868, 0.497779, -0.668245, -0.081862, -0.139081, -0.118164, -0.118164, -0.139081, -0.02785, 0.115162, 0.115162, 0.115162, 0.063373, 0.089192, 0.089192, 0.077087, 0.077087, 0.089192, 0.089192, 0.152302, 0.090957, 0.090957, 0.093168, 0.093168, 0.086473, 0.086473, 0.082766, 0.074518, 0.074518, 0.068142, 0.068142, 0.068142, 0.068142, 0.074518, 0.074518, 0.086101, 0.086101]"
COC(=O)c1nc(Br)sc1Cl,"[-0.12438, -0.238617, 0.600284, -0.596118, 0.006615, -0.361408, 0.163784, -0.000335, 0.153187, 0.034307, 0.012654, 0.116676, 0.116676, 0.116676]"
CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2C#N)CC1,"[-0.431963, 0.457211, -0.431963, -0.431963, -0.351642, 0.689743, -0.686227, -0.246549, -0.009222, -0.175573, 2.1e-05, 0.028036, -0.122693, -0.1886, 0.299326, -0.713093, -0.242047, -0.011187, 0.338112, -0.541413, -0.175573, -0.009222, 0.125127, 0.125127, 0.125127, 0.125127, 0.125127, 0.125127, 0.125127, 0.125127, 0.125127, 0.075622, 0.075622, 0.090922, 0.090922, 0.061567, 0.114458, 0.136713, 0.354093, 0.354093, 0.143242, 0.090922, 0.090922, 0.075622, 0.075622]"
Cc1cc(Cl)c(C)c(C(O)C[NH+]2CC[NH2+]CC2)c1O,"[-0.364298, 0.042814, -0.208112, 0.065008, -0.144721, 0.075913, -0.368259, -0.151597, 0.218475, -0.605538, -0.133983, 0.011089, -0.084902, -0.04112, -0.190622, -0.04112, -0.084902, 0.211768, -0.476056, 0.127362, 0.127362, 0.127362, 0.132328, 0.125739, 0.125739, 0.125739, 0.088186, 0.401965, 0.128544, 0.128544, 0.32666, 0.142677, 0.142677, 0.135522, 0.135522, 0.376017, 0.376017, 0.135522, 0.135522, 0.142677, 0.142677, 0.439799]"
CCC1=NC2(CCC3CN(S(=O)(=O)CC(C)C)CC23)C(=O)N1C,"[-0.310556, -0.166818, 0.380995, -0.58125, 0.141135, -0.174624, -0.150802, -0.006257, -0.042678, -0.326159, 1.197412, -0.65392, -0.65392, -0.366888, 0.156336, -0.365966, -0.365966, -0.034989, -0.062923, 0.471725, -0.585392, -0.135033, -0.208373, 0.111352, 0.111352, 0.111352, 0.11254, 0.11254, 0.099238, 0.099238, 0.081851, 0.081851, 0.065253, 0.091278, 0.091278, 0.166946, 0.166946, 0.051288, 0.110616, 0.110616, 0.110616, 0.110616, 0.110616, 0.110616, 0.089867, 0.089867, 0.081281, 0.121965, 0.121965, 0.121965]"
O=C1N(C)c2c(cccc2)[C@@]12C1=C(C(=O)[C@H](O)[C@H]2C)CCC1,"[-0.601739, 0.488456, -0.108792, -0.203174, 0.127373, -0.032893, -0.109166, -0.120085, -0.080531, -0.186992, -0.070799, 0.109379, -0.09716, 0.404534, -0.531501, 0.099245, -0.594363, 0.001736, -0.360789, -0.138776, -0.107632, -0.176903, 0.124791, 0.124791, 0.124791, 0.121973, 0.109406, 0.110503, 0.129811, 0.069304, 0.410482, 0.080696, 0.117027, 0.117027, 0.117027, 0.085146, 0.085146, 0.078929, 0.078929, 0.102397, 0.102397]"
O=C([O-])C=C1CCCOc2c(Cl)cc(Cl)cc21,"[-0.810014, 0.755109, -0.842979, -0.327006, 0.106263, -0.165915, -0.157491, 0.069603, -0.297483, 0.140144, 0.075671, -0.106162, -0.22476, 0.163611, -0.134641, -0.202709, 0.004224, 0.14628, 0.093184, 0.093766, 0.094228, 0.083031, 0.077252, 0.070484, 0.160281, 0.136031]"
CS(=O)c1cccc(C(=O)c2ccccc2)c1O,"[-0.469732, 0.65726, -0.731055, -0.180922, -0.044713, -0.129475, -0.057098, -0.16725, 0.432554, -0.514855, -0.035411, -0.104108, -0.094641, -0.074969, -0.094641, -0.104108, 0.321111, -0.49989, 0.174806, 0.174806, 0.174806, 0.123687, 0.127062, 0.119264, 0.116163, 0.116364, 0.114735, 0.116364, 0.116163, 0.417724]"
CCC(CO)[NH+](Cc1ccsc1)Cc1nn(C)cc1Cl,"[-0.333537, -0.134585, 0.071652, 0.059771, -0.592315, -0.029381, -0.072874, 0.056463, -0.153177, -0.188503, 0.115689, -0.261576, -0.108153, 0.104394, -0.411295, 0.249099, -0.262585, -0.141469, -0.018344, -0.062125, 0.108198, 0.112281, 0.112432, 0.091682, 0.096201, 0.115804, 0.066782, 0.081051, 0.440551, 0.251529, 0.122189, 0.144603, 0.132579, 0.16592, 0.173143, 0.143502, 0.165189, 0.126958, 0.138186, 0.142802, 0.181268]"
CCOC(=O)c1c(O)n(CC#N)c2ncncc2c1=O,"[-0.362238, 0.123811, -0.294602, 0.672185, -0.605603, -0.410636, 0.46818, -0.461224, -0.153216, -0.089154, 0.344388, -0.473308, 0.357124, -0.423911, 0.300428, -0.432967, 0.182315, -0.183456, 0.459492, -0.610853, 0.119919, 0.119919, 0.119919, 0.075548, 0.075548, 0.467974, 0.189394, 0.189394, 0.115253, 0.12038]"
CNC(=O)N1CCC2(CC1)CN(C(C)C)c1c(F)cccc12,"[-0.148925, -0.423857, 0.62351, -0.739794, -0.24161, -0.012464, -0.197217, 0.11553, -0.197217, -0.012464, -0.090594, -0.209509, 0.226308, -0.395053, -0.395053, 0.023005, 0.195982, -0.144103, -0.245634, -0.10289, -0.161831, -0.0145, 0.098698, 0.098698, 0.098698, 0.342458, 0.075405, 0.075405, 0.095527, 0.095527, 0.095527, 0.095527, 0.075405, 0.075405, 0.076206, 0.076206, 0.049623, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.141661, 0.104479, 0.109996]"
[NH3+]CC(c1cc2ccc(Br)cc2o1)C1CC1,"[-0.433222, 0.024904, -0.086957, 0.23559, -0.299856, 0.01046, -0.106907, -0.172973, 0.120155, -0.147679, -0.251189, 0.220534, -0.229712, -0.031088, -0.239852, -0.239852, 0.393708, 0.393708, 0.393708, 0.098821, 0.098821, 0.113745, 0.171255, 0.128312, 0.129662, 0.164757, 0.091719, 0.112357, 0.112357, 0.112357, 0.112357]"
CCc1nn(CC[NH3+])c2cc(Br)cc(C)c12,"[-0.317583, -0.132309, 0.168789, -0.396101, 0.108915, -0.079005, 0.044135, -0.433839, 0.118476, -0.250658, 0.140528, -0.144817, -0.251598, 0.184234, -0.371418, -0.151699, 0.104609, 0.104609, 0.104609, 0.090673, 0.090673, 0.109367, 0.109367, 0.093897, 0.093897, 0.400834, 0.400834, 0.400834, 0.15206, 0.129012, 0.126225, 0.126225, 0.126225]"
Cc1ccn2c(NC(=O)C3CC=CCC3)nnc2c1,"[-0.381671, 0.210001, -0.205852, 0.023707, -0.058031, 0.393011, -0.482501, 0.601283, -0.642773, -0.111154, -0.125944, -0.129231, -0.131082, -0.112577, -0.136078, -0.390879, -0.4266, 0.308815, -0.263042, 0.131221, 0.131221, 0.131221, 0.152206, 0.155734, 0.391914, 0.103861, 0.091083, 0.091083, 0.096889, 0.093922, 0.083999, 0.083999, 0.080145, 0.080145, 0.161956]"
n1c(N)nc(C)c(N2CC[NH+](Cc3ccccc3)CC2)c1N,"[-0.682166, 0.627202, -0.734754, -0.669445, 0.318718, -0.397582, -0.135875, -0.178321, -0.066703, -0.072463, -0.00156, -0.095593, 0.059752, -0.145555, -0.095603, -0.09198, -0.09445, -0.144518, -0.067149, -0.058407, 0.448472, -0.639718, 0.382859, 0.380037, 0.128197, 0.135606, 0.13442, 0.104218, 0.084173, 0.129344, 0.128297, 0.318801, 0.130895, 0.130463, 0.127488, 0.111317, 0.10765, 0.110352, 0.119993, 0.129358, 0.11405, 0.104229, 0.078478, 0.383099, 0.344372]"
Cc1cc2n(n1)C(C(F)F)CC(c1cn(C)nc1C)N2,"[-0.38635, 0.285447, -0.455487, 0.303877, 0.021505, -0.52872, -0.002383, 0.412758, -0.233798, -0.233798, -0.234319, 0.17653, -0.133148, -0.126655, 0.238112, -0.260472, -0.51591, 0.212726, -0.383151, -0.433945, 0.129608, 0.129608, 0.129608, 0.167246, 0.094361, 0.063642, 0.112407, 0.112407, 0.055402, 0.15503, 0.129444, 0.129444, 0.129444, 0.131252, 0.131252, 0.131252, 0.345774]"
O=C(OC)C1(CC(C)C)[NH2+]CC2=C(c3ccccc3)C(=O)C(C)C2=C1,"[-0.543557, 0.550805, -0.207969, -0.136585, 0.130404, -0.248341, 0.12845, -0.35773, -0.368793, -0.228953, -0.044897, 0.06058, -0.11678, 0.075543, -0.13824, -0.094484, -0.096066, -0.093195, -0.142568, 0.447401, -0.538131, -0.082427, -0.330104, 0.035066, -0.201264, 0.117034, 0.121495, 0.131813, 0.121899, 0.121503, 0.045722, 0.101441, 0.107992, 0.108476, 0.112743, 0.112975, 0.095946, 0.369732, 0.37556, 0.15648, 0.147657, 0.115718, 0.113537, 0.109956, 0.110986, 0.12251, 0.120158, 0.11335, 0.114582, 0.122345, 0.150226]"
CNC(=O)C1CC[NH+](C(C)C(=O)NCc2ccccc2Cl)CC1,"[-0.160701, -0.368055, 0.557058, -0.692445, -0.113003, -0.166765, -0.040377, -0.029763, 0.032853, -0.389953, 0.515295, -0.635861, -0.380913, -0.000338, 0.021218, -0.135539, -0.098986, -0.081219, -0.162664, 0.096341, -0.111709, -0.040377, -0.166765, 0.102239, 0.102239, 0.102239, 0.356393, 0.106522, 0.103909, 0.103909, 0.118082, 0.118082, 0.323218, 0.143933, 0.135853, 0.135853, 0.135853, 0.348907, 0.094714, 0.094714, 0.119794, 0.112333, 0.117468, 0.132434, 0.118082, 0.118082, 0.103909, 0.103909]"
NC(=O)c1c(Sc2cccc(C(F)(F)F)c2)nc2sccn12,"[-0.669966, 0.629735, -0.718767, -0.128704, 0.130579, -0.068929, 0.078749, -0.109446, -0.072298, -0.086974, -0.130051, 0.769362, -0.256634, -0.256634, -0.256634, -0.119188, -0.471018, 0.217318, 0.089241, -0.223575, -0.026219, 0.018536, 0.389304, 0.389304, 0.127843, 0.12469, 0.131668, 0.131914, 0.199953, 0.166842]"
O=S(=O)(CSc1ccccc1)c1ccccc1,"[-0.664744, 1.154392, -0.664744, -0.362219, -0.102444, 0.06549, -0.130355, -0.086378, -0.089102, -0.086378, -0.130355, -0.126289, -0.072686, -0.085943, -0.055982, -0.085943, -0.072686, 0.18921, 0.18921, 0.121704, 0.113966, 0.112394, 0.113966, 0.121704, 0.129967, 0.125734, 0.122805, 0.125734, 0.129967]"
[O-]C(=O)C[C@]1(CC)OC[C@@H](CC=C)c2c3c([nH]c21)c(CC)ccc3,"[-0.879225, 0.756274, -0.796164, -0.36706, 0.277607, -0.166466, -0.312177, -0.353714, 0.031643, -0.008688, -0.159566, -0.022403, -0.371138, -0.120712, -0.033788, 0.101377, -0.3193, 0.064873, 0.022593, -0.106755, -0.316211, -0.192529, -0.143538, -0.157126, 0.131357, 0.127712, 0.07988, 0.087729, 0.107367, 0.107299, 0.096623, 0.055968, 0.076185, 0.060951, 0.084064, 0.085084, 0.089612, 0.134663, 0.141648, 0.328818, 0.080754, 0.081522, 0.098935, 0.100352, 0.100751, 0.107501, 0.102391, 0.105027]"
CC[NH+](CC(C)C)C(C(C)C)C([NH3+])c1ccccc1,"[-0.365281, 0.013628, -0.031136, -0.091035, 0.100736, -0.362743, -0.362743, -0.003558, 0.061921, -0.37886, -0.37886, 0.0915, -0.461848, 0.009067, -0.137469, -0.085, -0.090739, -0.085, -0.137469, 0.127696, 0.127696, 0.127696, 0.115168, 0.115168, 0.273362, 0.116432, 0.116432, 0.069528, 0.107601, 0.107601, 0.107601, 0.107601, 0.107601, 0.107601, 0.134666, 0.074903, 0.121091, 0.121091, 0.121091, 0.121091, 0.121091, 0.121091, 0.122004, 0.401407, 0.401407, 0.401407, 0.129365, 0.113452, 0.112134, 0.113452, 0.129365]"
CC(=O)C1CC(c2ccccc2)N(C(=O)OC(C)(C)C)C1,"[-0.483537, 0.573451, -0.568655, -0.100502, -0.188572, 0.107371, 0.041106, -0.148958, -0.093041, -0.111454, -0.093041, -0.148958, -0.24811, 0.694961, -0.687078, -0.350974, 0.450897, -0.429555, -0.429555, -0.429555, -0.027134, 0.158509, 0.158509, 0.158509, 0.104813, 0.103993, 0.103993, 0.068488, 0.111226, 0.10746, 0.105318, 0.10746, 0.111226, 0.124265, 0.124265, 0.124265, 0.124265, 0.124265, 0.124265, 0.124265, 0.124265, 0.124265, 0.076503, 0.076503]"
NC(=O)c1sc2nncc(-c3cccs3)c2c1N,"[-0.695331, 0.625404, -0.705337, -0.291758, 0.036921, 0.15088, -0.261666, -0.220418, 0.007914, 0.088957, -0.035979, -0.156188, -0.107165, -0.185725, 0.07897, -0.065598, 0.293339, -0.585834, 0.377704, 0.386369, 0.132994, 0.148229, 0.134569, 0.169696, 0.349602, 0.32945]"
Cc1ccc(S(=O)(=O)N2CC3(C2)OCCO3)cc1,"[-0.388654, 0.201318, -0.152893, -0.064439, -0.13958, 1.163181, -0.6484, -0.6484, -0.33051, -0.145765, 0.458302, -0.145765, -0.36788, 0.032935, 0.032935, -0.36788, -0.064439, -0.152893, 0.129846, 0.129846, 0.129846, 0.132357, 0.12829, 0.115503, 0.115503, 0.115503, 0.115503, 0.088995, 0.088995, 0.088995, 0.088995, 0.12829, 0.132357]"
COc1cc(C)c(Cl)c(C)c1C(C)(C)[NH+]1CC[NH2+]CC1,"[-0.138839, -0.174948, 0.237718, -0.301113, 0.146778, -0.37221, -0.003759, -0.116971, 0.094475, -0.383559, -0.187184, 0.306101, -0.430737, -0.430737, -0.076789, -0.074397, -0.035402, -0.192781, -0.035402, -0.074397, 0.110385, 0.110385, 0.110385, 0.138523, 0.126695, 0.126695, 0.126695, 0.135065, 0.135065, 0.135065, 0.139016, 0.139016, 0.139016, 0.139016, 0.139016, 0.139016, 0.286543, 0.140725, 0.140725, 0.136451, 0.136451, 0.379924, 0.379924, 0.136451, 0.136451, 0.140725, 0.140725]"
CC=CC=Cc1nnc([C@@H]([NH3+])c2cccc(F)c2O)o1,"[-0.339774, 0.028254, -0.172079, 0.010124, -0.255654, 0.407492, -0.374215, -0.323158, 0.327193, 0.079605, -0.443487, -0.081531, -0.133892, -0.094505, -0.198504, 0.163269, -0.143724, 0.176362, -0.474512, -0.213046, 0.124454, 0.124454, 0.124454, 0.091619, 0.112001, 0.109043, 0.166447, 0.153409, 0.402217, 0.402217, 0.402217, 0.11545, 0.116745, 0.1543, 0.456756]"
Cn1cc(I)c(=O)n(C)c1=O,"[-0.224213, -0.044466, 0.070351, -0.208896, -0.038379, 0.524386, -0.623414, -0.154712, -0.203538, 0.587285, -0.642771, 0.13232, 0.129504, 0.134229, 0.179036, 0.127181, 0.128776, 0.127321]"
[O-]C(=O)c1c2c3c(cc1)CCCC3(O)N(Cc1ccccc1)C2=O,"[-0.813687, 0.709468, -0.815371, -0.043318, -0.107575, -0.075068, 0.098259, -0.122683, -0.117743, -0.166053, -0.103918, -0.251876, 0.413835, -0.62457, -0.277102, -0.045436, 0.077577, -0.155383, -0.091934, -0.105183, -0.092344, -0.139548, 0.523588, -0.624708, 0.124904, 0.123994, 0.092415, 0.093783, 0.085, 0.072846, 0.096686, 0.109835, 0.42807, 0.097356, 0.08089, 0.114495, 0.104731, 0.104813, 0.106649, 0.114307]"
NC(=O)c1ncnc2c1[nH]c(=O)n2-c1ccccc1F,"[-0.665555, 0.590637, -0.667757, 0.056056, -0.397583, 0.245611, -0.413008, 0.304952, 0.083876, -0.384794, 0.655139, -0.617969, -0.199966, 0.085548, -0.149924, -0.102553, -0.067335, -0.220846, 0.218173, -0.138757, 0.386779, 0.386779, 0.102775, 0.390751, 0.122704, 0.120814, 0.120261, 0.15519]"
O=C(N)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1,"[-0.676744, 0.646419, -0.693374, -0.246449, 0.185951, -0.048077, -0.084, -0.142114, 0.326228, -0.628653, 0.011124, -0.129784, -0.085586, -0.097999, -0.084749, -0.126667, 0.001929, -0.136349, -0.087806, -0.100553, -0.091485, -0.131496, -0.065079, -0.14147, -0.137065, -0.067241, 0.39869, 0.402992, 0.177655, 0.190509, 0.169222, 0.140931, 0.431804, 0.112932, 0.108032, 0.106606, 0.10763, 0.108154, 0.121739, 0.107249, 0.107717, 0.108959, 0.107525, 0.108122, 0.117254, 0.088858, 0.102539, 0.067324, 0.097213, 0.129444, 0.111988]"
Nc1nc2oc(-c3ccccc3)cc(-c3ccccc3)c-2c(=O)n1,"[-0.659894, 0.670889, -0.635486, 0.4757, -0.172711, 0.305949, -0.009941, -0.109628, -0.094506, -0.07376, -0.094506, -0.109628, -0.292571, 0.206498, 0.059398, -0.135485, -0.091403, -0.102565, -0.091403, -0.135485, -0.245727, 0.603856, -0.679003, -0.750402, 0.406599, 0.406599, 0.124262, 0.118361, 0.111289, 0.118361, 0.124262, 0.178312, 0.118829, 0.112411, 0.111289, 0.112411, 0.118829]"
Cl[C](C(=O)C(Cl)Cl)[C](N1CCOCC1)N1CCOCC1,"[-0.108385, -0.224405, 0.307358, -0.702865, 0.074412, -0.137677, -0.137677, 0.274177, -0.076061, -0.085852, 0.052443, -0.35411, 0.052443, -0.085852, -0.076061, -0.085852, 0.052443, -0.35411, 0.052443, -0.085852, 0.127097, 0.110921, 0.110921, 0.079322, 0.079322, 0.079322, 0.079322, 0.110921, 0.110921, 0.110921, 0.110921, 0.079322, 0.079322, 0.079322, 0.079322, 0.110921, 0.110921]"
COc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1,"[-0.136223, -0.223349, 0.294973, -0.219448, -0.069184, -0.096803, 0.460177, -0.546605, -0.192572, -0.016889, 0.278842, -0.425901, -0.01944, -0.149684, -0.259291, 0.260017, -0.409005, -0.031411, -0.046298, -0.060649, -0.04633, -0.236303, 0.117397, 0.108465, 0.109075, 0.138961, 0.127766, 0.1676, 0.158114, 0.174583, 0.158853, 0.16276, 0.151772, 0.151301, 0.143742, 0.150954, 0.14325, 0.100701, 0.12564, 0.143731, 0.103606, 0.115422, 0.137685]"
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1F,"[-0.796846, 0.402552, -0.500756, 0.356712, -0.062398, -0.300223, 0.614939, -0.621184, -0.403047, 0.242456, -0.215825, -0.182162, 0.141148, 0.172426, -0.296046, -0.27643, 0.230122, -0.281453, -0.377172, 0.045155, 0.108286, -0.125532, 0.371576, 0.371576, 0.150756, 0.150756, 0.325274, 0.137428, 0.145728, 0.148168, 0.087013, 0.087013, 0.149994]"
CC12CCC(C(=O)Nc3nc4ccccc4s3)(OC1=O)C2(C)C,"[-0.365497, 0.008766, -0.170125, -0.206467, 0.108933, 0.529237, -0.540522, -0.399182, 0.362922, -0.51136, 0.200022, -0.170925, -0.093707, -0.104856, -0.124161, -0.031893, -0.005945, -0.330792, 0.599334, -0.565234, 0.137535, -0.389902, -0.389902, 0.127242, 0.127242, 0.127242, 0.109027, 0.109027, 0.114613, 0.114613, 0.380932, 0.127922, 0.109297, 0.113563, 0.126988, 0.127669, 0.127669, 0.127669, 0.127669, 0.127669, 0.127669]"
ClC(Cl)(Cl)COS(=O)(=O)NC1CCCC1,"[-0.114835, 0.306782, -0.114835, -0.114835, -0.033072, -0.364, 1.358716, -0.62153, -0.62153, -0.591707, 0.207535, -0.17665, -0.114032, -0.114032, -0.17665, 0.135593, 0.135593, 0.37224, 0.041803, 0.08192, 0.08192, 0.067941, 0.067941, 0.067941, 0.067941, 0.08192, 0.08192]"
S1C=CC(C([O-])=O)C1NC(=O)c1cc(Oc2ccccc2)ccc1,"[-0.155992, -0.151198, -0.140389, -0.149147, 0.718251, -0.799814, -0.831701, 0.176493, -0.424402, 0.568821, -0.659173, -0.02045, -0.230465, 0.271124, -0.27045, 0.265479, -0.218897, -0.070809, -0.13447, -0.072819, -0.220764, -0.203337, -0.057038, -0.141668, 0.163999, 0.124146, 0.122119, 0.077225, 0.353218, 0.149745, 0.136674, 0.106523, 0.107467, 0.11254, 0.129005, 0.136209, 0.116646, 0.1173]"
[NH3+]C(CO)c1nc2cc(Br)ccc2o1,"[-0.449813, 0.051929, 0.061609, -0.594645, 0.367812, -0.48682, 0.154276, -0.194939, 0.103914, -0.133935, -0.126807, -0.16466, 0.178319, -0.211728, 0.401757, 0.401757, 0.401757, 0.154866, 0.086925, 0.086925, 0.451727, 0.160304, 0.139001, 0.160468]"
Nc1ncnc(Br)c1I,"[-0.805949, 0.505698, -0.488738, 0.307232, -0.409444, 0.281491, -0.081882, -0.168341, 0.004931, 0.369205, 0.369205, 0.116592]"
O(c1nc(N)nc(N)c1[N+](O)=NC#N)CC1CCCCC1,"[-0.233516, 0.455075, -0.539989, 0.651476, -0.605842, -0.613121, 0.49136, -0.56509, -0.16825, 0.474402, -0.356782, -0.256448, 0.43038, -0.494867, 0.034234, -0.004198, -0.158843, -0.120244, -0.123314, -0.117747, -0.153555, 0.411928, 0.420403, 0.411653, 0.363641, 0.405107, 0.100134, 0.095983, 0.070722, 0.077854, 0.068159, 0.067513, 0.064008, 0.065027, 0.066773, 0.068524, 0.067359, 0.075406, 0.074681]"
Brc1ccccc1C1CNc2ccoc2N1,"[-0.150508, 0.077106, -0.146029, -0.084201, -0.093862, -0.135729, 0.010078, 0.124503, -0.03062, -0.457388, 0.011998, -0.297346, -0.050571, -0.205949, 0.247436, -0.435322, 0.124392, 0.118254, 0.11054, 0.121392, 0.055092, 0.07481, 0.07481, 0.31401, 0.164913, 0.121042, 0.337151]"
O=C(c1sc2ccccc2c1Cl)N1CCCC(n2ccnc2)C1,"[-0.65855, 0.51472, -0.173842, 0.060682, 0.019811, -0.132819, -0.086361, -0.096669, -0.12252, 0.003947, 0.05622, -0.057348, -0.122428, -0.034941, -0.134542, -0.181493, 0.09031, 0.016506, -0.131916, -0.044985, -0.543944, 0.09724, -0.084034, 0.136021, 0.114744, 0.116104, 0.114758, 0.080418, 0.080418, 0.094523, 0.094523, 0.092063, 0.092063, 0.103343, 0.160325, 0.126399, 0.138491, 0.10138, 0.10138]"
CC(C)S(=O)(=O)c1csc(C(=O)[O-])c1Cl,"[-0.355999, -0.03319, -0.355999, 1.120308, -0.682685, -0.682685, -0.17302, -0.163282, 0.203561, -0.191326, 0.72667, -0.811921, -0.792001, 0.123701, -0.057774, 0.129182, 0.129182, 0.129182, 0.158194, 0.129182, 0.129182, 0.129182, 0.192354]"
[O-][N+](=O)CC(=O)C[C@H](C([O-])=O)Cc1ccccc1,"[-0.423473, 0.663878, -0.429426, -0.317354, 0.557284, -0.499905, -0.283856, -0.092638, 0.704, -0.850189, -0.808578, -0.189551, 0.105648, -0.15404, -0.098409, -0.117708, -0.099279, -0.154945, 0.211735, 0.20516, 0.144722, 0.148876, 0.068494, 0.09251, 0.091356, 0.104216, 0.107071, 0.103393, 0.10329, 0.107719]"
CSc1ncc(OC(C)(C)C)cc1OC1CC1,"[-0.33569, -0.112092, 0.071224, -0.352602, -0.068003, 0.264511, -0.320423, 0.441916, -0.431177, -0.431177, -0.431177, -0.314883, 0.21558, -0.248054, 0.163184, -0.26572, -0.26572, 0.14196, 0.14196, 0.14196, 0.106903, 0.127905, 0.127905, 0.127905, 0.127905, 0.127905, 0.127905, 0.127905, 0.127905, 0.127905, 0.126831, 0.085963, 0.130896, 0.130896, 0.130896, 0.130896]"
CC(=O)Nc1[nH]nc(C2CCCC2)c1-c1ccc2c(c1)OCO2,"[-0.503041, 0.690379, -0.699052, -0.423652, 0.280383, -0.187276, -0.431393, 0.147077, 0.00028, -0.143556, -0.115326, -0.115326, -0.143556, -0.218418, 0.096201, -0.15213, -0.198692, 0.153251, 0.164738, -0.250104, -0.279558, 0.23024, -0.280038, 0.174697, 0.174697, 0.174697, 0.344066, 0.340275, 0.064205, 0.068557, 0.068557, 0.062851, 0.062851, 0.062851, 0.062851, 0.068557, 0.068557, 0.114295, 0.14361, 0.149806, 0.086295, 0.086295]"
Clc1c(N2C(=S)N3[C@@H](C2=O)CCC3)cc(Cl)cc1,"[-0.090827, 0.067432, 0.14371, -0.214664, 0.343763, -0.536248, -0.145231, -0.003408, 0.524966, -0.529983, -0.158572, -0.136331, -0.010953, -0.212975, 0.163381, -0.129381, -0.133592, -0.119717, 0.141833, 0.104439, 0.104439, 0.097126, 0.097126, 0.082131, 0.082131, 0.169703, 0.150013, 0.149689]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CC1=CC=CNC1,"[1.29766, -0.965716, -0.974755, -0.95003, -0.092928, 1.316546, -0.984977, -0.990621, -0.948782, -0.547075, -0.184543, 0.144184, -0.175652, -0.198997, -0.112392, -0.403673, 0.013039, 0.317723, 0.063447, 0.07331, 0.112922, 0.03574, -0.046101, 0.19072, 0.034451, -0.023502]"
BrCC(=O)c1ccc(OCC([O-])=O)cc1,"[-0.176344, -0.224519, 0.497169, -0.5742, -0.095678, -0.067761, -0.215676, 0.296934, -0.234397, -0.089712, 0.719769, -0.822173, -0.820786, -0.238383, -0.039941, 0.180349, 0.178502, 0.126415, 0.141759, 0.100123, 0.101032, 0.144616, 0.112901]"
SCCc1c(C([O-])=O)c(-c2c(C([O-])=O)cccc2)ccc1,"[-0.331627, -0.080297, -0.151156, 0.086393, -0.156528, 0.703716, -0.797435, -0.818298, 0.039647, 0.035517, -0.102387, 0.704449, -0.825495, -0.800839, -0.127038, -0.094226, -0.102654, -0.138278, -0.152163, -0.092321, -0.157022, 0.183816, 0.098364, 0.103492, 0.092283, 0.09598, 0.118565, 0.111441, 0.110432, 0.111117, 0.112013, 0.108546, 0.111992]"
C[NH+](CCc1ccccc1)C(C#N)c1cccs1,"[-0.258095, 0.008031, -0.045508, -0.201586, 0.108493, -0.15887, -0.095646, -0.11153, -0.0955, -0.162484, 0.055165, 0.290833, -0.423371, -0.071337, -0.134759, -0.112855, -0.164805, 0.079492, 0.162761, 0.146494, 0.150553, 0.345617, 0.127158, 0.113759, 0.115051, 0.105893, 0.117163, 0.104718, 0.107286, 0.106959, 0.11549, 0.197631, 0.161611, 0.140029, 0.17616]"
Clc1c(N2C(=S)N(C)CC2=O)c(Cl)ccc1,"[-0.080119, 0.094364, 0.052759, -0.234155, 0.334678, -0.601902, -0.012297, -0.208631, -0.20031, 0.566817, -0.548351, 0.096082, -0.081226, -0.158524, -0.031326, -0.160321, 0.123797, 0.131824, 0.120393, 0.183556, 0.180576, 0.15033, 0.130497, 0.151489]"
N#Cc1ncc(C(F)(F)F)cc1OCc1cccnc1,"[-0.451158, 0.302319, 0.093524, -0.338047, 0.077522, -0.114868, 0.765018, -0.246826, -0.246826, -0.246826, -0.158235, 0.230263, -0.20896, 0.01496, 0.035159, -0.081117, -0.13503, 0.092482, -0.423543, 0.053635, 0.133319, 0.17456, 0.113403, 0.113403, 0.119974, 0.131144, 0.097783, 0.102967]"
S=C(NN=C(c1ncccc1)C)Nc1c(N)cc(C)cc1,"[-0.780515, 0.458712, -0.199729, -0.27875, 0.227138, 0.185511, -0.450217, 0.114172, -0.145913, -0.020103, -0.175545, -0.410839, -0.344676, 0.087362, 0.225533, -0.686573, -0.295772, 0.177322, -0.371649, -0.215397, -0.164651, 0.336566, 0.095022, 0.129941, 0.120331, 0.143624, 0.145154, 0.155509, 0.151789, 0.37125, 0.332517, 0.360591, 0.13103, 0.117801, 0.119361, 0.117874, 0.110404, 0.125814]"
Cc1ccccc1C(=O)NCc1coc(-c2cccs2)n1,"[-0.376242, 0.141109, -0.15648, -0.084692, -0.101218, -0.113551, -0.117389, 0.582252, -0.717456, -0.392192, -0.021073, 0.140761, -0.051314, -0.160333, 0.373012, -0.103024, -0.12143, -0.114923, -0.171951, 0.097004, -0.518415, 0.122127, 0.12833, 0.122084, 0.114012, 0.106962, 0.112211, 0.119635, 0.348584, 0.088582, 0.100973, 0.169071, 0.142422, 0.139243, 0.17331]"
Cc1nn(C)cc1S(=O)(=O)N1CCC(O)(c2ccccc2)C1,"[-0.396349, 0.287579, -0.44667, 0.260274, -0.264067, -0.039033, -0.317971, 1.198321, -0.632942, -0.650668, -0.315241, 0.010727, -0.228963, 0.333607, -0.653098, 0.001408, -0.144855, -0.095115, -0.111518, -0.095622, -0.13577, -0.082735, 0.139437, 0.139437, 0.139437, 0.139148, 0.139148, 0.139148, 0.177098, 0.071552, 0.071552, 0.10956, 0.10956, 0.440816, 0.106773, 0.106794, 0.103598, 0.106794, 0.106773, 0.08604, 0.08604]"
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1nnnc1C[NH+]1CCOCC1,"[-0.376531, -0.008672, -0.189614, 0.150262, -0.182677, -0.102098, -0.188253, 0.167729, -0.394867, -0.193557, 0.493291, -0.557607, -0.2128, 0.135968, -0.170229, -0.126566, -0.332702, 0.258167, -0.12649, 0.014688, -0.082391, 0.052402, -0.321654, 0.052014, -0.0757, 0.135617, 0.135617, 0.093932, 0.095216, 0.095216, 0.05535, 0.099251, 0.099251, 0.104408, 0.119931, 0.086804, 0.123229, 0.123229, 0.123229, 0.169511, 0.169511, 0.161635, 0.161635, 0.328714, 0.129479, 0.129479, 0.079671, 0.079671, 0.079671, 0.079671, 0.129479, 0.129479]"
COc1ccc2c(=O)n(CSc3[nH+]ccn3C)cnc2c1,"[-0.136755, -0.218421, 0.304857, -0.230175, -0.03691, -0.174362, 0.492002, -0.595247, -0.138543, -0.057251, -0.071829, 0.198853, -0.210464, 0.001624, -0.097135, 0.085308, -0.245452, 0.222301, -0.490676, 0.262481, -0.300689, 0.112265, 0.112265, 0.112265, 0.145304, 0.123169, 0.16297, 0.16297, 0.399164, 0.178979, 0.200652, 0.14266, 0.14266, 0.14266, 0.144845, 0.153657]"
O1C(c2ccccc2)(c2ccccc2)OC[C@@H]1[C@H]1[N@@H+](C)CCCC1,"[-0.345379, 0.388332, -0.030934, -0.123364, -0.092852, -0.100676, -0.085537, -0.115948, -0.019459, -0.127621, -0.091282, -0.103897, -0.092748, -0.129997, -0.342431, -0.005614, 0.111155, 0.049033, 0.007564, -0.253906, -0.029447, -0.152077, -0.121601, -0.184967, 0.111316, 0.108125, 0.107335, 0.106596, 0.10991, 0.113002, 0.106587, 0.105457, 0.108694, 0.114368, 0.085189, 0.105649, 0.094994, 0.075096, 0.331612, 0.146081, 0.152705, 0.149069, 0.117073, 0.11138, 0.100131, 0.085295, 0.079251, 0.071438, 0.092813, 0.104486]"
COC(=O)c1nc(Br)c2cccnc2c1O,"[-0.121491, -0.264487, 0.597602, -0.599203, -0.033558, -0.368871, 0.220168, -0.120033, -0.022617, -0.04289, -0.119439, 0.138819, -0.354088, 0.12534, 0.246407, -0.459869, 0.115818, 0.115818, 0.115818, 0.130147, 0.146712, 0.109157, 0.444741]"
CC1CCCC(C)N1C(=O)Cn1nc2n(C)c3ccccc3n2c1=O,"[-0.389407, 0.178637, -0.180891, -0.118974, -0.180891, 0.178637, -0.389407, -0.218665, 0.500497, -0.603055, -0.176523, -0.08091, -0.48583, 0.377693, -0.08294, -0.213029, 0.088193, -0.173837, -0.094944, -0.10209, -0.164104, 0.13258, -0.23754, 0.608828, -0.638583, 0.116107, 0.116107, 0.116107, 0.056753, 0.085771, 0.085771, 0.075777, 0.075777, 0.085771, 0.085771, 0.056753, 0.116107, 0.116107, 0.116107, 0.140627, 0.140627, 0.126275, 0.126275, 0.126275, 0.136408, 0.115994, 0.112843, 0.136446]"
Nc1nccnc1C(=O)Nc1cccc(C=Cc2ccccn2)c1,"[-0.632387, 0.422885, -0.453059, 0.108137, -0.015688, -0.28104, -0.064812, 0.517705, -0.582364, -0.401214, 0.256387, -0.204465, -0.076758, -0.164391, 0.113494, -0.112745, -0.178778, 0.264356, -0.176785, -0.03148, -0.154837, 0.110361, -0.466758, -0.250504, 0.368404, 0.368404, 0.108732, 0.105474, 0.324963, 0.115955, 0.112304, 0.109621, 0.121, 0.111657, 0.129941, 0.117774, 0.126101, 0.089368, 0.145041]"
CCn1ncc(Cl)c1C(=O)NC(Cn1cccn1)C(C)(C)C,"[-0.350414, -0.003892, 0.183808, -0.365079, -0.066661, 0.023759, -0.064362, -0.096459, 0.548768, -0.636105, -0.420383, 0.096095, -0.110261, 0.190554, -0.081154, -0.246683, -0.00251, -0.425623, 0.218841, -0.388558, -0.388558, -0.388558, 0.118329, 0.118329, 0.118329, 0.096497, 0.096497, 0.160626, 0.326335, 0.068065, 0.107647, 0.107647, 0.158241, 0.147048, 0.127899, 0.11355, 0.11355, 0.11355, 0.11355, 0.11355, 0.11355, 0.11355, 0.11355, 0.11355]"
CCOC(C)c1nc(C[NH+](C)CC(N)=O)cs1,"[-0.374054, 0.116631, -0.354556, 0.192671, -0.400547, 0.144159, -0.438266, 0.193397, -0.117111, 0.066982, -0.239364, -0.207757, 0.642939, -0.695004, -0.678809, -0.255, 0.099031, 0.114019, 0.114019, 0.114019, 0.061282, 0.061282, 0.077452, 0.128398, 0.128398, 0.128398, 0.14656, 0.14656, 0.313614, 0.143028, 0.143028, 0.143028, 0.174893, 0.174893, 0.400906, 0.400906, 0.189976]"
Cc1nc(C)c(C(=O)N2CC3CC2C(=O)N3c2cccc(Cl)c2)o1,"[-0.459486, 0.513725, -0.567638, 0.263289, -0.386107, -0.035679, 0.474245, -0.659136, -0.149183, -0.103103, 0.102791, -0.240225, 0.004124, 0.505968, -0.578047, -0.212919, 0.226422, -0.205558, -0.048857, -0.188193, 0.174811, -0.14569, -0.258108, -0.188956, 0.166251, 0.166251, 0.166251, 0.139462, 0.139462, 0.139462, 0.106882, 0.106882, 0.118654, 0.130856, 0.130856, 0.124567, 0.133455, 0.117841, 0.133372, 0.141006]"
S(=O)(=O)(N)c1sc(=NC(=O)C[NH2+]CC([O-])=O)n(C)n1,"[1.258234, -0.620221, -0.627962, -0.79445, -0.060943, 0.096769, 0.281019, -0.514651, 0.612638, -0.577537, -0.174568, -0.147163, -0.181731, 0.710306, -0.813919, -0.781605, 0.163524, -0.247904, -0.224534, 0.42039, 0.430104, 0.164174, 0.173745, 0.37406, 0.361832, 0.149783, 0.135854, 0.139345, 0.156895, 0.138514]"
CCOC(=O)c1sc2sc(C(C)=O)c(C)c2c1O,"[-0.366291, 0.127518, -0.290483, 0.625165, -0.640148, -0.310662, 0.111768, -0.042762, 0.119606, -0.204115, 0.574165, -0.476728, -0.59218, 0.168587, -0.387308, -0.145341, 0.340395, -0.469239, 0.118428, 0.118428, 0.118428, 0.069453, 0.069453, 0.160341, 0.160341, 0.160341, 0.147386, 0.147386, 0.147386, 0.440683]"
CCN(c1cccc(C)c1)S(=O)(=O)C(C)C(=O)[O-],"[-0.349621, 0.048749, -0.355634, 0.187832, -0.190647, -0.073619, -0.166895, 0.175629, -0.377391, -0.232376, 1.171504, -0.649416, -0.649416, -0.242382, -0.318545, 0.723628, -0.792473, -0.798177, 0.113475, 0.113475, 0.113475, 0.078229, 0.078229, 0.127793, 0.110573, 0.116039, 0.120995, 0.120995, 0.120995, 0.13128, 0.15199, 0.130568, 0.130568, 0.130568]"
Fc1c(Cn2c3c(cc(C(=O)N(OC)C)nc3)cc2)ccc(F)c1,"[-0.145465, 0.284084, -0.077756, -0.056335, -0.004619, 0.050301, 0.068498, -0.193901, 0.084003, 0.453872, -0.599056, 0.009273, -0.200278, -0.157996, -0.264943, -0.43237, 0.039582, -0.267567, -0.023645, -0.085158, -0.257248, 0.330302, -0.162584, -0.3666, 0.115467, 0.115467, 0.150725, 0.109894, 0.109894, 0.109894, 0.128806, 0.128806, 0.128806, 0.108187, 0.149052, 0.144902, 0.129933, 0.15284, 0.192934]"
O=C([O-])Cc1nsc2ccc(Br)cc12,"[-0.825911, 0.748987, -0.81187, -0.34777, 0.287116, -0.463936, 0.131384, 0.009458, -0.102709, -0.122682, 0.107119, -0.13612, -0.143761, -0.022321, 0.141487, 0.141487, 0.142333, 0.14062, 0.127086]"
COc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1,"[-0.145594, -0.240016, 0.605401, -0.636923, 0.421398, -0.395793, 0.246438, -0.365396, 0.100989, 0.072354, -0.57267, 0.123058, -0.626939, 0.100989, -0.606119, 0.118193, -0.584133, -0.230415, -0.062227, 0.557154, -0.686783, -0.443084, 0.13011, 0.13011, 0.13011, 0.329934, 0.055247, 0.063026, 0.071603, 0.071603, 0.456107, 0.055479, 0.382943, 0.063026, 0.443657, 0.062864, 0.416956, 0.387342]"
COCC(C)([NH2+]Cc1ccc(F)cc1)C(=O)OC,"[-0.137068, -0.222763, -0.028101, 0.142572, -0.418964, -0.23095, -0.057422, 0.04294, -0.110618, -0.230963, 0.302677, -0.168645, -0.230963, -0.110618, 0.553072, -0.543152, -0.216353, -0.136458, 0.095305, 0.095305, 0.095305, 0.094813, 0.094813, 0.149353, 0.149353, 0.149353, 0.351646, 0.351646, 0.120977, 0.120977, 0.134608, 0.149528, 0.149528, 0.134608, 0.121553, 0.121553, 0.121553]"
COc1ncnc2c1NC(C)(O)c1c(F)c(F)c(F)c(F)c1S2,"[-0.131547, -0.192874, 0.37402, -0.499574, 0.247506, -0.474088, 0.120306, 0.058761, -0.417341, 0.526939, -0.468416, -0.61661, -0.134793, 0.178992, -0.115656, 0.084977, -0.096975, 0.09465, -0.094192, 0.156952, -0.120651, -0.066048, -0.027718, 0.112039, 0.112039, 0.112039, 0.092314, 0.327511, 0.137253, 0.137253, 0.137253, 0.445675]"
CCOC(=O)c1c(-c2cccnc2)oc(N)c1C#N,"[-0.362659, 0.124664, -0.277279, 0.625518, -0.602403, -0.201868, 0.193381, -0.028714, -0.04608, -0.139491, 0.111058, -0.418218, 0.083284, -0.210402, 0.475893, -0.637005, -0.233587, 0.37931, -0.615472, 0.118169, 0.118169, 0.118169, 0.07235, 0.07235, 0.128313, 0.135397, 0.095441, 0.104456, 0.408627, 0.408627]"
O=C1c2occ(C)c2C(=O)C2=C1[C@]13C(=O)O[C@H]2C[C@H]1C(C)(C)CCC3,"[-0.44634, 0.386439, 0.068103, -0.106042, -0.008221, 0.103338, -0.361642, -0.171482, 0.463474, -0.462505, -0.103797, -0.033557, -0.024181, 0.598079, -0.574861, -0.323836, 0.19225, -0.236907, -0.041102, 0.202926, -0.386897, -0.386697, -0.191258, -0.11829, -0.165803, 0.16445, 0.132663, 0.130722, 0.130611, 0.096197, 0.119669, 0.114486, 0.078984, 0.112534, 0.113379, 0.109275, 0.114039, 0.114148, 0.108786, 0.073498, 0.088062, 0.070408, 0.075515, 0.089392, 0.09199]"
Clc1sc([C@@]2(C(=O)N(CC)CC)[C@H](C[NH3+])C2)cc1Cl,"[-0.039054, -0.027724, 0.071229, 0.011583, -0.025039, 0.462667, -0.633734, -0.143867, 0.0165, -0.356684, 0.033256, -0.356833, -0.063822, 0.039623, -0.441966, -0.270979, -0.212371, 0.070689, -0.083019, 0.079941, 0.078051, 0.104302, 0.112805, 0.121806, 0.083214, 0.070448, 0.109872, 0.118631, 0.107392, 0.11787, 0.105985, 0.090085, 0.392945, 0.396168, 0.405069, 0.137689, 0.150757, 0.166517]"
Cc1cc(=O)[nH]c(-c2ccc(C[NH+]3CCCC(F)(F)C3)cc2)n1,"[-0.411156, 0.401241, -0.404441, 0.616664, -0.711435, -0.388565, 0.421064, -0.017492, -0.110569, -0.137333, 0.071835, -0.105363, 0.019278, -0.058388, -0.128381, -0.300969, 0.559763, -0.245327, -0.250538, -0.22564, -0.134554, -0.104151, -0.549126, 0.141551, 0.141551, 0.141551, 0.169675, 0.384298, 0.128409, 0.139931, 0.14574, 0.14574, 0.32169, 0.117399, 0.117399, 0.108199, 0.108199, 0.129256, 0.129256, 0.1777, 0.1777, 0.139931, 0.128409]"
COCc1cc(C)nc2c1C1N=C(CC(C)C)NC(=O)C1S2,"[-0.135792, -0.281719, 0.022944, 0.112891, -0.263809, 0.347639, -0.405337, -0.488566, 0.186263, -0.097627, 0.157501, -0.480549, 0.435829, -0.277417, 0.146218, -0.366449, -0.366449, -0.450879, 0.616546, -0.647909, -0.179885, -0.086116, 0.094977, 0.094977, 0.094977, 0.07627, 0.07627, 0.122892, 0.131637, 0.131637, 0.131637, 0.083124, 0.11657, 0.11657, 0.040733, 0.104972, 0.104972, 0.104972, 0.104972, 0.104972, 0.104972, 0.386464, 0.174098]"
Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1,"[-0.377912, 0.183777, -0.235135, 0.113443, -0.377076, 0.004452, -0.061294, 0.186132, -0.059978, 0.006579, 0.111412, -0.374952, -0.234964, 0.182166, -0.375074, -0.234964, 0.111412, -0.374952, -0.043557, -0.045216, 0.113443, -0.377076, -0.235135, 0.121862, 0.121862, 0.121862, 0.120257, 0.126482, 0.126482, 0.126482, 0.20687, 0.125917, 0.125917, 0.125917, 0.120752, 0.121862, 0.121862, 0.121862, 0.120752, 0.125917, 0.125917, 0.125917, 0.11493, 0.11493, 0.115075, 0.115075, 0.126482, 0.126482, 0.126482, 0.120257]"
Cn1c(SCc2ccccc2)cc(=O)n(C)c1=O,"[-0.220282, -0.108363, 0.220722, -0.094468, -0.184255, 0.105129, -0.14894, -0.094334, -0.100346, -0.094334, -0.14894, -0.392114, 0.568188, -0.648222, -0.163393, -0.205024, 0.602846, -0.642092, 0.128581, 0.128581, 0.128581, 0.124173, 0.124173, 0.114726, 0.109936, 0.10624, 0.109936, 0.114726, 0.180228, 0.126114, 0.126114, 0.126114]"
CN(C(=O)c1snc(-c2ccccn2)c1N)c1ccccc1,"[-0.21331, -0.194827, 0.535283, -0.591741, -0.301668, 0.18397, -0.411448, 0.118364, 0.205997, -0.16967, -0.021584, -0.139348, 0.115708, -0.429911, 0.25944, -0.580032, 0.179095, -0.193585, -0.082754, -0.126871, -0.082754, -0.193585, 0.11287, 0.11287, 0.11287, 0.146922, 0.12837, 0.13318, 0.097302, 0.361328, 0.361328, 0.122133, 0.108235, 0.107458, 0.108235, 0.122133]"
O=C(NCc1ccco1)c1ccccc1I,"[-0.704328, 0.5631, -0.383867, -0.048905, 0.18974, -0.242553, -0.204409, 0.017617, -0.178116, -0.0756, -0.034771, -0.103345, -0.068958, -0.103345, -0.034771, -0.077048, 0.351091, 0.100119, 0.100119, 0.153687, 0.148701, 0.128641, 0.136436, 0.125673, 0.119416, 0.125673]"
CCC(C)C(NC(=O)c1ccccc1)C(=O)N(C)C1CC(O)C1,"[-0.325432, -0.111652, 0.048129, -0.372408, 0.014898, -0.405149, 0.56747, -0.675218, -0.044614, -0.121456, -0.090441, -0.093638, -0.090441, -0.121456, 0.460227, -0.635917, -0.124503, -0.23383, 0.148981, -0.288029, 0.28906, -0.650422, -0.288029, 0.100882, 0.100882, 0.100882, 0.070101, 0.070101, 0.067916, 0.111159, 0.111159, 0.111159, 0.082207, 0.33175, 0.119461, 0.111141, 0.108228, 0.111141, 0.119461, 0.12006, 0.12006, 0.12006, 0.05264, 0.108987, 0.108987, 0.047959, 0.419509, 0.108987, 0.108987]"
COC(=O)C(O)(Cc1ccccc1)c1ccccc1,"[-0.128681, -0.21994, 0.552737, -0.591666, 0.197653, -0.590563, -0.263664, 0.119288, -0.153669, -0.100734, -0.115366, -0.101388, -0.148144, 0.025697, -0.124391, -0.102791, -0.106865, -0.094403, -0.130323, 0.123242, 0.110194, 0.111932, 0.435565, 0.124026, 0.108837, 0.109942, 0.104772, 0.103095, 0.102972, 0.109798, 0.107756, 0.107171, 0.105389, 0.104754, 0.107768]"
N#CC(NC(=O)c1ccc(Oc2ccccc2)o1)C1CCOC1,"[-0.49885, 0.318159, 0.0936, -0.422789, 0.521495, -0.660462, 0.025605, -0.135143, -0.337482, 0.421852, -0.250628, 0.254996, -0.208366, -0.06995, -0.116642, -0.06995, -0.208366, -0.218182, -0.03868, -0.196921, 0.08297, -0.368466, 0.037837, 0.13159, 0.340666, 0.188503, 0.180261, 0.146055, 0.115293, 0.112833, 0.115293, 0.146055, 0.101364, 0.102658, 0.102658, 0.057341, 0.057341, 0.073226, 0.073226]"
O=C(NCc1ccco1)S(=O)(=O)c1ccccc1,"[-0.572236, 0.405788, -0.338447, -0.033069, 0.176066, -0.244657, -0.207792, 0.022675, -0.167889, 1.002109, -0.611109, -0.60947, -0.114034, -0.073722, -0.085098, -0.047777, -0.087332, -0.075321, 0.341538, 0.111697, 0.111697, 0.164503, 0.150885, 0.129333, 0.134252, 0.129248, 0.124661, 0.129248, 0.134252]"
N#Cc1nc2cccc(F)c2n1-c1ccccc1C(=O)[O-],"[-0.403375, 0.261765, 0.275731, -0.490338, 0.187999, -0.181698, -0.063947, -0.232048, 0.233136, -0.142259, -0.011811, -0.060243, 0.153681, -0.168766, -0.065969, -0.094858, -0.079772, -0.125044, 0.684149, -0.815511, -0.781181, 0.139875, 0.122518, 0.160117, 0.142485, 0.120547, 0.117686, 0.117132]"
Cc1ccc(C)c2c1OCCCC2(C[NH3+])[NH+]1CCOCC1,"[-0.358517, 0.059379, -0.126455, -0.164878, 0.135983, -0.39116, -0.165177, 0.163671, -0.283699, 0.065128, -0.158144, -0.237655, 0.189842, -0.054364, -0.42854, -0.074261, -0.093645, 0.037075, -0.331586, 0.037075, -0.093645, 0.120888, 0.120888, 0.120888, 0.119986, 0.113931, 0.129308, 0.129308, 0.129308, 0.074831, 0.074831, 0.097567, 0.097567, 0.12136, 0.12136, 0.134414, 0.134414, 0.398798, 0.398798, 0.398798, 0.318199, 0.133444, 0.133444, 0.096087, 0.096087, 0.096087, 0.096087, 0.133444, 0.133444]"
CCC(C)(CO)CNS(=O)(=O)c1c(F)cccc1Cl,"[-0.325787, -0.13178, 0.118006, -0.386232, 0.075553, -0.604477, -0.028661, -0.531658, 1.23717, -0.647555, -0.646574, -0.30223, 0.336292, -0.139237, -0.232552, 0.001555, -0.18258, 0.183251, -0.078141, 0.108788, 0.108788, 0.108788, 0.074622, 0.074622, 0.117388, 0.117388, 0.117388, 0.060244, 0.060244, 0.388375, 0.063121, 0.063121, 0.354074, 0.171741, 0.140787, 0.156157]"
Cc1ccc(C(C)N(C)S(=O)(=O)C(C)C(=O)[O-])s1,"[-0.362376, 0.102914, -0.209814, -0.14752, -0.017923, 0.156216, -0.388074, -0.290464, -0.213982, 1.171163, -0.649188, -0.649188, -0.248565, -0.320499, 0.724796, -0.794095, -0.800913, -0.020002, 0.128737, 0.128737, 0.128737, 0.136385, 0.130388, 0.064061, 0.119676, 0.119676, 0.119676, 0.110319, 0.110319, 0.110319, 0.158295, 0.13073, 0.13073, 0.13073]"
COCC1COCCC12CCN(C(=O)C1CC(F)(F)C1)CC2,"[-0.133309, -0.298565, 0.041703, -0.098703, 0.041703, -0.362604, 0.078363, -0.232238, 0.123315, -0.205031, -0.01833, -0.149168, 0.503676, -0.681838, -0.065211, -0.325066, 0.596273, -0.256353, -0.256353, -0.325066, -0.01833, -0.205031, 0.092674, 0.092674, 0.092674, 0.059078, 0.059078, 0.077533, 0.059078, 0.059078, 0.055001, 0.055001, 0.09797, 0.09797, 0.095268, 0.095268, 0.080561, 0.080561, 0.102575, 0.135617, 0.135617, 0.135617, 0.135617, 0.080561, 0.080561, 0.095268, 0.095268]"
Cc1nc(C)n(CCOc2ccc(C(=O)[O-])cc2)c1C,"[-0.369251, 0.152655, -0.666176, 0.340575, -0.422725, -0.076664, -0.057382, 0.035035, -0.263541, 0.272281, -0.231195, -0.070365, -0.106151, 0.696885, -0.837415, -0.838286, -0.070365, -0.231195, 0.074528, -0.374284, 0.120973, 0.120973, 0.120973, 0.143183, 0.143183, 0.143183, 0.107097, 0.107097, 0.081216, 0.081216, 0.13308, 0.109703, 0.109703, 0.13308, 0.129459, 0.129459, 0.129459]"
N#Cc1ncn(CCS(=O)c2cc(Cl)ccc2Cl)n1,"[-0.42178, 0.28369, 0.2677, -0.472181, 0.115314, 0.184901, -0.04811, -0.283471, 0.622844, -0.698711, -0.091742, -0.160082, 0.156723, -0.130064, -0.119277, -0.131026, 0.137574, -0.098895, -0.33654, 0.19735, 0.130252, 0.130252, 0.14526, 0.14526, 0.160557, 0.156644, 0.157559]"
CCC(CC)(NS(=O)(=O)N1CCC(C(C)(C)C)CC1)C(N)=O,"[-0.325525, -0.154529, 0.168664, -0.154529, -0.325525, -0.612184, 1.265723, -0.635938, -0.635938, -0.292721, -0.010124, -0.184307, -0.014526, 0.233271, -0.384429, -0.384429, -0.384429, -0.184307, -0.010124, 0.595745, -0.678425, -0.682606, 0.10658, 0.10658, 0.10658, 0.087799, 0.087799, 0.087799, 0.087799, 0.10658, 0.10658, 0.10658, 0.335301, 0.084349, 0.084349, 0.085168, 0.085168, 0.047937, 0.10582, 0.10582, 0.10582, 0.10582, 0.10582, 0.10582, 0.10582, 0.10582, 0.10582, 0.085168, 0.085168, 0.084349, 0.084349, 0.393414, 0.393414]"
COC(=O)C(c1ccc(OC)c(OC)c1)C1CC1,"[-0.126569, -0.260891, 0.627842, -0.606315, -0.175154, 0.085173, -0.150981, -0.216084, 0.139242, -0.193377, -0.135451, 0.158943, -0.240655, -0.121468, -0.267512, -0.017496, -0.233652, -0.24363, 0.120327, 0.108293, 0.110035, 0.111227, 0.106803, 0.131623, 0.112981, 0.101589, 0.101534, 0.093966, 0.100396, 0.094681, 0.137946, 0.083778, 0.114403, 0.116221, 0.117214, 0.115019]"
COC(=O)c1nnn(-c2ccccc2)c1C(C)(C)C,"[-0.13183, -0.236205, 0.616982, -0.585601, -0.073626, -0.270766, -0.183163, 0.089045, 0.129102, -0.160544, -0.076794, -0.086335, -0.075042, -0.15822, 0.081378, 0.233722, -0.389554, -0.390982, -0.383476, 0.11892, 0.11892, 0.11892, 0.140712, 0.11931, 0.115808, 0.11931, 0.140712, 0.117699, 0.117699, 0.117699, 0.117699, 0.117699, 0.117699, 0.117699, 0.117699, 0.117699]"
COC(=O)c1cc(=O)nc2n1C1OC(CO)C(O)C1O2,"[-0.135681, -0.217729, 0.568265, -0.516802, 0.134975, -0.314528, 0.641295, -0.659049, -0.614119, 0.571278, -0.184501, 0.215488, -0.363929, 0.11524, 0.062472, -0.625327, 0.152132, -0.617434, 0.048114, -0.250619, 0.122485, 0.122485, 0.122485, 0.184589, 0.096346, 0.084122, 0.074849, 0.074849, 0.443177, 0.092209, 0.454348, 0.118514]"
C[NH2+]C1(C(=O)OC)CCCc2cc(OC)ccc21,"[-0.202549, -0.192916, 0.096366, 0.54485, -0.543712, -0.225207, -0.129382, -0.205007, -0.105714, -0.180234, 0.124449, -0.301815, 0.287819, -0.242297, -0.128868, -0.223968, -0.099271, -0.088131, 0.136673, 0.136673, 0.136673, 0.363176, 0.363176, 0.120224, 0.120224, 0.120224, 0.118439, 0.118439, 0.083209, 0.083209, 0.101937, 0.101937, 0.133443, 0.108744, 0.108744, 0.108744, 0.135598, 0.116105]"
CCOC1CC([NH2+]CC2(OC)CCOCC2)C1(C)C,"[-0.363201, 0.113249, -0.318127, 0.134633, -0.27335, 0.097044, -0.199704, -0.119355, 0.288572, -0.331255, -0.130741, -0.269997, 0.075935, -0.323185, 0.075935, -0.269997, 0.12544, -0.38864, -0.38864, 0.113884, 0.113884, 0.113884, 0.05137, 0.05137, 0.053436, 0.124572, 0.124572, 0.101591, 0.301511, 0.301511, 0.131067, 0.131067, 0.100823, 0.100823, 0.100823, 0.11152, 0.11152, 0.071792, 0.071792, 0.071792, 0.071792, 0.11152, 0.11152, 0.119325, 0.119325, 0.119325, 0.119325, 0.119325, 0.119325]"
OC(Cn1cc[nH+]c1-c1cc2n(n1)CC[NH2+]C2)c1ccccn1,"[-0.605121, 0.179146, -0.118557, 0.034287, -0.099491, -0.019729, -0.218149, 0.247576, 0.075059, -0.287612, 0.11317, 0.137857, -0.355538, -0.085817, -0.036811, -0.176881, -0.075203, 0.165848, -0.176488, -0.018321, -0.157818, 0.103314, -0.397805, 0.408964, 0.08189, 0.129918, 0.129918, 0.194201, 0.17712, 0.398703, 0.191253, 0.123697, 0.123697, 0.138505, 0.138505, 0.367011, 0.367011, 0.155156, 0.155156, 0.134503, 0.12386, 0.136041, 0.097973]"
Cc1ccccc1C1(C)Nc2ccccc2C(=O)N1C,"[-0.374451, 0.135247, -0.164968, -0.089155, -0.114765, -0.113176, -0.06877, 0.369901, -0.444907, -0.445601, 0.258213, -0.22293, -0.051374, -0.158331, -0.074859, -0.18689, 0.517038, -0.692763, -0.187848, -0.203442, 0.119327, 0.119327, 0.119327, 0.109673, 0.105347, 0.109414, 0.10428, 0.13238, 0.13238, 0.13238, 0.344079, 0.130239, 0.106669, 0.10636, 0.104101, 0.11285, 0.11285, 0.11285]"
S=c1scc(C[NH+]2CCCCC2)n1-c1c(F)cccc1F,"[-0.562095, 0.174726, 0.170149, -0.261433, 0.141442, -0.118417, -0.003843, -0.034946, -0.151845, -0.126243, -0.152866, -0.038656, -0.04583, -0.086211, 0.261061, -0.124588, -0.237364, -0.008445, -0.242181, 0.255168, -0.125974, 0.229979, 0.127551, 0.171295, 0.332232, 0.123657, 0.122725, 0.087365, 0.099496, 0.078429, 0.078205, 0.105316, 0.084373, 0.126928, 0.085033, 0.16196, 0.136004, 0.167845]"
Cc1cc(C)c2c(c1)C([NH2+]C1CC1)CC(C)S2(=O)=O,"[-0.380798, 0.214051, -0.224945, 0.197947, -0.391493, -0.227217, 0.066445, -0.223528, 0.090076, -0.222318, 0.099813, -0.252971, -0.252971, -0.224866, -0.076756, -0.342615, 1.122794, -0.671886, -0.671886, 0.128803, 0.128803, 0.128803, 0.132636, 0.130653, 0.130653, 0.130653, 0.147324, 0.138403, 0.362428, 0.362428, 0.103642, 0.137532, 0.137532, 0.137532, 0.137532, 0.127998, 0.127998, 0.151375, 0.130134, 0.130134, 0.130134]"
O=C([O-])Cc1coc(NC(=O)CSc2nc3ccccc3s2)n1,"[-0.825271, 0.753856, -0.844931, -0.322806, 0.206029, -0.100978, -0.203261, 0.573039, -0.461122, 0.654368, -0.599588, -0.317468, 0.013697, 0.143349, -0.420856, 0.185984, -0.164409, -0.096877, -0.102607, -0.125899, -0.017597, 0.017984, -0.605739, 0.129261, 0.129261, 0.155989, 0.399785, 0.178947, 0.178947, 0.131826, 0.113484, 0.11482, 0.128781]"
CCOc1ccc(CC(=O)[C@@H]2C(=N)CCCC2=O)cc1OCC,"[-0.361909, 0.117022, -0.235076, 0.13774, -0.223543, -0.166338, 0.108946, -0.318216, 0.549483, -0.504556, -0.340406, 0.412298, -0.748902, -0.235318, -0.10174, -0.279008, 0.535744, -0.554031, -0.26773, 0.15335, -0.285404, 0.123666, -0.373954, 0.115106, 0.117436, 0.11431, 0.062706, 0.064814, 0.128553, 0.123809, 0.152393, 0.146246, 0.195704, 0.3527, 0.108992, 0.120382, 0.08117, 0.094909, 0.141422, 0.139098, 0.138081, 0.063006, 0.054973, 0.11319, 0.116758, 0.112125]"
[O-][n+]1onc(OCC[NH+](C)C)c1-c1ccccc1,"[-0.450129, 0.41024, -0.033945, -0.346533, 0.318426, -0.198249, 0.029248, -0.090462, 0.080879, -0.250012, -0.247194, -0.065497, 0.067236, -0.12658, -0.091542, -0.0865, -0.089726, -0.129052, 0.124784, 0.110137, 0.147622, 0.141744, 0.305673, 0.144132, 0.154139, 0.148806, 0.156201, 0.141826, 0.144249, 0.117049, 0.117645, 0.114247, 0.116721, 0.114416]"
COc1ccc(-c2ccc(CC#N)c(C)n2)cc1OC,"[-0.139262, -0.189305, 0.15235, -0.214857, -0.132896, 0.013394, 0.237377, -0.188631, -0.085086, 0.006214, -0.224937, 0.394167, -0.561373, 0.281467, -0.407315, -0.479921, -0.242984, 0.153179, -0.246205, -0.124698, 0.10246, 0.10246, 0.10246, 0.131378, 0.108786, 0.134141, 0.133525, 0.172939, 0.172939, 0.132291, 0.132291, 0.132291, 0.133983, 0.10246, 0.10246, 0.10246]"
CNC(=O)N1CC2CN(C(=O)NC)CC(C1)C2(F)F,"[-0.146596, -0.416623, 0.628389, -0.724428, -0.273586, -0.039771, -0.154757, -0.039771, -0.273586, 0.628389, -0.724428, -0.416623, -0.146596, -0.039771, -0.154757, -0.039771, 0.518262, -0.225523, -0.225523, 0.098413, 0.098413, 0.098413, 0.350356, 0.093355, 0.093355, 0.114522, 0.093355, 0.093355, 0.350356, 0.098413, 0.098413, 0.098413, 0.093355, 0.093355, 0.114522, 0.093355, 0.093355]"
COc1cc(OC)cc(-c2nnc(CCC#N)o2)c1,"[-0.132068, -0.232349, 0.303885, -0.363209, 0.303885, -0.232349, -0.132068, -0.278539, 0.037465, 0.360959, -0.351361, -0.372224, 0.424451, -0.223862, -0.169491, 0.39542, -0.556764, -0.214484, -0.278539, 0.110709, 0.110709, 0.110709, 0.149604, 0.110709, 0.110709, 0.110709, 0.137746, 0.150921, 0.150921, 0.160024, 0.160024, 0.137746]"
SCc1ccc(C(=O)Nn2c(=O)c3c(nc2C)cccc3)cc1,"[-0.298422, -0.142619, 0.117875, -0.13871, -0.095034, -0.06388, 0.545973, -0.61286, -0.335164, -0.043959, 0.491659, -0.597469, -0.136112, 0.248337, -0.545159, 0.434066, -0.442831, -0.168268, -0.051536, -0.098675, -0.076388, -0.095931, -0.147803, 0.182613, 0.132005, 0.114262, 0.123232, 0.120305, 0.372914, 0.159475, 0.158716, 0.155841, 0.127274, 0.122316, 0.118827, 0.118329, 0.121222, 0.125579]"
O=C([O-])c1cccc2[nH]c(=O)n(CC(F)(F)F)c12,"[-0.792866, 0.7048, -0.825144, -0.122025, -0.136922, -0.104296, -0.19327, 0.1568, -0.41773, 0.622305, -0.679338, -0.152798, -0.207704, 0.785248, -0.26012, -0.264081, -0.249145, 0.074238, 0.110266, 0.111531, 0.138836, 0.396217, 0.147066, 0.158128]"
OCC(O)C1[NH2+]CCc2c(Br)ccc(O)c21,"[-0.604356, 0.035576, 0.152744, -0.600704, 0.075551, -0.208817, 0.00405, -0.183296, 0.045165, 0.020884, -0.142479, -0.108802, -0.24152, 0.304721, -0.541089, -0.123786, 0.446955, 0.074993, 0.074993, 0.053076, 0.421885, 0.107914, 0.364422, 0.364422, 0.114404, 0.114404, 0.10945, 0.10945, 0.129174, 0.154423, 0.476193]"
Cc1nc(SCCC(C)(C)C)sc1CC(=O)[O-],"[-0.377132, 0.210442, -0.519134, 0.101821, -0.107805, -0.110057, -0.180173, 0.266078, -0.38578, -0.384146, -0.386503, -0.031363, -0.052717, -0.290971, 0.713807, -0.805355, -0.624876, 0.124007, 0.124007, 0.124007, 0.094233, 0.094233, 0.079536, 0.079536, 0.106951, 0.106951, 0.106951, 0.106951, 0.106951, 0.106951, 0.106951, 0.106951, 0.106951, 0.140871, 0.140871]"
Cc1cc(C)c(N2CCCS2(=O)=O)c(Cl)c1,"[-0.37598, 0.195922, -0.228699, 0.124679, -0.373572, 0.043767, -0.325957, -0.013416, -0.118892, -0.317064, 1.227874, -0.670112, -0.670112, 0.101749, -0.124953, -0.236675, 0.124469, 0.124469, 0.124469, 0.123493, 0.124931, 0.124931, 0.124931, 0.08396, 0.08396, 0.107953, 0.107953, 0.184256, 0.184256, 0.137415]"
O=C1O[C@@](C(=O)C2=C(O)[C@@H](OC)CCC2=C)(C)NC(=O)CC[C@@H]1[NH3+],"[-0.561258, 0.595401, -0.353551, 0.400583, 0.402259, -0.510005, -0.254047, 0.295137, -0.429565, 0.103342, -0.289744, -0.138955, -0.18414, -0.158228, 0.154016, -0.43627, -0.484255, -0.486469, 0.645414, -0.690241, -0.280679, -0.154306, 0.042532, -0.45136, 0.426039, 0.102343, 0.100954, 0.112509, 0.09236, 0.093822, 0.101604, 0.092823, 0.098213, 0.146282, 0.14541, 0.160993, 0.157892, 0.156694, 0.346093, 0.132427, 0.149408, 0.115505, 0.141538, 0.143917, 0.402954, 0.408468, 0.396142]"
O=C1OC(C(C)C)C23OC2C2OC(=O)C4(C)C2C(C)(C3=C1)CC(O)C4,"[-0.647019, 0.661207, -0.295402, 0.096792, 0.070936, -0.365543, -0.353341, 0.103941, -0.327814, 0.038327, 0.171175, -0.332136, 0.613164, -0.581582, 0.04975, -0.379816, -0.151016, 0.149586, -0.387288, 0.079572, -0.322053, -0.266318, 0.275759, -0.653261, -0.236012, 0.086784, 0.062296, 0.115241, 0.105015, 0.111129, 0.108531, 0.100222, 0.112072, 0.135401, 0.083605, 0.131027, 0.137442, 0.131804, 0.104087, 0.128112, 0.136793, 0.121556, 0.186186, 0.111492, 0.100368, 0.032436, 0.441276, 0.102311, 0.103208]"
O=c1c2ccccc2nc2n1-n1cc3ccccc3c1C2,"[-0.582431, 0.50307, -0.137683, -0.078588, -0.097651, -0.054869, -0.166294, 0.239529, -0.495427, 0.390096, -0.101634, 0.149583, -0.196898, 0.009282, -0.136797, -0.125928, -0.116598, -0.13721, -0.03911, 0.031957, -0.271369, 0.11964, 0.123639, 0.123007, 0.133902, 0.152228, 0.114227, 0.102037, 0.102705, 0.114201, 0.164283, 0.165102]"
COc1ccc2c(c1)=CC(C1N=C3CC(C)(C)CNC(=O)C3[NH2+]1)N=2,"[-0.137167, -0.233477, 0.258917, -0.137788, -0.144823, 0.258113, 0.052456, -0.284176, -0.191794, 0.068829, 0.241522, -0.453524, 0.305461, -0.279315, 0.213835, -0.396033, -0.396033, -0.052575, -0.370825, 0.544197, -0.648281, -0.050275, -0.266718, -0.539575, 0.111205, 0.111205, 0.111205, 0.142727, 0.136682, 0.146292, 0.165265, 0.132408, 0.131883, 0.133661, 0.133661, 0.116925, 0.116925, 0.116925, 0.116925, 0.116925, 0.116925, 0.099891, 0.099891, 0.370259, 0.172547, 0.369359, 0.369359]"
O=C1CC(c2ccco2)CC2=Nc3ccccc3N=CC12,"[-0.533632, 0.550881, -0.304891, 0.003162, 0.195746, -0.263866, -0.204472, 0.006376, -0.188093, -0.263793, 0.339735, -0.448237, 0.159757, -0.157619, -0.08406, -0.090023, -0.151138, 0.149793, -0.420331, 0.186165, -0.237907, 0.124321, 0.148132, 0.097611, 0.161331, 0.147109, 0.126215, 0.122228, 0.104723, 0.113532, 0.115625, 0.11612, 0.113643, 0.073971, 0.191889]"
ClCCN(c1csc(C([O-])=O)c1)CCCl,"[-0.221408, -0.058434, -0.04409, -0.170248, 0.172699, -0.301443, 0.079603, -0.136935, 0.70637, -0.824975, -0.812628, -0.204187, -0.039744, -0.05105, -0.215747, 0.10061, 0.12065, 0.079345, 0.090729, 0.169959, 0.136588, 0.082557, 0.098948, 0.124567, 0.118263]"
O=C(NC=C1CN2CC=CC=C2N1)c1n[nH]c2ccccc12,"[-0.690774, 0.523349, -0.312893, -0.14268, 0.131844, -0.070973, -0.199172, 0.024884, -0.223914, -0.095648, -0.407704, 0.319068, -0.387676, -0.014039, -0.247265, -0.132711, 0.154055, -0.184562, -0.087223, -0.114441, -0.115778, -0.042572, 0.343234, 0.099249, 0.093174, 0.093174, 0.062507, 0.062507, 0.10736, 0.111144, 0.139016, 0.360507, 0.371352, 0.138499, 0.111579, 0.111165, 0.112358]"
O=C1N([C@@H]2C(C)(C)[N@H+]3[C@@H]([C@@H](O)CCC3)C[C@@H]2O)CNc2c1cccc2,"[-0.655436, 0.503466, -0.200159, -0.022702, 0.283711, -0.421755, -0.426032, -0.105242, 0.063218, 0.217802, -0.63886, -0.214417, -0.142026, -0.039198, -0.268311, 0.219581, -0.551675, 0.121068, -0.44238, 0.242583, -0.178477, -0.072133, -0.154345, -0.052226, -0.22241, 0.102172, 0.130493, 0.126362, 0.139601, 0.140565, 0.137471, 0.135994, 0.33173, 0.096036, 0.04738, 0.452946, 0.093645, 0.09832, 0.095948, 0.103544, 0.117399, 0.123366, 0.116969, 0.118102, 0.046723, 0.438597, 0.099147, 0.040157, 0.362213, 0.107348, 0.109661, 0.111974, 0.132494]"
CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O,"[-0.363105, 0.124669, -0.294929, 0.595044, -0.624117, -0.317572, 0.049351, 0.163926, -0.37277, -0.242174, 0.268368, -0.398628, 0.434554, -0.442018, -0.088877, -0.148033, -0.122581, -0.189661, 0.06839, -0.47789, 0.598626, -0.686698, 0.117235, 0.117235, 0.117235, 0.066273, 0.066273, 0.144158, 0.144158, 0.144158, 0.327435, 0.140673, 0.140673, 0.140673, 0.139476, 0.130873, 0.163626, 0.365969]"
CN1c2ccc(N)cc2NCC12CC(C)(C)[NH2+]C(C)(C)C2,"[-0.226612, -0.223743, 0.039708, -0.18679, -0.28775, 0.284571, -0.745502, -0.361355, 0.170351, -0.399334, -0.058123, 0.217601, -0.299461, 0.36815, -0.428287, -0.428287, -0.338938, 0.36815, -0.428287, -0.428287, -0.299461, 0.107872, 0.107872, 0.107872, 0.11551, 0.124887, 0.350245, 0.350245, 0.146122, 0.323702, 0.084353, 0.084353, 0.109049, 0.109049, 0.135845, 0.135845, 0.135845, 0.135845, 0.135845, 0.135845, 0.361158, 0.361158, 0.135845, 0.135845, 0.135845, 0.135845, 0.135845, 0.135845, 0.109049, 0.109049]"
C=C(C)COc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OC,"[-0.431278, 0.175698, -0.380416, 0.010991, -0.213714, 0.160884, -0.219072, -0.108361, -0.002119, 0.306602, -0.469443, 0.591231, -0.699453, -0.186277, -0.064146, -0.132247, -0.041683, -0.213887, 0.270834, -0.310736, -0.234959, 0.148757, -0.268241, -0.132735, 0.140461, 0.140461, 0.122646, 0.122646, 0.122646, 0.090269, 0.090269, 0.136548, 0.118067, 0.052248, 0.372206, 0.117078, 0.116571, 0.114437, 0.144808, 0.144455, 0.099318, 0.099318, 0.099318]"
Cc1nnc(N(C)C2CCC[NH+](C)C2)c(C[NH3+])c1C,"[-0.400821, 0.244092, -0.314931, -0.260318, 0.251779, -0.218937, -0.233125, 0.090129, -0.193541, -0.142365, -0.042365, 0.046365, -0.242423, -0.107413, -0.057507, 0.007959, -0.407728, 0.097698, -0.382107, 0.137531, 0.137531, 0.137531, 0.117812, 0.117812, 0.117812, 0.090092, 0.084061, 0.084061, 0.099146, 0.099146, 0.114407, 0.114407, 0.340142, 0.142437, 0.142437, 0.142437, 0.122785, 0.122785, 0.133552, 0.133552, 0.370552, 0.370552, 0.370552, 0.140809, 0.140809, 0.140809]"
CCn1ncnc1C[NH+](C)C(C)Cc1cc(C)ccn1,"[-0.35568, -0.003419, 0.121311, -0.412861, 0.169026, -0.508831, 0.258274, -0.133518, 0.009801, -0.258564, 0.17454, -0.400645, -0.270668, 0.286715, -0.265097, 0.223631, -0.381931, -0.220028, 0.110169, -0.465858, 0.122734, 0.122734, 0.122734, 0.106662, 0.106662, 0.14784, 0.158801, 0.158801, 0.32353, 0.15396, 0.15396, 0.15396, 0.102185, 0.135533, 0.135533, 0.135533, 0.118361, 0.118361, 0.138496, 0.12849, 0.12849, 0.12849, 0.131413, 0.090372]"
Cc1ccc(S(=O)(=O)NC(=O)n2ccc(=O)[nH]c2=O)cc1,"[-0.392361, 0.210219, -0.152564, -0.056782, -0.149363, 1.206648, -0.587723, -0.581309, -0.5986, 0.738373, -0.59968, -0.278283, 0.129196, -0.350884, 0.630193, -0.655256, -0.477595, 0.703036, -0.651301, -0.05574, -0.149273, 0.136958, 0.130905, 0.130952, 0.136046, 0.136814, 0.41008, 0.160659, 0.187041, 0.421162, 0.132689, 0.135743]"
Cc1c(N(C)C(=O)C[NH2+]C(C)C)c2ccccc2n1C,"[-0.382163, 0.127901, -0.058498, -0.080566, -0.235113, 0.511592, -0.642882, -0.158706, -0.197388, 0.242853, -0.402382, -0.402382, -0.071834, -0.135844, -0.139275, -0.115714, -0.194352, 0.102158, -0.020199, -0.215238, 0.137088, 0.137088, 0.137088, 0.124326, 0.124326, 0.124326, 0.158264, 0.158264, 0.35239, 0.35239, 0.080715, 0.129403, 0.129403, 0.129403, 0.129403, 0.129403, 0.129403, 0.111517, 0.104791, 0.105638, 0.123261, 0.120048, 0.120048, 0.120048]"
CCc1oc(C(=O)OC)cc1Cn1cc(Cl)c(=O)[nH]c1=O,"[-0.314325, -0.158324, 0.233886, -0.182569, 0.025262, 0.566753, -0.614871, -0.253449, -0.117936, -0.184996, -0.076975, -0.035596, -0.105892, 0.037101, -0.094598, -0.079208, 0.564664, -0.639468, -0.453224, 0.657283, -0.658143, 0.109453, 0.109453, 0.109453, 0.114395, 0.114395, 0.113314, 0.113314, 0.113314, 0.177376, 0.121452, 0.121452, 0.159576, 0.407676]"
CC1CN(C(=O)c2ccccc2C(=O)c2ncc[nH]2)CC(C)O1,"[-0.394413, 0.223686, -0.110285, -0.15701, 0.480079, -0.633174, -0.060593, -0.108522, -0.069882, -0.082261, -0.10102, -0.04913, 0.379031, -0.50363, 0.183911, -0.479332, -0.023466, -0.019451, -0.225099, -0.110285, 0.223686, -0.394413, -0.377147, 0.124182, 0.124182, 0.124182, 0.042321, 0.104438, 0.104438, 0.130679, 0.122188, 0.121102, 0.131821, 0.131851, 0.156889, 0.366706, 0.104438, 0.104438, 0.042321, 0.124182, 0.124182, 0.124182]"
O=C1COc2c(cc(Cl)cc2C(F)(F)F)N1,"[-0.657624, 0.589152, -0.089536, -0.201703, 0.168472, 0.151036, -0.228608, 0.152512, -0.134356, -0.172276, -0.212553, 0.775569, -0.242363, -0.256879, -0.256802, -0.382071, 0.142877, 0.133171, 0.176635, 0.151956, 0.39339]"
Fc1c(=O)n(C2OCc3c(cccc3)NC2)c(=O)[nH]c1,"[-0.122772, 0.032553, 0.468398, -0.577709, -0.290677, 0.284049, -0.347945, 0.042885, -0.045649, 0.188068, -0.205096, -0.091055, -0.128718, -0.139079, -0.449212, -0.072742, 0.663965, -0.657647, -0.348059, 0.015697, 0.054341, 0.070695, 0.092118, 0.126259, 0.108255, 0.10529, 0.110193, 0.312756, 0.081962, 0.111772, 0.412672, 0.194431]"
CNc1nc2c(c3nn(CC(=O)[O-])c(=O)n13)CCC2,"[-0.157898, -0.32858, 0.525238, -0.595426, 0.267886, -0.141106, 0.299712, -0.49033, -0.009744, -0.201133, 0.715423, -0.826662, -0.773231, 0.573865, -0.614169, -0.257065, -0.128517, -0.106691, -0.197754, 0.106722, 0.106722, 0.106722, 0.343796, 0.13485, 0.13485, 0.080067, 0.080067, 0.075538, 0.075538, 0.100654, 0.100654]"
COc1c(Br)cc(Cl)cc1NC(=O)C(C)C[NH3+],"[-0.129435, -0.240167, 0.096848, 0.033616, -0.07626, -0.224285, 0.176205, -0.124813, -0.255991, 0.194707, -0.401502, 0.577292, -0.589859, -0.098543, -0.357863, 0.033592, -0.444124, 0.104883, 0.104883, 0.104883, 0.157113, 0.142252, 0.332976, 0.127318, 0.123154, 0.123154, 0.123154, 0.09404, 0.09404, 0.399577, 0.399577, 0.399577]"
Cc1ccccc1-n1nccc1NS(=O)(=O)c1c(F)cccc1F,"[-0.37233, 0.112044, -0.158424, -0.079314, -0.098539, -0.153432, 0.062533, 0.050744, -0.454576, 0.033194, -0.367845, 0.307842, -0.540439, 1.241806, -0.576492, -0.576492, -0.37421, 0.346349, -0.135795, -0.250455, 0.019573, -0.250455, 0.346349, -0.135795, 0.12649, 0.12649, 0.12649, 0.119604, 0.113148, 0.115953, 0.136572, 0.132573, 0.166838, 0.363404, 0.17187, 0.13286, 0.17187]"
O=C1O[C@H]2C[C@]13[C@@H]([C@]1(C(=O)O[C@H](c4cocc4)C1)C(=C)CC3)CC2,"[-0.579615, 0.601277, -0.349798, 0.214161, -0.256835, -0.002671, -0.037699, -0.038099, 0.599277, -0.593455, -0.319517, 0.218696, -0.04399, -0.034985, -0.141655, 0.025699, -0.256313, -0.243447, 0.131803, -0.406257, -0.167254, -0.156394, -0.169318, -0.19616, 0.074328, 0.120799, 0.120799, 0.09026, 0.082015, 0.136775, 0.128925, 0.160253, 0.114492, 0.114492, 0.144386, 0.144386, 0.096573, 0.096573, 0.096574, 0.096574, 0.091672, 0.091672, 0.100501, 0.100501]"
Clc1ccc(/C=C(/C(=O)OC)CSC#N)cc1,"[-0.150104, 0.151247, -0.155692, -0.11787, 0.084997, -0.056187, -0.078708, 0.590378, -0.595281, -0.25028, -0.128645, -0.169542, 0.065488, 0.251214, -0.471299, -0.11787, -0.155692, 0.1408, 0.124857, 0.143148, 0.114863, 0.114863, 0.114863, 0.142395, 0.142395, 0.124857, 0.1408]"
NC(=[NH2+])c1ccc(-c2ccc3c(c2)CCCC3)[nH]c1=O,"[-0.641797, 0.562018, -0.640181, -0.2481, 0.006014, -0.250176, 0.268919, -0.002222, -0.133744, -0.147569, 0.070965, 0.06799, -0.175245, -0.164494, -0.121104, -0.121953, -0.164419, -0.333826, 0.552969, -0.677679, 0.404543, 0.404543, 0.408098, 0.408098, 0.158793, 0.151405, 0.124849, 0.115358, 0.114727, 0.086118, 0.086118, 0.072058, 0.072058, 0.072058, 0.072058, 0.086081, 0.086081, 0.370592]"
C=C(Cc1ccccc1)c1nc(C)c(CCO)s1,"[-0.323626, 0.095973, -0.213664, 0.116348, -0.155128, -0.097917, -0.113872, -0.097917, -0.155128, 0.148091, -0.464272, 0.222054, -0.378053, -0.05084, -0.180954, 0.137435, -0.640604, 0.005234, 0.135195, 0.135195, 0.102047, 0.102047, 0.111403, 0.104825, 0.106405, 0.104825, 0.111403, 0.128524, 0.128524, 0.128524, 0.104484, 0.104484, 0.049798, 0.049798, 0.439359]"
COc1cc(N2CCCC3(CCC(=O)N3C)C2)ncn1,"[-0.128792, -0.231196, 0.480657, -0.431053, 0.389828, -0.15553, -0.031308, -0.140181, -0.208253, 0.207631, -0.183402, -0.25752, 0.549867, -0.718566, -0.156095, -0.203559, -0.108427, -0.497833, 0.302039, -0.565541, 0.107964, 0.107964, 0.107964, 0.173417, 0.089199, 0.089199, 0.084308, 0.084308, 0.094606, 0.094606, 0.09645, 0.09645, 0.127093, 0.127093, 0.111979, 0.111979, 0.111979, 0.090191, 0.090191, 0.090295]"
CNC(=O)n1ccc(-c2sc(SC)c3c2CC(C)(C)CC3=O)n1,"[-0.147597, -0.383291, 0.62971, -0.682897, 0.038378, -0.038103, -0.245447, 0.199023, -0.092133, 0.068181, -0.016664, 0.003064, -0.343767, -0.160017, 0.080451, -0.220925, 0.24548, -0.387207, -0.387207, -0.325342, 0.509379, -0.575708, -0.397543, 0.109658, 0.109658, 0.109658, 0.371986, 0.173345, 0.164325, 0.149099, 0.149099, 0.149099, 0.105225, 0.105225, 0.112053, 0.112053, 0.112053, 0.112053, 0.112053, 0.112053, 0.130744, 0.130744]"
s1c2c(nc1C1=CC(=O)C=CC1(OC)OC)cccc2,"[0.02892, -0.009068, 0.185077, -0.414046, 0.183409, -0.011781, -0.205463, 0.505258, -0.559925, -0.205953, -0.124895, 0.391271, -0.302902, -0.128312, -0.302902, -0.128312, -0.154004, -0.090367, -0.086166, -0.130306, 0.140444, 0.150661, 0.157025, 0.102833, 0.102833, 0.102833, 0.102833, 0.102833, 0.102833, 0.132116, 0.112353, 0.119267, 0.131606]"
CCOC(=O)C=c1sc(=C(C#N)C(C)=O)[nH]c1=O,"[-0.366082, 0.123283, -0.276117, 0.63391, -0.58251, -0.228341, -0.025374, 0.074787, 0.205181, -0.232664, 0.342224, -0.499568, 0.582578, -0.503817, -0.529005, -0.365077, 0.574261, -0.532416, 0.120548, 0.120548, 0.120548, 0.076013, 0.076013, 0.181021, 0.171055, 0.171055, 0.171055, 0.396889]"
CC(C)c1c(N)nc(C2([NH3+])CCCCC2)[nH]c1=O,"[-0.36203, 0.140171, -0.36203, -0.307527, 0.442574, -0.652438, -0.524918, 0.354704, 0.219885, -0.483709, -0.213868, -0.121585, -0.120432, -0.121585, -0.213868, -0.409251, 0.553269, -0.684914, 0.102174, 0.102174, 0.102174, 0.060346, 0.102174, 0.102174, 0.102174, 0.377061, 0.377061, 0.39368, 0.39368, 0.39368, 0.113435, 0.113435, 0.081399, 0.081399, 0.068765, 0.068765, 0.081399, 0.081399, 0.113435, 0.113435, 0.342139]"
CC(=O)C1C2C3COC(O3)C(=O)C2C2C=CC3C=CC=CC3[NH+]12,"[-0.512939, 0.536621, -0.509691, -0.058453, -0.091994, 0.152843, -0.00837, -0.337202, 0.226107, -0.344675, 0.429623, -0.468184, -0.171846, 0.123287, -0.168517, -0.121598, -0.007536, -0.109178, -0.124274, -0.073199, -0.172924, 0.093627, -0.088604, 0.183306, 0.183306, 0.183306, 0.157374, 0.116606, 0.111778, 0.096859, 0.096859, 0.108923, 0.157971, 0.137858, 0.130611, 0.122655, 0.112894, 0.115114, 0.115773, 0.119535, 0.117265, 0.125064, 0.314018]"
Cc1ccc(C(=O)Nc2c(N3CCOCC3)nc(N)[nH]c2=O)cc1,"[-0.380022, 0.173532, -0.157807, -0.100818, -0.07083, 0.550373, -0.680974, -0.379037, -0.160899, 0.321113, -0.129858, -0.061581, 0.050096, -0.358999, 0.050096, -0.061581, -0.628736, 0.632599, -0.695775, -0.458226, 0.522638, -0.713457, -0.100818, -0.157807, 0.121951, 0.121951, 0.121951, 0.116748, 0.114677, 0.345031, 0.08663, 0.08663, 0.073803, 0.073803, 0.073803, 0.073803, 0.08663, 0.08663, 0.39749, 0.39749, 0.386327, 0.114677, 0.116748]"
CCC(C)C12CN(C(C)=O)CC(C)(CN(C(C)=O)C1)C2=O,"[-0.32261, -0.112179, 0.03867, -0.373055, -0.038656, -0.080793, -0.16391, 0.596917, -0.483758, -0.679478, -0.076619, 0.047109, -0.379494, -0.076619, -0.16391, 0.596917, -0.483758, -0.679478, -0.080793, 0.413085, -0.449593, 0.101188, 0.101188, 0.101188, 0.074551, 0.074551, 0.057728, 0.106367, 0.106367, 0.106367, 0.09878, 0.09878, 0.159283, 0.159283, 0.159283, 0.10288, 0.10288, 0.120057, 0.120057, 0.120057, 0.10288, 0.10288, 0.159283, 0.159283, 0.159283, 0.09878, 0.09878]"
CN(C)c1ccc2[nH]c3c(C(=O)[O-])cc(=O)c(=O)c=3oc2c1,"[-0.231367, -0.038333, -0.229901, 0.212267, -0.217182, -0.131489, 0.085966, -0.207601, 0.184667, -0.074841, 0.683321, -0.788221, -0.743835, -0.174079, 0.386962, -0.5379, 0.210933, -0.666149, -0.038418, -0.192016, 0.223854, -0.318449, 0.103198, 0.124197, 0.111184, 0.121951, 0.115102, 0.103917, 0.130509, 0.153247, 0.341474, 0.143043, 0.153988]"
O=c1[nH]nc(COc2ccccc2)c2nnn(Cc3ccccc3)c12,"[-0.61753, 0.499428, -0.186481, -0.230764, 0.139497, 0.012732, -0.27946, 0.267408, -0.235934, -0.068851, -0.147024, -0.068851, -0.235934, 0.080631, -0.28371, -0.117997, 0.172966, -0.105325, 0.06672, -0.142279, -0.092773, -0.097311, -0.092773, -0.142279, -0.063418, 0.376247, 0.100613, 0.100613, 0.131266, 0.107467, 0.105663, 0.107467, 0.131266, 0.131261, 0.131261, 0.110194, 0.109536, 0.106731, 0.109536, 0.110194]"
N#Cc1csc(CCNC(=O)c2ccccc2)n1,"[-0.481818, 0.308318, 0.159859, -0.213354, 0.126446, 0.225208, -0.2199, 0.060514, -0.400536, 0.550192, -0.690968, -0.059424, -0.10989, -0.09391, -0.084907, -0.09391, -0.10989, -0.420967, 0.219154, 0.132017, 0.132017, 0.071811, 0.071811, 0.345751, 0.118928, 0.113497, 0.111525, 0.113497, 0.118928]"
Nc1ccc(Cl)n2c(-c3ccccc3F)nnc12,"[-0.658821, 0.227999, -0.205927, -0.184293, 0.175984, -0.086614, -0.067727, 0.2486, -0.130142, -0.086882, -0.118351, -0.04588, -0.230134, 0.267137, -0.153526, -0.349705, -0.3664, 0.193217, 0.369704, 0.369704, 0.15365, 0.164064, 0.124784, 0.117864, 0.114957, 0.156739]"
O=C1C2=C3[C@](O)(C1)CC[C@H]1[C@@]4(C)[C@@]3(C(=O)[C@H]3[C@H](C)C[N@H+]([C@@H]4C3)C1)CC2,"[-0.585316, 0.501268, -0.074626, 0.026025, 0.335904, -0.612825, -0.376101, -0.226254, -0.151572, -0.044838, 0.082733, -0.403288, -0.039819, 0.443981, -0.522599, -0.126329, 0.051879, -0.365103, -0.09078, 0.014145, 0.074158, -0.217981, -0.077561, -0.160749, -0.134759, 0.444238, 0.139203, 0.14196, 0.1105, 0.102179, 0.069052, 0.096856, 0.09026, 0.117913, 0.116822, 0.126393, 0.11641, 0.06124, 0.116801, 0.119626, 0.118506, 0.119053, 0.125312, 0.343638, 0.111864, 0.118431, 0.122219, 0.118327, 0.116709, 0.109868, 0.104231, 0.099029, 0.103765]"
Cn1cnc(S(=O)(=O)Oc2ccccc2Cl)c1Cl,"[-0.250571, 0.060508, 0.130485, -0.422114, -0.130265, 1.231756, -0.606299, -0.579363, -0.381698, 0.215909, -0.182648, -0.078813, -0.086056, -0.145148, 0.046169, -0.092264, 0.148999, -6.6e-05, 0.144002, 0.144002, 0.144002, 0.175788, 0.137067, 0.117624, 0.121168, 0.13783]"
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C)c1=O,"[-0.341244, -0.078397, 0.038676, -0.203623, 0.319326, -0.303124, 0.222145, -0.618546, 0.110432, 0.056137, -0.638703, -0.368499, 0.607072, -0.659824, -0.180654, -0.200566, 0.506394, -0.625299, 0.123831, 0.123831, 0.123831, 0.123319, 0.069755, 0.135779, 0.135779, 0.045716, 0.44069, 0.071392, 0.066113, 0.066113, 0.456333, 0.125271, 0.125271, 0.125271]"
O=C([O-])C[NH2+]CC1=NC(=O)C(c2ccccc2)S1,"[-0.777007, 0.719126, -0.816429, -0.177244, -0.134559, -0.102797, 0.298564, -0.522347, 0.610101, -0.534863, -0.169529, 0.078856, -0.14901, -0.087009, -0.098428, -0.087009, -0.14901, -0.030063, 0.155962, 0.155962, 0.342573, 0.342573, 0.177193, 0.177193, 0.197024, 0.12192, 0.112645, 0.11105, 0.112645, 0.12192]"
CC(O)c1ccc(N2CCN(C)C(=O)C2)cc1Cl,"[-0.416852, 0.293383, -0.659152, -0.067378, -0.109872, -0.194049, 0.197724, -0.185597, -0.059417, -0.060904, -0.082327, -0.219979, 0.516372, -0.699217, -0.162811, -0.27208, 0.132528, -0.121749, 0.122408, 0.122408, 0.122408, 0.050381, 0.414604, 0.118894, 0.125024, 0.094094, 0.094094, 0.091925, 0.091925, 0.115792, 0.115792, 0.115792, 0.119008, 0.119008, 0.13782]"
CCc1ccc(C(CO)C[NH+]2CCOCC2)nc1,"[-0.319698, -0.119068, 0.061703, -0.090014, -0.19376, 0.234962, -0.113334, 0.105355, -0.618108, -0.069372, 0.003321, -0.085244, 0.041967, -0.354735, 0.041967, -0.085244, -0.422397, 0.039724, 0.103229, 0.103229, 0.103229, 0.083541, 0.083541, 0.119454, 0.134889, 0.119618, 0.064568, 0.064568, 0.431488, 0.107454, 0.107454, 0.338383, 0.136702, 0.136702, 0.084655, 0.084655, 0.084655, 0.084655, 0.136702, 0.136702, 0.091905]"
O=c1[nH]c([C@H]2[C@H](C)C[NH2+]C2)nc2n(C3CCOCC3)ncc12,"[-0.665539, 0.602305, -0.41565, 0.424291, -0.12916, 0.042902, -0.360852, -0.030193, -0.182514, -0.026366, -0.519604, 0.284172, 0.071197, 0.126742, -0.230953, 0.07747, -0.357971, 0.071309, -0.229021, -0.338919, 0.027844, -0.260624, 0.37549, 0.109281, 0.081138, 0.11676, 0.11385, 0.116308, 0.109394, 0.1114, 0.366672, 0.373416, 0.12045, 0.126804, 0.071424, 0.093727, 0.108664, 0.079742, 0.055783, 0.080382, 0.058359, 0.108745, 0.093089, 0.14826]"
O=C(N1N=C(c2cnc(C)cc2)O[C@@]1(c1ccc(C(=O)C)cc1)C)C,"[-0.675606, 0.614594, -0.121458, -0.397447, 0.374376, -0.069929, 0.11168, -0.448812, 0.351306, -0.415399, -0.194817, -0.038383, -0.292825, 0.393469, -0.007029, -0.116834, -0.074296, -0.051814, 0.543454, -0.579628, -0.478973, -0.074296, -0.116834, -0.468079, -0.486583, 0.100931, 0.136224, 0.136224, 0.136224, 0.146264, 0.138072, 0.129444, 0.117471, 0.158184, 0.158184, 0.158184, 0.117471, 0.129444, 0.156546, 0.156546, 0.156546, 0.162736, 0.162736, 0.162736]"
NC(=O)N1CC(c2ccccc2)C2(CCN(c3cccnc3)C2=O)C1,"[-0.752515, 0.711347, -0.769018, -0.245538, -0.057002, -0.063549, 0.076684, -0.148164, -0.089367, -0.109022, -0.089367, -0.148164, 0.002194, -0.189066, -0.020198, -0.148374, 0.144451, -0.12532, -0.121827, 0.086656, -0.404943, 0.016106, 0.482056, -0.604383, -0.047002, 0.394772, 0.394772, 0.0986, 0.0986, 0.079372, 0.107327, 0.107902, 0.107097, 0.107902, 0.107327, 0.098892, 0.098892, 0.087701, 0.087701, 0.136725, 0.132484, 0.093046, 0.106761, 0.083725, 0.083725]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](n3nncc3C3CC3)C2)cc(C)c(=O)[nH]1,"[-0.67773, 0.6747, -0.213924, 0.311867, -0.351805, 0.122098, 0.041668, -0.577793, 0.043378, 0.079545, -0.194186, -0.317184, -0.116823, 0.108114, -0.077277, -0.222223, -0.222223, -0.268061, 0.032812, -0.070804, -0.345197, 0.568658, -0.646301, -0.470334, 0.076121, 0.068038, 0.079703, 0.079703, 0.37097, 0.117453, 0.166083, 0.127179, 0.124721, 0.124721, 0.124721, 0.124721, 0.141569, 0.141569, 0.14152, 0.125655, 0.125655, 0.125655, 0.40327]"
Fc1ccc(C[NH+]2CCC3(OC(CF)c4c3cccc4)CC2)cc1,"[-0.16846, 0.301423, -0.227253, -0.104236, 0.040245, -0.099158, -0.006546, -0.022671, -0.253255, 0.277065, -0.383679, 0.130562, 0.045278, -0.198486, -0.003357, -0.030133, -0.130175, -0.101015, -0.098767, -0.129137, -0.235449, -0.029191, -0.109023, -0.23035, 0.147981, 0.132106, 0.130885, 0.134383, 0.324409, 0.103225, 0.116567, 0.114475, 0.127929, 0.069756, 0.073299, 0.072211, 0.126245, 0.110176, 0.109841, 0.115287, 0.115571, 0.115892, 0.125115, 0.11861, 0.131009, 0.150795]"
CCn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c12,"[-0.35393, 0.024996, -0.13513, 0.59404, -0.634681, -0.209405, -0.074411, 0.185732, -0.241281, -0.204113, 0.020362, -0.182965, 0.52343, -0.606032, -0.247515, 0.04862, 0.031189, -0.136214, -0.065935, -0.102935, -0.115614, -0.016383, 0.164024, 0.111691, 0.125281, 0.117759, 0.094037, 0.101069, 0.122904, 0.12655, 0.157224, 0.150005, 0.128447, 0.136349, 0.116638, 0.11769, 0.128508]"
COc1ccc(S(=O)(=O)Oc2cc(C)nn3cnnc23)cc1,"[-0.143749, -0.20396, 0.30886, -0.215323, -0.029184, -0.177026, 1.205772, -0.554168, -0.554168, -0.360838, 0.291037, -0.329493, 0.346714, -0.407923, -0.371686, 0.165091, 0.06248, -0.317557, -0.36391, 0.151515, -0.029184, -0.215323, 0.11647, 0.11647, 0.11647, 0.15556, 0.141517, 0.177209, 0.145076, 0.145076, 0.145076, 0.186023, 0.141517, 0.15556]"
CC1=CCC(=O)Nc2c1cnn2-c1cc(Cl)ccc1Cl,"[-0.367645, 0.126524, -0.169599, -0.25782, 0.635472, -0.662403, -0.423714, 0.22276, -0.139074, 0.00072, -0.396603, 0.032489, 0.102002, -0.202477, 0.162979, -0.128145, -0.125533, -0.120238, 0.078617, -0.081467, 0.121954, 0.121954, 0.121954, 0.11174, 0.13009, 0.13009, 0.357317, 0.144636, 0.172971, 0.148646, 0.151803]"
Cn1c(CN2C(=O)c3ccccc3CS2(=O)=O)cc(=O)n(C)c1=O,"[-0.232822, -0.098778, 0.25345, -0.083443, -0.330391, 0.536331, -0.579034, -0.126199, -0.075059, -0.094665, -0.058841, -0.14393, 0.131717, -0.39231, 1.216799, -0.591737, -0.591737, -0.420591, 0.566794, -0.658158, -0.16732, -0.206493, 0.595226, -0.649531, 0.138272, 0.138272, 0.138272, 0.149245, 0.149245, 0.118624, 0.121858, 0.120699, 0.136308, 0.223087, 0.223087, 0.166606, 0.125715, 0.125715, 0.125715]"
C=C(C)[C@H](O)COc1ccc2c(OC)c3ccoc3nc2c1OC,"[-0.399871, 0.130007, -0.381858, 0.181081, -0.634269, -0.013007, -0.230623, 0.178128, -0.216345, -0.09279, -0.108204, 0.243843, -0.169181, -0.131214, -0.166925, -0.228417, 0.054169, -0.213817, 0.400727, -0.54847, 0.156239, 0.054606, -0.273603, -0.122756, 0.141146, 0.141146, 0.126567, 0.126567, 0.126567, 0.067522, 0.430491, 0.087791, 0.087791, 0.136467, 0.116641, 0.117012, 0.117012, 0.117012, 0.156462, 0.145155, 0.097067, 0.097067, 0.097067]"
CCc1noc(CC)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,"[-0.310879, -0.130738, 0.244515, -0.349019, -0.069231, 0.264507, -0.156854, -0.310342, -0.306267, 0.593668, -0.609549, -0.408066, 0.244534, -0.19767, -0.185823, 0.147961, 0.138278, -0.283872, -0.378211, 0.542932, -0.666264, 0.127656, -0.393392, -0.283067, 0.105551, 0.105551, 0.105551, 0.103347, 0.103347, 0.115469, 0.115469, 0.109971, 0.109971, 0.109971, 0.334402, 0.120953, 0.144191, 0.172678, 0.382595, 0.100127, 0.132016, 0.132016, 0.132016]"
Cc1ccc(S(=O)(=O)Cc2[nH]c(=O)[nH]c2C)cc1,"[-0.38573, 0.198187, -0.153434, -0.071778, -0.139814, 1.128598, -0.666685, -0.666685, -0.368842, 0.081193, -0.427616, 0.681111, -0.792092, -0.425467, 0.165628, -0.382325, -0.071778, -0.153434, 0.127656, 0.127656, 0.127656, 0.127218, 0.126106, 0.190203, 0.190203, 0.38436, 0.391332, 0.135083, 0.135083, 0.135083, 0.126106, 0.127218]"
CCn1c(-c2ccccc2)ccc1C(O)C(F)(F)F,"[-0.353457, 0.024849, -0.047704, 0.089321, 0.046822, -0.137205, -0.097082, -0.098492, -0.097082, -0.137205, -0.27561, -0.26429, 0.039491, 0.015223, -0.598668, 0.732123, -0.253462, -0.253462, -0.253462, 0.114697, 0.114697, 0.114697, 0.086435, 0.086435, 0.112839, 0.108801, 0.104947, 0.108801, 0.112839, 0.140401, 0.135868, 0.128146, 0.449745]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1sccc1C,"[-0.1706, -0.357511, 0.554836, -0.684762, -0.166228, -0.180683, 0.193606, -0.196673, -0.055818, -0.143025, -0.073688, -0.175296, 0.50324, -0.673305, -0.171824, -0.201583, 0.176892, -0.151586, 0.067006, -0.178325, -0.181883, 0.12709, -0.368943, 0.10501, 0.10501, 0.10501, 0.341068, 0.135063, 0.135063, 0.127834, 0.112841, 0.110434, 0.108314, 0.115708, 0.115708, 0.115708, 0.101495, 0.162532, 0.136685, 0.125194, 0.125194, 0.125194]"
[N@H+]1(CCC=C)C[C@@H]2C(C)(C)[C@H](C1)C[N@H+](CCCC)C2,"[-0.00821, -0.041005, -0.156921, -0.024986, -0.35309, -0.086531, -0.063888, 0.168083, -0.397623, -0.398439, -0.049806, -0.082006, -0.085699, -0.003961, -0.048725, -0.156472, -0.067282, -0.330128, -0.081955, 0.30598, 0.118302, 0.115624, 0.106271, 0.09907, 0.096496, 0.136678, 0.141961, 0.141577, 0.127228, 0.102354, 0.130908, 0.124346, 0.127105, 0.123597, 0.126766, 0.130429, 0.09619, 0.129167, 0.122353, 0.131444, 0.127093, 0.305277, 0.124561, 0.106248, 0.086125, 0.094623, 0.066613, 0.069011, 0.10142, 0.100434, 0.100517, 0.122389, 0.130487]"
O=C([O-])Cn1nc2cc(Sc3ccccc3)ncn2c1=O,"[-0.818778, 0.709422, -0.759461, -0.195132, -0.035179, -0.459347, 0.343991, -0.274863, 0.240852, -0.12247, 0.068662, -0.128294, -0.08908, -0.084062, -0.08908, -0.128294, -0.411878, 0.273387, -0.191964, 0.590629, -0.623032, 0.137598, 0.137598, 0.187208, 0.116433, 0.114995, 0.112284, 0.114995, 0.116433, 0.146428]"
Cc1ccccc1C=Cc1nc2scc(C[C@@H](C)[NH3+])n2n1,"[-0.371963, 0.115645, -0.166309, -0.096621, -0.115823, -0.140548, 0.033323, -0.064967, -0.199473, 0.358963, -0.545819, 0.215734, 0.114456, -0.294863, 0.174693, -0.251667, 0.258018, -0.405861, -0.469762, 0.103268, -0.417032, 0.120401, 0.120401, 0.120401, 0.11094, 0.104399, 0.109111, 0.10857, 0.103543, 0.135895, 0.209984, 0.129902, 0.129902, 0.087579, 0.12846, 0.12846, 0.12846, 0.396734, 0.396734, 0.396734]"
CCCNS(=O)(=O)c1ccccc1SC(C)C(=O)[O-],"[-0.325335, -0.093548, 0.042035, -0.54577, 1.209888, -0.668496, -0.668496, -0.157406, -0.076457, -0.09371, -0.047477, -0.123364, 0.075742, -0.1153, -0.063244, -0.33493, 0.693888, -0.809707, -0.815751, 0.102092, 0.102092, 0.102092, 0.07698, 0.07698, 0.065671, 0.065671, 0.373141, 0.121435, 0.124728, 0.122839, 0.118685, 0.109987, 0.11835, 0.11835, 0.11835]"
O=C(OC(CON)C[NH3+])C(Nc1nc(N)nc(N)n1)C,"[-0.557244, 0.582942, -0.327759, 0.155489, -0.011218, -0.170965, -0.566743, -0.026154, -0.421127, 0.0805, -0.432157, 0.590236, -0.63373, 0.665734, -0.682126, -0.731883, 0.666891, -0.694497, -0.723087, -0.369795, 0.089917, 0.086573, 0.076929, 0.314782, 0.31814, 0.131734, 0.121948, 0.347802, 0.399051, 0.39991, 0.086883, 0.345736, 0.382314, 0.318875, 0.395386, 0.39328, 0.135663, 0.133282, 0.12849]"
COc1ccc2c(c1)S(=O)(=O)NC(NC(C)(C)CO)=N2,"[-0.13344, -0.244879, 0.248515, -0.183326, -0.144923, 0.240086, -0.215515, -0.199905, 1.281325, -0.657784, -0.657784, -0.575214, 0.575663, -0.47048, 0.327587, -0.417478, -0.417478, 0.046822, -0.605031, -0.558778, 0.106951, 0.106951, 0.106951, 0.136198, 0.139396, 0.151481, 0.416617, 0.342446, 0.116408, 0.116408, 0.116408, 0.116408, 0.116408, 0.116408, 0.068248, 0.068248, 0.420082]"
CCOC(=O)C1CCc2[nH]c(C(C)(C)[NH3+])nc2C1,"[-0.364679, 0.122982, -0.289884, 0.629665, -0.622675, -0.118752, -0.132544, -0.168954, 0.10445, -0.309208, 0.240343, 0.319359, -0.430144, -0.430144, -0.503743, -0.567317, 0.106815, -0.188101, 0.118632, 0.118632, 0.118632, 0.070761, 0.070761, 0.113821, 0.08697, 0.08697, 0.096513, 0.096513, 0.368351, 0.140693, 0.140693, 0.140693, 0.140693, 0.140693, 0.140693, 0.407686, 0.407686, 0.407686, 0.094379, 0.094379]"
O=C1C2=C[C@](CO)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.520171, 0.448652, -0.187506, -0.084461, 0.278684, 0.050185, -0.601296, -0.418532, -0.204695, -0.207309, 0.404201, -0.604467, 0.026068, -0.371118, -0.371118, 0.438865, -0.483177, 0.004623, -0.359205, -0.359205, 0.154175, 0.079284, 0.079284, 0.44374, 0.134676, 0.134676, 0.134676, 0.446229, 0.12698, 0.12698, 0.12698, 0.12698, 0.12698, 0.12698, 0.125394, 0.125394, 0.125394, 0.125394, 0.125394, 0.125394]"
COc1cccc(-c2cnc(N(C)C)c(C#N)c2)c1,"[-0.126913, -0.252214, 0.271851, -0.251192, -0.05282, -0.190435, 0.091495, -0.026932, 0.10858, -0.436035, 0.307726, -0.022426, -0.229739, -0.223683, -0.119923, 0.342105, -0.564694, -0.07874, -0.27817, 0.102578, 0.101948, 0.111439, 0.128998, 0.108392, 0.111415, 0.101276, 0.114095, 0.115137, 0.132328, 0.123217, 0.102348, 0.104501, 0.143021, 0.131467]"
Nc1cnoc1Cc1ccccc1Br,"[-0.69024, 0.128666, -0.045585, -0.325773, -0.092886, 0.111853, -0.223485, 0.071245, -0.140905, -0.096759, -0.085965, -0.143319, 0.056706, -0.13158, 0.349936, 0.349936, 0.174538, 0.127424, 0.127424, 0.120493, 0.113112, 0.11757, 0.127594]"
Cc1nc(NC(CO)COCc2ccccc2)c2ccsc2n1,"[-0.439235, 0.515611, -0.599801, 0.415068, -0.376229, 0.090075, 0.070722, -0.624041, -0.003852, -0.292939, 0.021043, 0.070358, -0.152149, -0.094395, -0.116294, -0.094395, -0.152149, -0.131255, -0.130737, -0.174322, 0.044383, 0.204435, -0.575936, 0.141064, 0.141064, 0.141064, 0.339431, 0.076662, 0.07734, 0.07734, 0.428477, 0.072936, 0.072936, 0.070055, 0.070055, 0.109799, 0.105527, 0.10639, 0.105527, 0.109799, 0.111502, 0.169067]"
O1C(c2ccccc2)(C)c2c(cccc2)C12CCC([NH+](C)C)CC2,"[-0.397339, 0.284129, 0.026825, -0.141305, -0.093019, -0.113855, -0.095923, -0.143802, -0.417227, -0.020442, -0.018707, -0.129401, -0.099629, -0.100052, -0.129454, 0.278421, -0.203248, -0.185448, 0.108597, 0.041041, -0.248139, -0.242094, -0.174212, -0.200452, 0.100885, 0.102752, 0.10469, 0.106532, 0.107563, 0.126005, 0.128445, 0.124369, 0.116505, 0.10702, 0.106602, 0.117239, 0.099243, 0.096442, 0.112149, 0.084794, 0.089797, 0.335674, 0.14156, 0.140526, 0.148937, 0.137931, 0.148243, 0.142339, 0.099085, 0.096198, 0.088491, 0.104721]"
O=S(=O)(Nc1nc(C2CC2)cs1)c1c(F)cccc1F,"[-0.605775, 1.25458, -0.605775, -0.564186, 0.336679, -0.50022, 0.231987, -0.055586, -0.224729, -0.224729, -0.295826, 0.062158, -0.36338, 0.344674, -0.136747, -0.247935, 0.023424, -0.247935, 0.344674, -0.136747, 0.399307, 0.095921, 0.116358, 0.116358, 0.116358, 0.116358, 0.177246, 0.171131, 0.131229, 0.171131]"
[O-]C(=O)/C(=C/CCCCCc1n2c(cnc2)ccc1)C,"[-0.845408, 0.709558, -0.836241, -0.038718, -0.16409, -0.110964, -0.120225, -0.124341, -0.118854, -0.196506, 0.184927, -0.024598, 0.123247, -0.105851, -0.500047, 0.070653, -0.170516, -0.07922, -0.212736, -0.337852, 0.096883, 0.079658, 0.075633, 0.068078, 0.072, 0.071576, 0.072212, 0.07504, 0.074875, 0.102714, 0.101981, 0.132976, 0.131753, 0.137753, 0.117657, 0.132999, 0.115507, 0.116784, 0.121703]"
CC1=Nc2cc(N3CC[NH+](C)CC3)c(F)cc2S(=O)(=O)C1,"[-0.427608, 0.434511, -0.491039, 0.230077, -0.224478, 0.098975, -0.167123, -0.063456, -0.066862, 0.036294, -0.244513, -0.066862, -0.063456, 0.20741, -0.134953, -0.181171, -0.191633, 1.190864, -0.672108, -0.672108, -0.435263, 0.145431, 0.145431, 0.145431, 0.152321, 0.103083, 0.103083, 0.127184, 0.127184, 0.340307, 0.143801, 0.143801, 0.143801, 0.127184, 0.127184, 0.103083, 0.103083, 0.169791, 0.226658, 0.226658]"
C[NH2+]C(Cc1ccc(F)c(F)c1F)C(F)(F)F,"[-0.214981, -0.14441, -0.061504, -0.206723, -0.007046, -0.11233, -0.225201, 0.202452, -0.132369, 0.056202, -0.108749, 0.145364, -0.117962, 0.730443, -0.238079, -0.238079, -0.238079, 0.149949, 0.149949, 0.149949, 0.362633, 0.362633, 0.157468, 0.138959, 0.138959, 0.137431, 0.163122]"
OCC(c1ccccc1)n1cc(CCc2ccccc2)nn1,"[-0.622303, 0.089992, -0.000631, 0.042273, -0.142143, -0.090473, -0.100133, -0.090473, -0.142143, 0.150913, -0.166078, 0.175713, -0.166195, -0.16599, 0.108151, -0.164317, -0.095136, -0.120378, -0.095136, -0.164317, -0.384977, -0.199657, 0.442634, 0.070035, 0.070035, 0.124342, 0.108078, 0.108081, 0.105359, 0.108081, 0.108078, 0.188437, 0.100169, 0.100169, 0.088091, 0.088091, 0.111701, 0.102499, 0.105359, 0.102499, 0.111701]"
[NH3+]Cc1nccnc1Sc1cc(F)ccc1F,"[-0.418135, -0.019078, 0.164971, -0.307525, 0.067908, 0.062458, -0.33154, 0.123079, -0.074399, -0.029551, -0.243473, 0.291387, -0.163666, -0.194326, -0.180051, 0.236236, -0.145597, 0.381165, 0.395905, 0.402775, 0.113525, 0.138625, 0.119437, 0.125678, 0.165565, 0.160584, 0.158043]"
C#CCC([NH3+])C(=O)NCc1cccc(C)c1Cl,"[-0.412863, 0.023659, -0.167828, 0.068115, -0.462797, 0.529298, -0.638812, -0.400104, 0.000833, 0.021851, -0.144863, -0.093048, -0.147994, 0.109335, -0.371734, 0.036972, -0.10808, 0.280668, 0.155628, 0.145439, 0.139281, 0.407232, 0.402969, 0.397982, 0.34389, 0.076368, 0.086377, 0.122159, 0.110952, 0.119001, 0.118819, 0.127286, 0.124009]"
COC(=O)c1c(O)c2cc(OC)ccc2n1-c1ccccc1,"[-0.128362, -0.23836, 0.589255, -0.640898, -0.172353, 0.237385, -0.499206, -0.095358, -0.241933, 0.237934, -0.25829, -0.132444, -0.201369, -0.15147, 0.130417, -0.094013, 0.17405, -0.170114, -0.081458, -0.113521, -0.081458, -0.170114, 0.112261, 0.112261, 0.112261, 0.466762, 0.148865, 0.105583, 0.105583, 0.105583, 0.129144, 0.124033, 0.125897, 0.10991, 0.10773, 0.10991, 0.125897]"
Cc1nc2c(Br)cn(C)n2c(=O)c1C(=O)[O-],"[-0.406225, 0.367757, -0.538027, 0.302897, -0.083729, -0.040938, -0.054053, 0.118415, -0.264754, -0.077748, 0.508285, -0.627375, -0.358468, 0.738774, -0.81301, -0.810185, 0.143009, 0.143009, 0.143009, 0.203002, 0.135453, 0.135453, 0.135453]"
Cn1c(=O)c2conc2n(-c2ccc(Cl)cc2)c1=O,"[-0.201473, -0.195571, 0.565762, -0.582586, -0.252352, 0.122264, -0.004408, -0.341847, 0.293241, -0.18831, 0.17189, -0.141327, -0.14315, 0.153749, -0.14316, -0.14315, -0.141327, 0.616026, -0.589392, 0.129789, 0.129789, 0.129789, 0.190844, 0.13924, 0.143215, 0.143215, 0.13924]"
O=S(=O)(NCC(O)C(F)(F)F)c1cccs1,"[-0.633814, 1.202288, -0.633814, -0.541126, -0.015454, 0.053229, -0.591248, 0.717022, -0.254605, -0.254605, -0.254605, -0.241575, -0.073793, -0.109268, -0.151415, 0.162931, 0.372724, 0.081211, 0.081211, 0.143484, 0.45644, 0.152859, 0.143974, 0.187948]"
S=C1N(CC=C)C(=O)n2c3c(c(OC)cc(OC)c3)cc21,"[-0.463255, 0.209485, -0.158489, -0.00766, -0.066401, -0.340122, 0.617619, -0.562349, -0.175081, 0.214381, -0.133737, 0.285, -0.195627, -0.132288, -0.40378, 0.329543, -0.213614, -0.133927, -0.347361, -0.124408, 0.04211, 0.108184, 0.099971, 0.110027, 0.14751, 0.142403, 0.111042, 0.116313, 0.111659, 0.150723, 0.112025, 0.116179, 0.112755, 0.156627, 0.164543]"
CCn1c(C([NH3+])C(C)(C)C)nc2cc(Cl)ccc12,"[-0.35669, 0.014223, -0.072504, 0.25722, 0.049657, -0.447646, 0.224842, -0.411235, -0.399059, -0.385633, -0.557993, 0.179748, -0.231585, 0.149437, -0.150898, -0.167373, -0.146043, 0.074516, 0.120855, 0.120855, 0.120855, 0.097778, 0.097778, 0.128149, 0.393057, 0.393057, 0.393057, 0.120271, 0.120271, 0.120271, 0.120271, 0.120271, 0.120271, 0.120271, 0.120271, 0.120271, 0.154367, 0.138732, 0.136036]"
S(=O)(=O)(c1ccc(NCC#CC)cc1)CCCS,"[1.136287, -0.694959, -0.694604, -0.189907, -0.050097, -0.231552, 0.277322, -0.368101, 0.090657, -0.210441, -0.045712, -0.286334, -0.210915, -0.065169, -0.31792, -0.097693, -0.086835, -0.311893, 0.123354, 0.131409, 0.336945, 0.093842, 0.087941, 0.13884, 0.138189, 0.140765, 0.140727, 0.123443, 0.16059, 0.161473, 0.088763, 0.081466, 0.107321, 0.121704, 0.181092]"
CC(C)C1CCC([NH3+])C([NH+]2CCOCC2(C)C)C1,"[-0.3633, 0.099005, -0.3633, -0.000492, -0.153102, -0.183713, 0.129652, -0.472378, 0.051075, -0.09119, -0.093157, 0.034972, -0.311075, -0.043736, 0.280128, -0.432405, -0.432405, -0.216208, 0.103446, 0.103446, 0.103446, 0.043682, 0.103446, 0.103446, 0.103446, 0.06141, 0.084124, 0.084124, 0.103614, 0.103614, 0.099248, 0.398122, 0.398122, 0.398122, 0.124869, 0.287844, 0.14342, 0.14342, 0.094317, 0.094317, 0.105303, 0.105303, 0.144948, 0.144948, 0.144948, 0.144948, 0.144948, 0.144948, 0.099143, 0.099143]"
Cc1ccc2c(c1C)CC([NH3+])(C(=O)[O-])CCS2,"[-0.367717, 0.09658, -0.157947, -0.146633, 0.001057, 0.002235, 0.055444, -0.36513, -0.223137, 0.166636, -0.469137, 0.650448, -0.782127, -0.779373, -0.166153, -0.114465, -0.203561, 0.117035, 0.117035, 0.117035, 0.114842, 0.117925, 0.120854, 0.120854, 0.120854, 0.116537, 0.116537, 0.395881, 0.395881, 0.395881, 0.101075, 0.101075, 0.11684, 0.11684]"
C=CCNC1=NS(=O)(=O)c2cccnc2S1,"[-0.324571, -0.058406, 0.016876, -0.318819, 0.419764, -0.648389, 1.230229, -0.641478, -0.641478, -0.193332, -0.009171, -0.131867, 0.139087, -0.374164, 0.22293, -0.053887, 0.143457, 0.143457, 0.11398, 0.085439, 0.085439, 0.366253, 0.157971, 0.149472, 0.121206]"
Nc1c(Br)noc1-c1ccccc1Cl,"[-0.65904, 0.115119, 0.102413, -0.015005, -0.319441, -0.045993, 0.068523, -0.020211, -0.109404, -0.102108, -0.066394, -0.161617, 0.12199, -0.122212, 0.358995, 0.34841, 0.129969, 0.117722, 0.120445, 0.137841]"
COC(=O)c1c(C)[nH]c(C(=O)NC2=NC(=O)CN2)c1C,"[-0.130518, -0.241991, 0.626143, -0.628627, -0.312698, 0.313988, -0.412472, -0.277974, -0.089145, 0.567255, -0.594859, -0.448175, 0.617365, -0.724437, 0.613825, -0.667772, -0.130491, -0.393187, 0.13728, -0.365918, 0.108629, 0.108629, 0.108629, 0.141908, 0.141908, 0.141908, 0.369319, 0.381162, 0.140749, 0.140749, 0.381268, 0.125849, 0.125849, 0.125849]"
CC[NH+](CC)Cc1c(O)c(=O)cc(C)n1C1CCCCC1C,"[-0.363443, 0.012761, -0.024772, 0.012761, -0.363443, -0.115719, 0.03349, 0.096064, -0.452178, 0.363318, -0.700426, -0.368567, 0.278571, -0.414952, -0.065058, 0.072023, -0.16643, -0.126153, -0.113942, -0.149851, 0.031244, -0.364651, 0.128766, 0.128766, 0.128766, 0.10999, 0.10999, 0.284375, 0.10999, 0.10999, 0.128766, 0.128766, 0.128766, 0.144724, 0.144724, 0.443884, 0.158912, 0.14173, 0.14173, 0.14173, 0.091281, 0.090473, 0.090473, 0.07287, 0.07287, 0.067786, 0.067786, 0.07451, 0.07451, 0.032144, 0.113429, 0.113429, 0.113429]"
CC(=O)C1(c2c(F)cccc2Cl)CCCCC1,"[-0.484246, 0.517482, -0.587174, 0.01543, -0.121646, 0.26219, -0.136913, -0.235313, -0.045782, -0.186254, 0.117197, -0.075649, -0.173735, -0.119778, -0.124111, -0.119619, -0.155624, 0.152474, 0.15849, 0.166461, 0.148847, 0.125554, 0.13738, 0.071942, 0.091534, 0.065924, 0.079133, 0.066356, 0.066086, 0.068113, 0.078681, 0.088829, 0.087744]"
COc1ccc2c(c1)=CC(CNC(=O)C(C)n1ccnc1C(C)C)N=2,"[-0.130583, -0.225254, 0.256026, -0.134333, -0.153562, 0.259897, 0.050141, -0.306877, -0.186217, 0.128646, -0.009438, -0.402214, 0.533288, -0.648539, 0.047817, -0.375867, -0.05501, -0.137553, -0.062438, -0.557515, 0.288877, 0.041321, -0.350191, -0.350191, -0.560056, 0.108986, 0.108986, 0.108986, 0.146251, 0.131241, 0.140965, 0.153671, 0.112594, 0.08392, 0.08392, 0.34935, 0.11576, 0.133835, 0.133835, 0.133835, 0.157271, 0.125188, 0.067562, 0.107278, 0.107278, 0.107278, 0.107278, 0.107278, 0.107278]"
[NH3+]C(c1nnc(C2(C(=O)[O-])CC2)o1)c1ccccc1O,"[-0.459768, 0.083904, 0.326134, -0.321627, -0.364814, 0.388096, -0.091165, 0.707862, -0.801346, -0.811105, -0.202815, -0.207943, -0.210143, -0.097149, -0.119104, -0.140076, -0.05618, -0.247485, 0.294647, -0.520491, 0.400687, 0.386243, 0.40796, 0.168364, 0.12497, 0.137857, 0.13216, 0.131176, 0.127807, 0.11059, 0.109284, 0.147403, 0.466067]"
S1(=O)(=O)N=C(N)c2nn(-c3ccccc3)nc2N1,"[1.352991, -0.62083, -0.651573, -0.671531, 0.5181, -0.606725, -0.097462, -0.250186, 0.278532, 0.123976, -0.165652, -0.075205, -0.099467, -0.074383, -0.15784, -0.422159, 0.337559, -0.524605, 0.401997, 0.390537, 0.127585, 0.119949, 0.112968, 0.116523, 0.120726, 0.416175]"
CN1CCCc2sc(C(=O)[O-])c(Br)c21,"[-0.2226, -0.13464, -0.027604, -0.142231, -0.134948, -0.071129, 0.048772, -0.192526, 0.721795, -0.817705, -0.808689, -0.000681, -0.078954, 0.069724, 0.097981, 0.097981, 0.097981, 0.072371, 0.072371, 0.085626, 0.085626, 0.090738, 0.090738]"
Oc1c([C@@H]2C[C@H]3[C@@](C)([C@@H](O)CC3)CC2)ccc(O)c1,"[-0.547429, 0.309498, -0.094254, 0.018666, -0.190807, -0.008829, 0.094814, -0.364336, 0.217942, -0.654402, -0.205838, -0.157879, -0.178925, -0.151958, -0.109401, -0.294439, 0.353005, -0.587607, -0.414538, 0.459065, 0.05054, 0.076602, 0.076606, 0.053705, 0.104428, 0.105271, 0.107437, 0.021161, 0.439637, 0.078465, 0.081434, 0.074017, 0.071713, 0.070455, 0.071919, 0.073797, 0.070015, 0.107831, 0.126155, 0.476514, 0.169949]"
Clc1cc(Cl)cc(NC(=O)[C@@H]2[C@H](C(=O)N)CC=CC2)c1,"[-0.127106, 0.191284, -0.251075, 0.196021, -0.125356, -0.273372, 0.277485, -0.428533, 0.582838, -0.658937, -0.116329, -0.110482, 0.632738, -0.698842, -0.713216, -0.123208, -0.135043, -0.118932, -0.134526, -0.269318, 0.161669, 0.165525, 0.372529, 0.11606, 0.095026, 0.383746, 0.381004, 0.091972, 0.097361, 0.099774, 0.10105, 0.079334, 0.091408, 0.16745]"
CC(C)c1nc(C(F)(F)C(F)(F)F)ncc1C(=O)[O-],"[-0.350189, 0.05504, -0.350189, 0.290106, -0.373034, 0.254624, 0.295745, -0.175592, -0.175592, 0.642307, -0.21372, -0.21372, -0.21372, -0.409749, 0.164747, -0.169229, 0.701943, -0.771187, -0.820859, 0.107797, 0.107797, 0.107797, 0.072227, 0.107797, 0.107797, 0.107797, 0.113257]"
CCCC(C)C(=O)NC(C)c1ccc(S(N)(=O)=O)s1,"[-0.325818, -0.066248, -0.143188, -0.054374, -0.350461, 0.571968, -0.67307, -0.444583, 0.193979, -0.387625, 0.014571, -0.1601, -0.065185, -0.240745, 1.305012, -0.823725, -0.67769, -0.67769, 0.11036, 0.095581, 0.095581, 0.095581, 0.062366, 0.062366, 0.069217, 0.069217, 0.087002, 0.115081, 0.115081, 0.115081, 0.332936, 0.075492, 0.125137, 0.125137, 0.125137, 0.161082, 0.156211, 0.405663, 0.405663]"
O=S(=O)(c1ccccc1)n1cc(C(O)C2CC2)c2cccnc12,"[-0.58057, 1.169645, -0.58057, -0.128945, -0.064396, -0.087854, -0.051771, -0.087854, -0.064396, -0.253411, -0.046524, -0.06732, 0.238293, -0.649516, -0.087838, -0.23396, -0.23396, -0.058356, -0.070565, -0.170497, 0.093476, -0.408156, 0.288314, 0.124536, 0.12833, 0.122886, 0.12833, 0.124536, 0.141047, 0.04757, 0.427339, 0.096419, 0.113889, 0.113889, 0.113889, 0.113889, 0.126199, 0.122473, 0.09151]"
CC1(C)OCC(C2OC3OC(C)(C)OC3C2[NH3+])O1,"[-0.470566, 0.554321, -0.470566, -0.391058, 0.010083, 0.137074, 0.080602, -0.355891, 0.297328, -0.420144, 0.563918, -0.475813, -0.475813, -0.3926, 0.049873, 0.087569, -0.459005, -0.407425, 0.135954, 0.135954, 0.135954, 0.135954, 0.135954, 0.135954, 0.083497, 0.083497, 0.073769, 0.110312, 0.054165, 0.145659, 0.145659, 0.145659, 0.145659, 0.145659, 0.145659, 0.0965, 0.135483, 0.403738, 0.403738, 0.403738]"
O=C(NCCC1CCCO1)C(c1ccccc1)n1cnc2ccccc12,"[-0.633962, 0.534687, -0.391036, 0.04572, -0.227714, 0.211679, -0.194407, -0.149657, 0.075962, -0.37857, -0.05414, 0.053053, -0.143996, -0.089359, -0.099296, -0.089359, -0.143996, -0.045053, 0.160522, -0.57644, 0.156567, -0.16305, -0.117704, -0.099826, -0.182964, 0.085169, 0.347039, 0.064697, 0.064697, 0.099001, 0.099001, 0.041491, 0.088934, 0.088934, 0.081371, 0.081371, 0.052887, 0.052887, 0.136434, 0.115917, 0.110627, 0.106115, 0.110627, 0.115917, 0.12704, 0.124072, 0.107115, 0.110166, 0.130831]"
C=CCc1c(O)c(OC)cc2c1[C@H](C#CC(=O)[O-])[NH2+]CC2,"[-0.335703, -0.024533, -0.174306, -0.028124, 0.139338, -0.486341, 0.165143, -0.221641, -0.124209, -0.272782, 0.069042, -0.085621, 0.151061, -0.04547, -0.221817, 0.771169, -0.795466, -0.79819, -0.217899, 0.005225, -0.19192, 0.138715, 0.138715, 0.091742, 0.102235, 0.102235, 0.398783, 0.100864, 0.100864, 0.100864, 0.137223, 0.145905, 0.364214, 0.364214, 0.10895, 0.10895, 0.109287, 0.109287]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@@]3(O)[C@]4(CC(=O)[C@](C)(C4)CC3)CC2)[C@@H](O)CC1,"[-0.822646, 0.685879, -0.831759, 0.035132, -0.366836, -0.035724, 0.044119, -0.369734, 0.255195, -0.606802, 0.083376, -0.337639, 0.518717, -0.571335, 0.069473, -0.37034, -0.251088, -0.160063, -0.233454, -0.168154, -0.154583, 0.219365, -0.616763, -0.200115, -0.164859, 0.104964, 0.107228, 0.106706, 0.060955, 0.107693, 0.112364, 0.105624, 0.398665, 0.144816, 0.128898, 0.112594, 0.119783, 0.102789, 0.100682, 0.107666, 0.092964, 0.095406, 0.096689, 0.090772, 0.077213, 0.076262, 0.074857, 0.080624, 0.024322, 0.414208, 0.075176, 0.086164, 0.076114, 0.068439]"
C=CCN1C[C@@]2(C(=O)[O-])CN(c3cccc(C#N)n3)C[C@H]2C1=O,"[-0.339876, -0.066442, -0.01823, -0.146899, -0.068949, -0.013517, 0.686544, -0.81145, -0.797075, -0.05535, -0.157675, 0.354175, -0.214372, -0.008039, -0.196606, 0.202995, 0.296212, -0.480657, -0.472026, -0.021959, -0.149976, 0.51678, -0.670345, 0.142757, 0.142757, 0.102639, 0.098508, 0.098508, 0.093581, 0.093581, 0.081723, 0.081723, 0.146683, 0.129329, 0.150047, 0.075076, 0.075076, 0.120748]"
Fc1cc2c(cc1)[C@]1(O)[C@@H]([NH2+]C(C)C)CCCC[C@H]21,"[-0.172485, 0.302541, -0.269226, 0.073523, -0.098208, -0.073064, -0.249179, 0.249004, -0.59825, 0.06933, -0.253703, 0.242604, -0.403823, -0.398669, -0.18667, -0.123714, -0.125313, -0.136451, -0.096118, 0.15462, 0.118933, 0.146096, 0.446502, 0.087332, 0.3533, 0.337153, 0.08147, 0.132607, 0.123957, 0.135414, 0.130236, 0.128777, 0.127812, 0.092861, 0.10274, 0.075581, 0.077375, 0.068718, 0.075324, 0.077465, 0.080857, 0.092742]"
C[NH+](C)CC1CCN(C(=O)N(Cc2ccco2)c2ccc(F)cc2)C1,"[-0.245804, 0.077699, -0.247631, -0.077504, -0.007054, -0.187562, -0.004783, -0.286969, 0.596041, -0.638158, -0.219921, -0.092832, 0.183279, -0.240452, -0.201591, 0.015552, -0.174717, 0.153662, -0.140177, -0.217753, 0.296046, -0.172067, -0.220992, -0.132941, -0.046412, 0.142204, 0.139752, 0.148165, 0.33599, 0.150993, 0.142143, 0.140095, 0.109682, 0.0991, 0.086636, 0.091816, 0.089698, 0.080032, 0.070169, 0.113274, 0.114553, 0.146922, 0.147637, 0.126276, 0.141399, 0.147676, 0.15377, 0.132073, 0.084954, 0.098033]"
CC[NH2+]C(Cc1ccc(CC)s1)c1cnccn1,"[-0.358282, 0.051232, -0.216763, 0.077834, -0.221212, 0.030841, -0.177618, -0.197767, 0.042454, -0.102467, -0.321154, -0.016965, 0.144418, 0.014832, -0.326794, 0.060857, 0.072444, -0.351627, 0.123922, 0.123922, 0.123922, 0.103304, 0.103304, 0.355318, 0.355318, 0.106561, 0.13187, 0.13187, 0.12732, 0.133289, 0.089603, 0.089603, 0.102748, 0.102748, 0.102748, 0.148643, 0.121562, 0.118166]"
Cc1cc2ncn(S(=O)(=O)N3CCCCCC3)c2cc1C,"[-0.359669, 0.091137, -0.225506, 0.151177, -0.51031, 0.187566, -0.252062, 1.194965, -0.552976, -0.552976, -0.291155, -0.011735, -0.138147, -0.127718, -0.127718, -0.138147, -0.011735, 0.119618, -0.250376, 0.11179, -0.364476, 0.116427, 0.116427, 0.116427, 0.128643, 0.135113, 0.088141, 0.088141, 0.082542, 0.082542, 0.068782, 0.068782, 0.068782, 0.068782, 0.082542, 0.082542, 0.088141, 0.088141, 0.1312, 0.118785, 0.118785, 0.118785]"
NS(=O)(=O)c1cc(C(=O)NCC2CC2)sc1Br,"[-0.824232, 1.303999, -0.657407, -0.657407, -0.181395, -0.080423, -0.125713, 0.558032, -0.666483, -0.393129, 0.023914, -0.029755, -0.238929, -0.238929, 0.179003, 0.014572, 0.015815, 0.408849, 0.408849, 0.157396, 0.321363, 0.077771, 0.077771, 0.087902, 0.114642, 0.114642, 0.114642, 0.114642]"
CC(C)(C)OC(=O)C1CC[NH+](Cc2ccc(N)cc2)C([NH3+])C1,"[-0.432584, 0.448626, -0.432584, -0.432584, -0.340906, 0.636354, -0.587894, -0.121868, -0.169484, -0.032058, -0.073218, -0.105965, 0.007128, -0.126826, -0.231537, 0.309699, -0.724663, -0.231537, -0.126826, 0.281971, -0.496079, -0.249986, 0.127006, 0.127006, 0.127006, 0.127006, 0.127006, 0.127006, 0.127006, 0.127006, 0.127006, 0.12137, 0.115609, 0.115609, 0.129107, 0.129107, 0.320395, 0.140566, 0.140566, 0.122541, 0.126353, 0.366575, 0.366575, 0.126353, 0.122541, 0.143355, 0.41314, 0.41314, 0.41314, 0.131863, 0.131863]"
CCC(C)Nc1oc(-c2cccc(F)c2)nc1C#N,"[-0.322994, -0.130909, 0.21482, -0.395894, -0.387573, 0.373589, -0.222973, 0.343167, 0.022986, -0.147105, -0.05472, -0.229725, 0.307551, -0.165538, -0.249162, -0.454904, -0.072498, 0.338686, -0.569835, 0.103537, 0.105433, 0.101387, 0.077399, 0.083621, 0.062698, 0.120633, 0.119752, 0.117693, 0.362025, 0.125331, 0.122727, 0.152823, 0.14797]"
Fc1ccc(C2(CC([O-])=O)C3COCC2CCC3)cc1,"[-0.178357, 0.2921, -0.243553, -0.09712, 0.04155, 0.094531, -0.334933, 0.741382, -0.79088, -0.880734, -0.066027, 0.059523, -0.349741, 0.057296, -0.05732, -0.160591, -0.120128, -0.161144, -0.108473, -0.23895, 0.14434, 0.110096, 0.09748, 0.116919, 0.070613, 0.063841, 0.049754, 0.065867, 0.048912, 0.062177, 0.072387, 0.070264, 0.074074, 0.05889, 0.069687, 0.072198, 0.110236, 0.143836]"
CCOC(=O)CSc1cc(=O)c(NC(C)=O)c(O)[nH]1,"[-0.364495, 0.125353, -0.298628, 0.677924, -0.610408, -0.318611, -0.092711, 0.221352, -0.344618, 0.391214, -0.653013, -0.088565, -0.361597, 0.671511, -0.471383, -0.743203, 0.415992, -0.498979, -0.359622, 0.11942, 0.11942, 0.11942, 0.073178, 0.073178, 0.175258, 0.175258, 0.162003, 0.337002, 0.155005, 0.155005, 0.155005, 0.485171, 0.398163]"
N#Cc1c(Br)cncc1Br,"[-0.425237, 0.296911, 0.004019, 0.055607, -0.039975, 0.057116, -0.296583, 0.057116, 0.055607, -0.039975, 0.137697, 0.137697]"
Cc1ccc(C2=CC[NH+](CC(=O)N3CCCCC3C)CC2)o1,"[-0.411911, 0.283183, -0.278793, -0.234106, 0.151631, 0.01297, -0.180075, -0.029499, 0.013622, -0.199797, 0.503019, -0.646013, -0.166324, -0.022991, -0.147239, -0.115117, -0.18424, 0.176817, -0.392988, -0.0332, -0.17878, -0.209847, 0.137106, 0.137106, 0.137106, 0.153992, 0.150858, 0.134752, 0.12377, 0.12377, 0.329215, 0.164465, 0.164465, 0.086278, 0.086278, 0.083342, 0.083342, 0.071747, 0.071747, 0.087692, 0.087692, 0.049241, 0.117519, 0.117519, 0.117519, 0.125083, 0.125083, 0.111497, 0.111497]"
O=C(c1cnccn1)N1CCC2(CC1)CC(c1cccs1)=CO2,"[-0.666326, 0.468305, 0.083684, 0.038685, -0.321936, 0.062432, 0.06903, -0.332107, -0.127913, -0.011311, -0.241401, 0.323267, -0.241401, -0.011311, -0.241569, -0.057221, 0.008064, -0.198532, -0.120265, -0.218155, 0.038689, 0.039964, -0.29441, 0.134807, 0.12264, 0.124121, 0.087095, 0.087095, 0.115302, 0.115302, 0.115302, 0.115302, 0.087095, 0.087095, 0.104544, 0.104544, 0.130826, 0.130167, 0.158407, 0.132094]"
COc1cccc(OC)c1Cn1cnc2ncccc2c1=O,"[-0.132966, -0.206509, 0.239098, -0.279382, -0.028592, -0.279382, 0.239098, -0.206509, -0.132966, -0.186672, -0.035516, -0.100909, 0.259372, -0.531502, 0.387448, -0.471345, 0.161441, -0.148683, -0.005389, -0.168107, 0.514029, -0.608708, 0.107498, 0.107498, 0.107498, 0.128445, 0.112417, 0.128445, 0.107498, 0.107498, 0.107498, 0.106617, 0.106617, 0.118763, 0.105292, 0.142358, 0.128706]"
CCC(C#N)(CC)NC(=O)c1ccc(Cl)s1,"[-0.324727, -0.150206, 0.242928, 0.305256, -0.500031, -0.150206, -0.324727, -0.45782, 0.572953, -0.628226, -0.155014, -0.068999, -0.180865, 0.070336, -0.045701, 0.088961, 0.110293, 0.110293, 0.110293, 0.104519, 0.104519, 0.104519, 0.104519, 0.110293, 0.110293, 0.110293, 0.318357, 0.144041, 0.163852]"
[O-][N+]1=c2c3c(c(O)c4n(C)cc(c24)CC1)N=CC=3c1ccc(O)cc1,"[-0.521383, 0.316391, 0.079135, -0.0827, 0.005354, 0.267517, -0.436992, -0.032091, 0.101674, -0.238372, -0.124134, -0.003713, -0.118044, -0.149761, -0.080905, -0.515034, 0.016078, -0.022692, 0.03203, -0.121646, -0.25854, 0.330242, -0.589813, -0.255866, -0.06965, 0.455032, 0.122261, 0.11737, 0.134844, 0.154253, 0.094999, 0.111444, 0.113406, 0.105515, 0.105868, 0.107718, 0.139182, 0.476376, 0.129741, 0.104909]"
O=C(N/N=C/c1nc2c(n1C)cccc2)c1ccccc1,"[-0.649127, 0.544083, -0.246111, -0.17966, -0.018623, 0.267189, -0.59126, 0.163445, 0.089568, -0.008281, -0.234748, -0.181447, -0.096603, -0.108981, -0.161109, -0.060446, -0.108719, -0.090843, -0.082959, -0.090843, -0.108719, 0.345143, 0.149951, 0.133282, 0.133282, 0.133282, 0.126232, 0.112221, 0.108199, 0.125674, 0.123076, 0.114714, 0.11135, 0.114714, 0.123076]"
Nc1nnnn1NCc1ccc(-c2cccc(Cl)c2)o1,"[-0.633222, 0.485141, -0.510771, -0.110847, -0.232315, 0.08608, -0.342449, -0.08467, 0.20975, -0.240703, -0.226428, 0.168548, 0.042407, -0.143404, -0.066699, -0.174577, 0.162164, -0.150858, -0.202491, -0.191862, 0.400137, 0.400137, 0.31708, 0.104442, 0.104442, 0.162165, 0.159989, 0.116677, 0.119701, 0.132288, 0.140146]"
CCOC(=O)c1cnn(C[NH+]2CCc3sccc3C2)c1C(F)F,"[-0.36042, 0.120456, -0.270357, 0.61756, -0.597251, -0.197919, 0.031142, -0.305863, 0.127168, -0.001652, -0.027398, -0.042534, -0.161812, -0.030099, 0.048092, -0.194925, -0.163057, 0.00872, -0.068388, 0.01054, 0.406688, -0.215411, -0.215411, 0.118552, 0.118552, 0.118552, 0.071917, 0.071917, 0.159083, 0.160625, 0.160625, 0.330528, 0.127859, 0.127859, 0.118235, 0.118235, 0.164959, 0.13843, 0.149777, 0.149777, 0.076652]"
O=C[C@H]1OC(C)(C)O[C@@H]1[C@H](O)[C@H]1OC(C)(C)OC1,"[-0.472104, 0.35101, 0.06783, -0.386342, 0.553891, -0.472016, -0.472016, -0.371544, 0.104038, 0.125114, -0.60407, 0.115172, -0.380857, 0.557765, -0.475047, -0.475047, -0.388691, 0.016326, 0.073446, 0.117224, 0.137969, 0.137969, 0.137969, 0.137969, 0.137969, 0.137969, 0.084038, 0.050961, 0.414171, 0.071968, 0.136165, 0.136165, 0.136165, 0.136165, 0.136165, 0.136165, 0.074987, 0.074987]"
COC(=O)CCCCC1=CCC2C(=O)CC(=O)C2C1,"[-0.125581, -0.280554, 0.66802, -0.618661, -0.300667, -0.101683, -0.123592, -0.167146, 0.080328, -0.196921, -0.126479, -0.118851, 0.547436, -0.55513, -0.440325, 0.55145, -0.555128, -0.128106, -0.182456, 0.110614, 0.110614, 0.110614, 0.134721, 0.134721, 0.073034, 0.073034, 0.073198, 0.073198, 0.086115, 0.086115, 0.103913, 0.087623, 0.087623, 0.126757, 0.193957, 0.193957, 0.12993, 0.092155, 0.092155]"
CN1CCN2c3c(cccc31)NCC2CCC(N)=O,"[-0.219376, -0.169573, -0.051216, -0.044908, -0.208815, -0.016185, 0.148612, -0.263497, -0.122157, -0.260379, 0.090014, -0.437305, -0.025019, 0.091333, -0.162336, -0.272345, 0.674297, -0.721562, -0.729666, 0.104178, 0.104178, 0.104178, 0.079807, 0.079807, 0.078702, 0.078702, 0.126372, 0.108447, 0.117389, 0.319245, 0.075993, 0.075993, 0.049946, 0.082613, 0.082613, 0.122481, 0.122481, 0.393479, 0.393479]"
O=C1CC(C2[NH2+]CCc3c2ccc(Cl)c3F)C1,"[-0.56332, 0.580808, -0.33444, -0.011064, 0.085889, -0.226901, 0.006913, -0.176729, -0.031561, 0.002223, -0.129735, -0.138265, 0.033139, -0.101568, 0.180442, -0.134571, -0.33444, 0.155345, 0.155345, 0.090744, 0.124682, 0.365957, 0.365957, 0.110415, 0.110415, 0.116709, 0.116709, 0.122117, 0.148092, 0.155345, 0.155345]"
O=C(OCn1nnc2ccccc2c1=O)C1COc2ccccc2O1,"[-0.575051, 0.610037, -0.284985, 0.131933, -0.037493, -0.043268, -0.259484, 0.182725, -0.1374, -0.044369, -0.071444, -0.072762, -0.101617, 0.488244, -0.582395, 0.015388, 0.00472, -0.252505, 0.141682, -0.19446, -0.110115, -0.110203, -0.19623, 0.141981, -0.26223, 0.12455, 0.124478, 0.140977, 0.12629, 0.13021, 0.127466, 0.134946, 0.114641, 0.100621, 0.136333, 0.108458, 0.109884, 0.140448]"
C[NH+](C)CC1=c2cccc(OCc3ccccc3)c2=NC1,"[-0.246864, 0.085214, -0.246864, -0.094784, 0.04277, -0.012686, -0.168958, -0.053974, -0.237722, 0.19246, -0.233231, 0.022742, 0.068484, -0.150477, -0.09306, -0.109208, -0.09306, -0.150477, 0.170755, -0.477154, -0.082547, 0.144717, 0.144717, 0.144717, 0.327205, 0.144717, 0.144717, 0.144717, 0.139072, 0.139072, 0.117781, 0.119454, 0.141874, 0.08759, 0.08759, 0.109091, 0.106587, 0.106259, 0.106587, 0.109091, 0.151543, 0.151543]"
CCC(Cn1nc2c(cc1=O)CCCCC2)NS(=O)(=O)CC,"[-0.318574, -0.135856, 0.175217, -0.119708, 0.075898, -0.306221, 0.170253, 0.115346, -0.283084, 0.472628, -0.676791, -0.167236, -0.113552, -0.132073, -0.115349, -0.186879, -0.584478, 1.249714, -0.672569, -0.672569, -0.273797, -0.298023, 0.100236, 0.100236, 0.100236, 0.075954, 0.075954, 0.05534, 0.11382, 0.11382, 0.162515, 0.10008, 0.10008, 0.076064, 0.076064, 0.07167, 0.07167, 0.077008, 0.077008, 0.096253, 0.096253, 0.371344, 0.163232, 0.163232, 0.119877, 0.119877, 0.119877]"
CCOC(=O)c1c(Cl)c2ccccc2n(CC)c1=O,"[-0.3665, 0.130343, -0.290029, 0.63463, -0.593318, -0.287165, 0.157766, -0.040119, -0.05428, -0.100649, -0.110741, -0.044296, -0.199647, 0.183472, -0.115869, 0.023802, -0.354373, 0.50936, -0.640294, 0.121546, 0.121546, 0.121546, 0.076423, 0.076423, 0.113409, 0.123571, 0.122046, 0.142496, 0.09213, 0.09213, 0.118213, 0.118213, 0.118213]"
NC1=CC=NC1Cc1ccc(Br)cc1,"[-0.622864, 0.308535, -0.409465, 0.145619, -0.601018, 0.101829, -0.19419, 0.107675, -0.137724, -0.14296, 0.106606, -0.159534, -0.143656, -0.118973, 0.379501, 0.367298, 0.144355, 0.100242, 0.090954, 0.091297, 0.103922, 0.122328, 0.128131, 0.129807, 0.102283]"
[NH3+]Cc1csc(C(O)c2ccccc2Cl)n1,"[-0.436434, -0.001593, 0.190449, -0.271553, 0.078402, 0.135096, 0.192411, -0.617991, -0.041035, -0.118826, -0.095077, -0.071565, -0.158676, 0.109694, -0.111632, -0.416639, 0.399193, 0.399193, 0.399193, 0.119615, 0.119615, 0.197304, 0.074579, 0.434431, 0.121569, 0.115667, 0.119302, 0.135304]"
P([O-])([O-])(=O)c1cc2c(cc1)C([NH3+])(C([O-])=O)CC2,"[1.318564, -1.020193, -1.020193, -1.019573, -0.167523, -0.154339, 0.07802, -0.049503, -0.143526, -0.105161, 0.130359, -0.453692, 0.610539, -0.708025, -0.737598, -0.190443, -0.156476, 0.107621, 0.105527, 0.102764, 0.365754, 0.365754, 0.365754, 0.098116, 0.098116, 0.089677, 0.089677]"
CC(OCC#CC[NH+]1CCOCC1)n1cccc1-c1ccccc1,"[-0.421914, 0.32133, -0.338685, 0.097614, -0.09752, -0.127823, -0.019831, 0.013001, -0.093915, 0.046247, -0.30304, 0.046247, -0.093915, -0.073623, -0.088078, -0.20399, -0.263371, 0.082829, 0.034715, -0.133793, -0.092488, -0.105098, -0.092488, -0.133793, 0.134687, 0.134687, 0.134687, 0.05819, 0.106092, 0.106092, 0.162501, 0.162501, 0.235176, 0.133476, 0.133476, 0.081951, 0.081951, 0.081951, 0.081951, 0.133476, 0.133476, 0.12929, 0.128136, 0.141167, 0.110511, 0.10907, 0.107306, 0.10907, 0.110511]"
Cc1cccc(C)c1NC(=O)CCC(C[NH3+])C(C)C,"[-0.367793, 0.083764, -0.174855, -0.095937, -0.174855, 0.083764, -0.367793, 0.092714, -0.425019, 0.612317, -0.664947, -0.276158, -0.138721, -0.049184, 0.025021, -0.453344, 0.095633, -0.374379, -0.374379, 0.120471, 0.120471, 0.120471, 0.111955, 0.104968, 0.111955, 0.120471, 0.120471, 0.120471, 0.349332, 0.122827, 0.122827, 0.075134, 0.075134, 0.071442, 0.094548, 0.094548, 0.395198, 0.395198, 0.395198, 0.047655, 0.108902, 0.108902, 0.108902, 0.108902, 0.108902, 0.108902]"
[NH3+]Cc1nc2c([nH]1)C[NH+](Cc1ccccc1)CC2=O,"[-0.422249, -0.055411, 0.339716, -0.488582, -0.060211, 0.186975, -0.300902, -0.12464, 0.021593, -0.104163, 0.062364, -0.147597, -0.093666, -0.094503, -0.09278, -0.143804, -0.182759, 0.456379, -0.556038, 0.419315, 0.391993, 0.391242, 0.15236, 0.154395, 0.408259, 0.178036, 0.17833, 0.327155, 0.143339, 0.145296, 0.130667, 0.110382, 0.110312, 0.110695, 0.122357, 0.187561, 0.138581]"
Cc1ccc(C)c(-c2csc(CC(C)CO)n2)c1,"[-0.374553, 0.153633, -0.167485, -0.159478, 0.117107, -0.375909, -0.018582, 0.203982, -0.268216, 0.04842, 0.232432, -0.232814, 0.058091, -0.361375, 0.097004, -0.6438, -0.477028, -0.202349, 0.119335, 0.118276, 0.118312, 0.111918, 0.108227, 0.119021, 0.118985, 0.118136, 0.182848, 0.111838, 0.114206, 0.055571, 0.103978, 0.10272, 0.107945, 0.05512, 0.047285, 0.445018, 0.112178]"
CC(O)(c1ccccc1)c1cccn1-c1ccccc1CO,"[-0.432631, 0.321102, -0.626069, 0.00132, -0.12332, -0.096133, -0.104784, -0.096133, -0.12332, 0.052959, -0.261111, -0.231025, -0.104936, -0.037526, 0.104135, -0.145048, -0.090713, -0.092167, -0.135138, 0.008092, 0.102976, -0.60695, 0.124128, 0.124128, 0.124128, 0.43479, 0.101118, 0.104968, 0.104217, 0.104968, 0.101118, 0.129292, 0.133661, 0.128831, 0.117699, 0.110439, 0.110627, 0.103098, 0.059914, 0.059914, 0.439379]"
CCC1CN(C)c2nc(Br)ccc2O1,"[-0.316919, -0.140056, 0.183151, -0.117699, -0.136306, -0.212284, 0.241253, -0.444233, 0.242845, -0.167077, -0.2028, -0.134029, 0.132339, -0.275066, 0.10172, 0.10172, 0.10172, 0.08665, 0.08665, 0.057668, 0.098398, 0.098398, 0.10685, 0.10685, 0.10685, 0.144531, 0.148874]"
s1c(=NC(=O)C2C(C)(C)C2(C)C)n(CCOC)c(C)c1C,"[-0.034846, 0.319371, -0.606214, 0.624909, -0.615911, -0.289747, 0.174134, -0.373197, -0.372804, 0.183976, -0.371612, -0.374464, -0.07245, -0.061823, 0.041952, -0.302503, -0.134338, 0.13777, -0.384295, -0.015189, -0.344038, 0.114044, 0.11011, 0.108914, 0.111384, 0.105783, 0.104455, 0.107068, 0.109836, 0.114297, 0.111136, 0.110744, 0.109422, 0.112639, 0.105025, 0.097419, 0.079846, 0.068036, 0.108799, 0.091327, 0.087537, 0.126337, 0.140441, 0.145989, 0.131301, 0.132997, 0.126428]"
Cc1ccc(S(=O)(=O)Nc2[nH]nnc2C#N)cc1,"[-0.392128, 0.213199, -0.152032, -0.053607, -0.152925, 1.210501, -0.592782, -0.592782, -0.544369, 0.351383, -0.204136, -0.106087, -0.267309, -0.053772, 0.329116, -0.504903, -0.053607, -0.152032, 0.133773, 0.133773, 0.133773, 0.137584, 0.138766, 0.388443, 0.375807, 0.138766, 0.137584]"
COC(=O)N1C(C)C2C=CC1C(C(=O)[O-])C2C(=O)[O-],"[-0.122089, -0.271221, 0.685362, -0.710518, -0.277864, 0.16177, -0.3899, -0.039411, -0.098802, -0.168137, 0.142427, -0.170009, 0.706986, -0.870715, -0.777158, -0.139783, 0.719366, -0.843388, -0.823442, 0.108268, 0.108268, 0.108268, 0.050363, 0.113744, 0.113744, 0.113744, 0.08857, 0.10772, 0.118825, 0.077081, 0.084241, 0.093692]"
s1nnc(C)c1C1=NNC2SC(c3occc3)=NN12,"[0.201037, -0.236758, -0.196137, 0.241462, -0.388994, -0.132474, 0.239933, -0.237538, -0.281502, 0.189649, -0.118273, 0.119955, 0.137964, -0.153402, 0.059741, -0.196591, -0.191462, -0.311293, -0.087225, 0.13337, 0.134893, 0.141066, 0.354215, 0.110902, 0.140537, 0.159558, 0.167368]"
S1(=O)(=O)c2c3n(cc(C([O-])=O)c(=O)c3cc(F)c2)CC1,"[1.161471, -0.656635, -0.667254, -0.159147, 0.145225, -0.007789, 0.049882, -0.26166, 0.732814, -0.817795, -0.823276, 0.419887, -0.641518, -0.066249, -0.188336, 0.299659, -0.153243, -0.171532, -0.027321, -0.360049, 0.157348, 0.161491, 0.181764, 0.164683, 0.10639, 0.221153, 0.200037]"
NC1=NC2(CCCCC2)n2c(nc3ccccc23)N1,"[-0.738171, 0.608605, -0.71102, 0.408731, -0.211554, -0.116468, -0.12411, -0.116468, -0.211554, -0.220224, 0.498121, -0.662844, 0.159458, -0.182147, -0.121823, -0.119956, -0.185372, 0.111639, -0.463479, 0.379611, 0.379611, 0.092346, 0.092346, 0.069647, 0.069647, 0.070804, 0.070804, 0.069647, 0.069647, 0.092346, 0.092346, 0.122936, 0.10565, 0.107393, 0.122125, 0.391728]"
Cc1c(Br)cc2c(c1C)OCCC2([NH3+])C(=O)[O-],"[-0.36424, 0.079987, 0.03029, -0.13875, -0.165135, -0.105022, 0.17771, 0.012134, -0.352427, -0.255994, 0.063618, -0.248647, 0.153399, -0.487599, 0.648852, -0.770771, -0.753182, 0.124799, 0.124799, 0.124799, 0.125764, 0.120978, 0.120978, 0.120978, 0.087566, 0.087566, 0.127294, 0.127294, 0.394322, 0.394322, 0.394322]"
COCCC[NH+](C)C(C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F,"[-0.130015, -0.317618, 0.076949, -0.19422, -0.037793, 0.015204, -0.256537, 0.019512, -0.381601, 0.54294, -0.611538, -0.38628, 0.012733, 0.131096, -0.097368, 0.07956, -0.092694, 0.115822, -0.086926, 0.07956, -0.092694, 0.131096, -0.097368, 0.092569, 0.092569, 0.092569, 0.060785, 0.060785, 0.1004, 0.1004, 0.125503, 0.125503, 0.326515, 0.149721, 0.149721, 0.149721, 0.127298, 0.14523, 0.14523, 0.14523, 0.388431]"
OCC1CCC[NH+]1CC1=Cc2cc(Cl)cc(Cl)c2OC1,"[-0.605614, 0.049936, 0.104358, -0.176058, -0.130276, -0.033875, -0.031516, -0.098532, 0.047229, -0.18897, 0.033618, -0.206214, 0.14775, -0.140987, -0.217429, 0.056154, -0.105639, 0.158427, -0.245935, 0.032515, 0.45041, 0.08369, 0.08369, 0.103989, 0.095275, 0.095275, 0.091424, 0.091424, 0.11297, 0.11297, 0.312078, 0.131486, 0.131486, 0.15789, 0.151481, 0.158094, 0.093715, 0.093715]"
C=CCC(C)(CC=C)NC(=O)c1ccccc1C(=O)[O-],"[-0.356299, -0.002259, -0.212927, 0.327791, -0.416868, -0.212927, -0.002259, -0.356299, -0.448799, 0.556843, -0.654942, -0.074764, -0.104104, -0.098756, -0.080592, -0.119996, -0.063003, 0.688926, -0.804643, -0.765938, 0.134329, 0.134329, 0.083288, 0.097887, 0.097887, 0.120591, 0.120591, 0.120591, 0.097887, 0.097887, 0.083288, 0.134329, 0.134329, 0.287003, 0.113566, 0.114173, 0.113279, 0.116583]"
O=C1NC(O)=NC1=Cc1ccc(Br)s1,"[-0.609779, 0.555892, -0.494772, 0.656353, -0.509407, -0.650505, 0.075951, -0.139859, 0.046907, -0.132364, -0.167772, 0.012023, -0.053242, 0.054469, 0.414178, 0.497871, 0.141286, 0.146505, 0.156267]"
CCn1c2ccccc2c2cc(CNn3cnnc3)ccc12,"[-0.354582, 0.03016, -0.10461, 0.123771, -0.201145, -0.093285, -0.142358, -0.120954, -0.04117, -0.034999, -0.168955, 0.051438, -0.054666, -0.360299, 0.138861, 0.072104, -0.37755, -0.37755, 0.072104, -0.140878, -0.19257, 0.123561, 0.112808, 0.112808, 0.112808, 0.083353, 0.083353, 0.124146, 0.104083, 0.104505, 0.112411, 0.125733, 0.081146, 0.081146, 0.309111, 0.185365, 0.185365, 0.11003, 0.125397]"
CC(=O)OC1CC2CC(OC2(C)C)C1(C)OC(C)=O,"[-0.514545, 0.727458, -0.636195, -0.282306, 0.118623, -0.21583, -0.05117, -0.248389, 0.114518, -0.432508, 0.366048, -0.427698, -0.427698, 0.254342, -0.42788, -0.335598, 0.736863, -0.516884, -0.616092, 0.170405, 0.170405, 0.170405, 0.073991, 0.100437, 0.100437, 0.08009, 0.107947, 0.107947, 0.030337, 0.130103, 0.130103, 0.130103, 0.130103, 0.130103, 0.130103, 0.138096, 0.138096, 0.138096, 0.169211, 0.169211, 0.169211]"
S=C(N)CCCCN1N=C(c2ccccc2)CCC1=O,"[-0.79747, 0.47128, -0.521986, -0.225551, -0.097522, -0.147493, -0.04819, -0.017398, -0.358196, 0.224672, 0.013722, -0.131842, -0.092385, -0.097435, -0.090154, -0.131386, -0.184818, -0.251942, 0.53572, -0.645123, 0.395313, 0.387934, 0.114248, 0.119242, 0.07822, 0.082326, 0.083374, 0.086152, 0.088216, 0.091027, 0.107442, 0.111788, 0.107466, 0.109394, 0.114156, 0.122408, 0.120251, 0.133104, 0.14144]"
Clc1ccccc1COc1nccnc1NC1=NCCN1,"[-0.10368, 0.099993, -0.163189, -0.069565, -0.096726, -0.11185, -0.013617, 0.037486, -0.288239, 0.280091, -0.412338, 0.025798, 0.054528, -0.407181, 0.27439, -0.44594, 0.543951, -0.644392, 0.027703, 0.014058, -0.443225, 0.140942, 0.122308, 0.116761, 0.124178, 0.092495, 0.092495, 0.114806, 0.112305, 0.324982, 0.07961, 0.07961, 0.072525, 0.072525, 0.296404]"
COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)n1C,"[-0.129594, -0.243932, 0.573259, -0.592353, -0.047302, -0.166157, -0.170654, -0.094996, 1.207905, -0.641737, -0.641737, -0.582347, 0.421482, -0.418351, -0.418351, -0.418351, 0.120795, -0.251797, 0.113988, 0.113988, 0.113988, 0.152906, 0.152248, 0.36498, 0.121039, 0.121039, 0.121039, 0.121039, 0.121039, 0.121039, 0.121039, 0.121039, 0.121039, 0.130923, 0.130923, 0.130923]"
Nc1cc(Cl)cc2c1N(S(=O)(=O)CC[NH3+])CC2,"[-0.681291, 0.253063, -0.306262, 0.16757, -0.15743, -0.274308, 0.076184, 0.008739, -0.321216, 1.20616, -0.632494, -0.632494, -0.372389, 0.08718, -0.431345, -0.009426, -0.16703, 0.343855, 0.343855, 0.151296, 0.139377, 0.197162, 0.197162, 0.108082, 0.108082, 0.401529, 0.401529, 0.401529, 0.090724, 0.090724, 0.105942, 0.105942]"
Cc1cccc(OCCCn2nnc(CO)c2C)c1,"[-0.369092, 0.187704, -0.215853, -0.068714, -0.250795, 0.272957, -0.286783, 0.077355, -0.187917, -0.052868, 0.121011, -0.234342, -0.340306, 0.030337, 0.098689, -0.624877, 0.12568, -0.385234, -0.311709, 0.11835, 0.11835, 0.11835, 0.108032, 0.106955, 0.13026, 0.074609, 0.074609, 0.098994, 0.098994, 0.112631, 0.112631, 0.076249, 0.076249, 0.431241, 0.143524, 0.143524, 0.143524, 0.127675]"
COc1cc(Cl)c(OC)c2c1CC(CO)CN2,"[-0.132146, -0.222066, 0.229173, -0.349764, 0.078662, -0.116759, 0.048344, -0.271423, -0.127092, 0.115567, -0.109974, -0.168971, -0.0271, 0.101859, -0.636554, 0.008644, -0.39592, 0.107925, 0.107925, 0.107925, 0.139894, 0.100478, 0.100478, 0.100478, 0.084188, 0.084188, 0.066155, 0.052231, 0.052231, 0.436161, 0.065116, 0.065116, 0.305027]"
CC(c1ccccn1)[NH+](C)Cc1cccn1-c1nccs1,"[-0.391427, 0.084962, 0.194605, -0.184614, -0.012006, -0.147454, 0.113798, -0.435691, 0.008017, -0.247367, -0.103811, 0.103827, -0.224747, -0.177273, -0.080627, -0.049567, 0.237088, -0.357361, 0.033433, -0.225612, 0.068016, 0.139767, 0.139767, 0.139767, 0.121778, 0.150757, 0.121624, 0.131446, 0.094864, 0.290409, 0.141549, 0.141549, 0.141549, 0.143734, 0.143734, 0.159114, 0.139901, 0.139006, 0.129179, 0.18432]"
N#Cc1c(Cl)nsc1N1CCc2c(ncn2C2CC2)C1,"[-0.552932, 0.345753, -0.222276, 0.30158, -0.060234, -0.468908, 0.166054, 0.140557, -0.042838, -0.02753, -0.192916, 0.048466, 0.09531, -0.560382, 0.095439, -0.018431, 0.082076, -0.247778, -0.247778, -0.056452, 0.111228, 0.111228, 0.114448, 0.114448, 0.136548, 0.090177, 0.128879, 0.128879, 0.128879, 0.128879, 0.114814, 0.114814]"
FC(F)(F)c1nc2ncnn2c(Cl)c1Br,"[-0.23641, 0.741896, -0.23641, -0.23641, 0.076197, -0.355599, 0.448671, -0.521285, 0.233475, -0.341035, 0.080631, 0.213405, 0.018822, -0.061251, 0.002716, 0.172589]"
O=C1CC(C(=O)[O-])c2sc(Br)cc21,"[-0.591793, 0.503351, -0.277836, -0.12074, 0.719813, -0.805076, -0.831203, 0.028951, 0.114462, 0.002191, -0.044602, -0.160205, -0.096764, 0.140342, 0.140342, 0.112543, 0.166224]"
Cc1csc2c(N3CCC(CO)C(O)C3)ncnc12,"[-0.355482, 0.083339, -0.221695, 0.07461, -0.181371, 0.349024, -0.189866, -0.02586, -0.176369, -0.079892, 0.113369, -0.642234, 0.214466, -0.644984, -0.106318, -0.451195, 0.263195, -0.480769, 0.206252, 0.123509, 0.123509, 0.123509, 0.188844, 0.080339, 0.080339, 0.089261, 0.089261, 0.07685, 0.049979, 0.049979, 0.434482, 0.032148, 0.441675, 0.089811, 0.089811, 0.088476]"
CC(C)C(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)[NH3+],"[-0.369818, 0.109648, -0.369818, -0.136795, 0.126108, -0.135415, -0.062605, -0.12815, 1.001954, -0.607705, -0.607705, 0.265129, -0.177295, -0.177295, -0.062605, -0.135415, 0.219233, -0.40769, -0.46955, 0.107033, 0.107033, 0.107033, 0.055335, 0.107033, 0.107033, 0.107033, 0.100248, 0.131674, 0.133991, 0.140017, 0.133991, 0.131674, 0.076892, 0.132617, 0.132617, 0.132617, 0.393975, 0.393975, 0.393975]"
CCC(C)C([NH3+])c1nnc2ccc(Br)nn12,"[-0.320576, -0.118823, 0.019409, -0.361777, 0.086926, -0.447518, 0.179263, -0.285528, -0.368467, 0.243651, -0.077893, -0.141603, 0.235569, -0.063527, -0.2534, 0.102932, 0.104298, 0.103172, 0.100557, 0.084196, 0.08112, 0.072635, 0.111246, 0.121442, 0.107645, 0.127353, 0.393546, 0.394259, 0.404443, 0.187497, 0.177951]"
Cc1sc2ncn(C3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)c2c1C,"[-0.356994, 0.036194, 0.005695, 0.178314, -0.46933, 0.219997, -0.136221, 0.130956, -0.281042, 0.368704, -0.429789, -0.429789, -0.341043, 0.368704, -0.429789, -0.429789, -0.281042, 0.511869, -0.598016, -0.209257, 0.080284, -0.348815, 0.133367, 0.133367, 0.133367, 0.137934, 0.066186, 0.124354, 0.124354, 0.13739, 0.13739, 0.13739, 0.13739, 0.13739, 0.13739, 0.363905, 0.363905, 0.13739, 0.13739, 0.13739, 0.13739, 0.13739, 0.13739, 0.124354, 0.124354, 0.12069, 0.12069, 0.12069]"
O=C(NC1CC1)c1cc2occc2n1Cc1ccccc1F,"[-0.668973, 0.509597, -0.412039, 0.147123, -0.263723, -0.263723, -0.034126, -0.313835, 0.143963, -0.178179, 0.043755, -0.277152, 0.049298, -0.012138, -0.048401, -0.045029, -0.112666, -0.119779, -0.065245, -0.235525, 0.252843, -0.15347, 0.335836, 0.07611, 0.121841, 0.121841, 0.121841, 0.121841, 0.17868, 0.132435, 0.152568, 0.101849, 0.101849, 0.116445, 0.110697, 0.115028, 0.148563]"
CC(C)CC([NH3+])(c1ccccc1F)C(C)[NH+](C)C,"[-0.366982, 0.134735, -0.366982, -0.254341, 0.231622, -0.514948, -0.133515, -0.118375, -0.107891, -0.053804, -0.222409, 0.260574, -0.146277, 0.048996, -0.420172, 0.048438, -0.249732, -0.249732, 0.106068, 0.106068, 0.106068, 0.049207, 0.106068, 0.106068, 0.106068, 0.116686, 0.116686, 0.403557, 0.403557, 0.403557, 0.146967, 0.118938, 0.121377, 0.156329, 0.115114, 0.152175, 0.152175, 0.152175, 0.329728, 0.151027, 0.151027, 0.151027, 0.151027, 0.151027, 0.151027]"
CCSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O,"[-0.312375, -0.087188, -0.073213, 0.365532, -0.398251, 0.187383, -0.27176, 0.294907, -0.419967, -0.106662, -0.079759, -0.129742, -0.040952, -0.204194, 0.200153, -0.289097, 0.043977, -0.352827, 1.175699, -0.608817, -0.608817, 0.116166, 0.116166, 0.116166, 0.10287, 0.10287, 0.13908, 0.108879, 0.117996, 0.120391, 0.136583, 0.093638, 0.093638, 0.117177, 0.117177, 0.117177]"
OC1C/N=C(/c2ccccn2)c2ccccc2OC1,"[-0.647359, 0.21667, -0.061724, -0.394342, 0.207977, 0.179437, -0.144792, -0.033473, -0.134695, 0.099356, -0.397104, -0.081568, -0.109122, -0.114521, -0.066351, -0.208543, 0.219374, -0.309629, 0.003259, 0.446642, 0.046662, 0.083092, 0.083092, 0.109796, 0.125667, 0.1301, 0.091607, 0.118285, 0.116376, 0.113449, 0.144147, 0.084116, 0.084116]"
CNc1ccc(CC2CCC[NH+](Cc3cnc(NC)nc3)C2)nn1,"[-0.170458, -0.353265, 0.363332, -0.184979, -0.107346, 0.205467, -0.234665, 0.023953, -0.165415, -0.141157, -0.048968, 0.003427, -0.092861, -0.090449, 0.12857, -0.525992, 0.538647, -0.346015, -0.163548, -0.525992, 0.12857, -0.083626, -0.29533, -0.387821, 0.10337, 0.10337, 0.10337, 0.331207, 0.144573, 0.143832, 0.10284, 0.10284, 0.063414, 0.08599, 0.08599, 0.092309, 0.092309, 0.111501, 0.111501, 0.311846, 0.139661, 0.139661, 0.11755, 0.363008, 0.101323, 0.101323, 0.101323, 0.11755, 0.127132, 0.127132]"
CNc1nc(N2C(C)CCCC2C)nc2c1C(=O)CCC2,"[-0.162883, -0.30043, 0.426993, -0.568143, 0.512777, -0.203058, 0.18009, -0.38608, -0.180728, -0.120943, -0.180728, 0.18009, -0.38608, -0.579434, 0.339483, -0.340886, 0.489797, -0.625724, -0.257049, -0.098422, -0.208948, 0.101643, 0.101643, 0.101643, 0.309699, 0.047147, 0.113756, 0.113756, 0.113756, 0.082985, 0.082985, 0.073656, 0.073656, 0.082985, 0.082985, 0.047147, 0.113756, 0.113756, 0.113756, 0.112535, 0.112535, 0.081222, 0.081222, 0.106042, 0.106042]"
C=C[C@@H](CC(=O)N(Cc1ccco1)c1ccccn1)c1ccccc1,"[-0.323865, -0.059065, 0.009855, -0.301797, 0.572009, -0.638463, -0.216883, -0.095743, 0.186637, -0.252381, -0.200514, 0.020044, -0.163216, 0.347578, -0.201319, -0.017621, -0.159994, 0.111615, -0.45271, 0.078336, -0.150176, -0.095729, -0.113171, -0.095729, -0.150176, 0.134971, 0.134971, 0.078212, 0.069913, 0.125435, 0.125435, 0.121049, 0.121049, 0.168382, 0.147463, 0.132367, 0.128591, 0.121161, 0.12745, 0.092668, 0.106185, 0.107082, 0.106826, 0.107082, 0.106185]"
COc1cc(C)sc1-c1nc(C2CCCC2)nn1CC(=O)[O-],"[-0.125812, -0.216477, 0.247628, -0.322546, 0.142618, -0.366152, 0.020369, -0.246408, 0.283698, -0.566707, 0.337117, -0.036439, -0.140625, -0.114419, -0.114419, -0.140625, -0.485498, 0.158594, -0.216877, 0.724537, -0.792891, -0.823597, 0.110092, 0.110092, 0.110092, 0.1615, 0.135008, 0.135008, 0.135008, 0.0808, 0.074697, 0.074697, 0.064237, 0.064237, 0.064237, 0.064237, 0.074697, 0.074697, 0.130798, 0.130798]"
Cc1nc2ccc(Cl)cn2c1C(N)c1cccnc1,"[-0.376348, 0.239359, -0.638093, 0.293835, -0.17088, -0.137995, 0.099753, -0.119876, -0.083785, 0.025744, -0.042243, 0.151651, -0.708881, 0.016639, -0.09171, -0.136233, 0.09523, -0.433343, 0.069111, 0.125681, 0.125681, 0.125681, 0.154939, 0.143499, 0.161012, 0.066571, 0.310545, 0.310545, 0.126716, 0.128637, 0.090245, 0.07831]"
O=c1oc2ccc(Cl)cc2cc1Br,"[-0.614078, 0.590942, -0.229243, 0.236126, -0.178388, -0.114376, 0.141436, -0.135774, -0.17318, 0.007027, -0.050963, -0.073423, -0.061241, 0.164584, 0.146497, 0.161427, 0.182626]"
[S+](O)(c1c(C#N)c(OC)cc(OC)c1)Cc1ccccc1,"[0.672843, -0.499659, -0.028507, -0.130236, 0.303562, -0.494062, 0.3048, -0.187288, -0.135498, -0.348425, 0.335339, -0.19222, -0.139326, -0.238359, -0.312291, 0.0947, -0.143086, -0.095204, -0.090185, -0.093454, -0.143578, 0.502782, 0.119535, 0.122219, 0.117619, 0.173108, 0.119569, 0.117719, 0.120609, 0.176765, 0.199056, 0.208047, 0.122325, 0.113183, 0.112597, 0.113323, 0.121677]"
SC1=N/C(=C\[C@@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N1,"[-0.158601, 0.398531, -0.549262, 0.067778, -0.086104, -0.181453, 0.510764, -0.564954, -0.022194, 0.173255, -0.188202, -0.077494, -0.122285, -0.077494, -0.188202, -0.323824, 0.308468, -0.407304, 0.555631, -0.601288, -0.430186, 0.246861, 0.143848, 0.166783, 0.113503, 0.112685, 0.107734, 0.112685, 0.113503, 0.147833, 0.147833, 0.147833, 0.403321]"
[O-]C(=O)C(c1c(-n2cccc2)n(-c2ccccc2)nc1)C,"[-0.797676, 0.714744, -0.852371, -0.067016, -0.066963, 0.131073, -0.012518, -0.092116, -0.207493, -0.206144, -0.088808, 0.083458, 0.142639, -0.162238, -0.081648, -0.099376, -0.077864, -0.164437, -0.402748, -0.023018, -0.331673, 0.073837, 0.138203, 0.134284, 0.133932, 0.134567, 0.121811, 0.116055, 0.108065, 0.113227, 0.125404, 0.129675, 0.111538, 0.111624, 0.109971]"
Cc1nn(CCO)c(C)c1-n1ccnc1-c1ccncc1,"[-0.37345, 0.200009, -0.475444, 0.132108, -0.105758, 0.112872, -0.630124, 0.128874, -0.386667, -0.092715, 0.017901, -0.114745, -0.023678, -0.534175, 0.240989, 0.060235, -0.164301, 0.117946, -0.424886, 0.111265, -0.16482, 0.13685, 0.123359, 0.135782, 0.105312, 0.113873, 0.056854, 0.067736, 0.445744, 0.140694, 0.143266, 0.144075, 0.161755, 0.127687, 0.131463, 0.096727, 0.101317, 0.136071]"
O=S(=O)(c1ccccc1)C(O)CC(F)(F)F,"[-0.652185, 1.055136, -0.652185, -0.112392, -0.078593, -0.086844, -0.05687, -0.086844, -0.078593, 0.12499, -0.582159, -0.405213, 0.808363, -0.261034, -0.261034, -0.261034, 0.129449, 0.126336, 0.122149, 0.126336, 0.129449, 0.135805, 0.47004, 0.173463, 0.173463]"
Cc1cn(C2c3ccccc3C3(CC[NH2+]CC3)C2O)cn1,"[-0.382835, 0.23016, -0.209579, 0.017962, 0.010374, -0.004351, -0.131845, -0.09907, -0.098979, -0.139361, 0.007417, 0.05661, -0.20652, -0.004867, -0.204313, -0.004867, -0.20652, 0.169573, -0.595396, 0.095404, -0.595374, 0.125325, 0.125325, 0.125325, 0.162256, 0.106055, 0.115059, 0.108221, 0.108397, 0.114265, 0.101071, 0.101071, 0.105854, 0.105854, 0.379588, 0.379588, 0.105854, 0.105854, 0.101071, 0.101071, 0.056165, 0.434365, 0.128744]"
COc1cccc(OC)c1-c1cnn(C)c(=O)c1C[NH3+],"[-0.13074, -0.208347, 0.251911, -0.278105, -0.024605, -0.276998, 0.24541, -0.209997, -0.13287, -0.204058, 0.092474, -0.010354, -0.252702, 0.131196, -0.256173, 0.419481, -0.630007, -0.099735, 0.029781, -0.423967, 0.108112, 0.108112, 0.108112, 0.129575, 0.114385, 0.129575, 0.108112, 0.108112, 0.108112, 0.13448, 0.13418, 0.13418, 0.13418, 0.121107, 0.121107, 0.388989, 0.388989, 0.388989]"
COC(=O)c1c(OC(C)=O)c2ccccc2c(=O)n1C,"[-0.135521, -0.22635, 0.583022, -0.540502, -0.069755, 0.129629, -0.295362, 0.727773, -0.513737, -0.598286, 0.020152, -0.121016, -0.05884, -0.082969, -0.084921, -0.077889, 0.479205, -0.656964, -0.019646, -0.234195, 0.121199, 0.121199, 0.121199, 0.177795, 0.177795, 0.177795, 0.124675, 0.123308, 0.118907, 0.117862, 0.13148, 0.13148, 0.13148]"
Brc1c(O)ccc(CC(=[NH+]OC)C(=O)NCCS)c1,"[-0.09348, -0.02769, 0.288918, -0.520481, -0.201408, -0.127073, 0.080352, -0.277191, 0.229639, -0.044662, -0.06004, -0.18651, 0.49304, -0.586832, -0.362813, 0.035742, -0.127598, -0.299962, -0.174391, 0.434, 0.143393, 0.131224, 0.195572, 0.176268, 0.355693, 0.129547, 0.148589, 0.137967, 0.367478, 0.087719, 0.087218, 0.106967, 0.132704, 0.184001, 0.144099]"
Cc1cc(C(=O)C(C#N)c2ccc(Cl)cc2)c(C)o1,"[-0.410448, 0.288508, -0.296211, -0.206465, 0.477656, -0.540091, -0.183314, 0.371571, -0.526489, 0.073978, -0.121268, -0.150958, 0.157824, -0.144436, -0.150958, -0.121268, 0.337334, -0.435193, -0.20742, 0.141923, 0.141923, 0.141923, 0.164639, 0.18091, 0.135479, 0.142329, 0.142329, 0.135479, 0.153572, 0.153572, 0.153572]"
Nc1nncn1C(=O)COc1ccc(Cl)cc1Cl,"[-0.662614, 0.542801, -0.516546, -0.328996, 0.10339, -0.199256, 0.569126, -0.48634, -0.110884, -0.290356, 0.180299, -0.157962, -0.147721, 0.15874, -0.133629, -0.21202, 0.071394, -0.085178, 0.388819, 0.388819, 0.170601, 0.146635, 0.146635, 0.156384, 0.144682, 0.163179]"
O=S(=O)(Nc1ncccc1Br)c1ccccc1,"[-0.631003, 1.21738, -0.631003, -0.608133, 0.358136, -0.424285, 0.110578, -0.123236, -0.071696, -0.006139, -0.083015, -0.127484, -0.074817, -0.084108, -0.058983, -0.084108, -0.074817, 0.381488, 0.101051, 0.135057, 0.146614, 0.128282, 0.126362, 0.123229, 0.126362, 0.128282]"
COC(=O)Cc1cc(=O)[nH]c([NH+]=C(N)Nc2ccccc2OC)n1,"[-0.128654, -0.260043, 0.675058, -0.612967, -0.369564, 0.377344, -0.415258, 0.624745, -0.685133, -0.425668, 0.58715, -0.484726, 0.64831, -0.640518, -0.385769, 0.092129, -0.150533, -0.127535, -0.057082, -0.229135, 0.192206, -0.205969, -0.132843, -0.564818, 0.114361, 0.114361, 0.114361, 0.170373, 0.170373, 0.178743, 0.36912, 0.410877, 0.40423, 0.40423, 0.395635, 0.137076, 0.11493, 0.11783, 0.134338, 0.109479, 0.109479, 0.109479]"
COC(=O)NC1C[NH+](Cc2ccccc2)CC1C(=O)OC,"[-0.122281, -0.29916, 0.747128, -0.696917, -0.502614, 0.163887, -0.109274, 0.050062, -0.106898, 0.06118, -0.145941, -0.090508, -0.09847, -0.090508, -0.145941, -0.058605, -0.202678, 0.632591, -0.588596, -0.238125, -0.132306, 0.109475, 0.109475, 0.109475, 0.358011, 0.084615, 0.13771, 0.13771, 0.327173, 0.133593, 0.133593, 0.125644, 0.108817, 0.110874, 0.108817, 0.125644, 0.119994, 0.119994, 0.168222, 0.115047, 0.115047, 0.115047]"
O=C1C=C2[C@](C)([C@H]3O[C@@]13C(=C)CO)[C@@H](C)[C@H](O)CC2,"[-0.566265, 0.46127, -0.332853, 0.161614, 0.067139, -0.374971, 0.059482, -0.32854, 0.075768, 0.047713, -0.364504, 0.093095, -0.612814, -0.025596, -0.36282, 0.241417, -0.670511, -0.205858, -0.171567, 0.149747, 0.125603, 0.125603, 0.125603, 0.112017, 0.147233, 0.147233, 0.069653, 0.069653, 0.439197, 0.072743, 0.113113, 0.113113, 0.113113, 0.02911, 0.444329, 0.096174, 0.096174, 0.109693, 0.109693]"
CN(C)S(=O)(=O)N1CCCC1c1nccnc1Cl,"[-0.218868, -0.210846, -0.218868, 1.204719, -0.629528, -0.629528, -0.345379, 0.000801, -0.127838, -0.160243, 0.081174, 0.121851, -0.296917, 0.049894, 0.075412, -0.357854, 0.209892, -0.090492, 0.11879, 0.11879, 0.11879, 0.11879, 0.11879, 0.11879, 0.069859, 0.069859, 0.089483, 0.089483, 0.100417, 0.100417, 0.071108, 0.115903, 0.123352]"
c1ccc2c(c1)nnn2[O+]=C(N1CCCC1)N1CCCC1,"[-0.091467, -0.059407, -0.148317, 0.056785, 0.106585, -0.119203, -0.196786, -0.090327, 0.097512, -0.189683, 0.425876, -0.09319, -0.027948, -0.132293, -0.132293, -0.027948, -0.09319, -0.027948, -0.132293, -0.132293, -0.027948, 0.125603, 0.12803, 0.146736, 0.145394, 0.094656, 0.094656, 0.091595, 0.091595, 0.091595, 0.091595, 0.094656, 0.094656, 0.094656, 0.094656, 0.091595, 0.091595, 0.091595, 0.091595, 0.094656, 0.094656]"
C[NH+]1CCc2oc(N)c(C(=O)C(C)(C)c3ccccc3)c2C1,"[-0.241456, 0.031015, -0.026553, -0.21059, 0.146324, -0.228071, 0.455446, -0.669604, -0.310792, 0.444983, -0.579059, 0.086034, -0.377057, -0.377057, 0.053023, -0.149589, -0.092411, -0.111281, -0.092411, -0.149589, -0.085549, -0.041893, 0.144277, 0.144277, 0.144277, 0.345394, 0.120569, 0.120569, 0.121846, 0.121846, 0.381785, 0.381785, 0.119628, 0.119628, 0.119628, 0.119628, 0.119628, 0.119628, 0.107445, 0.106634, 0.106743, 0.106634, 0.107445, 0.123419, 0.123419]"
CCC[NH+]=C(N)N(C)[C@H](C)c1ccccc1Cl,"[-0.323852, -0.105563, 0.031432, -0.421051, 0.536733, -0.662961, -0.196931, -0.224671, 0.13432, -0.384769, -0.025798, -0.116093, -0.101075, -0.071619, -0.159431, 0.102925, -0.104802, 0.102948, 0.102948, 0.102948, 0.074327, 0.074327, 0.081006, 0.081006, 0.34176, 0.406741, 0.406741, 0.123779, 0.123779, 0.123779, 0.086055, 0.125698, 0.125698, 0.125698, 0.120397, 0.114393, 0.115588, 0.133585]"
CCOC(=O)N1CCN(C(O)=CSc2ccc(C)cc2)CC1,"[-0.363965, 0.129779, -0.311, 0.677838, -0.703147, -0.207687, -0.044242, -0.042915, -0.170653, 0.430368, -0.511551, -0.483786, -0.108377, 0.054873, -0.143512, -0.158806, 0.13929, -0.370143, -0.158806, -0.143512, -0.042915, -0.044242, 0.1186, 0.1186, 0.1186, 0.06944, 0.06944, 0.089516, 0.089516, 0.092239, 0.092239, 0.429342, 0.137454, 0.109586, 0.112193, 0.115019, 0.115019, 0.115019, 0.112193, 0.109586, 0.092239, 0.092239, 0.089516, 0.089516]"
COC(=O)C(C)(C)[NH+]1CCN(c2ccccc2)CC1,"[-0.135412, -0.212089, 0.54606, -0.542851, 0.186942, -0.425112, -0.425112, -0.066443, -0.060561, -0.049646, -0.19681, 0.176884, -0.213072, -0.08232, -0.148964, -0.08232, -0.213072, -0.049646, -0.060561, 0.119982, 0.119982, 0.119982, 0.149935, 0.149935, 0.149935, 0.149935, 0.149935, 0.149935, 0.335973, 0.133279, 0.133279, 0.094022, 0.094022, 0.116434, 0.106142, 0.104216, 0.106142, 0.116434, 0.094022, 0.094022, 0.133279, 0.133279]"
CC(c1cn2ncsc2n1)n1cc(-c2nccn2C)nn1,"[-0.378846, 0.116163, 0.129572, -0.200328, 0.15449, -0.246186, 0.000501, 0.078174, 0.194626, -0.521433, 0.138939, -0.122943, 0.06591, 0.225751, -0.54354, -0.033541, -0.131364, 0.075356, -0.228284, -0.291497, -0.190027, 0.115353, 0.128342, 0.135161, 0.11498, 0.174106, 0.207136, 0.184216, 0.126451, 0.150784, 0.116201, 0.117572, 0.138204]"
[O-]C(=O)c1c(-c2oc(C=C(C#N)C#N)cc2)cccc1,"[-0.807018, 0.695518, -0.821739, -0.067898, -0.005514, 0.250593, -0.186915, 0.181658, -0.091766, -0.040293, 0.319483, -0.501624, 0.312927, -0.476976, -0.15057, -0.214098, -0.118177, -0.092688, -0.081656, -0.111093, 0.194521, 0.165815, 0.17308, 0.123771, 0.116521, 0.115181, 0.118956]"
NC(=O)c1ccc(NC(=O)C2CC[NH2+]C2)cc1Cl,"[-0.686375, 0.640235, -0.72236, -0.138658, -0.073406, -0.20094, 0.28006, -0.409184, 0.573393, -0.597715, -0.127264, -0.166427, 0.013205, -0.183284, -0.007623, -0.267922, 0.151971, -0.123592, 0.395456, 0.395456, 0.132127, 0.124254, 0.353902, 0.121444, 0.10453, 0.10453, 0.10262, 0.10262, 0.366522, 0.366522, 0.102541, 0.102541, 0.170818]"
Cc1cc(CN2CCOCC2)c(NC(=O)c2ccco2)s1,"[-0.358499, 0.112232, -0.237149, -0.007596, -0.046119, -0.22323, -0.074121, 0.054551, -0.365143, 0.047274, -0.078035, 0.08816, -0.383322, 0.537541, -0.68963, 0.043766, -0.166826, -0.191298, 0.067615, -0.142119, -0.048763, 0.128006, 0.128006, 0.128006, 0.124287, 0.072433, 0.072433, 0.074608, 0.074608, 0.064977, 0.064977, 0.064977, 0.064977, 0.074608, 0.074608, 0.376109, 0.170424, 0.160978, 0.141687]"
NC(=[NH2+])c1cc(Cl)ccc1OCc1ccco1,"[-0.618579, 0.564497, -0.612414, -0.135271, -0.157958, 0.134772, -0.137906, -0.100609, -0.199828, 0.252328, -0.243876, -0.012808, 0.176919, -0.245434, -0.196495, 0.009033, -0.151927, 0.409583, 0.314609, 0.41095, 0.395066, 0.161636, 0.146309, 0.158456, 0.114451, 0.108646, 0.160697, 0.151307, 0.143844]"
CCc1[nH]c(=O)c(C#N)cc1C(=O)NCc1ccc(C)cc1,"[-0.309429, -0.164882, 0.304743, -0.337066, 0.553846, -0.680035, -0.150862, 0.344364, -0.521271, -0.010621, -0.197368, 0.570968, -0.668973, -0.390888, -0.002185, 0.057271, -0.142613, -0.160721, 0.156203, -0.373537, -0.161703, -0.145742, 0.116982, 0.102288, 0.113864, 0.12145, 0.110331, 0.387901, 0.167421, 0.347187, 0.078672, 0.084426, 0.114371, 0.108946, 0.118054, 0.117663, 0.117845, 0.111002, 0.112096]"
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccnc(OCC)c1,"[-0.381213, -0.009628, -0.004165, -0.031144, 0.109671, -0.530212, 0.05373, 0.06224, -0.137668, -0.094368, -0.105644, -0.094368, -0.137668, 0.168207, -0.424782, 0.578159, -0.630252, 0.030438, -0.207931, 0.133254, -0.483593, 0.440689, -0.280865, 0.125151, -0.365663, -0.273189, 0.281827, 0.141765, 0.141765, 0.145739, 0.107321, 0.107658, 0.106924, 0.107658, 0.107321, 0.368857, 0.131079, 0.098807, 0.062841, 0.062841, 0.117703, 0.117703, 0.117703, 0.165308]"
COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C,"[-0.133681, -0.221094, 0.62533, -0.607636, -0.264706, 0.288463, -0.398915, -0.30047, 0.019636, 0.510016, -0.514172, -0.157832, -0.068334, -0.118411, -0.142374, 0.111459, 0.170005, -0.100983, 0.210402, -0.217807, -0.181238, 0.221593, -0.390941, 0.114212, 0.114212, 0.114212, 0.142953, 0.142953, 0.142953, 0.141271, 0.141504, 0.176427, 0.143666, 0.143666, 0.143666]"
CC1CC2OC(=O)C3=C2C(CCC3O)C12CC(c1ccoc1)OC2=O,"[-0.371094, 0.047822, -0.213266, 0.169829, -0.352731, 0.606755, -0.602884, -0.208081, 0.07365, -0.049175, -0.15782, -0.185219, 0.271052, -0.644246, -0.036896, -0.25764, 0.217239, -0.049211, -0.253365, 0.022761, -0.137744, -0.02665, -0.323075, 0.600346, -0.591903, 0.11873, 0.11873, 0.11873, 0.065868, 0.111157, 0.111157, 0.107312, 0.100727, 0.092412, 0.092412, 0.097564, 0.097564, 0.044776, 0.424356, 0.119205, 0.119205, 0.086406, 0.161308, 0.131877, 0.13205]"
CCCC[C@H](C(N)=O)[NH+]1CCC(=Cc2cc(C)on2)CC1,"[-0.329626, -0.07135, -0.130941, -0.183965, -0.016436, 0.602302, -0.668475, -0.682634, -0.03324, -0.029597, -0.19681, 0.165691, -0.270246, 0.249678, -0.371774, 0.331783, -0.414484, -0.111375, -0.344296, -0.19681, -0.029597, 0.09823, 0.09823, 0.09823, 0.065779, 0.065779, 0.07523, 0.07523, 0.101311, 0.101311, 0.143608, 0.39362, 0.39362, 0.329866, 0.120374, 0.120374, 0.112701, 0.112701, 0.131773, 0.183455, 0.14821, 0.14821, 0.14821, 0.112701, 0.112701, 0.120374, 0.120374]"
O=c1n(CCC2OCCCO2)nc(-c2cccs2)n1C1CC1,"[-0.66242, 0.55734, -0.02426, -0.014563, -0.253166, 0.382477, -0.384926, 0.084366, -0.214585, 0.084366, -0.384926, -0.412016, 0.279771, -0.076467, -0.120414, -0.113212, -0.176589, 0.089993, -0.187896, 0.109993, -0.247892, -0.247892, 0.090307, 0.090307, 0.106705, 0.106705, 0.021073, 0.064454, 0.064454, 0.098638, 0.098638, 0.064454, 0.064454, 0.137491, 0.137515, 0.17234, 0.093053, 0.130582, 0.130582, 0.130582, 0.130582]"
CNC(=O)C1(Cc2ccccc2-c2ccsc2)C[NH2+]CCO1,"[-0.157863, -0.336376, 0.498156, -0.644633, 0.161388, -0.283096, 0.065748, -0.141852, -0.099489, -0.102023, -0.133773, 0.013823, 0.05198, -0.158035, -0.188001, 0.094525, -0.248243, -0.109636, -0.173709, -0.051025, 0.02868, -0.326931, 0.109966, 0.109966, 0.109966, 0.285221, 0.124087, 0.124087, 0.107518, 0.10776, 0.107134, 0.109701, 0.137809, 0.163944, 0.166451, 0.141844, 0.141844, 0.377822, 0.377822, 0.123072, 0.123072, 0.095649, 0.095649]"
CCCCC(c1nnnn1C(C)(C)CC)[NH+]1CC[NH+](C)CC1,"[-0.326262, -0.070876, -0.128088, -0.182146, 0.029631, 0.197509, -0.316457, -0.125459, -0.138003, 0.037834, 0.3123, -0.428847, -0.428847, -0.160054, -0.315289, -0.032758, -0.07793, -0.076283, 0.036569, -0.252208, -0.076283, -0.07793, 0.099341, 0.099341, 0.099341, 0.069604, 0.069604, 0.079369, 0.079369, 0.109083, 0.109083, 0.113027, 0.139101, 0.139101, 0.139101, 0.139101, 0.139101, 0.139101, 0.083011, 0.083011, 0.10977, 0.10977, 0.10977, 0.342968, 0.151414, 0.151414, 0.149731, 0.149731, 0.350132, 0.148366, 0.148366, 0.148366, 0.149731, 0.149731, 0.151414, 0.151414]"
O=C(OC1ON2c3c(cccc3)C(=O)C2(c2ccccc2)C1)C,"[-0.633157, 0.739811, -0.348138, 0.362114, -0.282465, -0.078527, 0.138959, -0.128061, -0.051889, -0.109658, -0.033804, -0.166089, 0.411927, -0.503225, 0.066635, 0.038998, -0.140354, -0.089366, -0.102689, -0.090632, -0.136955, -0.273099, -0.516875, 0.089013, 0.123432, 0.119498, 0.122147, 0.143096, 0.097347, 0.110122, 0.105754, 0.110214, 0.110073, 0.135597, 0.144822, 0.180471, 0.172051, 0.162903]"
Cc1c(C(=O)NC(c2nnn[n-]2)C2CC2)oc2c(Cl)cccc12,"[-0.352676, 0.078383, 0.001625, 0.529861, -0.646412, -0.411316, 0.094291, 0.27972, -0.422187, -0.246235, -0.246235, -0.422187, -0.052616, -0.233427, -0.233427, -0.178865, 0.151228, 0.053141, -0.101057, -0.146511, -0.097536, -0.113021, -0.046905, 0.12992, 0.12992, 0.12992, 0.334223, 0.089969, 0.10099, 0.11703, 0.11703, 0.11703, 0.11703, 0.136886, 0.120803, 0.121615]"
Cn1cnnc1C(=O)Nc1ccccc1C(F)(F)F,"[-0.24229, 0.079429, 0.100257, -0.345065, -0.290111, 0.106422, 0.532959, -0.605507, -0.413393, 0.242116, -0.179611, -0.05311, -0.10011, -0.081243, -0.227996, 0.765205, -0.251652, -0.251652, -0.251652, 0.138067, 0.138067, 0.138067, 0.184747, 0.360229, 0.13351, 0.122151, 0.122081, 0.130085]"
CN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21,"[-0.228386, -0.010389, 0.005961, -0.145709, 0.248343, -0.195621, -0.066157, 0.010886, -0.132948, -0.112654, -0.073047, -0.1862, 0.215799, -0.488349, -0.051088, 0.350501, -0.546683, -0.01098, -0.131739, -0.112252, -0.080712, -0.186569, 0.12973, 0.123444, 0.123444, 0.123444, 0.109222, 0.130471, 0.121169, 0.112198, 0.110032, 0.107807, 0.11469, 0.150085, 0.126343, 0.10869, 0.115376, 0.121848]"
Fc1cc(I)cnc1Cl,"[-0.124988, 0.219055, -0.175988, 0.033902, -0.061696, 0.066671, -0.356131, 0.174036, -0.093026, 0.194876, 0.123288]"
O=C1NS(=O)(=O)C(c2ccccc2)C1c1ccccc1,"[-0.605082, 0.616334, -0.570136, 1.22867, -0.606645, -0.606645, -0.210829, 0.07471, -0.142244, -0.08979, -0.093091, -0.08979, -0.142244, -0.174534, 0.093011, -0.148072, -0.093638, -0.104806, -0.093638, -0.148072, 0.439933, 0.173618, 0.124744, 0.112276, 0.108633, 0.112276, 0.124744, 0.153048, 0.116333, 0.107981, 0.108633, 0.107981, 0.116333]"
COc1ccc2nc(N=C(N)NC(C)=O)nc(C)c2c1,"[-0.132042, -0.241618, 0.256297, -0.185267, -0.143301, 0.239932, -0.620946, 0.572771, -0.742905, 0.66925, -0.657339, -0.474812, 0.692547, -0.503748, -0.607091, -0.459195, 0.359613, -0.415329, -0.068846, -0.24513, 0.107459, 0.107459, 0.107459, 0.139891, 0.125752, 0.378804, 0.378804, 0.29333, 0.167732, 0.167732, 0.167732, 0.14321, 0.14321, 0.14321, 0.135375]"
O=C(c1n2n3c(ncc3)ccc2c(C#N)c1)C1CC1,"[-0.530017, 0.438406, -0.041239, 0.112307, 0.1009, 0.265727, -0.518515, 0.015045, -0.140626, -0.144861, -0.138837, 0.115092, -0.08244, 0.350247, -0.532533, -0.165527, -0.13396, -0.211755, -0.198809, 0.141984, 0.175327, 0.173488, 0.163569, 0.179674, 0.121111, 0.125295, 0.113175, 0.124619, 0.123155]"
COc1ccccc1C1(C)Nc2ccccc2C(=O)N1C(C)C,"[-0.138382, -0.186539, 0.235623, -0.245188, -0.06209, -0.139193, -0.081991, -0.121555, 0.397181, -0.448118, -0.451493, 0.257837, -0.224139, -0.056331, -0.161395, -0.074897, -0.182572, 0.517132, -0.690203, -0.265789, 0.232906, -0.387271, -0.387271, 0.106532, 0.106532, 0.106532, 0.126861, 0.110613, 0.106626, 0.103177, 0.123967, 0.123967, 0.123967, 0.338907, 0.132478, 0.107184, 0.107812, 0.10463, 0.055333, 0.113103, 0.113103, 0.113103, 0.113103, 0.113103, 0.113103]"
NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,"[-0.679902, 0.61104, -0.713394, 0.065312, -0.323695, 0.303009, -0.432095, 0.239353, 0.118402, -0.181435, -0.195895, 0.068356, -0.168555, -0.207731, 0.032041, 0.572614, -0.183033, -0.193326, -0.170274, 0.138472, -0.361003, 0.394198, 0.410044, 0.19862, 0.175233, 0.157989, 0.142604, 0.183049]"
COc1ccc(OC)c(C=Cc2ccnc(N)c2)c1,"[-0.1286, -0.260211, 0.235267, -0.213772, -0.21181, 0.190575, -0.232953, -0.128832, 0.012888, -0.107081, -0.145476, 0.171834, -0.254439, 0.123392, -0.566779, 0.471909, -0.727933, -0.319391, -0.246529, 0.104223, 0.104223, 0.104223, 0.131516, 0.128596, 0.104336, 0.104336, 0.104336, 0.108556, 0.117343, 0.122563, 0.086759, 0.370082, 0.370082, 0.146779, 0.129988]"
O=C1N2c3c(cccc3CCC2)C(=O)[C@@]1(N=[N+]=[N-])Cc1ccccc1,"[-0.573146, 0.464536, -0.130414, 0.119211, -0.141801, -0.062269, -0.111032, -0.100436, 0.036483, -0.166828, -0.147004, -0.019047, 0.422155, -0.501256, 0.043218, -0.334337, 0.406995, -0.22976, -0.231677, 0.101915, -0.140817, -0.095101, -0.107501, -0.087871, -0.149717, 0.117391, 0.121202, 0.126522, 0.096473, 0.100483, 0.089826, 0.100621, 0.090674, 0.097086, 0.134625, 0.121138, 0.106006, 0.108665, 0.107401, 0.107441, 0.109946]"
[O-][N+](=O)c1c2c(c3c(cc2)cccc3)cc2c1[C@@H](O)[C@H](O)C=C2,"[-0.399693, 0.605259, -0.398929, -0.024581, 0.023459, 0.039593, 0.025898, 0.061035, -0.114422, -0.148694, -0.139223, -0.094881, -0.091357, -0.139209, -0.169745, 0.082907, -0.037973, 0.170032, -0.604713, 0.20967, -0.65443, -0.165228, -0.14849, 0.12052, 0.118788, 0.11318, 0.112588, 0.111802, 0.117756, 0.135455, 0.077247, 0.434936, 0.063889, 0.449839, 0.129478, 0.128239]"
Cc1nc(C2CCC[NH+]2CC(=O)Nc2sc(C)c(C)c2C)no1,"[-0.464863, 0.517096, -0.53995, 0.304443, 0.042059, -0.157251, -0.13263, -0.034931, 0.002011, -0.215342, 0.570678, -0.603562, -0.370313, 0.077359, -0.066432, 0.021114, -0.343653, 0.020198, -0.338742, -0.010757, -0.347238, -0.302559, -0.093403, 0.176425, 0.176425, 0.176425, 0.162521, 0.105739, 0.105739, 0.09875, 0.09875, 0.126942, 0.126942, 0.293344, 0.183202, 0.183202, 0.358891, 0.124348, 0.124348, 0.124348, 0.11606, 0.11606, 0.11606, 0.12405, 0.12405, 0.12405]"
CC(Cc1ccsc1)n1c(N)nc2ccc(F)cc12,"[-0.388692, 0.187403, -0.222184, 0.106128, -0.178962, -0.198323, 0.073543, -0.262318, -0.170686, 0.525214, -0.705183, -0.71147, 0.141902, -0.145771, -0.259385, 0.283595, -0.173085, -0.325435, 0.121477, 0.122484, 0.122484, 0.122484, 0.077426, 0.103011, 0.103011, 0.13706, 0.160897, 0.167583, 0.380661, 0.380661, 0.125819, 0.140719, 0.157934]"
S(C1C(=O)N(c2cnn(C)c2)CCC1)Cc1onc(C2CC2)n1,"[-0.136705, -0.107521, 0.515339, -0.641126, -0.121383, 0.075786, -0.085434, -0.431908, 0.25588, -0.254799, -0.187188, -0.021036, -0.150159, -0.147622, -0.268697, 0.471937, -0.094129, -0.339495, 0.371282, -0.087986, -0.211631, -0.207171, -0.560945, 0.143082, 0.141073, 0.128541, 0.1358, 0.125984, 0.17049, 0.082668, 0.09038, 0.102013, 0.09226, 0.087619, 0.101204, 0.188903, 0.15942, 0.125487, 0.125667, 0.115488, 0.124879, 0.123754]"
[NH3+]CC1COc2c(Cl)cc(Br)cc2C1,"[-0.445054, 0.025835, -0.046083, 0.020209, -0.262838, 0.145233, 0.063438, -0.106695, -0.208575, 0.110224, -0.140493, -0.19, 0.034187, -0.188255, 0.397419, 0.397419, 0.397419, 0.104008, 0.104008, 0.09424, 0.093212, 0.093212, 0.155362, 0.139413, 0.106579, 0.106579]"
O=C([O-])C1C[NH2+]Cc2sc(Br)cc21,"[-0.812636, 0.719312, -0.80543, -0.165545, -0.006143, -0.179022, -0.019642, -0.057038, 0.058707, 0.002936, -0.054955, -0.201679, 0.043689, 0.114976, 0.106554, 0.106554, 0.370165, 0.370165, 0.130704, 0.130704, 0.147623]"
CCS(=O)(=O)N(CC(=O)[O-])C(C)c1ccccc1,"[-0.297431, -0.272588, 1.191649, -0.652843, -0.652843, -0.323014, -0.168339, 0.698373, -0.858262, -0.766302, 0.142814, -0.3798, 0.046038, -0.141356, -0.095945, -0.10552, -0.095945, -0.141356, 0.119534, 0.119534, 0.119534, 0.159355, 0.159355, 0.115036, 0.115036, 0.068099, 0.119517, 0.119517, 0.119517, 0.109701, 0.106394, 0.106448, 0.106394, 0.109701]"
CSc1cccc2sc(N3CC(C(=O)[O-])C3)nc12,"[-0.334243, -0.138911, -0.003619, -0.138016, -0.101215, -0.130889, -0.013975, -0.045732, 0.285799, -0.145527, -0.029766, -0.138431, 0.720289, -0.839161, -0.824687, -0.029766, -0.476192, 0.150786, 0.13749, 0.13749, 0.13749, 0.112076, 0.112291, 0.127282, 0.08788, 0.08788, 0.117618, 0.08788, 0.08788]"
CCCOc1cccc2oc(-c3ccc(N)cc3)cc(=O)c12,"[-0.324494, -0.106267, 0.060453, -0.235901, 0.284804, -0.271043, -0.016747, -0.260626, 0.278011, -0.187027, 0.291045, -0.065963, -0.092787, -0.238593, 0.329152, -0.671129, -0.238593, -0.092787, -0.404063, 0.484605, -0.65632, -0.250311, 0.102335, 0.102335, 0.102335, 0.078281, 0.078281, 0.071787, 0.071787, 0.130271, 0.1208, 0.147038, 0.115496, 0.129307, 0.364692, 0.364692, 0.129307, 0.115496, 0.160342]"
CCc1nc2ccccn2c1N(C(C)=O)c1ccc2c(c1)OCO2,"[-0.313493, -0.121647, 0.157191, -0.610682, 0.30692, -0.199903, -0.057126, -0.158247, 0.004481, -0.014446, 0.050524, -0.214788, 0.624468, -0.491036, -0.640478, 0.16498, -0.18785, -0.180698, 0.151524, 0.173408, -0.27958, -0.270327, 0.221722, -0.275767, 0.106321, 0.106321, 0.106321, 0.095176, 0.095176, 0.149412, 0.122798, 0.138992, 0.133346, 0.161552, 0.161552, 0.161552, 0.127825, 0.147108, 0.165166, 0.091117, 0.091117]"
CCc1c(C2=CCC(=O)CC2)ccc2c1CCC(=O)C2,"[-0.320104, -0.116069, 0.015277, 0.000159, 0.052108, -0.152163, -0.257194, 0.580059, -0.613144, -0.265225, -0.140616, -0.151078, -0.16705, 0.062551, -0.003362, -0.145271, -0.267827, 0.573284, -0.612865, -0.304549, 0.102513, 0.102513, 0.102513, 0.073694, 0.073694, 0.110228, 0.134962, 0.134962, 0.125007, 0.125007, 0.093655, 0.093655, 0.109892, 0.114507, 0.094544, 0.094544, 0.132458, 0.132458, 0.141136, 0.141136]"
CCNC(=O)C(C)(C)C[NH2+]C(C)c1occc1Br,"[-0.35263, 0.071404, -0.400786, 0.538965, -0.707838, 0.107, -0.398938, -0.398938, -0.06378, -0.221702, 0.136926, -0.390855, 0.08671, -0.138057, 0.046236, -0.248998, -0.016579, -0.062557, 0.114788, 0.114788, 0.114788, 0.06752, 0.06752, 0.352755, 0.13276, 0.13276, 0.13276, 0.13276, 0.13276, 0.13276, 0.119673, 0.119673, 0.339674, 0.339674, 0.131188, 0.138727, 0.138727, 0.138727, 0.146701, 0.172936]"
Cc1c(C2[NH+]3CC4(C)C[NH+]2CC(C)(C3)C4[NH3+])c2ccccc2n1C,"[-0.41712, 0.192651, -0.242317, 0.197932, -0.028853, -0.137849, 0.116921, -0.395463, -0.118655, -0.028287, -0.115868, 0.115188, -0.399698, -0.133778, 0.043768, -0.469815, -0.020264, -0.148922, -0.11608, -0.102926, -0.18656, 0.110902, -0.025472, -0.221255, 0.158573, 0.158573, 0.158573, 0.157055, 0.317676, 0.153332, 0.153332, 0.14022, 0.14022, 0.14022, 0.153332, 0.153332, 0.317676, 0.153332, 0.153332, 0.14022, 0.14022, 0.14022, 0.153332, 0.153332, 0.13491, 0.403632, 0.403632, 0.403632, 0.124505, 0.108171, 0.10734, 0.129371, 0.126841, 0.126841, 0.126841]"
O=C1N[C@@]2(C[C@@H]3CC[C@H](C2)[N@@H+]3Cc2ccccc2)Nc2ccccc21,"[-0.710033, 0.585203, -0.479457, 0.41263, -0.311676, 0.140578, -0.189727, -0.189727, 0.140578, -0.311676, -0.070872, -0.096864, 0.064597, -0.152008, -0.090437, -0.099524, -0.090437, -0.152008, -0.476901, 0.261246, -0.220167, -0.046449, -0.153408, -0.066919, -0.187184, 0.334949, 0.131432, 0.131432, 0.104256, 0.108273, 0.108273, 0.108273, 0.108273, 0.104256, 0.131432, 0.131432, 0.325209, 0.135306, 0.135306, 0.130955, 0.108009, 0.109426, 0.108009, 0.130955, 0.339152, 0.13956, 0.108203, 0.111565, 0.106713]"
Cc1nc2c(o1)CCc1ccccc1C2[NH+]1CC[NH+](C)CC1,"[-0.447149, 0.46838, -0.493211, 0.03634, 0.157452, -0.231571, -0.175438, -0.163373, 0.065543, -0.148553, -0.095478, -0.09405, -0.147784, -0.015491, 0.036853, -0.028054, -0.074612, -0.074939, 0.036428, -0.253127, -0.074939, -0.074612, 0.158457, 0.158457, 0.158457, 0.108813, 0.108813, 0.105134, 0.105134, 0.116147, 0.109347, 0.111851, 0.130093, 0.116919, 0.333857, 0.143409, 0.143409, 0.151756, 0.151756, 0.348289, 0.146985, 0.146985, 0.146985, 0.151756, 0.151756, 0.143409, 0.143409]"
CCC(CO)NC(=O)C(NC(N)=O)c1ccccc1,"[-0.331219, -0.131905, 0.131172, 0.073829, -0.621303, -0.432691, 0.54132, -0.657447, 0.004467, -0.4886, 0.769811, -0.777775, -0.766042, 0.054288, -0.142585, -0.090175, -0.109519, -0.090175, -0.142585, 0.109893, 0.109893, 0.109893, 0.082344, 0.082344, 0.056562, 0.064899, 0.064899, 0.405016, 0.347023, 0.108911, 0.340609, 0.387116, 0.387116, 0.114144, 0.107093, 0.108138, 0.107093, 0.114144]"
Cc1ccc(C(C[NH3+])n2ncc3ccccc23)s1,"[-0.362523, 0.103941, -0.20766, -0.15939, -0.056004, 0.047384, -0.009938, -0.429663, 0.031829, -0.369087, -0.018521, -0.018192, -0.114058, -0.121087, -0.077457, -0.183784, 0.099289, -0.001662, 0.130088, 0.130088, 0.130088, 0.136282, 0.139777, 0.12565, 0.11789, 0.11789, 0.397277, 0.397277, 0.397277, 0.145568, 0.123411, 0.110591, 0.114108, 0.13332]"
CCOC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2C1c1ccco1,"[-0.369168, 0.122576, -0.278837, 0.623561, -0.613973, -0.27438, 0.34464, -0.423926, -0.211803, 0.374325, -0.46402, 0.207936, 0.114083, -0.452052, 0.456541, -0.420939, -0.568098, 0.303408, -0.162063, -0.020552, 0.168494, -0.239885, -0.202532, 0.023717, -0.16822, 0.119982, 0.119982, 0.119982, 0.073045, 0.073045, 0.147903, 0.147903, 0.147903, 0.168706, 0.153411, 0.153411, 0.153411, 0.114329, 0.159901, 0.149244, 0.129005]"
CCN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C)n[nH+]1,"[-0.356116, -0.002307, -0.204215, 0.571919, -0.549998, -0.337039, 0.060611, -0.107194, -0.168674, 0.172616, -0.133738, -0.228612, 0.112079, -0.102206, 0.344468, -0.138503, -0.084351, 0.307025, -0.4162, -0.226456, -0.091551, 0.121229, 0.121229, 0.121229, 0.121329, 0.121329, 0.167175, 0.167175, 0.139707, 0.138402, 0.161178, 0.188713, 0.18975, 0.150137, 0.150137, 0.150137, 0.369585]"
Cc1ccc(-c2nc(CNc3cnccc3CO)co2)cc1,"[-0.380488, 0.174852, -0.15999, -0.10348, -0.031207, 0.366138, -0.534704, 0.146278, -0.011461, -0.39718, 0.142839, -0.021375, -0.437658, 0.066585, -0.175879, 0.015323, 0.095364, -0.604671, -0.064849, -0.170369, -0.10348, -0.15999, 0.122581, 0.122581, 0.122581, 0.119853, 0.11231, 0.086227, 0.086227, 0.290053, 0.098379, 0.089029, 0.115088, 0.072278, 0.072278, 0.439535, 0.168235, 0.11231, 0.119853]"
Fc1cccc2ncnc(Sc3nccn3Cc3ccccn3)c12,"[-0.137313, 0.291957, -0.22793, -0.014105, -0.193666, 0.269308, -0.454789, 0.289078, -0.43562, 0.266563, -0.068152, 0.201511, -0.50293, -0.016767, -0.097704, 0.004361, -0.107467, 0.240696, -0.180367, -0.019578, -0.146449, 0.103762, -0.4352, -0.165582, 0.167612, 0.128279, 0.134977, 0.107647, 0.132405, 0.146652, 0.12039, 0.12039, 0.130185, 0.122738, 0.127204, 0.097903]"
CCOC(=O)c1cc2ccccc2cc(C(=O)OCC)c1=O,"[-0.364818, 0.125514, -0.281783, 0.615959, -0.607877, -0.202061, -0.043596, 0.056002, -0.124997, -0.076705, -0.076705, -0.124997, 0.056002, -0.043596, -0.202061, 0.615959, -0.607877, -0.281783, 0.125514, -0.364818, 0.50114, -0.504036, 0.119508, 0.119508, 0.119508, 0.073394, 0.073394, 0.150202, 0.130018, 0.120276, 0.120276, 0.130018, 0.150202, 0.073394, 0.073394, 0.119508, 0.119508, 0.119508]"
Clc1ncc(CN2/C(=C/[N+]([O-])=O)OCC2)cc1,"[-0.138882, 0.308501, -0.428376, 0.073672, 0.022524, -0.080777, -0.09074, 0.408553, -0.375436, 0.686595, -0.5787, -0.602634, -0.246356, 0.059735, -0.063216, -0.05725, -0.18417, 0.114052, 0.130702, 0.130702, 0.185758, 0.104016, 0.104016, 0.109054, 0.109054, 0.141663, 0.15794]"
C[NH+]1Cc2ccccc2CC1C(=O)N1CCCC12CC=CC2,"[-0.247095, 0.026411, -0.074093, 0.027068, -0.144338, -0.105876, -0.098843, -0.149987, 0.065653, -0.210622, -0.019306, 0.45842, -0.612893, -0.192556, -0.022655, -0.129624, -0.198732, 0.261165, -0.20012, -0.127, -0.127, -0.20012, 0.147474, 0.147474, 0.147474, 0.334426, 0.13588, 0.13588, 0.117609, 0.110941, 0.109, 0.11895, 0.120164, 0.120164, 0.136298, 0.086408, 0.086408, 0.087088, 0.087088, 0.094789, 0.094789, 0.095077, 0.095077, 0.111763, 0.111763, 0.095077, 0.095077]"
CC(=O)Nc1c(N(C)C)cnn(-c2ccccc2)c1=O,"[-0.496653, 0.671348, -0.725941, -0.411566, -0.056816, 0.123046, 0.024487, -0.235127, -0.235127, -0.043264, -0.22924, 0.023039, 0.139258, -0.168755, -0.083249, -0.099306, -0.083249, -0.168755, 0.407307, -0.666413, 0.162584, 0.162584, 0.162584, 0.358702, 0.121649, 0.121649, 0.121649, 0.121649, 0.121649, 0.121649, 0.128969, 0.134033, 0.115048, 0.111491, 0.115048, 0.134033]"
CC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1,"[-0.516006, 0.639528, -0.553313, 0.04787, -0.005236, -0.145821, 0.488581, -0.561998, -0.149428, -0.158976, 0.123777, -0.150526, -0.115142, -0.223194, 0.3215, -0.524095, 0.053861, -0.356862, 0.191948, 0.192089, 0.170614, 0.172162, 0.140704, 0.138724, 0.16068, 0.466218, 0.152342]"
Cn1cc(C2CC3(C)NC(=O)C2C(=O)N3)c2ccccc12,"[-0.225831, 0.033253, -0.120081, -0.085639, 0.047909, -0.285231, 0.456923, -0.430616, -0.489322, 0.607591, -0.682983, -0.283679, 0.607591, -0.682983, -0.489322, -0.034696, -0.13669, -0.142099, -0.114663, -0.195613, 0.097645, 0.118367, 0.118367, 0.118367, 0.119593, 0.081578, 0.111427, 0.111427, 0.143316, 0.143316, 0.143316, 0.378379, 0.14486, 0.378379, 0.107927, 0.103841, 0.105377, 0.120698]"
O=C1c2c(c(O)c(OC)c(O)c2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C1,"[-0.585125, 0.513699, -0.06542, -0.102105, 0.206852, -0.495751, 0.014854, -0.22185, -0.127621, 0.248968, -0.522424, -0.267526, 0.165928, -0.344655, 0.09971, 0.071445, -0.637612, 0.146583, -0.644597, 0.173898, -0.633557, -0.097722, -0.287611, 0.432896, 0.101436, 0.101436, 0.101436, 0.481095, 0.140019, 0.043275, 0.062354, 0.060756, 0.060756, 0.442702, 0.060409, 0.449027, 0.058287, 0.434178, 0.09219, 0.134693, 0.134693]"
CC1COC2(CCN(C(=O)c3nccc4ccccc34)C2)C1,"[-0.366598, 0.070276, 0.036691, -0.391943, 0.315707, -0.224288, -0.007385, -0.12318, 0.461312, -0.665315, 0.099384, -0.413838, 0.087495, -0.181139, 0.107069, -0.14602, -0.072552, -0.082829, -0.122357, -0.003483, -0.111539, -0.255507, 0.107727, 0.107727, 0.107727, 0.055633, 0.062032, 0.062032, 0.103626, 0.103626, 0.080569, 0.080569, 0.097933, 0.138892, 0.125938, 0.119702, 0.119105, 0.117179, 0.099023, 0.099023, 0.100988, 0.100988]"
c1cc2c(cc1Cc1ccc3n1CCNC3)OCO2,"[-0.172705, -0.201241, 0.14916, 0.162234, -0.260047, 0.118468, -0.213589, 0.116084, -0.309205, -0.32268, 0.090735, -0.053125, -0.047634, -0.00132, -0.492949, -0.018336, -0.28413, 0.230619, -0.286562, 0.113107, 0.141332, 0.146984, 0.099218, 0.099218, 0.132035, 0.141684, 0.087063, 0.087063, 0.071774, 0.071774, 0.293804, 0.071102, 0.071102, 0.084483, 0.084483]"
O=C([O-])c1cn(NC(=O)C2CC[NH2+]CC2)c(=O)c2ccccc12,"[-0.826364, 0.716578, -0.8067, -0.178114, -0.037764, 0.059774, -0.354161, 0.566561, -0.610804, -0.114306, -0.173178, -0.003035, -0.196583, -0.003035, -0.173178, 0.456219, -0.631616, -0.095023, -0.090351, -0.09763, -0.060572, -0.135556, 0.096147, 0.156555, 0.362489, 0.11678, 0.10412, 0.10412, 0.107728, 0.107728, 0.37174, 0.37174, 0.107728, 0.107728, 0.10412, 0.10412, 0.113244, 0.11785, 0.115821, 0.119083]"
COCC([NH2+]Cc1cc(Cl)cc2c1OCOC2)c1ccco1,"[-0.1419, -0.267083, -0.003816, 0.058152, -0.223302, -0.039915, -0.016347, -0.195932, 0.140204, -0.148034, -0.187184, -0.028832, 0.165553, -0.271092, 0.208906, -0.334707, 0.041474, 0.137519, -0.21774, -0.206357, 0.027566, -0.166331, 0.099819, 0.099819, 0.099819, 0.094159, 0.094159, 0.142179, 0.342923, 0.342923, 0.130183, 0.130183, 0.14095, 0.149583, 0.0871, 0.0871, 0.093008, 0.093008, 0.16102, 0.149795, 0.131471]"
CC(=O)Oc1c(Br)cc(C)cc1Br,"[-0.50475, 0.719242, -0.595601, -0.310205, 0.150359, 0.028382, -0.075582, -0.191185, 0.194105, -0.372979, -0.19262, 0.032409, -0.077021, 0.181161, 0.164851, 0.181074, 0.142688, 0.127982, 0.127615, 0.127431, 0.142643]"
OC1CC(c2nc(C3CC3)no2)[NH+](C2CCOCC2)C1,"[-0.632151, 0.270637, -0.248206, 0.025048, 0.366222, -0.498055, 0.36308, -0.088634, -0.206771, -0.206771, -0.336259, -0.076357, -0.05182, 0.128128, -0.233517, 0.084989, -0.353931, 0.084989, -0.233517, -0.107247, 0.444351, 0.056742, 0.127901, 0.127901, 0.172358, 0.126425, 0.123977, 0.123977, 0.123977, 0.123977, 0.312624, 0.112278, 0.107861, 0.107861, 0.065021, 0.065021, 0.065021, 0.065021, 0.107861, 0.107861, 0.141065, 0.141065]"
s1c(/N=C/c2c(O)cc(O)cc2)c(C#N)c2c1N1CCC2CC1,"[0.029844, 0.152001, -0.380633, 0.167441, -0.139758, 0.350164, -0.522559, -0.412775, 0.389848, -0.550813, -0.272985, -0.054647, -0.121283, 0.360676, -0.551683, -0.028678, 0.045933, -0.279853, -0.023105, -0.176993, 0.01957, -0.176993, -0.023105, 0.087318, 0.468088, 0.181881, 0.482781, 0.13852, 0.105684, 0.07891, 0.07891, 0.085234, 0.085234, 0.07954, 0.085234, 0.085234, 0.07891, 0.07891]"
CC(=O)Nc1ccc(OC(=O)C(c2ccccc2)n2cccn2)cc1,"[-0.491556, 0.677614, -0.733295, -0.433103, 0.216987, -0.161652, -0.184009, 0.243842, -0.278632, 0.602356, -0.546231, -0.096434, 0.056246, -0.141222, -0.085573, -0.095759, -0.085573, -0.141222, 0.165502, -0.071763, -0.23419, 0.006952, -0.425456, -0.184009, -0.161652, 0.160229, 0.160229, 0.160229, 0.364261, 0.139411, 0.148701, 0.154697, 0.120563, 0.111439, 0.111319, 0.111439, 0.120563, 0.149795, 0.150236, 0.130607, 0.148701, 0.139411]"
[O-]C(=O)c1cc2c(cc1)O[C@]1(C(C)(C)[C@H](OCC=C)CC[C@@H]1C)C2,"[-0.84021, 0.69319, -0.840278, -0.111105, -0.132535, 0.005549, 0.232919, -0.225375, -0.086662, -0.305683, 0.221854, 0.101561, -0.382708, -0.373091, 0.142933, -0.317596, 0.066312, -0.067785, -0.35045, -0.199918, -0.140543, -0.000957, -0.358653, -0.240798, 0.118251, 0.134716, 0.108272, 0.114881, 0.106271, 0.112921, 0.112469, 0.114455, 0.104937, 0.04343, 0.061538, 0.062057, 0.104288, 0.141243, 0.137997, 0.082232, 0.08681, 0.079016, 0.069299, 0.065508, 0.108044, 0.111787, 0.108068, 0.112288, 0.109251]"
CC(=O)N1Cc2cncc3c(Br)oc(c23)C1,"[-0.484906, 0.605931, -0.701304, -0.16333, -0.058535, 0.059598, -0.011176, -0.406014, 0.123791, -0.081879, 0.141985, -0.042669, -0.14437, 0.193694, -0.096887, -0.083397, 0.161314, 0.161314, 0.161314, 0.112781, 0.112781, 0.106719, 0.098388, 0.117429, 0.117429]"
CC(C)n1c(Cc2ccc(F)cc2)c(C(=O)[O-])sc1=O,"[-0.39496, 0.240385, -0.388759, -0.175737, 0.165415, -0.218122, 0.087713, -0.105399, -0.224719, 0.290281, -0.173397, -0.22898, -0.121517, -0.241151, 0.736325, -0.797376, -0.805698, -0.00838, 0.451353, -0.612974, 0.104302, 0.118855, 0.127152, 0.061656, 0.126807, 0.127758, 0.113803, 0.117899, 0.114107, 0.10156, 0.14467, 0.146251, 0.120876]"
CC(=O)N1CC=C(c2ccc(OCC(O)c3ccccc3)cc2)CC1,"[-0.482911, 0.601096, -0.711221, -0.169982, -0.005375, -0.206174, 0.052991, 0.030856, -0.119748, -0.225901, 0.261435, -0.288528, 0.009408, 0.192434, -0.634298, 0.026427, -0.144415, -0.096432, -0.110555, -0.096432, -0.144415, -0.225901, -0.119748, -0.191941, -0.026307, 0.157016, 0.157016, 0.157016, 0.086708, 0.086708, 0.118752, 0.112412, 0.130915, 0.083438, 0.083438, 0.05375, 0.440226, 0.109769, 0.107756, 0.106248, 0.107756, 0.109769, 0.130915, 0.112412, 0.098402, 0.098402, 0.088405, 0.088405]"
N#CCn1c(CSc2ccccc2F)nc2ccccc2c1=O,"[-0.486487, 0.346779, -0.083922, -0.16878, 0.379102, -0.266532, -0.058883, -0.066337, -0.106688, -0.115084, -0.067556, -0.225631, 0.257653, -0.161666, -0.459264, 0.242278, -0.169693, -0.049069, -0.101589, -0.077138, -0.138805, 0.514759, -0.608506, 0.180324, 0.180324, 0.167142, 0.167142, 0.098027, 0.116427, 0.115323, 0.151277, 0.134223, 0.120388, 0.121806, 0.118652]"
[NH3+]C(C1=CCCCC1)c1ccc(OC(F)F)cc1,"[-0.461359, 0.115416, 0.011451, -0.164053, -0.110649, -0.12223, -0.117777, -0.162677, -0.000973, -0.103589, -0.201584, 0.285513, -0.349935, 0.593314, -0.2405, -0.230944, -0.23848, -0.10113, 0.392045, 0.392045, 0.392045, 0.101225, 0.109995, 0.076379, 0.076379, 0.069207, 0.069207, 0.071626, 0.071626, 0.082884, 0.082884, 0.115662, 0.14634, 0.088636, 0.14634, 0.115662]"
O=C(N[C@H](C(=O)C(=O)N)Cc1ccccc1)c1[nH]c(=O)ccc1C,"[-0.625753, 0.541865, -0.399535, 0.069618, 0.340036, -0.415581, 0.529858, -0.646468, -0.638466, -0.214938, 0.104392, -0.152302, -0.089341, -0.102955, -0.089341, -0.152302, 0.055398, -0.334125, 0.57258, -0.748731, -0.274233, -0.045912, 0.05745, -0.371019, 0.352959, 0.090295, 0.393995, 0.393995, 0.109965, 0.109965, 0.113285, 0.105595, 0.104475, 0.105595, 0.113285, 0.387884, 0.149224, 0.139117, 0.120055, 0.120055, 0.120055]"
[NH3+]CC#Cc1ccsc1Cn1ncc2ccccc12,"[-0.461099, 0.083291, -0.123973, -0.119382, 0.071889, -0.153113, -0.179687, 0.090098, -0.039381, -0.072106, 0.109104, -0.379776, -0.046504, -0.020723, -0.117619, -0.125003, -0.079274, -0.175196, 0.092146, 0.407952, 0.407952, 0.407952, 0.134025, 0.134025, 0.141805, 0.173423, 0.122199, 0.122199, 0.140941, 0.121655, 0.108676, 0.110344, 0.11316]"
O=C1N(Cc2ccccc2)CC(C2CC[NH+](CC(=O)N)CC2)(C)OC1,"[-0.675976, 0.507547, -0.138359, -0.065156, 0.075431, -0.145032, -0.092541, -0.105582, -0.092943, -0.152757, -0.136448, 0.2905, -0.052115, -0.182125, -0.032831, 0.010487, -0.206936, 0.649005, -0.695238, -0.687698, -0.034333, -0.179754, -0.443152, -0.324771, -0.073754, 0.098898, 0.099403, 0.109645, 0.107989, 0.105595, 0.108385, 0.112502, 0.086576, 0.109944, 0.069002, 0.103493, 0.096012, 0.115571, 0.11232, 0.328645, 0.169537, 0.172446, 0.393891, 0.401891, 0.112384, 0.119169, 0.100759, 0.110338, 0.144997, 0.128381, 0.136417, 0.123721, 0.106622]"
N#Cc1nnn(-c2nccs2)c1-c1ccncc1,"[-0.438135, 0.312582, 0.035631, -0.214914, -0.099217, 0.090271, 0.213375, -0.415773, 0.066132, -0.203998, 0.115576, 0.094992, 0.07263, -0.174334, 0.117164, -0.400457, 0.116085, -0.168748, 0.140718, 0.201599, 0.159804, 0.109604, 0.109604, 0.159804]"
Cc1c(-c2ccc(C(=O)[O-])s2)c(=O)[nH]c2ccccc12,"[-0.382356, 0.170193, -0.168852, 0.042, -0.172863, -0.109268, -0.14253, 0.706206, -0.81515, -0.824175, 0.043664, 0.549355, -0.717098, -0.379689, 0.222641, -0.206134, -0.061488, -0.123974, -0.112079, -0.066643, 0.134975, 0.134975, 0.134975, 0.143935, 0.131651, 0.382722, 0.141131, 0.112297, 0.113663, 0.117916]"
O=S(=O)([O-])C(O)C(F)(F)C(F)(F)C(F)(F)F,"[-0.753583, 1.258149, -0.753583, -0.726153, -0.055761, -0.540931, 0.406896, -0.187996, -0.187996, 0.22837, -0.149554, -0.149554, 0.653316, -0.212061, -0.212061, -0.212061, 0.140607, 0.453955]"
CCC(C)n1c2c(cc(C(C)(C)[NH3+])c1=O)C[NH+](CC)CC2,"[-0.324852, -0.135733, 0.161262, -0.39523, -0.131562, 0.172637, -0.056736, -0.112095, -0.154921, 0.379341, -0.42883, -0.42883, -0.523403, 0.464181, -0.625962, -0.066889, -0.014887, 0.011329, -0.361251, -0.030341, -0.23183, 0.105932, 0.105932, 0.105932, 0.08266, 0.08266, 0.067431, 0.125656, 0.125656, 0.125656, 0.1621, 0.133601, 0.133601, 0.133601, 0.133601, 0.133601, 0.133601, 0.407537, 0.407537, 0.407537, 0.132167, 0.132167, 0.335885, 0.109648, 0.109648, 0.125094, 0.125094, 0.125094, 0.1284, 0.1284, 0.134584, 0.134584]"
O(Cc1nc2n(C)ncc2c(N[C@H](c2c(C)n[nH]c2C)C)n1)C,"[-0.302515, -0.030657, 0.402502, -0.578602, 0.280197, 0.148293, -0.246468, -0.397003, 0.008129, -0.227157, 0.431979, -0.373785, 0.22447, -0.225772, 0.222738, -0.39078, -0.484979, -0.144484, 0.214915, -0.393011, -0.391336, -0.524808, -0.131542, 0.090451, 0.090451, 0.129677, 0.129677, 0.129677, 0.148773, 0.317841, 0.056539, 0.132926, 0.132926, 0.132926, 0.35879, 0.136856, 0.136856, 0.136856, 0.118418, 0.118418, 0.118418, 0.097732, 0.097732, 0.097732]"
NC(=[NH2+])c1ccc(-c2ccccc2)n(C[C@H]2CCCO2)c1=O,"[-0.63044, 0.565082, -0.649455, -0.23334, 0.012378, -0.24396, 0.206273, 0.008075, -0.123714, -0.086818, -0.087613, -0.086818, -0.123714, -0.073673, -0.111555, 0.188548, -0.193272, -0.15265, 0.080484, -0.378812, 0.483369, -0.621853, 0.399593, 0.399593, 0.415262, 0.415262, 0.151884, 0.152987, 0.12552, 0.116055, 0.112615, 0.116055, 0.12552, 0.104283, 0.104283, 0.053809, 0.091357, 0.091357, 0.081084, 0.081084, 0.057938, 0.057938]"
CCNc1cc[nH+]c(NC2CC(C)(C)[NH+](C)C(C)(C)C2)n1,"[-0.359849, 0.068501, -0.335037, 0.465115, -0.332699, 0.161872, -0.321784, 0.562492, -0.425735, 0.16995, -0.281721, 0.325691, -0.429104, -0.429104, -0.092962, -0.242756, 0.325691, -0.429104, -0.429104, -0.281721, -0.604709, 0.113242, 0.113242, 0.113242, 0.081822, 0.081822, 0.355312, 0.165047, 0.160715, 0.360002, 0.36552, 0.075733, 0.125883, 0.125883, 0.137761, 0.137761, 0.137761, 0.137761, 0.137761, 0.137761, 0.328673, 0.148348, 0.148348, 0.148348, 0.137761, 0.137761, 0.137761, 0.137761, 0.137761, 0.137761, 0.125883, 0.125883]"
COCc1cc(C)nc(N)c1C(=O)NCC12CC3CC(CC(C3)C1)C2,"[-0.130358, -0.291264, 0.015767, 0.125231, -0.30792, 0.367106, -0.40758, -0.574217, 0.451864, -0.679776, -0.283152, 0.586733, -0.708965, -0.392752, -0.046674, 0.123417, -0.212012, 0.046069, -0.193315, 0.046069, -0.193315, 0.046069, -0.193315, -0.212012, -0.212012, 0.094803, 0.094803, 0.094803, 0.079986, 0.079986, 0.130697, 0.131423, 0.131423, 0.131423, 0.36223, 0.36223, 0.3522, 0.076002, 0.076002, 0.077343, 0.077343, 0.046127, 0.071645, 0.071645, 0.046127, 0.071645, 0.071645, 0.046127, 0.071645, 0.071645, 0.077343, 0.077343, 0.077343, 0.077343]"
FC(F)(F)c1ccnc(Br)c1Br,"[-0.245098, 0.766395, -0.245098, -0.245098, -0.094793, -0.125293, 0.136492, -0.347162, 0.217764, -0.092383, 0.020924, -0.033848, 0.166346, 0.120852]"
Cc1cc(OCCC[NH3+])cc(C)c1S(N)(=O)=O,"[-0.386058, 0.219789, -0.314876, 0.307768, -0.254659, 0.067737, -0.200531, 0.055044, -0.451452, -0.289332, 0.21, -0.382223, -0.302026, 1.290923, -0.848424, -0.662428, -0.677618, 0.128124, 0.133504, 0.129626, 0.145845, 0.078798, 0.078432, 0.101732, 0.101861, 0.095259, 0.096006, 0.409641, 0.3948, 0.397503, 0.144442, 0.130076, 0.12788, 0.125006, 0.398169, 0.401661]"
COC(=O)C1N=c2cc(OC)ccc2=C1n1cnnn1,"[-0.12974, -0.239086, 0.604647, -0.576772, -0.057826, -0.520898, 0.29963, -0.359598, 0.301224, -0.195282, -0.13496, -0.160518, -0.086952, -0.045487, 0.093022, 0.114869, 0.116094, -0.313873, -0.099021, -0.117991, 0.119169, 0.119169, 0.119169, 0.163375, 0.156585, 0.115656, 0.115656, 0.115656, 0.152205, 0.138236, 0.193642]"
P([O-])([O-])(=O)c1c(=O)[nH]c2c(cc([N+]([O-])=O)c([N+]([O-])=O)c2)c1,"[1.345007, -1.002037, -1.012643, -1.001063, -0.305197, 0.577978, -0.588078, -0.365254, 0.246447, 0.024603, -0.122614, -0.010931, 0.590116, -0.394195, -0.383617, 0.035987, 0.582807, -0.374257, -0.379176, -0.205804, -0.05478, 0.338395, 0.159825, 0.171671, 0.126811]"
Cc1nnc(Sc2c(N)n(C)c(=O)n(C)c2=O)s1,"[-0.40484, 0.272885, -0.313441, -0.302474, 0.108479, 0.047282, -0.380843, 0.431693, -0.607373, -0.147742, -0.218419, 0.60917, -0.641147, -0.190456, -0.192598, 0.508092, -0.641683, 0.044259, 0.157185, 0.157185, 0.157185, 0.386005, 0.386005, 0.13516, 0.13516, 0.13516, 0.12337, 0.12337, 0.12337]"
O=C1N(C)[C@@]2(Oc3c(C=O)cc(C)cc3C=C2)Oc2c1cccc2,"[-0.631133, 0.533747, -0.228427, -0.201884, 0.546265, -0.315459, 0.238661, -0.12619, 0.373204, -0.525188, -0.129673, 0.138669, -0.372521, -0.140517, -0.02054, -0.057061, -0.266335, -0.330049, 0.275037, -0.182265, -0.058082, -0.12416, -0.044469, -0.207109, 0.121258, 0.121258, 0.121258, 0.059794, 0.113251, 0.121977, 0.121977, 0.121977, 0.138223, 0.139608, 0.173693, 0.116473, 0.115248, 0.119759, 0.149725]"
CN1C(=O)C2(N=C(N)NC(N3CCc4ccccc43)=N2)c2ccccc21,"[-0.199879, -0.104368, 0.457287, -0.609528, 0.31029, -0.731806, 0.639418, -0.715728, -0.487036, 0.532292, -0.25355, 0.004252, -0.173227, 0.031363, -0.146356, -0.1317, -0.092522, -0.20365, 0.139372, -0.599131, -0.089242, -0.096373, -0.127104, -0.076775, -0.191297, 0.140427, 0.124198, 0.119572, 0.121814, 0.388349, 0.380964, 0.381569, 0.07317, 0.070977, 0.098571, 0.098202, 0.117483, 0.101729, 0.105637, 0.125702, 0.119687, 0.109783, 0.111987, 0.125176]"
Cc1cc(C)c(C[NH3+])c(SC(C(=O)[O-])c2ccccc2)n1,"[-0.410113, 0.351582, -0.25501, 0.189106, -0.39435, -0.078974, 0.019278, -0.429433, 0.188689, -0.166279, -0.145464, 0.692407, -0.787696, -0.790426, 0.084587, -0.152186, -0.098501, -0.106221, -0.099162, -0.139906, -0.471696, 0.134476, 0.134476, 0.134476, 0.141658, 0.137404, 0.137404, 0.137404, 0.103269, 0.103269, 0.389646, 0.389646, 0.389646, 0.122098, 0.111527, 0.107548, 0.106747, 0.107548, 0.111527]"
COCC(C)NC(=O)c1cc2ccccc2oc1=O,"[-0.136241, -0.290501, -0.000805, 0.194068, -0.388568, -0.419991, 0.585194, -0.677541, -0.222969, -0.01448, -0.024034, -0.102301, -0.117537, -0.047371, -0.210436, 0.25409, -0.24744, 0.601818, -0.622159, 0.088163, 0.090239, 0.10419, 0.069412, 0.060978, 0.059967, 0.124483, 0.121571, 0.116546, 0.35701, 0.167707, 0.129422, 0.121112, 0.12318, 0.153224]"
O1c2c(cc3c(c2)[C@@H]2[C@H](O)[C@@H](O)C=C4[C@H]2[N@+](C)(C3)CC4)OC1,"[-0.273694, 0.161659, 0.159164, -0.243148, 0.013374, 0.029456, -0.248449, -0.103353, 0.175527, -0.612624, 0.222118, -0.658822, -0.237313, 0.070161, 0.019467, 0.183859, -0.283253, -0.110806, -0.063553, -0.180148, -0.279056, 0.222548, 0.154279, 0.153489, 0.096445, 0.075808, 0.439639, 0.047008, 0.443417, 0.126619, 0.109108, 0.142248, 0.153972, 0.159899, 0.133698, 0.139617, 0.125364, 0.128044, 0.118614, 0.108475, 0.090278, 0.090867]"
O=C(OC1C2CCOC2C12CCCC2)c1scnc1C1CC1,"[-0.579225, 0.624776, -0.28593, 0.121417, -0.120463, -0.192092, 0.072057, -0.395329, 0.118755, 0.0622, -0.166664, -0.114406, -0.114406, -0.166664, -0.260635, 0.119964, 0.039788, -0.390413, 0.254704, -0.07091, -0.211733, -0.211733, 0.075051, 0.098443, 0.09368, 0.09368, 0.069516, 0.069516, 0.051545, 0.07607, 0.07607, 0.06582, 0.06582, 0.06582, 0.06582, 0.07607, 0.07607, 0.178599, 0.097065, 0.118072, 0.118072, 0.118072, 0.118072]"
COc1c(F)ccc2c1C(c1cc(=O)cc[nH]1)[NH2+]CC2,"[-0.134651, -0.175302, 0.097834, 0.171397, -0.141914, -0.206473, -0.151791, 0.064771, -0.10616, 0.052539, 0.207759, -0.349238, 0.486252, -0.743931, -0.31365, 0.109662, -0.252973, -0.194859, 0.007035, -0.194579, 0.10704, 0.10704, 0.10704, 0.152939, 0.123795, 0.154429, 0.160383, 0.147187, 0.142995, 0.385926, 0.362466, 0.362466, 0.113936, 0.113936, 0.113345, 0.113345]"
O=C([O-])c1nnn(-c2ccccc2)c1C1COc2ccccc2O1,"[-0.769409, 0.689324, -0.819998, -0.044078, -0.300903, -0.182326, 0.103331, 0.134415, -0.160771, -0.071802, -0.094594, -0.071802, -0.160771, 0.071139, 0.134816, -0.012913, -0.254659, 0.138646, -0.195776, -0.117222, -0.114012, -0.190175, 0.1508, -0.253955, 0.137672, 0.112939, 0.112821, 0.112939, 0.137672, 0.092911, 0.101029, 0.101029, 0.134778, 0.109162, 0.109162, 0.130578]"
COC(OC)C1CCc2nc(NC(C)=O)nc(NC(C)=O)c2C1,"[-0.125771, -0.337105, 0.303353, -0.337105, -0.125771, -0.060626, -0.142602, -0.191477, 0.282088, -0.541394, 0.565765, -0.460719, 0.695561, -0.498641, -0.66131, -0.551071, 0.413303, -0.431926, 0.699203, -0.502177, -0.647622, -0.136013, -0.175866, 0.096812, 0.096812, 0.096812, 0.047201, 0.096812, 0.096812, 0.096812, 0.081365, 0.084468, 0.084468, 0.104991, 0.104991, 0.360986, 0.161691, 0.161691, 0.161691, 0.342072, 0.163171, 0.163171, 0.163171, 0.100961, 0.100961]"
C=C(C)C[N@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1,"[-0.384603, 0.179438, -0.389036, -0.115982, 0.015107, -0.245776, 0.104931, -0.391921, 0.036017, -0.096927, -0.075447, -0.076958, -0.109859, 1.287978, -0.791604, -0.681383, -0.681383, -0.129259, 0.146709, 0.146709, 0.128515, 0.128515, 0.128515, 0.136105, 0.136105, 0.282716, 0.146874, 0.146874, 0.146874, 0.123102, 0.138721, 0.138721, 0.138721, 0.129979, 0.129364, 0.132539, 0.404059, 0.404059, 0.132888]"
O=C1CCC[NH2+]C1C1(c2ccc(Cl)cc2)CCC1,"[-0.504981, 0.485496, -0.274912, -0.123579, -0.013314, -0.193409, -0.040777, 0.08246, 0.0325, -0.113727, -0.167165, 0.149599, -0.158395, -0.167165, -0.113727, -0.204049, -0.124585, -0.204049, 0.137025, 0.137025, 0.098744, 0.098744, 0.119159, 0.119159, 0.352212, 0.352212, 0.149095, 0.12499, 0.136237, 0.136237, 0.12499, 0.099953, 0.099953, 0.08407, 0.08407, 0.099953, 0.099953]"
CC(=O)NC1C(=O)N(Cc2ccccc2)c2c(C)ccc(C)c21,"[-0.491646, 0.657788, -0.705129, -0.416188, 0.033914, 0.490917, -0.616871, -0.130787, -0.061494, 0.075477, -0.151059, -0.087834, -0.106508, -0.094299, -0.149664, 0.069999, 0.077173, -0.363921, -0.146654, -0.186779, 0.137693, -0.367913, -0.109761, 0.159182, 0.159182, 0.159182, 0.355846, 0.122721, 0.104789, 0.104789, 0.110351, 0.105953, 0.103832, 0.105953, 0.110351, 0.117646, 0.117646, 0.117646, 0.112138, 0.111997, 0.121449, 0.121449, 0.121449]"
CC1(NS(=O)(=O)c2c(Cl)nc3ccccn23)CCCC1,"[-0.418179, 0.349656, -0.597953, 1.206654, -0.632668, -0.632668, -0.235845, 0.255152, -0.043756, -0.554142, 0.330167, -0.196093, -0.041319, -0.146672, 0.003642, 0.069447, -0.207585, -0.112751, -0.112751, -0.207585, 0.120919, 0.120919, 0.120919, 0.359247, 0.161737, 0.134191, 0.141884, 0.145382, 0.088419, 0.088419, 0.066592, 0.066592, 0.066592, 0.066592, 0.088419, 0.088419]"
OCc1c(Br)cncc1Br,"[-0.616278, 0.102838, 0.033224, 0.032246, -0.083501, 0.054438, -0.337712, 0.054438, 0.032246, -0.084591, 0.446143, 0.063811, 0.063811, 0.119442, 0.119442]"
S([C@@H]([C@@](O)(c1c(F)cc(F)cc1)Cn1ncnc1)C)CC,"[-0.203464, -0.015119, 0.298467, -0.619279, -0.160789, 0.277512, -0.140976, -0.361398, 0.332113, -0.165068, -0.248113, -0.053853, -0.151204, 0.177659, -0.4041, 0.168271, -0.512961, 0.112168, -0.351127, -0.080775, -0.315026, 0.102451, 0.421125, 0.18721, 0.146718, 0.123868, 0.129915, 0.1273, 0.144101, 0.158334, 0.119768, 0.124021, 0.117755, 0.091085, 0.105157, 0.110594, 0.111507, 0.096154]"
CCn1nccc1C(=O)N=c1sc2ccccc2n1CC(=O)OC,"[-0.351694, -0.000934, 0.181264, -0.387165, -0.003883, -0.219823, -0.026038, 0.55731, -0.584361, -0.54254, 0.32467, 0.00991, -0.025015, -0.116249, -0.10645, -0.081522, -0.176209, 0.131002, -0.073977, -0.189264, 0.624805, -0.579319, -0.250233, -0.129216, 0.116683, 0.116683, 0.116683, 0.089905, 0.089905, 0.135931, 0.154631, 0.134408, 0.117783, 0.117741, 0.14294, 0.167436, 0.167436, 0.115589, 0.115589, 0.115589]"
Cc1nnsc1C[NH+]1CCCC1c1nc(-c2ccccc2)no1,"[-0.405852, 0.217681, -0.186419, -0.219432, 0.197945, -0.078507, -0.079322, -0.019432, -0.041767, -0.125975, -0.162125, 0.038885, 0.359875, -0.463984, 0.321975, 0.007634, -0.11023, -0.091589, -0.075114, -0.098077, -0.105006, -0.313385, -0.070312, 0.147392, 0.147392, 0.147392, 0.159099, 0.159099, 0.318848, 0.131156, 0.131156, 0.098074, 0.098074, 0.107143, 0.107143, 0.17795, 0.11246, 0.117126, 0.113447, 0.117126, 0.11246]"
CN(c1ncccn1)C1CCN(c2ccccc2Cl)C1=O,"[-0.215183, -0.163068, 0.488836, -0.485445, 0.168711, -0.242966, 0.168711, -0.485445, 0.000366, -0.191194, -0.014768, -0.183675, 0.118611, -0.15603, -0.086998, -0.071532, -0.154363, 0.076542, -0.100125, 0.485956, -0.644512, 0.112474, 0.112474, 0.112474, 0.101747, 0.139478, 0.101747, 0.092495, 0.10937, 0.10937, 0.088341, 0.088341, 0.144531, 0.114307, 0.121154, 0.13927]"
O=C([O-])C1(c2nsc3ccc(F)cc23)CCC1,"[-0.828854, 0.700955, -0.828112, -0.028432, 0.222757, -0.446779, 0.127236, -0.009211, -0.093161, -0.207825, 0.293433, -0.165425, -0.244939, 0.005025, -0.161471, -0.136671, -0.164746, 0.13809, 0.157985, 0.150977, 0.085362, 0.092222, 0.084087, 0.078853, 0.086073, 0.09257]"
COC1(C)c2ccccc2C(C)(OC)c2cc(C)ccc21,"[-0.116267, -0.344, 0.283045, -0.423249, -0.019557, -0.12803, -0.102154, -0.102154, -0.12803, -0.020537, 0.276296, -0.416517, -0.341228, -0.116267, -0.019557, -0.195203, 0.16094, -0.374468, -0.168942, -0.120933, -0.039171, 0.093437, 0.093437, 0.093437, 0.130848, 0.130848, 0.130848, 0.104794, 0.10891, 0.10891, 0.104794, 0.130848, 0.130848, 0.130848, 0.093437, 0.093437, 0.093437, 0.108843, 0.118756, 0.118756, 0.118756, 0.113362, 0.104398]"
Nc1ccccc1N=C1C=CC(Br)=CC1,"[-0.713707, 0.210522, -0.223463, -0.117236, -0.14737, -0.179354, 0.107875, -0.500706, 0.335971, -0.176429, -0.058331, 0.072068, -0.149495, -0.086051, -0.204249, 0.344969, 0.344969, 0.12662, 0.106521, 0.106151, 0.121194, 0.12626, 0.137276, 0.134037, 0.140979, 0.140979]"
COCC[NH2+]C(c1nccs1)c1sccc1C,"[-0.138557, -0.294488, 0.034939, -0.026163, -0.225438, 0.082104, 0.109196, -0.377873, 0.042867, -0.200931, 0.096331, -0.148012, 0.063585, -0.174307, -0.171969, 0.128336, -0.367437, 0.096677, 0.096677, 0.096677, 0.077523, 0.077523, 0.116329, 0.116329, 0.360859, 0.360859, 0.150538, 0.130431, 0.190516, 0.171255, 0.138944, 0.128893, 0.128893, 0.128893]"
COc1ccc2c(c1)CC1=C2CCC2(C)C1=CCC2O,"[-0.122603, -0.259322, 0.26064, -0.259772, -0.115975, -0.034546, 0.10123, -0.285643, -0.210914, -0.010286, 0.016272, -0.144657, -0.173688, 0.092146, -0.359768, -0.011629, -0.170945, -0.199835, 0.237693, -0.637771, 0.103892, 0.103892, 0.103892, 0.126189, 0.112109, 0.137799, 0.114353, 0.114353, 0.086025, 0.086025, 0.076467, 0.076467, 0.103295, 0.103295, 0.103295, 0.109895, 0.087606, 0.087606, 0.023864, 0.429053]"
O=C1O[C@@H]2[C@@H](OC(=O)C)C(=C)CC[C@@H](O)/C(C)=C\C[C@@H]2C1=C,"[-0.622066, 0.606707, -0.300515, 0.119954, 0.094337, -0.306819, 0.723333, -0.632037, -0.50972, 0.104869, -0.398051, -0.169497, -0.194948, 0.225238, -0.64033, 0.072458, -0.358655, -0.190668, -0.142477, -0.052827, -0.041007, -0.243744, 0.086416, 0.092007, 0.170206, 0.170206, 0.170206, 0.143134, 0.143134, 0.089562, 0.089562, 0.091355, 0.091355, 0.040209, 0.441835, 0.110843, 0.110843, 0.110843, 0.094775, 0.093582, 0.093582, 0.099618, 0.161595, 0.161595]"
COCc1cc(SCC(=O)[O-])n(C(C)(C)C)n1,"[-0.135795, -0.277791, 0.022024, 0.156, -0.318201, 0.077435, -0.079673, -0.300915, 0.753163, -0.828496, -0.819057, 0.096145, 0.343861, -0.412914, -0.412914, -0.412914, -0.392914, 0.094421, 0.094421, 0.094421, 0.074648, 0.074648, 0.152975, 0.134139, 0.134139, 0.121016, 0.121016, 0.121016, 0.121016, 0.121016, 0.121016, 0.121016, 0.121016, 0.121016]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)Cc1c2c(n(C)c1C)cccc2,"[1.343968, -0.94553, -0.960122, -0.973415, -0.462, 1.357029, -0.945488, -0.965601, -0.960872, -0.089408, -0.03329, 0.003029, 0.098458, -0.072806, -0.187522, 0.116926, -0.352577, -0.270108, -0.183395, -0.183194, -0.078384, 0.062128, 0.044746, 0.065873, 0.033852, 0.04557, 0.022475, 0.12898, 0.151464, 0.013427, 0.002371, 0.012677, 0.039937, 0.120801]"
Fc1cc(N2C(=O)N=C(NC3CCCCC3)C23CC[NH2+]CC3)ccc1,"[-0.165053, 0.315563, -0.31151, 0.217833, -0.3076, 0.681617, -0.699931, -0.692671, 0.400892, -0.348615, 0.173192, -0.183082, -0.118857, -0.129551, -0.11955, -0.187877, 0.158359, -0.237845, 0.006805, -0.193123, 0.013432, -0.241852, -0.199122, -0.039579, -0.23425, 0.17504, 0.34851, 0.056152, 0.090835, 0.084124, 0.071757, 0.070638, 0.070056, 0.068452, 0.0726, 0.071686, 0.08786, 0.078383, 0.132523, 0.129386, 0.110938, 0.094698, 0.368847, 0.378356, 0.084904, 0.118076, 0.136697, 0.13183, 0.136966, 0.120193, 0.152867]"
[NH3+]Cc1ncc(-c2cccc(Br)c2)nn1,"[-0.427077, -0.05697, 0.356131, -0.369269, 0.096172, 0.153274, 0.038561, -0.117634, -0.067048, -0.130334, 0.120632, -0.137332, -0.172612, -0.184624, -0.269245, 0.400973, 0.400973, 0.400973, 0.15053, 0.15053, 0.144437, 0.107445, 0.128683, 0.136508, 0.14632]"
N#CC1(C(N)=O)C(c2ccccc2Cl)C1(C#N)C(N)=O,"[-0.446968, 0.310702, -0.066768, 0.61151, -0.657397, -0.653668, -0.06793, 0.023624, -0.117479, -0.101243, -0.065564, -0.16249, 0.099764, -0.08372, -0.066768, 0.310702, -0.446968, 0.61151, -0.657397, -0.653668, 0.401027, 0.401027, 0.157797, 0.135437, 0.117826, 0.123901, 0.141148, 0.401027, 0.401027]"
S(=O)(=O)(N[C@H](C(=O)C=[N+]=[N-])[C@@H](CC)C)c1ccc(C)cc1,"[1.208215, -0.650875, -0.641992, -0.568983, 0.032297, 0.427232, -0.588802, -0.315149, 0.363884, -0.122061, 0.04105, -0.106731, -0.322043, -0.36722, -0.140005, -0.068975, -0.154549, 0.19777, -0.387326, -0.151082, -0.071747, 0.339795, 0.089833, 0.200749, 0.067813, 0.073937, 0.074286, 0.102345, 0.100845, 0.099914, 0.099513, 0.115194, 0.114557, 0.130454, 0.129271, 0.127563, 0.132053, 0.126541, 0.131651, 0.13078]"
O[C@@H](c1cncc(F)c1)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.618732, 0.164726, 0.025295, 0.041893, -0.382822, -0.042849, 0.263247, -0.15359, -0.217213, 0.086148, -0.214711, 0.049038, -0.192346, 0.049038, -0.192346, 0.049038, -0.192346, -0.214711, -0.214711, 0.411739, 0.06302, 0.097187, 0.126959, 0.163716, 0.078879, 0.078879, 0.047579, 0.071554, 0.071554, 0.047579, 0.071554, 0.071554, 0.047579, 0.071554, 0.071554, 0.078879, 0.078879, 0.078879, 0.078879]"
S=c1[nH]c(N)nc2c1cc(CN(c1ccc(C([O-])=O)cc1)C)cc2,"[-0.708504, 0.34776, -0.349778, 0.621329, -0.674677, -0.626636, 0.272166, -0.092704, -0.13582, 0.057054, -0.07284, -0.116137, 0.195887, -0.217074, -0.083098, -0.121218, 0.690719, -0.842389, -0.842909, -0.083754, -0.217728, -0.220854, -0.082354, -0.179736, 0.387776, 0.400457, 0.402764, 0.097006, 0.102951, 0.084502, 0.114676, 0.107274, 0.105911, 0.120068, 0.110776, 0.096535, 0.109328, 0.11798, 0.125292]"
Cc1oc(C[NH3+])cc1COCC1CC=CCC1C,"[-0.401127, 0.21939, -0.208423, 0.180473, -0.010909, -0.429991, -0.316281, -0.087819, 0.056301, -0.322, 0.02815, -0.029724, -0.141111, -0.136679, -0.131546, -0.145286, 0.053773, -0.358843, 0.137044, 0.137044, 0.137044, 0.124773, 0.124773, 0.399484, 0.399484, 0.399484, 0.165394, 0.065323, 0.065323, 0.052893, 0.052893, 0.060065, 0.081562, 0.081562, 0.091719, 0.090908, 0.079826, 0.079826, 0.044401, 0.10361, 0.10361, 0.10361]"
Cn1c(CC(C)(C)CC(=O)[O-])nc2cccc(Cl)c12,"[-0.222147, -0.026394, 0.353487, -0.281279, 0.27794, -0.384302, -0.384302, -0.3416, 0.751359, -0.790389, -0.890865, -0.530372, 0.147713, -0.175892, -0.093286, -0.183965, 0.078661, -0.119432, 0.014815, 0.120809, 0.120809, 0.120809, 0.115627, 0.115627, 0.102281, 0.102281, 0.102281, 0.102281, 0.102281, 0.102281, 0.111881, 0.111881, 0.124667, 0.114182, 0.130271]"
CS(=O)(=O)Nc1c(Br)cccc1OC1CC1,"[-0.565093, 1.322535, -0.671305, -0.671305, -0.558401, 0.078633, 0.06002, -0.124056, -0.177409, -0.037515, -0.230956, 0.197942, -0.238333, 0.162219, -0.269013, -0.269013, 0.211357, 0.211357, 0.211357, 0.376158, 0.129672, 0.120278, 0.13584, 0.080577, 0.128613, 0.128613, 0.128613, 0.128613]"
C[NH+](Cc1ccc(OCC(=O)[O-])cc1)C1COCC1O,"[-0.256063, 0.012977, -0.101265, 0.030385, -0.114197, -0.227717, 0.273035, -0.258218, -0.092222, 0.721211, -0.833992, -0.815827, -0.227717, -0.114197, -0.005042, 0.007039, -0.338541, -0.005172, 0.194137, -0.632059, 0.148789, 0.148789, 0.148789, 0.323065, 0.133748, 0.133748, 0.127192, 0.136617, 0.105785, 0.105785, 0.136617, 0.127192, 0.131566, 0.092777, 0.092777, 0.079824, 0.079824, 0.08077, 0.449793]"
S=C1N(C2CCCCC2)C(=O)[C@@H]([C@H](CC)C)N1,"[-0.65127, 0.424366, -0.220769, 0.159098, -0.184784, -0.115152, -0.129049, -0.115152, -0.184784, 0.51861, -0.541542, 0.000605, 0.048945, -0.115162, -0.321449, -0.361801, -0.360975, 0.059463, 0.079735, 0.079735, 0.07085, 0.07085, 0.069863, 0.069863, 0.07085, 0.07085, 0.079735, 0.079735, 0.129232, 0.063476, 0.070082, 0.070082, 0.100329, 0.100329, 0.100329, 0.11482, 0.11482, 0.11482, 0.370419]"
Clc1cc(C(=S)N[NH3+])c(NC(=O)c2ccc(C)cc2)cc1,"[-0.134896, 0.150318, -0.174062, -0.06344, 0.251414, -0.391215, -0.159628, -0.32031, 0.213686, -0.41241, 0.569389, -0.607618, -0.083249, -0.096501, -0.158496, 0.177771, -0.383865, -0.151353, -0.113051, -0.147514, -0.137707, 0.152564, 0.373014, 0.403469, 0.423425, 0.405994, 0.274816, 0.117586, 0.121028, 0.12405, 0.125879, 0.123031, 0.118177, 0.126883, 0.137056, 0.145761]"
Cc1nnc(CCCn2cnn(C(C)(C)C)c2=O)o1,"[-0.4488, 0.481341, -0.412214, -0.384452, 0.422549, -0.228147, -0.136014, -0.01348, -0.128831, 0.101036, -0.371453, -0.076996, 0.363209, -0.41508, -0.41508, -0.41508, 0.540547, -0.664248, -0.242393, 0.167651, 0.167651, 0.167651, 0.138457, 0.138457, 0.090648, 0.090648, 0.099518, 0.099518, 0.174321, 0.123229, 0.123229, 0.123229, 0.123229, 0.123229, 0.123229, 0.123229, 0.123229, 0.123229]"
NC(=O)CSc1ncnc2nc(N3CCCC3)sc12,"[-0.689217, 0.684373, -0.728506, -0.296466, -0.044689, 0.216446, -0.434119, 0.289665, -0.525475, 0.411918, -0.580171, 0.310731, -0.070611, -0.01945, -0.142772, -0.142772, -0.01945, 0.018295, -0.162389, 0.399135, 0.399135, 0.149453, 0.149453, 0.09832, 0.08914, 0.08914, 0.09315, 0.09315, 0.09315, 0.09315, 0.08914, 0.08914]"
Clc1c(-c2nn(C(=S)NC)c(N)n2)cccc1,"[-0.121125, 0.129219, -0.046929, 0.350107, -0.415481, -0.023425, 0.380085, -0.613798, -0.247008, -0.166281, 0.548324, -0.649641, -0.641143, -0.097509, -0.100811, -0.065624, -0.158874, 0.339963, 0.128626, 0.10615, 0.103956, 0.403914, 0.359695, 0.12137, 0.118432, 0.120935, 0.136871]"
C=Cc1nnc([C@@H]([NH3+])c2c(O)cc(OC)cc2OC)o1,"[-0.211541, -0.167577, 0.397604, -0.36047, -0.338072, 0.340713, 0.10191, -0.450902, -0.26691, 0.339948, -0.503293, -0.425244, 0.332733, -0.232326, -0.123561, -0.422116, 0.282049, -0.204433, -0.128432, -0.208592, 0.148963, 0.148963, 0.161675, 0.158886, 0.397922, 0.397922, 0.397922, 0.468731, 0.167053, 0.108943, 0.108943, 0.108943, 0.143295, 0.110117, 0.110117, 0.110117]"
CNC(=O)c1ccccc1S(=O)c1cccc2cccc(CO)c12,"[-0.153939, -0.34338, 0.523215, -0.662753, -0.050447, -0.112472, -0.066859, -0.082948, -0.089854, -0.060228, 0.530387, -0.662197, -0.087101, -0.098248, -0.092041, -0.135177, 0.071954, -0.135177, -0.091919, -0.128045, 0.016942, 0.096056, -0.626728, 0.009408, 0.10613, 0.10613, 0.10613, 0.352883, 0.133156, 0.121491, 0.123926, 0.127509, 0.104797, 0.122689, 0.118981, 0.118981, 0.114537, 0.112031, 0.066521, 0.066521, 0.429143]"
Cc1nn(C)cc1-c1cncn1C(C)Cc1c(C)nn(C)c1C,"[-0.386859, 0.223382, -0.499254, 0.243895, -0.260657, -0.120177, -0.138179, 0.086553, -0.086619, -0.550065, 0.103379, -0.044463, 0.167071, -0.385693, -0.185388, -0.138126, 0.201764, -0.379828, -0.536815, 0.175705, -0.247358, 0.129866, -0.387409, 0.131502, 0.131502, 0.131502, 0.130428, 0.130428, 0.130428, 0.166919, 0.131304, 0.136013, 0.059276, 0.121535, 0.121535, 0.121535, 0.098587, 0.098587, 0.128592, 0.128592, 0.128592, 0.126858, 0.126858, 0.126858, 0.135948, 0.135948, 0.135948]"
COC(=O)C(C)n1c(C(C)C[NH3+])nc2cccnc12,"[-0.135246, -0.223047, 0.584163, -0.586009, 0.036252, -0.366879, -0.148066, 0.324816, -0.056378, -0.35576, 0.03626, -0.440257, -0.543189, 0.118642, -0.098327, -0.162741, 0.087245, -0.408066, 0.236674, 0.117661, 0.117661, 0.117661, 0.146421, 0.121725, 0.121725, 0.121725, 0.13041, 0.120292, 0.120292, 0.120292, 0.095505, 0.095505, 0.398919, 0.398919, 0.398919, 0.135935, 0.125277, 0.095068]"
O=C(N(O)Cc1ccccc1)[C@@H]([NH3+])Cc1ccc(O)cc1,"[-0.576177, 0.454223, 0.01217, -0.453456, -0.102529, 0.075387, -0.148289, -0.095062, -0.104682, -0.094808, -0.15272, 0.08213, -0.447131, -0.231709, 0.057043, -0.128549, -0.251254, 0.33169, -0.582494, -0.231428, -0.124179, 0.434763, 0.105042, 0.101344, 0.113731, 0.10814, 0.106762, 0.107907, 0.111014, 0.122822, 0.375362, 0.401576, 0.406666, 0.114702, 0.114665, 0.118314, 0.14082, 0.475818, 0.133778, 0.118598]"
C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCOC[C@@H]2C)c1=O,"[-0.330294, -0.069106, -0.005506, -0.256292, 0.634683, -0.572081, -0.254605, -0.005148, -0.069688, -0.330223, 0.625337, -0.542089, -0.292171, 0.054467, -0.067141, -0.091443, 0.038746, -0.320234, -0.005552, 0.12338, -0.395535, 0.630528, -0.555713, 0.148481, 0.142919, 0.111641, 0.113225, 0.111919, 0.115385, 0.113291, 0.111411, 0.148298, 0.14317, 0.16134, 0.151361, 0.306961, 0.133387, 0.138438, 0.082229, 0.105695, 0.086388, 0.103853, 0.118472, 0.141962, 0.139642, 0.126213]"
Cc1cnc(Cn2cnc(-c3ccccc3)c2C2CCOC2)cn1,"[-0.415379, 0.29124, 0.007017, -0.360674, 0.191188, -0.111081, -0.009346, 0.096947, -0.570232, 0.079285, 0.051395, -0.133713, -0.091689, -0.09709, -0.091689, -0.133713, 0.018296, -0.03641, -0.189344, 0.079492, -0.366699, 0.052468, 0.026065, -0.383938, 0.139111, 0.139111, 0.139111, 0.120718, 0.128538, 0.128538, 0.13513, 0.113449, 0.108849, 0.105656, 0.108849, 0.113449, 0.091044, 0.092091, 0.092091, 0.05361, 0.05361, 0.061613, 0.061613, 0.111423]"
CC1(C#N)CCN(Cc2nc(N)c3c4c(sc3n2)CCCC4)CC1,"[-0.384595, 0.156224, 0.330466, -0.5441, -0.202733, -0.032018, -0.219231, -0.129447, 0.426623, -0.615351, 0.487601, -0.639392, -0.194039, 0.022883, -0.006789, -0.02463, 0.202955, -0.539587, -0.148849, -0.116876, -0.120519, -0.155341, -0.032018, -0.202733, 0.128566, 0.128566, 0.128566, 0.105097, 0.105097, 0.06861, 0.06861, 0.092538, 0.092538, 0.37397, 0.37397, 0.091628, 0.091628, 0.076089, 0.076089, 0.074622, 0.074622, 0.091636, 0.091636, 0.06861, 0.06861, 0.105097, 0.105097]"
CCN(c1ccccc1)c1cc(C)nc2ncnn12,"[-0.354028, 0.048236, -0.150594, 0.172679, -0.16137, -0.079851, -0.099288, -0.079851, -0.16137, 0.331888, -0.402775, 0.40203, -0.402138, -0.601662, 0.463083, -0.622168, 0.200301, -0.348695, 0.029208, 0.117285, 0.117285, 0.117285, 0.071221, 0.071221, 0.132786, 0.11302, 0.113295, 0.11302, 0.132786, 0.15185, 0.138241, 0.138241, 0.138241, 0.150594]"
CC1=C(C(=O)OCC(=O)C2=NC=CC2)CC(C)N1CC(F)(F)F,"[-0.410794, 0.296311, -0.290923, 0.588599, -0.672416, -0.276667, -0.062933, 0.423207, -0.497962, 0.156887, -0.360465, 0.003388, -0.080718, -0.234587, -0.174749, 0.182773, -0.39602, -0.112534, -0.258531, 0.766537, -0.257081, -0.257081, -0.257081, 0.144591, 0.144591, 0.144591, 0.116077, 0.116077, 0.12376, 0.135874, 0.16222, 0.16222, 0.089037, 0.089037, 0.057242, 0.11981, 0.11981, 0.11981, 0.169046, 0.169046]"
Cc1cc(Br)cc2c1NCCCC2[NH3+],"[-0.364064, 0.096027, -0.210501, 0.111588, -0.156955, -0.208433, -0.026084, 0.118205, -0.454187, 0.033902, -0.145808, -0.179868, 0.17708, -0.475994, 0.125593, 0.125593, 0.125593, 0.129533, 0.145232, 0.2909, 0.058074, 0.058074, 0.083783, 0.083783, 0.095305, 0.095305, 0.071928, 0.398798, 0.398798, 0.398798]"
O=C([O-])C(O)CC1[NH2+]CCc2cccc(C(F)(F)F)c21,"[-0.810361, 0.665634, -0.791603, 0.111126, -0.570755, -0.262999, 0.128588, -0.2164, 0.006894, -0.209455, 0.082836, -0.128751, -0.075719, -0.103678, -0.168684, 0.761796, -0.248708, -0.256409, -0.248337, -0.006683, 0.080705, 0.413613, 0.120533, 0.115053, 0.095646, 0.322886, 0.366155, 0.106641, 0.107163, 0.121831, 0.11553, 0.124976, 0.12132, 0.129612]"
CCOC(=O)c1coc(NCC(O)c2ccccc2F)n1,"[-0.361845, 0.125262, -0.28105, 0.595331, -0.61986, -0.014513, 0.015252, -0.18203, 0.557826, -0.417494, -0.048064, 0.225959, -0.605226, -0.104851, -0.106077, -0.122526, -0.071228, -0.231608, 0.251977, -0.159891, -0.607817, 0.118221, 0.118221, 0.118221, 0.071597, 0.071597, 0.169004, 0.348433, 0.08699, 0.08699, 0.05168, 0.438083, 0.110677, 0.112028, 0.114406, 0.146323]"
COc1ccccc1C(CC#N)C1CCOC(C)(C)C1,"[-0.127294, -0.209395, 0.212485, -0.243814, -0.081677, -0.143573, -0.127473, -0.050809, -0.011364, -0.225414, 0.407443, -0.579742, 0.017305, -0.211344, 0.081994, -0.398395, 0.389803, -0.43163, -0.43163, -0.263311, 0.102928, 0.102928, 0.102928, 0.126482, 0.110349, 0.106752, 0.110717, 0.066977, 0.154338, 0.154338, 0.059901, 0.090755, 0.090755, 0.059784, 0.059784, 0.121752, 0.121752, 0.121752, 0.121752, 0.121752, 0.121752, 0.098803, 0.098803]"
S=C(NN=C1NCCCCN1)Nc1ccccc1,"[-0.799311, 0.456856, -0.205941, -0.58988, 0.494721, -0.451252, 0.037629, -0.154928, -0.154778, 0.039717, -0.426896, -0.38718, 0.232203, -0.184366, -0.085275, -0.107035, -0.085233, -0.189028, 0.353496, 0.327431, 0.057643, 0.083594, 0.080645, 0.07481, 0.081756, 0.076623, 0.060959, 0.086605, 0.31769, 0.371515, 0.128896, 0.110515, 0.107775, 0.110505, 0.129516]"
CCOC(=O)c1c(C)noc1NC(=O)Nc1cccc(C)c1,"[-0.36576, 0.119716, -0.269798, 0.633966, -0.623329, -0.3809, 0.32231, -0.397085, -0.379216, -0.104549, 0.442977, -0.458048, 0.718344, -0.637111, -0.448022, 0.253568, -0.225003, -0.071896, -0.193771, 0.17916, -0.376402, -0.277549, 0.119491, 0.119491, 0.119491, 0.069592, 0.069592, 0.147461, 0.147461, 0.147461, 0.374536, 0.388692, 0.118174, 0.106635, 0.111819, 0.11956, 0.11956, 0.11956, 0.139825]"
N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)[O-],"[-0.879893, 0.397238, -0.175018, -0.113185, 0.159993, -0.015779, -0.103279, -0.238543, 0.341718, -0.570753, -0.238543, -0.103279, -0.303954, 0.104193, -0.050821, -0.120866, -0.27698, 0.753074, -0.877775, -0.821877, 0.330537, 0.154289, 0.140506, 0.112568, 0.137247, 0.465505, 0.137247, 0.112568, 0.084002, 0.084002, 0.073412, 0.073412, 0.114517, 0.114517]"
O=S(=O)(c1cccc(O)c1)c1cccc(O)c1,"[-0.655079, 1.090995, -0.653218, -0.088044, -0.131884, -0.049453, -0.21633, 0.353318, -0.554051, -0.223015, -0.085755, -0.128408, -0.054087, -0.215993, 0.350852, -0.554844, -0.227636, 0.123793, 0.125385, 0.152727, 0.465977, 0.15284, 0.12449, 0.125515, 0.15633, 0.467234, 0.148341]"
Cn1ccnc1C1COc2coc(Br)c21,"[-0.232579, 0.045021, -0.142854, -0.049887, -0.552205, 0.251653, -0.055463, 0.070057, -0.258585, 0.159247, -0.130931, -0.163792, 0.148925, -0.046715, -0.152504, 0.126451, 0.126451, 0.126451, 0.153566, 0.125853, 0.121298, 0.085557, 0.085557, 0.159427]"
Cc1nnc(C23COCC2CN(S(=O)(=O)c2cn(C)cn2)C3)o1,"[-0.452563, 0.488676, -0.404893, -0.356544, 0.347231, 0.005823, 0.030308, -0.344183, 0.048085, -0.054943, -0.039676, -0.288967, 1.142928, -0.630354, -0.630354, -0.066517, -0.08849, 0.112412, -0.245275, 0.109163, -0.473872, -0.058435, -0.227514, 0.170068, 0.170068, 0.170068, 0.079072, 0.079072, 0.072231, 0.072231, 0.09674, 0.09616, 0.09616, 0.183515, 0.134804, 0.134804, 0.134804, 0.168349, 0.109904, 0.109904]"
NC(=[NH2+])c1ccc(Sc2cccs2)cc1C(F)(F)F,"[-0.616598, 0.545979, -0.62439, -0.0199, -0.096573, -0.096125, 0.076884, -0.065418, -0.037417, -0.145945, -0.114282, -0.176794, 0.066996, -0.115878, -0.13477, 0.765148, -0.250956, -0.250956, -0.250956, 0.415756, 0.415756, 0.415647, 0.415647, 0.151409, 0.139139, 0.140228, 0.135192, 0.166825, 0.146351]"
COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,"[-0.133892, -0.287983, 0.027284, 0.048468, 0.065665, -0.396474, 0.134703, 0.352818, -0.546822, 0.15351, -0.381665, 0.085552, -0.358762, -0.358762, 0.547715, -0.597141, -0.432463, -0.086373, 0.695857, -0.760214, -0.796328, -0.105128, 0.095052, 0.095052, 0.095052, 0.07945, 0.07945, 0.093799, 0.130365, 0.130365, 0.130365, 0.061785, 0.106902, 0.106902, 0.106902, 0.106902, 0.106902, 0.106902, 0.356988, 0.141298]"
CN(c1ccccc1O)S(=O)(=O)c1ccccc1,"[-0.207476, -0.284188, 0.049625, -0.155304, -0.130228, -0.068815, -0.244593, 0.272394, -0.529219, 1.1511, -0.646568, -0.642282, -0.122216, -0.072655, -0.083724, -0.057111, -0.089412, -0.075212, 0.117531, 0.117531, 0.117531, 0.127334, 0.109817, 0.112676, 0.14337, 0.461052, 0.124768, 0.128225, 0.123052, 0.128225, 0.124768]"
CC[NH+](CC)CC(=O)c1c(C)sc2ccccc12,"[-0.360677, 0.008842, 1.8e-05, 0.008842, -0.360677, -0.200344, 0.490796, -0.484783, -0.185953, 0.125925, -0.382017, 0.012447, 0.007305, -0.137034, -0.093726, -0.102933, -0.138771, 0.041449, 0.126876, 0.126876, 0.126876, 0.108062, 0.108062, 0.326254, 0.108062, 0.108062, 0.126876, 0.126876, 0.126876, 0.159265, 0.159265, 0.1481, 0.1481, 0.1481, 0.12876, 0.113489, 0.111172, 0.115283]"
CCC(C)Nc1nnc(SCn2nnc3ccccc3c2=O)s1,"[-0.324774, -0.141084, 0.211356, -0.38633, -0.361815, 0.331064, -0.429748, -0.248111, 0.08383, -0.085964, -0.07958, 0.025458, -0.052709, -0.260497, 0.184714, -0.138749, -0.050906, -0.070056, -0.074356, -0.099407, 0.480334, -0.581147, -0.00058, 0.102853, 0.102853, 0.102853, 0.079456, 0.079456, 0.058607, 0.121304, 0.121304, 0.121304, 0.368677, 0.141557, 0.141557, 0.140401, 0.130681, 0.129587, 0.126608]"
Cc1scnc1C1CC(O)C(C(=O)[O-])C[NH+]1C,"[-0.359413, 0.035191, 0.041648, 0.018989, -0.374972, 0.071446, 0.066079, -0.251048, 0.250699, -0.650071, -0.225489, 0.710023, -0.790936, -0.77495, -0.036663, 0.008201, -0.242288, 0.139667, 0.139667, 0.139667, 0.165954, 0.125755, 0.118519, 0.118519, 0.045221, 0.380107, 0.130692, 0.118052, 0.118052, 0.327929, 0.145251, 0.145251, 0.145251]"
Nc1n[nH]c2cc(-c3cccc4ccccc34)[nH]c(=O)c12,"[-0.702545, 0.404879, -0.510149, -0.140445, 0.237009, -0.333182, 0.239447, -0.020419, -0.130348, -0.094824, -0.143278, 0.063073, -0.143278, -0.096904, -0.090045, -0.14288, 0.035959, -0.38246, 0.58094, -0.712936, -0.336364, 0.366625, 0.366625, 0.368183, 0.165254, 0.121109, 0.111982, 0.116039, 0.116039, 0.110136, 0.108346, 0.103121, 0.365292]"
Cc1ccc(C2CC2C(=O)NC2(C#N)CCC2)s1,"[-0.362268, 0.092091, -0.210817, -0.182852, 0.012985, -0.03775, -0.231669, -0.185621, 0.601652, -0.651919, -0.47053, 0.259154, 0.295897, -0.518389, -0.205684, -0.117211, -0.205684, -0.033739, 0.127303, 0.127303, 0.127303, 0.132624, 0.133069, 0.101508, 0.128898, 0.128898, 0.140995, 0.373214, 0.114768, 0.114768, 0.086083, 0.086083, 0.114768, 0.114768]"
N#Cc1c(NC(=O)c2cccs2)oc2cccnc12,"[-0.528548, 0.372315, -0.248919, 0.428801, -0.416518, 0.588198, -0.579477, -0.180287, -0.075401, -0.11457, -0.145523, 0.129654, -0.182658, 0.157215, -0.122213, -0.143726, 0.093982, -0.418598, 0.156915, 0.36184, 0.139526, 0.146393, 0.183345, 0.163843, 0.13632, 0.098089]"
N#CC(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1,"[-0.434258, 0.326622, -0.086182, 0.326622, -0.434258, 0.149121, -0.405526, 0.194773, -0.028482, -0.079879, -0.165496, 0.178489, -0.128816, -0.229526, 0.141338, -0.107846, -0.242105, 0.124584, 0.253846, 0.13139, 0.14224, 0.164909, 0.208439]"
Cc1ccnc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1,"[-0.379217, 0.23494, -0.245459, 0.123338, -0.508085, 0.431498, -0.558147, 1.241406, -0.611834, -0.611834, -0.213569, -0.050469, -0.105015, -0.024542, -0.21263, 0.300839, -0.392782, 0.974538, -0.253114, -0.253114, -0.253114, -0.314041, 0.12811, 0.12811, 0.12811, 0.127968, 0.091021, 0.375737, 0.131275, 0.131899, 0.133883, 0.161215, 0.143079]"
Cc1ccc2occ(I)c(=O)c2c1,"[-0.377675, 0.15449, -0.107705, -0.194233, 0.234992, -0.126034, 0.13358, -0.181532, -0.046707, 0.443364, -0.603114, -0.123069, -0.144398, 0.12349, 0.12535, 0.125589, 0.127823, 0.153728, 0.158697, 0.123362]"
COC1(OC)CC2CC1c1cccc(I)c12,"[-0.114391, -0.349752, 0.431215, -0.349752, -0.114391, -0.302442, 0.013106, -0.191174, -0.146751, 0.07072, -0.156094, -0.083254, -0.143631, 0.017171, -0.116094, -0.007107, 0.095234, 0.095234, 0.095234, 0.095234, 0.095234, 0.095234, 0.115909, 0.115909, 0.078708, 0.097882, 0.097882, 0.112657, 0.122346, 0.114961, 0.114961]"
Cc1ccc(C(O)C(n2cccn2)n2cccn2)cc1,"[-0.376919, 0.158817, -0.15738, -0.133635, 0.004094, 0.15095, -0.604473, 0.058214, 0.119765, -0.062039, -0.23057, 0.014745, -0.419465, 0.119765, -0.062039, -0.23057, 0.014745, -0.419465, -0.133635, -0.15738, 0.119198, 0.119198, 0.119198, 0.112899, 0.1186, 0.092038, 0.432191, 0.123276, 0.158108, 0.150906, 0.130173, 0.158108, 0.150906, 0.130173, 0.1186, 0.112899]"
s1c2nc(C[C@H](O)C(=O)OCC)c([N+]([O-])=O)n2cc1,"[0.146357, 0.232491, -0.483682, 0.235795, -0.243472, 0.135306, -0.592711, 0.579645, -0.593671, -0.281828, 0.122916, -0.362521, -0.021947, 0.589666, -0.447148, -0.446529, -0.000225, -0.01579, -0.212614, 0.126356, 0.126356, 0.080082, 0.437467, 0.073198, 0.073198, 0.119125, 0.119125, 0.119125, 0.173641, 0.212289]"
S(=O)(=O)(OC)c1cc2c(cc1)OS(=O)(=O)C=C2,"[1.227625, -0.635096, -0.635096, -0.33313, -0.105036, -0.160276, -0.065784, -0.048003, 0.306987, -0.197818, -0.031301, -0.329866, 1.2761, -0.579943, -0.579943, -0.369652, 0.025877, 0.113529, 0.113529, 0.113529, 0.156404, 0.171781, 0.1493, 0.244321, 0.17196]"
CC(C)(C)OC(=O)N1CCc2nc(Br)cn2CC1,"[-0.432112, 0.457581, -0.432112, -0.432112, -0.352811, 0.692655, -0.669506, -0.251859, -0.01391, -0.233453, 0.310744, -0.59186, 0.1605, -0.107059, -0.176378, -0.001712, -0.048033, -0.037458, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.093738, 0.093738, 0.128002, 0.128002, 0.172334, 0.114516, 0.114516, 0.092416, 0.092416]"
CCOC(=O)C=c1[nH]c(=O)c(=Cc2ccc(OC)cc2)s1,"[-0.365807, 0.126568, -0.305182, 0.647927, -0.646487, -0.44194, 0.266308, -0.385589, 0.575994, -0.611106, -0.127559, -0.068678, 0.063111, -0.110563, -0.225232, 0.263485, -0.248628, -0.123574, -0.225232, -0.110563, 0.004822, 0.117843, 0.117843, 0.117843, 0.068471, 0.068471, 0.185662, 0.416589, 0.138085, 0.117741, 0.133572, 0.10483, 0.10483, 0.10483, 0.133572, 0.117741]"
Brc1c(OC)ccc2n3c(cc12)C(=[NH+]C)N(C)CC3,"[-0.098837, -0.046002, 0.197219, -0.234398, -0.124858, -0.194072, -0.160417, 0.121231, -0.052257, 0.032048, -0.239348, -0.015164, 0.303054, -0.256928, -0.167079, -0.028002, -0.246397, -0.061962, -0.047405, 0.112978, 0.105832, 0.105164, 0.141414, 0.140409, 0.14679, 0.346115, 0.114423, 0.127223, 0.114677, 0.14687, 0.135044, 0.128036, 0.131343, 0.096624, 0.131271, 0.095359]"
O=C([O-])C1CC2=c3ccccc3=NC2C2c3ccccc3C(=O)N12,"[-0.79556, 0.70221, -0.836641, 0.014026, -0.213001, 0.082297, -0.051847, -0.104334, -0.110412, -0.042192, -0.188767, 0.260077, -0.570366, 0.070081, 0.051945, 0.04172, -0.123341, -0.071018, -0.102832, -0.085868, -0.101093, 0.499679, -0.613288, -0.203831, 0.086714, 0.119336, 0.119336, 0.118406, 0.112699, 0.119359, 0.123664, 0.121818, 0.106963, 0.110377, 0.116611, 0.116542, 0.120531]"
CN1C(=O)C(C)(C)COc2ccc(C(=O)CN)cc21,"[-0.222275, -0.119054, 0.496196, -0.602286, 0.082869, -0.373246, -0.373246, 0.006719, -0.266442, 0.185274, -0.186763, -0.104058, -0.048309, 0.459353, -0.550562, -0.062539, -0.748156, -0.18097, 0.081286, 0.12535, 0.12535, 0.12535, 0.120048, 0.120048, 0.120048, 0.120048, 0.120048, 0.120048, 0.09213, 0.09213, 0.145565, 0.121118, 0.110432, 0.110432, 0.317804, 0.317804, 0.122454]"
CC(C)c1cn2cc(C(F)(F)F)cc(N3CC[NH2+]CC3)c2n1,"[-0.359947, 0.081267, -0.359947, 0.173874, -0.209998, 0.083841, -0.051871, -0.17311, 0.761834, -0.251818, -0.251818, -0.251818, -0.23686, 0.110109, -0.151327, -0.053621, -0.027907, -0.193714, -0.027907, -0.053621, 0.211584, -0.531152, 0.107157, 0.107157, 0.107157, 0.063712, 0.107157, 0.107157, 0.107157, 0.164982, 0.156671, 0.143994, 0.091392, 0.091392, 0.119498, 0.119498, 0.374034, 0.374034, 0.119498, 0.119498, 0.091392, 0.091392]"
CC(Oc1ccccc1Br)C(=O)NC(C#N)C1CC1,"[-0.385911, 0.132139, -0.322591, 0.203357, -0.187817, -0.074374, -0.096646, -0.127262, -0.002583, -0.088918, 0.52665, -0.638303, -0.429198, 0.122493, 0.32382, -0.515062, -0.063466, -0.229807, -0.229807, 0.127704, 0.127704, 0.127704, 0.101358, 0.14503, 0.113012, 0.120322, 0.12955, 0.359013, 0.133281, 0.113049, 0.12139, 0.12139, 0.12139, 0.12139]"
C[NH+]1CCC(O)(C(=O)NC2(c3ccccc3Cl)CC2)CC1,"[-0.248152, 0.030384, -0.030056, -0.242999, 0.237567, -0.595419, 0.498351, -0.614093, -0.43611, 0.259352, -0.031768, -0.112743, -0.107037, -0.075495, -0.164964, 0.116353, -0.120906, -0.280149, -0.280149, -0.242999, -0.030056, 0.1434, 0.1434, 0.1434, 0.340075, 0.116194, 0.116194, 0.123032, 0.123032, 0.43336, 0.318852, 0.122076, 0.112798, 0.11661, 0.131976, 0.12706, 0.12706, 0.12706, 0.12706, 0.123032, 0.123032, 0.116194, 0.116194]"
O=C(c1ccccc1F)N1CCC(n2c(=O)oc3cccnc23)CC1,"[-0.662742, 0.517127, -0.173634, -0.08292, -0.11536, -0.056763, -0.227106, 0.276779, -0.152194, -0.146055, -0.02304, -0.213226, 0.160271, -0.233453, 0.675682, -0.594514, -0.266518, 0.144213, -0.121348, -0.153647, 0.082635, -0.426571, 0.24561, -0.213226, -0.02304, 0.126676, 0.117745, 0.119122, 0.154546, 0.09221, 0.09221, 0.104558, 0.104558, 0.076289, 0.161418, 0.13596, 0.104209, 0.104558, 0.104558, 0.09221, 0.09221]"
OCc1ccncc1NCc1coc2ccccc12,"[-0.605561, 0.094353, 0.00778, -0.177094, 0.055736, -0.44105, -0.022691, 0.142244, -0.375439, 0.014762, -0.057122, -0.012422, -0.199269, 0.204561, -0.204596, -0.092962, -0.127438, -0.124869, -0.053385, 0.439144, 0.070832, 0.070832, 0.115828, 0.084269, 0.085226, 0.317319, 0.08968, 0.08968, 0.138283, 0.13896, 0.109266, 0.108617, 0.116524]"
CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1,"[-0.345324, 0.009647, 0.242927, -0.530508, 0.341432, -0.408934, 0.608203, -0.649344, -0.046174, -0.436245, 0.460512, -0.591157, -0.178788, 0.001928, -0.066271, 0.069479, -0.145773, -0.090325, -0.099092, -0.090325, -0.145773, 0.153672, 0.153672, 0.153672, 0.429396, 0.449321, 0.113929, 0.113929, 0.100062, 0.108434, 0.105321, 0.108434, 0.100062]"
O=C(C(O)c1ccc(Cl)cc1)N1CCC(O)(C(=O)[O-])CC1,"[-0.646309, 0.45606, 0.10346, -0.584182, 0.02871, -0.121426, -0.160792, 0.152358, -0.157287, -0.160792, -0.121426, -0.145128, -0.019541, -0.22819, 0.228024, -0.639025, 0.642591, -0.801458, -0.796306, -0.22819, -0.019541, 0.094049, 0.436159, 0.126862, 0.137053, 0.137053, 0.126862, 0.084955, 0.084955, 0.103303, 0.103303, 0.407318, 0.103303, 0.103303, 0.084955, 0.084955]"
Clc1ccc(S(=O)(=O)N=CN2CCOCC2)cc1,"[-0.12502, 0.183629, -0.149222, -0.048755, -0.125484, 1.222054, -0.680566, -0.686462, -0.648035, 0.266471, -0.034417, -0.073442, 0.046935, -0.358534, 0.054744, -0.092944, -0.05264, -0.154971, 0.154204, 0.139057, 0.12704, 0.109958, 0.098984, 0.065414, 0.090447, 0.08882, 0.063034, 0.12146, 0.096227, 0.142544, 0.159469]"
[NH3+]C1CCC1NS(=O)(=O)c1ccc(-n2cccn2)cc1,"[-0.473006, 0.149616, -0.20342, -0.204421, 0.14463, -0.584699, 1.210265, -0.657474, -0.657474, -0.147994, -0.050032, -0.161895, 0.182076, 0.144475, -0.064805, -0.218924, 0.028617, -0.387512, -0.161895, -0.050032, 0.398682, 0.398682, 0.398682, 0.055633, 0.097591, 0.097591, 0.095969, 0.095969, 0.109648, 0.3853, 0.1407, 0.146408, 0.164324, 0.155499, 0.136118, 0.146408, 0.1407]"
CCOC(=O)NC(=O)C(=NNc1cc(C)cc(C)c1)C(C)=O,"[-0.376437, 0.133893, -0.329055, 0.782027, -0.649019, -0.51804, 0.587517, -0.589237, -0.162327, -0.071006, -0.106407, 0.188468, -0.267005, 0.184958, -0.373814, -0.241724, 0.191393, -0.374323, -0.266957, 0.519553, -0.468529, -0.554489, 0.127045, 0.119392, 0.116279, 0.081759, 0.064247, 0.365288, 0.31711, 0.146353, 0.11954, 0.120649, 0.120472, 0.116317, 0.120736, 0.122482, 0.121897, 0.122039, 0.160077, 0.143283, 0.155595]"
CNc1cncc(OC2CC2)c1NS(C)(=O)=O,"[-0.173857, -0.329946, 0.12774, -0.037121, -0.394259, -0.083923, 0.155978, -0.23736, 0.161978, -0.267115, -0.268043, 0.047304, -0.552964, 1.317226, -0.567495, -0.658836, -0.658518, 0.116892, 0.10137, 0.088864, 0.283219, 0.093239, 0.103326, 0.080491, 0.134256, 0.122967, 0.13034, 0.125293, 0.376828, 0.208007, 0.232585, 0.221532]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)(C)N,"[-0.383333, 0.240244, -0.480354, 0.221411, -0.386827, 1.140175, -0.664907, -0.664907, -0.121644, -0.079349, -0.086984, -0.056562, -0.086984, -0.079349, 0.015035, -0.113471, 0.386457, -0.412453, -0.412453, -0.767383, 0.129389, 0.129389, 0.129389, 0.200104, 0.200104, 0.131251, 0.125977, 0.121396, 0.125977, 0.131251, 0.121661, 0.121661, 0.121661, 0.121661, 0.121661, 0.121661, 0.31972, 0.31972]"
COc1ccc(C(C#N)(CC#N)CCC#N)cc1OC,"[-0.136324, -0.188239, 0.145713, -0.213524, -0.151817, 0.033642, 0.107783, 0.29892, -0.471702, -0.255134, 0.381754, -0.5311, -0.176092, -0.184617, 0.405725, -0.563098, -0.258916, 0.168257, -0.22784, -0.124576, 0.102183, 0.102183, 0.102183, 0.136067, 0.11312, 0.192974, 0.192974, 0.121745, 0.121745, 0.15103, 0.15103, 0.147403, 0.102183, 0.102183, 0.102183]"
O=c1c2c(n(Cc3ccccc3)c3cc(Cl)ccc13)OCC2,"[-0.685432, 0.399485, -0.236023, 0.337988, -0.11271, -0.069605, 0.076245, -0.148852, -0.088953, -0.107086, -0.088953, -0.148852, 0.191357, -0.256159, 0.186396, -0.130009, -0.184849, -0.053658, -0.129365, -0.249567, 0.078927, -0.148769, 0.118794, 0.118794, 0.112284, 0.107886, 0.108656, 0.107886, 0.112284, 0.141196, 0.143798, 0.116815, 0.089016, 0.089016, 0.101008, 0.101008]"
CC(=O)Oc1ccc(C)cc1C(O)(C(F)(F)F)C(F)(F)F,"[-0.518181, 0.73503, -0.580785, -0.317029, 0.221726, -0.183868, -0.117212, 0.170683, -0.378585, -0.180847, -0.079111, -0.021907, -0.547401, 0.711364, -0.227221, -0.227221, -0.227221, 0.711364, -0.227221, -0.227221, -0.227221, 0.179509, 0.179509, 0.179509, 0.152478, 0.1239, 0.124528, 0.124528, 0.124528, 0.12536, 0.424236]"
O=C(N)c1c(/N=C/C=C(\O)c2oc(C)cc2)cccc1,"[-0.705135, 0.634691, -0.678253, -0.144478, 0.218962, -0.484272, 0.215866, -0.361878, 0.293696, -0.493792, 0.084544, -0.196552, 0.313614, -0.422283, -0.276097, -0.175782, -0.189225, -0.0733, -0.119866, -0.098504, 0.385621, 0.385621, 0.072466, 0.139877, 0.451613, 0.144344, 0.144344, 0.144344, 0.167375, 0.163273, 0.126244, 0.109522, 0.109817, 0.113584]"
C[NH+](Cc1ccccc1)C1(C(=O)N2CC[NH2+]CC2)Cc2ccccc2C1,"[-0.25197, -0.006165, -0.0986, 0.067571, -0.147379, -0.092359, -0.098705, -0.092981, -0.142963, 0.133431, 0.442186, -0.602591, -0.145292, -0.059887, -0.031824, -0.207, -0.032386, -0.048896, -0.264108, 0.057247, -0.142355, -0.1051, -0.106365, -0.13967, 0.057627, -0.263505, 0.141126, 0.14633, 0.155932, 0.315025, 0.132177, 0.129324, 0.13286, 0.110911, 0.11074, 0.111369, 0.122212, 0.109307, 0.093057, 0.132377, 0.127264, 0.384002, 0.385424, 0.128046, 0.12471, 0.110474, 0.101765, 0.132604, 0.150619, 0.12064, 0.106585, 0.107839, 0.117625, 0.13457, 0.147129]"
CCc1[nH]nc(C(=O)N2CC([NH+]3CCCCC3C)C2)c1C,"[-0.321831, -0.12136, 0.116905, -0.119749, -0.312341, -0.03763, 0.49901, -0.638875, -0.167382, -0.087737, 0.073873, -0.071897, -0.037223, -0.146366, -0.119173, -0.189979, 0.165017, -0.40405, -0.087737, -0.004621, -0.343801, 0.107077, 0.107077, 0.107077, 0.093183, 0.093183, 0.359219, 0.105657, 0.105657, 0.128213, 0.325105, 0.117939, 0.117939, 0.092692, 0.092692, 0.076647, 0.076647, 0.098626, 0.098626, 0.092313, 0.132998, 0.132998, 0.132998, 0.105657, 0.105657, 0.117023, 0.117023, 0.117023]"
Cn1c(-c2ccccc2)cnc1CC(C[NH3+])C(=O)[O-],"[-0.220008, -0.006371, 0.043253, 0.044661, -0.138648, -0.092951, -0.107227, -0.092951, -0.138648, -0.114244, -0.525894, 0.290854, -0.219976, -0.129536, 0.042819, -0.430197, 0.694755, -0.789979, -0.799742, 0.123227, 0.123227, 0.123227, 0.112386, 0.109398, 0.1088, 0.109398, 0.112386, 0.128555, 0.109449, 0.109449, 0.106499, 0.086389, 0.086389, 0.380417, 0.380417, 0.380417]"
CC(C)(CC(=O)[O-])c1nnc(C2CCC[NH2+]C2)o1,"[-0.381763, 0.181355, -0.381538, -0.332757, 0.751336, -0.781591, -0.874954, 0.352796, -0.372965, -0.373098, 0.383364, -0.100479, -0.150787, -0.155657, -0.009738, -0.201915, -0.028132, -0.212745, 0.119438, 0.116876, 0.125022, 0.117868, 0.123535, 0.119902, 0.116131, 0.117915, 0.136366, 0.097965, 0.091661, 0.105043, 0.095591, 0.102499, 0.108605, 0.38969, 0.378392, 0.106143, 0.120626]"
C[NH+](C)C1CCC(NC(=O)c2cnoc2-c2ccccc2)C1,"[-0.244823, 0.03548, -0.244823, 0.136403, -0.180999, -0.168039, 0.198471, -0.442103, 0.570032, -0.652983, -0.218173, 0.034185, -0.283229, -0.065355, 0.226983, 0.00374, -0.107997, -0.096686, -0.081015, -0.096686, -0.107997, -0.259747, 0.143008, 0.143008, 0.143008, 0.335534, 0.143008, 0.143008, 0.143008, 0.091171, 0.094253, 0.094253, 0.0861, 0.0861, 0.059609, 0.353465, 0.183936, 0.117279, 0.113033, 0.11218, 0.113033, 0.117279, 0.115045, 0.115045]"
CCCC(C)([NH2+]Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)OC,"[-0.323332, -0.069346, -0.216621, 0.176045, -0.429525, -0.237957, -0.117786, 0.420091, -0.460621, 0.181262, 0.01054, 0.034084, -0.356851, 0.081726, -0.347544, -0.22443, 0.582173, -0.651336, -0.409523, 0.551051, -0.545884, -0.208989, -0.136686, 0.102495, 0.102495, 0.102495, 0.071568, 0.071568, 0.116316, 0.116316, 0.150206, 0.150206, 0.150206, 0.350133, 0.350133, 0.168557, 0.168557, 0.133388, 0.133388, 0.133388, 0.121241, 0.121241, 0.121241, 0.402915, 0.120467, 0.120467, 0.120467]"
CC(C)(O)C(C)(C)NS(=O)(=O)c1cccc(C(F)(F)F)c1,"[-0.429653, 0.374548, -0.437509, -0.624896, 0.303259, -0.418305, -0.41732, -0.585631, 1.21526, -0.656082, -0.621436, -0.103229, -0.056834, -0.069649, -0.061687, -0.123443, 0.763439, -0.256042, -0.250326, -0.256361, -0.07587, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.431315, 0.122194, 0.122194, 0.122194, 0.122194, 0.122194, 0.122194, 0.337375, 0.126871, 0.135906, 0.13909, 0.14181]"
N#CCn1c(-c2cccs2)nc2cc(Cl)cnc12,"[-0.493373, 0.349768, -0.08333, -0.10038, 0.315279, -0.099621, -0.127451, -0.113439, -0.173273, 0.101242, -0.523656, 0.14667, -0.163985, 0.093884, -0.122159, 0.039139, -0.395618, 0.23215, 0.180209, 0.180209, 0.156049, 0.138952, 0.173815, 0.170157, 0.118763]"
FC(F)(F)c1cc(Br)c2c(n1)=NCC=2,"[-0.23686, 0.722582, -0.23686, -0.23686, 0.155328, -0.224914, 0.160236, -0.056212, -0.080026, 0.383183, -0.421465, -0.518477, -0.028873, -0.042266, 0.186084, 0.162848, 0.162848, 0.149704]"
O(c1ccc([C@H]2c3c(cccc3)[C@H]3[N@@H+](C)CCC[C@@H]23)cc1)C,"[-0.257061, 0.257403, -0.234697, -0.118592, 0.045051, -0.077001, 0.042933, -0.017131, -0.132012, -0.104368, -0.091325, -0.134824, 0.057381, 0.015064, -0.237813, -0.032822, -0.141208, -0.167867, -0.03566, -0.120326, -0.220642, -0.125357, 0.128553, 0.100539, 0.084047, 0.127616, 0.109147, 0.109816, 0.115206, 0.106555, 0.338422, 0.146155, 0.125595, 0.12675, 0.107074, 0.110757, 0.08261, 0.099687, 0.094457, 0.07897, 0.079614, 0.114631, 0.130827, 0.100352, 0.100673, 0.112821]"
O=C(OCc1ccccc1)/C(=C/c1[nH]c(Cn2cncc2)cc1)C,"[-0.632568, 0.600917, -0.282341, 0.033361, 0.064034, -0.151437, -0.092077, -0.110723, -0.092077, -0.151437, -0.028034, -0.194472, 0.169942, -0.301433, 0.171052, -0.111207, 0.048127, 0.091067, -0.55501, -0.038455, -0.131993, -0.260994, -0.232003, -0.350344, 0.091408, 0.091408, 0.112859, 0.106783, 0.107592, 0.106783, 0.112859, 0.127507, 0.32768, 0.130949, 0.130949, 0.142026, 0.125576, 0.154825, 0.144061, 0.140051, 0.128263, 0.128263, 0.128263]"
Cc1ccc(C(=O)C(C)Sc2nncn2C)cc1C,"[-0.368838, 0.107331, -0.152864, -0.12955, -0.045331, 0.458792, -0.51586, -0.049434, -0.352041, -0.061393, 0.190375, -0.374051, -0.34909, 0.095202, 0.054033, -0.237938, -0.178506, 0.105824, -0.367436, 0.119699, 0.119699, 0.119699, 0.115681, 0.107684, 0.13799, 0.126231, 0.126231, 0.126231, 0.186049, 0.134134, 0.134134, 0.134134, 0.120746, 0.12081, 0.12081, 0.12081]"
[NH+]1(C(C)(C)C)CC(N2c3c(cccc3)C=Cc3c2cccc3)C1,"[-0.026776, 0.349219, -0.426628, -0.426447, -0.425938, -0.084554, 0.087906, -0.273595, 0.128466, 0.030983, -0.131361, -0.103931, -0.086194, -0.168597, -0.129444, -0.131143, 0.03232, 0.132531, -0.168964, -0.088891, -0.100357, -0.13451, -0.089343, 0.335073, 0.12339, 0.12585, 0.144047, 0.137702, 0.130082, 0.135357, 0.139543, 0.130911, 0.133141, 0.115562, 0.13724, 0.053003, 0.114834, 0.110867, 0.107964, 0.122563, 0.113703, 0.113398, 0.123533, 0.110437, 0.108156, 0.115969, 0.131809, 0.121113]"
Cc1ccc2c(c1)C(=O)N(C)C1(N2)C(=O)N(C)c2ccccc21,"[-0.37125, 0.128282, -0.11383, -0.202601, 0.240124, -0.16734, -0.138392, 0.517165, -0.655692, -0.166231, -0.213393, 0.203198, -0.464607, 0.43757, -0.587226, -0.079548, -0.209067, 0.137042, -0.187857, -0.076064, -0.120821, -0.083762, -0.107322, 0.119458, 0.116384, 0.116439, 0.113801, 0.139628, 0.112238, 0.115041, 0.129024, 0.118211, 0.353071, 0.123936, 0.129163, 0.125351, 0.13068, 0.11492, 0.111419, 0.112854]"
S(=O)(=O)([C@@](C([O-])=O)(CCc1ccc(-c2ccc(O)cc2)cc1)C)C,"[1.192134, -0.705025, -0.678706, -0.091237, 0.68284, -0.793096, -0.771237, -0.15044, -0.179383, 0.104228, -0.147232, -0.143536, 0.05352, 0.022493, -0.112471, -0.252822, 0.330845, -0.579659, -0.233794, -0.116804, -0.143593, -0.154177, -0.372291, -0.548209, 0.107908, 0.083316, 0.09018, 0.085023, 0.114248, 0.105712, 0.109531, 0.139174, 0.46859, 0.12945, 0.107824, 0.106376, 0.112598, 0.125717, 0.146074, 0.123971, 0.206397, 0.222371, 0.203192]"
N#Cc1c(N)n(Cc2ccccc2)c(=O)c2cccnc12,"[-0.604299, 0.367947, -0.288634, 0.423543, -0.619844, -0.162989, -0.073653, 0.073237, -0.144057, -0.096392, -0.10246, -0.096392, -0.144057, 0.509403, -0.590929, -0.165983, -0.011954, -0.166626, 0.146675, -0.436625, 0.260991, 0.38925, 0.38925, 0.122473, 0.122473, 0.108063, 0.10918, 0.108294, 0.10918, 0.108063, 0.126793, 0.130983, 0.099094]"
COC(OC)(OC)C(C#N)NC(=O)c1ccc(C)cc1,"[-0.119987, -0.339271, 0.551019, -0.338866, -0.114546, -0.322315, -0.117328, -0.028735, 0.339327, -0.496628, -0.401389, 0.57197, -0.654549, -0.072083, -0.099265, -0.158113, 0.174238, -0.380709, -0.157302, -0.102655, 0.117526, 0.09888, 0.103427, 0.115562, 0.101449, 0.096275, 0.113874, 0.092494, 0.093787, 0.147891, 0.344597, 0.113424, 0.116146, 0.121272, 0.124851, 0.122911, 0.119519, 0.123304]"
Cc1cn2c(=O)c3ncn(C4OC(CO)C(O)C4O)c3n(C)c2n1,"[-0.386063, 0.263885, -0.197672, -0.12546, 0.497917, -0.625246, -0.094305, -0.45119, 0.14195, -0.118928, 0.227453, -0.338581, 0.123055, 0.06258, -0.622123, 0.123055, -0.616292, 0.114291, -0.597087, 0.221513, -0.065733, -0.214273, 0.393838, -0.601971, 0.132937, 0.132937, 0.132937, 0.157448, 0.159392, 0.089054, 0.073843, 0.061483, 0.061483, 0.443887, 0.073843, 0.434738, 0.084522, 0.440507, 0.135459, 0.135459, 0.135459]"
CCc1c(Cl)c(C(=O)N2CC[NH2+]CC2)nn1C,"[-0.319133, -0.127524, 0.080413, -0.06166, -0.046543, -0.01318, 0.504794, -0.652651, -0.147708, -0.059646, -0.033304, -0.190672, -0.033304, -0.059646, -0.402238, 0.201106, -0.255613, 0.108168, 0.108168, 0.108168, 0.101477, 0.101477, 0.114396, 0.114396, 0.117023, 0.117023, 0.377198, 0.377198, 0.117023, 0.117023, 0.114396, 0.114396, 0.136328, 0.136328, 0.136328]"
CS(=O)(=O)N(C(=O)Cc1ccc(F)cc1F)C1CCC(O)CC1,"[-0.570964, 1.309924, -0.652354, -0.652354, -0.398379, 0.601874, -0.603557, -0.303746, -0.020257, -0.089082, -0.257061, 0.324205, -0.164051, -0.371078, 0.274941, -0.143022, 0.14482, -0.19081, -0.190765, 0.273012, -0.691017, -0.190765, -0.19081, 0.229614, 0.229614, 0.229614, 0.157742, 0.157742, 0.126541, 0.148713, 0.189887, 0.092786, 0.089918, 0.089918, 0.088774, 0.088774, 0.025628, 0.448648, 0.088774, 0.088774, 0.089918, 0.089918]"
N#CC(C(=O)c1csc(C2CC2)n1)c1nnc2n1CCCCC2,"[-0.479516, 0.364028, -0.202876, 0.460153, -0.454824, 0.072018, -0.211156, 0.10891, 0.206859, -0.078161, -0.212696, -0.212696, -0.41747, 0.247009, -0.359903, -0.400744, 0.313773, -0.072382, -0.031799, -0.149378, -0.127543, -0.116242, -0.207881, 0.199217, 0.216192, 0.120813, 0.120911, 0.120911, 0.120911, 0.120911, 0.11202, 0.11202, 0.07759, 0.07759, 0.079279, 0.079279, 0.082761, 0.082761, 0.119677, 0.119677]"
[O-][N+](=O)c1ccc(CC2=NOC(C[NH+](C)C)C2)cc1,"[-0.433586, 0.602085, -0.430896, 0.037872, -0.099321, -0.130529, 0.151028, -0.247995, 0.257623, -0.307294, -0.202581, 0.182648, -0.118798, 0.075226, -0.241068, -0.24262, -0.266134, -0.137382, -0.098825, 0.141921, 0.12886, 0.129727, 0.134428, 0.091883, 0.135968, 0.140872, 0.340827, 0.148157, 0.134515, 0.14011, 0.141587, 0.15131, 0.140588, 0.129666, 0.141047, 0.137762, 0.141319]"
CCOC(=O)c1c(CO)n(C)c2cc(Br)c(OC)cc12,"[-0.36247, 0.118875, -0.265976, 0.617541, -0.661796, -0.291519, 0.135838, 0.071358, -0.598427, 0.02887, -0.228338, 0.084309, -0.208093, 0.007988, -0.13147, 0.209094, -0.232417, -0.119485, -0.268093, 0.040745, 0.117489, 0.117489, 0.117489, 0.06718, 0.06718, 0.085077, 0.085077, 0.437746, 0.124322, 0.124322, 0.124322, 0.147459, 0.106883, 0.106883, 0.106883, 0.117667]"
CCC(C)[NH2+]Cc1cc(C(C)C)nn(CC)c1=O,"[-0.320661, -0.142919, 0.192216, -0.398749, -0.221063, -0.037342, -0.012792, -0.180086, 0.188686, 0.06671, -0.356932, -0.356932, -0.27646, 0.072951, -0.000593, -0.348909, 0.42518, -0.661245, 0.106303, 0.106303, 0.106303, 0.090818, 0.090818, 0.086255, 0.129837, 0.129837, 0.129837, 0.354697, 0.354697, 0.131091, 0.131091, 0.166202, 0.068893, 0.107609, 0.107609, 0.107609, 0.107609, 0.107609, 0.107609, 0.09225, 0.09225, 0.118601, 0.118601, 0.118601]"
COc1ccc(-c2c(C(=O)[O-])oc3cc(O)ccc3c2=O)cc1OC,"[-0.135288, -0.210698, 0.15893, -0.218185, -0.126653, 0.077333, -0.191092, 0.132093, 0.667837, -0.774015, -0.762127, -0.160732, 0.278927, -0.347848, 0.380759, -0.547797, -0.258209, -0.039675, -0.181652, 0.432632, -0.611528, -0.233841, 0.143788, -0.285648, -0.125824, 0.104489, 0.104489, 0.104489, 0.13502, 0.112182, 0.172132, 0.480785, 0.154973, 0.116044, 0.14044, 0.104489, 0.104489, 0.104489]"
COC(=O)CCc1cc2c(C)cc(=O)oc2c2c1OC[NH+](C1CC1)C2,"[-0.129101, -0.275451, 0.670206, -0.612541, -0.296048, -0.130342, 0.011781, -0.146842, -0.100201, 0.253139, -0.385453, -0.381734, 0.642407, -0.664182, -0.241962, 0.227325, -0.13687, 0.181303, -0.220224, 0.106924, -0.014093, 0.065071, -0.256339, -0.256339, -0.065488, 0.112272, 0.112272, 0.112272, 0.144679, 0.144679, 0.093204, 0.093204, 0.127799, 0.143681, 0.143681, 0.143681, 0.17254, 0.140289, 0.140289, 0.353246, 0.128222, 0.139134, 0.139134, 0.139134, 0.139134, 0.146254, 0.146254]"
Cc1nc2c(O)c3c(c(O)c2nc1C)[C@H]1C=C[C@@H]3CC1,"[-0.40331, 0.248945, -0.383431, 0.056631, 0.17718, -0.52344, -0.070083, -0.070083, 0.17718, -0.52344, 0.056631, -0.383431, 0.248945, -0.40331, 0.023626, -0.153106, -0.153106, 0.023626, -0.145527, -0.145527, 0.134631, 0.134631, 0.134631, 0.422658, 0.422658, 0.134631, 0.134631, 0.134631, 0.075515, 0.113669, 0.113669, 0.075515, 0.078392, 0.078392, 0.078392, 0.078392]"
CC1=CC2=C(C)C(C(=O)N3CCC(c4nnn[n-]4)CC3)[NH2+]C2C(C)=C1,"[-0.378018, 0.179702, -0.232386, -0.016183, 0.053593, -0.362901, -0.000555, 0.458969, -0.641095, -0.124995, -0.024958, -0.167067, -0.027798, 0.314863, -0.438121, -0.251526, -0.251526, -0.438121, -0.167067, -0.024958, -0.227652, 0.066605, 0.126219, -0.391006, -0.237564, 0.124001, 0.124001, 0.124001, 0.121033, 0.131115, 0.131115, 0.131115, 0.133004, 0.086433, 0.086433, 0.095835, 0.095835, 0.084205, 0.095835, 0.095835, 0.086433, 0.086433, 0.369524, 0.369524, 0.104788, 0.133338, 0.133338, 0.133338, 0.127026]"
Cn1cc(C(C#N)[NH+]2CC[NH+](C)CC2)c2ccccc12,"[-0.234698, 0.061549, -0.085099, -0.149375, 0.05329, 0.303691, -0.444374, -0.035897, -0.089777, -0.079305, 0.039903, -0.246364, -0.080333, -0.078964, -0.019781, -0.143554, -0.120183, -0.103095, -0.181, 0.093552, 0.120641, 0.140317, 0.118904, 0.172004, 0.183628, 0.328004, 0.152246, 0.162711, 0.153499, 0.154562, 0.341905, 0.1523, 0.144239, 0.144057, 0.15783, 0.155548, 0.157767, 0.136839, 0.127196, 0.105638, 0.106598, 0.123379]"
CN(C)c1ccc2c(c1)C(CC[NH3+])C1(CC1)CN2C,"[-0.225896, -0.176199, -0.225896, 0.145037, -0.199739, -0.201755, 0.106619, -0.001487, -0.244842, -0.028944, -0.187463, 0.049736, -0.438149, 0.101949, -0.265545, -0.265545, -0.072009, -0.158696, -0.227652, 0.100008, 0.100008, 0.100008, 0.100008, 0.100008, 0.100008, 0.116835, 0.112457, 0.118237, 0.070661, 0.098621, 0.098621, 0.093988, 0.093988, 0.393011, 0.393011, 0.393011, 0.11861, 0.11861, 0.11861, 0.11861, 0.071135, 0.071135, 0.10576, 0.10576, 0.10576]"
CC(C)Cn1nccc1C1CCC[NH+]1CC(=O)[O-],"[-0.363291, 0.106019, -0.363291, -0.105632, 0.147509, -0.418235, 0.007243, -0.266403, 0.04998, 0.061301, -0.164928, -0.133811, -0.037142, -0.007543, -0.212441, 0.709569, -0.758037, -0.808721, 0.108526, 0.108526, 0.108526, 0.05022, 0.108526, 0.108526, 0.108526, 0.104926, 0.104926, 0.131333, 0.166168, 0.114003, 0.101941, 0.101941, 0.091732, 0.091732, 0.121355, 0.121355, 0.299344, 0.152865, 0.152865]"
Cn1ncc(-c2ccccc2)c(CCC(=O)[O-])c1=O,"[-0.253651, 0.125452, -0.273426, -0.011883, 0.034227, 0.066165, -0.140329, -0.088082, -0.105742, -0.088082, -0.140329, -0.039619, -0.123766, -0.275728, 0.750931, -0.868859, -0.813414, 0.424884, -0.65469, 0.131496, 0.131496, 0.131496, 0.123439, 0.117274, 0.109576, 0.110483, 0.109576, 0.117274, 0.086373, 0.086373, 0.110542, 0.110542]"
Cn1nc(-c2ccccc2O)c2c1CC(C)(C)CC2=O,"[-0.259727, 0.193994, -0.408178, 0.184548, -0.106497, -0.100458, -0.149052, -0.063495, -0.239217, 0.305887, -0.536268, -0.258839, 0.158783, -0.255452, 0.254213, -0.390137, -0.390137, -0.32635, 0.516231, -0.593652, 0.138996, 0.138996, 0.138996, 0.117918, 0.110292, 0.109488, 0.135636, 0.4003, 0.120291, 0.120291, 0.113689, 0.113689, 0.113689, 0.113689, 0.113689, 0.113689, 0.125231, 0.125231]"
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,"[-0.428692, 0.327748, -0.428692, -0.291392, 0.254438, -0.198649, -0.080543, 0.001738, 0.334126, -0.546091, -0.113238, -0.071806, 0.043653, -0.189753, -0.023485, -0.119837, -0.264492, 0.55641, -0.685756, 0.131329, -0.599095, 0.129184, 0.129184, 0.129184, 0.129184, 0.129184, 0.129184, 0.151777, 0.135652, 0.140165, 0.099199, 0.076211, 0.076211, 0.090556, 0.090556, 0.127226, 0.127226, 0.069975, 0.432221]"
COc1cc2nc(-c3cccs3)n(N)c(=O)c2cc1OC,"[-0.131279, -0.190924, 0.199385, -0.307055, 0.261585, -0.510583, 0.329944, -0.093014, -0.116654, -0.121209, -0.185655, 0.079697, -0.005111, -0.476589, 0.485245, -0.648963, -0.150508, -0.17542, 0.141873, -0.273511, -0.129872, 0.10806, 0.10806, 0.10806, 0.147268, 0.128063, 0.128668, 0.157321, 0.334567, 0.334567, 0.139806, 0.10806, 0.10806, 0.10806]"
O=C(c1ccccn1)C1CCCN(C(=O)c2c(O)cccc2O)C1,"[-0.504725, 0.441825, 0.126025, -0.158257, -0.020991, -0.135974, 0.115512, -0.42197, -0.118866, -0.140159, -0.140053, -0.028799, -0.119228, 0.510801, -0.671371, -0.323184, 0.347687, -0.524004, -0.29198, -0.019397, -0.29198, 0.347687, -0.524004, -0.038475, 0.148536, 0.129014, 0.133983, 0.099098, 0.125524, 0.084282, 0.084282, 0.09216, 0.09216, 0.08161, 0.08161, 0.436802, 0.1376, 0.110493, 0.1376, 0.436802, 0.086166, 0.086166]"
Cc1ccoc1-c1nnc(C[NH2+]C(C)C(C)n2cccn2)o1,"[-0.358143, 0.128768, -0.270278, 0.07639, -0.146489, 0.00815, 0.333848, -0.351676, -0.342281, 0.376983, -0.113439, -0.216301, 0.14706, -0.406287, 0.081285, -0.399378, 0.150348, -0.070045, -0.239867, 0.007125, -0.435428, -0.2037, 0.130302, 0.130302, 0.130302, 0.169278, 0.14432, 0.181756, 0.181756, 0.357611, 0.357611, 0.103814, 0.137928, 0.137928, 0.137928, 0.103858, 0.136234, 0.136234, 0.136234, 0.151226, 0.148535, 0.130196]"
Cc1c(C(C)C)c2ccccc2n1CC(=O)NCc1ccco1,"[-0.384695, 0.13937, -0.149938, 0.128552, -0.358258, -0.362077, -0.036578, -0.140119, -0.145307, -0.118247, -0.19956, 0.099311, -0.080771, -0.171308, 0.574638, -0.690071, -0.413636, -0.052516, 0.189712, -0.245056, -0.205037, 0.01751, -0.181628, 0.132667, 0.132667, 0.132667, 0.046499, 0.10273, 0.10273, 0.10273, 0.10273, 0.10273, 0.10273, 0.104317, 0.102927, 0.103567, 0.124942, 0.142652, 0.142652, 0.356419, 0.106551, 0.106551, 0.15893, 0.147709, 0.127614]"
O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1nccs1,"[-0.592891, 0.646623, -0.25862, -0.313939, 1.156163, -0.658302, -0.658118, -0.155469, -0.035623, -0.056237, -0.102535, 0.152553, -0.233974, 0.115313, -0.247114, 0.132398, -0.439607, 0.347676, -0.483418, 0.044615, -0.237654, 0.035985, 0.155217, 0.152783, 0.180342, 0.182076, 0.171624, 0.145872, 0.160766, 0.388923, 0.124828, 0.179744]"
FC(F)(F)Oc1ccc([C@@]23[C@@](COC)(C[NH2+]CC2)C3)cc1,"[-0.261145, 0.972461, -0.258173, -0.258886, -0.39899, 0.284719, -0.192607, -0.117637, 0.035098, 0.0596, 0.037531, 0.021881, -0.293388, -0.13028, -0.034314, -0.174527, 0.005465, -0.193265, -0.331133, -0.104899, -0.231025, 0.144386, 0.121613, 0.059379, 0.067997, 0.104353, 0.088663, 0.088682, 0.100525, 0.109815, 0.369955, 0.353295, 0.10634, 0.101762, 0.108121, 0.091075, 0.142985, 0.140678, 0.124058, 0.139833]"
CCc1ccc(C(=O)N(C)S(=O)(=O)c2ccc(OC)cc2)o1,"[-0.314833, -0.151986, 0.279347, -0.269116, -0.160777, 0.04939, 0.485931, -0.616074, -0.255858, -0.214576, 1.167243, -0.621158, -0.593479, -0.168116, -0.031523, -0.212852, 0.30326, -0.217664, -0.138637, -0.232434, -0.036978, -0.202843, 0.106998, 0.106998, 0.106998, 0.10379, 0.10379, 0.170293, 0.169362, 0.127393, 0.127393, 0.127393, 0.131264, 0.150436, 0.113308, 0.113308, 0.113308, 0.150436, 0.131264]"
CC1(C)N=C(N)N=C(N)N1c1c(Cl)cccc1Cl,"[-0.429055, 0.481097, -0.429055, -0.759394, 0.628924, -0.744862, -0.756015, 0.601811, -0.67027, -0.308126, 0.062952, 0.094536, -0.08257, -0.163923, -0.041281, -0.163923, 0.094536, -0.08257, 0.12515, 0.12515, 0.12515, 0.12515, 0.12515, 0.12515, 0.366299, 0.366299, 0.384649, 0.384649, 0.144131, 0.12613, 0.144131]"
O=c1[nH]nc(-c2ccc(-n3cncc3)cc2)cc1C,"[-0.697628, 0.484749, -0.172191, -0.255919, 0.1654, 0.011992, -0.106113, -0.177894, 0.16819, 0.015021, 0.110088, -0.522529, -0.028295, -0.125641, -0.177894, -0.106113, -0.174051, 0.064275, -0.360094, 0.368029, 0.117829, 0.146828, 0.145553, 0.12992, 0.159844, 0.146828, 0.117829, 0.156063, 0.131975, 0.131975, 0.131975]"
Fc1c(C[N@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3nc[nH]c3)CC2)cccc1,"[-0.156767, 0.252309, -0.064773, -0.079354, -0.000407, -0.107679, 0.149531, -0.610463, 0.254664, -0.594604, -0.075702, -0.385394, 0.547771, -0.673022, -0.001416, -0.543062, 0.166041, -0.224648, -0.062075, -0.254886, -0.030787, -0.117216, -0.117158, -0.059819, -0.23117, 0.127195, 0.151202, 0.32801, 0.136652, 0.123144, 0.083304, 0.424856, 0.415388, 0.090373, 0.110988, 0.336104, 0.134858, 0.39339, 0.162506, 0.109153, 0.143348, 0.122271, 0.103749, 0.13979, 0.114119, 0.118486, 0.1512]"
CC[NH2+]C1c2ccccc2CCCC1OC1CCC1,"[-0.35996, 0.055691, -0.229325, 0.05047, -0.009374, -0.150181, -0.104055, -0.097432, -0.155048, 0.075347, -0.170636, -0.105534, -0.202738, 0.15158, -0.350085, 0.21356, -0.20936, -0.122641, -0.20936, 0.122014, 0.122014, 0.122014, 0.09605, 0.09605, 0.354627, 0.354627, 0.101709, 0.125442, 0.108882, 0.107088, 0.111998, 0.088218, 0.088218, 0.072939, 0.072939, 0.090665, 0.090665, 0.06646, 0.042576, 0.086982, 0.086982, 0.072978, 0.072978, 0.086982, 0.086982]"
Brc1ccc(C(=O)CSCC)cc1,"[-0.128737, 0.13329, -0.142752, -0.066226, -0.057744, 0.501954, -0.537325, -0.29223, -0.198793, -0.076339, -0.316397, -0.066226, -0.142752, 0.140072, 0.126235, 0.162411, 0.162411, 0.098195, 0.098195, 0.112151, 0.112151, 0.112151, 0.126235, 0.140072]"
[O-][N+](=O)[C@H]1[C@H](c2ncccc2)CC(=O)C[C@@H]1c1ccc(C)cc1,"[-0.409795, 0.594931, -0.399405, -0.042957, -0.055725, 0.227863, -0.44164, 0.11025, -0.152049, -0.019379, -0.186669, -0.299486, 0.559398, -0.580769, -0.310408, -0.022655, 0.054319, -0.140922, -0.154811, 0.156572, -0.376092, -0.154811, -0.140922, 0.104383, 0.093004, 0.092352, 0.129524, 0.118711, 0.149861, 0.151265, 0.151265, 0.147366, 0.147366, 0.103201, 0.108498, 0.111593, 0.118893, 0.118893, 0.118893, 0.111593, 0.108498]"
Cn1nc(S(=O)(=O)CCc2ccccc2)nc1N,"[-0.243979, 0.122743, -0.369406, 0.124797, 1.133652, -0.646494, -0.646494, -0.317847, -0.140036, 0.106608, -0.153937, -0.096239, -0.110297, -0.096239, -0.153937, -0.591333, 0.495404, -0.698929, 0.138197, 0.138197, 0.138197, 0.16786, 0.16786, 0.099549, 0.099549, 0.115437, 0.10626, 0.10759, 0.10626, 0.115437, 0.390784, 0.390784]"
[O-][N+](=O)c1c(NCCC[NH+](C)C)c2c(nc1)cccc2,"[-0.504954, 0.612285, -0.471223, -0.135474, 0.249116, -0.261804, 0.018591, -0.186955, -0.045288, 0.082009, -0.248417, -0.249893, -0.06683, 0.222624, -0.471565, 0.110262, -0.17187, -0.054576, -0.103155, -0.096147, 0.328995, 0.096661, 0.098071, 0.101979, 0.115045, 0.123398, 0.11082, 0.333907, 0.141074, 0.148615, 0.139703, 0.148105, 0.138907, 0.148654, 0.112762, 0.128854, 0.121304, 0.122468, 0.113943]"
CCOC(=O)C1(C)Sc2ccccc2NC1=O,"[-0.366323, 0.122348, -0.243819, 0.597662, -0.606594, -0.07044, -0.37349, -0.065275, -0.033615, -0.121283, -0.110326, -0.08488, -0.187842, 0.186796, -0.401404, 0.5641, -0.631596, 0.121276, 0.121276, 0.121276, 0.079232, 0.079232, 0.136729, 0.136729, 0.136729, 0.126878, 0.116123, 0.110801, 0.144945, 0.394757]"
O=C([O-])c1nonc1NCn1nnc2ccccc12,"[-0.79489, 0.694247, -0.729749, -0.031023, -0.219663, 0.065468, -0.309101, 0.294556, -0.408667, 0.084119, 0.071403, -0.151794, -0.343441, 0.126705, -0.142069, -0.100848, -0.075726, -0.169538, 0.072648, 0.323938, 0.12617, 0.12617, 0.133385, 0.114627, 0.119256, 0.12382]"
C[NH+](CNC(=O)c1ccc(Cl)cc1)Cc1ccccc1,"[-0.235188, 0.004744, 0.098632, -0.412642, 0.557664, -0.649915, -0.064919, -0.085242, -0.152879, 0.163649, -0.13813, -0.152879, -0.085242, -0.09741, 0.06028, -0.144689, -0.092829, -0.09812, -0.092829, -0.144689, 0.13922, 0.13922, 0.13922, 0.323586, 0.134474, 0.134474, 0.359102, 0.133537, 0.141485, 0.141485, 0.133537, 0.133145, 0.133145, 0.121881, 0.111086, 0.111074, 0.111086, 0.121881]"
[NH3+]C1CCCc2n[nH]c(-c3cncc(Br)c3)c21,"[-0.475523, 0.185728, -0.190695, -0.11638, -0.180746, 0.184664, -0.425209, -0.112338, 0.102526, 0.023787, 0.05788, -0.367057, 0.055417, 0.072985, -0.103666, -0.121962, -0.194889, 0.392043, 0.392043, 0.392043, 0.093332, 0.103364, 0.103364, 0.084448, 0.084448, 0.100066, 0.100066, 0.363787, 0.117405, 0.11798, 0.16109]"
Cc1cc(C)c(S(=O)(=O)C(C)(C)C)c(CC(=O)[O-])c1,"[-0.380375, 0.210566, -0.228805, 0.188251, -0.383309, -0.248359, 1.060736, -0.652648, -0.652648, 0.142445, -0.388438, -0.388438, -0.388438, 0.168285, -0.362939, 0.753453, -0.82856, -0.850444, -0.224422, 0.128171, 0.128171, 0.128171, 0.131039, 0.124194, 0.124194, 0.124194, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130702, 0.130702, 0.126382]"
COc1cccc(NC(=O)C2C(=O)OC(C)(C)OC2=O)c1,"[-0.128587, -0.248368, 0.279694, -0.259927, -0.048342, -0.240913, 0.271695, -0.395042, 0.599941, -0.598411, -0.447039, 0.677821, -0.569576, -0.345456, 0.573281, -0.479556, -0.479556, -0.345456, 0.677821, -0.569576, -0.328826, 0.106211, 0.106211, 0.106211, 0.128697, 0.115213, 0.122587, 0.366569, 0.247487, 0.15782, 0.15782, 0.15782, 0.15782, 0.15782, 0.15782, 0.158275]"
C#CCn1nc(CC)n2c(cc3oc(C)cc23)c1=O,"[-0.375772, -0.016984, -0.019533, 0.0292, -0.384735, 0.323159, -0.164594, -0.315107, -0.063936, -0.010245, -0.265278, 0.154095, -0.198902, 0.317776, -0.421165, -0.355485, 0.075605, 0.425005, -0.647498, 0.282808, 0.12913, 0.137632, 0.113513, 0.113106, 0.112265, 0.106054, 0.117706, 0.180301, 0.143668, 0.144008, 0.151632, 0.182568]"
c1ccc(OCc2ccon2)c(OCc2ccon2)c1,"[-0.105497, -0.105497, -0.228999, 0.152466, -0.235159, 0.016153, 0.217141, -0.280087, 0.074169, -0.038715, -0.359704, 0.152466, -0.235159, 0.016153, 0.217141, -0.280087, 0.074169, -0.038715, -0.359704, -0.228999, 0.110539, 0.110539, 0.133825, 0.105676, 0.105676, 0.168915, 0.163601, 0.105676, 0.105676, 0.168915, 0.163601, 0.133825]"
O=C1N(c2[nH]nc(-c3ccc(OC)cc3)c2)N(O)c2c(cccc2)N1,"[-0.624652, 0.632368, -0.191795, 0.259188, -0.157358, -0.414159, 0.168965, 0.009012, -0.096416, -0.229407, 0.261713, -0.247765, -0.132882, -0.229407, -0.096416, -0.380199, 0.101272, -0.527834, 0.00902, 0.182595, -0.187733, -0.080156, -0.112991, -0.140911, -0.431772, 0.349512, 0.108776, 0.131255, 0.107253, 0.107253, 0.107253, 0.131255, 0.108776, 0.164866, 0.425467, 0.145489, 0.116223, 0.11583, 0.132, 0.40651]"
Cc1cc(F)cc2c1NC(=O)C21NC(=O)c2ccccc2N1,"[-0.366463, 0.112744, -0.295487, 0.288571, -0.168805, -0.243662, -0.073636, 0.108537, -0.381279, 0.527669, -0.616853, 0.258584, -0.461677, 0.589046, -0.694453, -0.18531, -0.067061, -0.144759, -0.047714, -0.214809, 0.25644, -0.456521, 0.126818, 0.126818, 0.126818, 0.152763, 0.149848, 0.381891, 0.377792, 0.111675, 0.110114, 0.114151, 0.141974, 0.356234]"
C=CCNc1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1,"[-0.344378, -0.066298, 0.043094, -0.31866, 0.330117, -0.395547, -0.257739, 0.075342, -0.065812, -0.296403, 0.618969, -0.638072, -0.451558, 0.283891, -0.414708, 0.311564, -0.523597, -0.091969, -0.221079, -0.221079, 0.002611, 0.14142, 0.14142, 0.114978, 0.08586, 0.08586, 0.367239, 0.15931, 0.15931, 0.36441, 0.141874, 0.141874, 0.141874, 0.111323, 0.12114, 0.12114, 0.12114, 0.12114]"
s1c([C@@H]2[C@@H](C(=O)OC)[C@H]3O[C@@H](C2)CC3)ccc1,"[0.035968, 0.005566, 0.015644, -0.222812, 0.614324, -0.604663, -0.253315, -0.127488, 0.202199, -0.389012, 0.221416, -0.227296, -0.192996, -0.195422, -0.186391, -0.11948, -0.204206, 0.068572, 0.109175, 0.113553, 0.113553, 0.113553, 0.067812, 0.058968, 0.092824, 0.092824, 0.091192, 0.091192, 0.095521, 0.095521, 0.138065, 0.126735, 0.158903]"
Cc1nc2n(n1)C(c1cc(F)cc(F)c1)C1C(=O)CC(C)CC1=N2,"[-0.416826, 0.43054, -0.623709, 0.42747, 0.050458, -0.434159, 0.06907, 0.101297, -0.304777, 0.342674, -0.159933, -0.37191, 0.342674, -0.159933, -0.304777, -0.2321, 0.535474, -0.507127, -0.317951, 0.102576, -0.362326, -0.269165, 0.378382, -0.502411, 0.146975, 0.146975, 0.146975, 0.104483, 0.161571, 0.191824, 0.161571, 0.186542, 0.14104, 0.14104, 0.063994, 0.111157, 0.111157, 0.111157, 0.130016, 0.130016]"
Cc1cc(C)n(-c2ncnc3c2nnc2c(C)cccc32)n1,"[-0.38917, 0.307026, -0.359956, 0.240725, -0.399002, 0.014714, 0.33262, -0.456524, 0.305469, -0.412946, 0.222708, -0.003583, -0.159007, -0.175344, 0.093174, 0.126136, -0.378744, -0.128247, -0.055129, -0.111287, -0.003939, -0.472453, 0.136314, 0.136314, 0.136314, 0.175339, 0.139921, 0.139921, 0.139921, 0.117714, 0.126362, 0.126362, 0.126362, 0.124344, 0.126606, 0.110968]"
Cc1cc(=O)n2c(nc3cc(Cl)ccc23)s1,"[-0.387761, 0.204609, -0.351377, 0.577943, -0.570392, -0.162227, 0.280107, -0.518003, 0.192677, -0.231414, 0.159388, -0.141815, -0.165856, -0.133731, 0.105922, 0.061898, 0.154057, 0.154057, 0.154057, 0.180617, 0.161906, 0.140474, 0.134864]"
O=C(NCCCC(=O)N1CCCC1)c1csc2ncccc2c1=O,"[-0.70046, 0.563446, -0.382734, 0.040339, -0.130668, -0.259601, 0.535077, -0.704808, -0.146065, -0.013061, -0.133376, -0.132083, -0.021849, -0.183936, -0.059972, 0.122036, 0.181819, -0.400536, 0.142331, -0.135192, -0.018831, -0.095309, 0.42439, -0.533179, 0.31109, 0.078465, 0.070011, 0.08188, 0.087054, 0.121051, 0.114966, 0.066815, 0.071204, 0.07893, 0.085271, 0.078704, 0.084768, 0.073959, 0.070025, 0.176842, 0.117378, 0.143575, 0.130232]"
NC(=[NH2+])Cc1ccc(CCc2ccc(CC(N)=[NH2+])cc2)cc1,"[-0.639282, 0.598971, -0.644669, -0.313751, 0.098374, -0.153154, -0.149488, 0.105693, -0.166644, -0.166644, 0.105693, -0.149488, -0.153154, 0.098374, -0.313751, 0.598971, -0.639282, -0.644669, -0.153154, -0.149488, -0.149488, -0.153154, 0.408878, 0.408878, 0.408339, 0.408339, 0.14905, 0.14905, 0.116623, 0.114052, 0.086353, 0.086353, 0.086353, 0.086353, 0.114052, 0.116623, 0.14905, 0.14905, 0.408878, 0.408878, 0.408339, 0.408339, 0.116623, 0.114052, 0.114052, 0.116623]"
COC(=O)Cc1ccccc1-c1nn2c(CC(=O)OC)nnc2s1,"[-0.130261, -0.262902, 0.67311, -0.60886, -0.353186, 0.113448, -0.145214, -0.066053, -0.094908, -0.113284, -0.039196, 0.165598, -0.236352, 0.061488, 0.302794, -0.385892, 0.673104, -0.603156, -0.256302, -0.125369, -0.357756, -0.362242, 0.191759, 0.085031, 0.113836, 0.113836, 0.113836, 0.155865, 0.155865, 0.123677, 0.115378, 0.12042, 0.130435, 0.194972, 0.194972, 0.113836, 0.113836, 0.113836]"
O=C(OC(C)(C)C)N[C@H](C(=O)N(CC#N)C)Cc1ccccc1,"[-0.706252, 0.764688, -0.356016, 0.458517, -0.433184, -0.433184, -0.433184, -0.500641, 0.063762, 0.473839, -0.620098, -0.082989, -0.092879, 0.350617, -0.508295, -0.24105, -0.226212, 0.099135, -0.150586, -0.090308, -0.109284, -0.090308, -0.150586, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.355632, 0.075196, 0.166888, 0.166888, 0.11994, 0.11994, 0.11994, 0.106776, 0.106776, 0.106236, 0.106652, 0.10812, 0.106652, 0.106236]"
NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,"[-0.710002, 0.623726, -0.73482, -0.330767, -0.002481, 0.034761, 0.060739, -0.108332, -0.156261, 0.15746, -0.149057, -0.156261, -0.108332, -0.281326, 0.335905, -0.620254, 0.376076, 0.376076, 0.122174, 0.138788, 0.138788, 0.122174, 0.160567, 0.355328, 0.355328]"
O=C1O[C@@]23[N@H+](Cc4ccccc4)CCC[C@@]2(C)[C@@](C)(C1)CCC3,"[-0.628784, 0.692614, -0.339308, 0.339161, -0.076351, -0.098383, 0.065024, -0.14224, -0.09137, -0.0979, -0.090225, -0.15045, -0.04873, -0.12661, -0.182734, 0.033295, -0.387613, 0.169938, -0.387051, -0.381429, -0.200461, -0.104172, -0.260458, 0.316938, 0.138785, 0.138017, 0.120761, 0.109067, 0.110516, 0.111256, 0.130575, 0.105279, 0.124069, 0.093182, 0.098615, 0.094468, 0.099051, 0.129738, 0.138563, 0.123053, 0.118628, 0.124408, 0.115919, 0.159604, 0.171251, 0.094281, 0.089574, 0.09814, 0.079802, 0.129011, 0.131686]"
Cc1cc(C(N)=[NH2+])nc2c(Cl)ccc(Cl)c12,"[-0.389326, 0.21236, -0.228082, 0.142263, 0.508329, -0.594875, -0.624635, -0.354817, 0.165152, 0.081516, -0.113683, -0.118365, -0.131096, 0.114346, -0.098488, -0.061751, 0.130316, 0.134364, 0.133834, 0.165688, 0.417822, 0.371196, 0.406148, 0.42914, 0.153238, 0.149404]"
Clc1ccc(C(=O)N2CCN(/C(=N\[H])N[N+]([O-])=O)CC2)cc1,"[-0.145822, 0.15702, -0.151541, -0.098267, -0.049083, 0.504002, -0.682594, -0.140995, -0.045607, -0.04652, -0.171768, 0.542556, -0.853405, 0.363579, -0.387189, 0.750383, -0.465961, -0.470259, -0.04652, -0.045607, -0.098267, -0.151541, 0.14171, 0.135273, 0.097353, 0.097353, 0.099817, 0.099817, 0.390759, 0.099817, 0.099817, 0.097353, 0.097353, 0.135273, 0.14171]"
O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cccs1,"[-0.623957, 1.235783, -0.584944, -0.540717, 0.435255, -0.482822, 0.284101, -0.491581, 0.20282, 0.013382, 0.000861, 0.020059, -0.167428, -0.155306, -0.103419, -0.144861, -0.256125, -0.052274, -0.109939, -0.13274, 0.17019, 0.359608, 0.095438, 0.091457, 0.091457, 0.079371, 0.079371, 0.094248, 0.094248, 0.155031, 0.151151, 0.192278]"
COC(=O)c1cc(=O)nc(C=Cc2ccccc2)s1,"[-0.132421, -0.232087, 0.601903, -0.555137, -0.03936, -0.211299, 0.625565, -0.609956, -0.491972, 0.296547, -0.19555, -0.034615, 0.082273, -0.133242, -0.093889, -0.085655, -0.093889, -0.133242, 0.037778, 0.122152, 0.122152, 0.122152, 0.181556, 0.145815, 0.131969, 0.120065, 0.111625, 0.109072, 0.111625, 0.120065]"
N#Cc1c(=O)c2c(=O)oc3ccccc3c2n2nc3n(c12)CCCCC3,"[-0.517289, 0.346932, -0.245855, 0.456869, -0.622199, -0.300034, 0.63596, -0.61044, -0.263182, 0.274992, -0.205537, -0.028413, -0.114745, -0.083547, -0.092246, 0.218219, 0.093964, -0.321289, 0.334483, -0.105842, 0.255128, -0.003477, -0.149695, -0.137135, -0.11601, -0.215819, 0.151466, 0.120279, 0.124836, 0.110775, 0.105676, 0.105676, 0.096135, 0.096135, 0.079308, 0.079308, 0.086913, 0.086913, 0.136395, 0.136395]"
CC(Sc1nncn1C)c1c(F)cccc1F,"[-0.365072, 0.099738, -0.101132, 0.209393, -0.368829, -0.386284, 0.088462, 0.04182, -0.23671, -0.187516, 0.281012, -0.144193, -0.258151, -0.019627, -0.258151, 0.281012, -0.144193, 0.122022, 0.122022, 0.122022, 0.089644, 0.172365, 0.136532, 0.136532, 0.136532, 0.154155, 0.122442, 0.154155]"
COc1c(C)cc(C(C)=CCC[NH+]2CC[NH2+]CC2)c(C)c1C,"[-0.124357, -0.283282, 0.109222, 0.055363, -0.355269, -0.217268, -0.01388, 0.11683, -0.367297, -0.178325, -0.146984, -0.04312, -0.007236, -0.087781, -0.04074, -0.192319, -0.04074, -0.087781, 0.054062, -0.359141, 0.003381, -0.353666, 0.09886, 0.09886, 0.09886, 0.117144, 0.117144, 0.117144, 0.113483, 0.120443, 0.120443, 0.120443, 0.10002, 0.098145, 0.098145, 0.115445, 0.115445, 0.328839, 0.147721, 0.147721, 0.136396, 0.136396, 0.375839, 0.375839, 0.136396, 0.136396, 0.147721, 0.147721, 0.113601, 0.113601, 0.113601, 0.117506, 0.117506, 0.117506]"
Cc1ccc(NC(=O)c2c(O)n(CC(C)C)c3ccccc3c2=O)cc1,"[-0.373758, 0.140494, -0.152912, -0.201176, 0.237272, -0.421313, 0.615812, -0.641994, -0.41143, 0.448977, -0.472586, -0.134329, -0.09465, 0.106385, -0.362981, -0.362706, 0.17884, -0.185439, -0.059086, -0.114316, -0.080617, -0.120688, 0.433791, -0.665275, -0.196049, -0.152685, 0.116482, 0.116611, 0.116455, 0.111679, 0.129932, 0.345814, 0.445836, 0.114284, 0.128864, 0.049937, 0.107464, 0.110259, 0.110273, 0.110052, 0.111625, 0.100521, 0.137145, 0.119169, 0.116301, 0.110544, 0.118331, 0.114844]"
CCN(C(CC)(CC)C[NH3+])S(=O)(=O)C1CCOCC1,"[-0.356242, 0.03026, -0.369326, 0.216475, -0.164252, -0.320929, -0.164252, -0.320929, -0.043565, -0.42763, 1.135749, -0.617339, -0.617339, -0.132588, -0.18616, 0.085978, -0.348766, 0.085978, -0.18616, 0.114008, 0.114008, 0.114008, 0.08193, 0.08193, 0.092649, 0.092649, 0.109407, 0.109407, 0.109407, 0.092649, 0.092649, 0.109407, 0.109407, 0.109407, 0.109261, 0.109261, 0.381375, 0.381375, 0.381375, 0.137049, 0.100242, 0.100242, 0.066861, 0.066861, 0.066861, 0.066861, 0.100242, 0.100242]"
CCC(C)c1csc(N(C)C(=O)c2n[nH]c(=O)[nH]2)n1,"[-0.326919, -0.100371, 0.026221, -0.356656, 0.217748, -0.297266, 0.063402, 0.271566, -0.095717, -0.207143, 0.456818, -0.533427, 0.19102, -0.299733, -0.248895, 0.673218, -0.72493, -0.420131, -0.495314, 0.100496, 0.100496, 0.100496, 0.069564, 0.069564, 0.064076, 0.108268, 0.108268, 0.108268, 0.177727, 0.12532, 0.12532, 0.12532, 0.394088, 0.429235]"
CC(Cn1ccnc1)N1C(=O)CCC(C(=O)[O-])C1c1ccccc1F,"[-0.38725, 0.163248, -0.099715, 0.032982, -0.130262, -0.038494, -0.554026, 0.099588, -0.223196, 0.548086, -0.674494, -0.270208, -0.12167, -0.157781, 0.693806, -0.827173, -0.80568, 0.092874, -0.08309, -0.100997, -0.119726, -0.06677, -0.232477, 0.263142, -0.152949, 0.117939, 0.117939, 0.117939, 0.068712, 0.108992, 0.108992, 0.160244, 0.12646, 0.141349, 0.126416, 0.126416, 0.082564, 0.082564, 0.106674, 0.072795, 0.114633, 0.111713, 0.115314, 0.144578]"
CCC(C)NC(=O)c1c(N)n(N)c2nc3ccccc3nc12,"[-0.321989, -0.129419, 0.219176, -0.39124, -0.436344, 0.579894, -0.69587, -0.381873, 0.395541, -0.577528, -0.015659, -0.580601, 0.244446, -0.448923, 0.161465, -0.170217, -0.098136, -0.090825, -0.176695, 0.158114, -0.405463, 0.177524, 0.101114, 0.101114, 0.101114, 0.075898, 0.075898, 0.045038, 0.114253, 0.114253, 0.114253, 0.271784, 0.371223, 0.371223, 0.332433, 0.332433, 0.118883, 0.111311, 0.111311, 0.121086]"
CC(=O)c1c(S(=O)(=O)c2ccccc2)c(=O)oc2ccccc12,"[-0.500341, 0.549274, -0.513926, 0.067412, -0.314199, 1.097265, -0.587723, -0.622721, -0.124338, -0.060124, -0.090459, -0.049265, -0.087497, -0.077128, 0.61711, -0.572526, -0.235658, 0.2752, -0.207075, -0.017758, -0.107991, -0.085517, -0.054286, 0.175186, 0.175186, 0.175186, 0.125809, 0.128714, 0.120151, 0.128714, 0.125809, 0.161413, 0.125385, 0.129526, 0.131192]"
s1c(C2n3nnnc3NC(C)=C2C(=O)N)c(C)cc1,"[0.041588, -0.122213, 0.1155, 0.007677, -0.162288, -0.125689, -0.441018, 0.418563, -0.379043, 0.28973, -0.405185, -0.29094, 0.650365, -0.695706, -0.687889, 0.119933, -0.360284, -0.183364, -0.176236, 0.121374, 0.391913, 0.1473, 0.147952, 0.136098, 0.387472, 0.387507, 0.116462, 0.120943, 0.128958, 0.13663, 0.16389]"
N=C(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.703823, 0.493037, -0.030115, -0.087906, -0.263567, 0.116831, -0.129406, -0.096089, -0.060525, -0.162667, 0.089855, -0.030115, -0.087906, -0.263567, 0.116831, -0.129406, -0.096089, -0.060525, -0.162667, 0.089855, 0.398738, 0.14299, 0.122355, 0.125607, 0.138663, 0.14299, 0.122355, 0.125607, 0.138663]"
C[NH2+]Cc1nnn(Cc2ccc3c(c2)OCCO3)n1,"[-0.204677, -0.121207, -0.087658, 0.289856, -0.323666, -0.139782, 0.285938, -0.115701, 0.067851, -0.155624, -0.188111, 0.147768, 0.149271, -0.2435, -0.267819, 0.018028, 0.015559, -0.266863, -0.369094, 0.138384, 0.138384, 0.138384, 0.359963, 0.359963, 0.157039, 0.157039, 0.139288, 0.139288, 0.109814, 0.142712, 0.144601, 0.096144, 0.096144, 0.096144, 0.096144]"
Nc1c(C(=O)[O-])nsc1C(=O)Nc1ccc(F)cc1,"[-0.588159, 0.274969, 0.039103, 0.679004, -0.749035, -0.801485, -0.389894, 0.170858, -0.31433, 0.568717, -0.60819, -0.411258, 0.233218, -0.168425, -0.220342, 0.276551, -0.174298, -0.220342, -0.168425, 0.34589, 0.34589, 0.320099, 0.131264, 0.148677, 0.148677, 0.131264]"
COc1nc(Cl)c(Br)c(OC)n1,"[-0.121865, -0.233861, 0.605304, -0.533722, 0.324774, -0.073342, -0.185815, -0.045415, 0.464574, -0.198886, -0.129883, -0.576389, 0.11581, 0.11581, 0.11581, 0.119031, 0.119031, 0.119031]"
P([O-])([O-])(=O)C[NH+](C(C([O-])=O)(C)C)CP([O-])([O-])=O,"[1.315163, -0.989874, -0.989874, -1.016067, -0.320402, 0.039202, 0.175282, 0.669849, -0.760756, -0.765753, -0.386581, -0.386581, -0.320402, 1.315163, -0.989874, -0.989874, -1.016067, 0.112824, 0.112824, 0.265317, 0.116805, 0.116805, 0.116805, 0.116805, 0.116805, 0.116805, 0.112824, 0.112824]"
O=S(CC1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cn1,"[-0.69921, 0.568731, -0.265622, 0.015837, -0.236211, -0.236211, 0.134023, -0.121492, -0.002812, -0.158493, 1.114591, -0.614583, -0.614583, -0.304758, -0.018281, -0.139386, -0.126292, -0.139386, -0.018281, 0.128839, -0.345325, 0.14002, 0.14002, 0.086356, 0.118718, 0.118718, 0.118718, 0.118718, 0.151204, 0.160004, 0.07599, 0.07599, 0.086802, 0.086802, 0.075776, 0.075776, 0.086802, 0.086802, 0.07599, 0.07599, 0.123708]"
COCCN(CCOC)c1c(Cl)cn[nH]c1=O,"[-0.131719, -0.309371, 0.039602, -0.068138, -0.175678, -0.068591, 0.047653, -0.312622, -0.131008, -0.015625, 0.092596, -0.052979, -0.031738, -0.180106, -0.184003, 0.482449, -0.646327, 0.090229, 0.089728, 0.104354, 0.056444, 0.058258, 0.094183, 0.068509, 0.091109, 0.071983, 0.063448, 0.057046, 0.10322, 0.088425, 0.087608, 0.144246, 0.376819]"
Nc1cccc(-c2c3c(=O)[nH][nH]c(=O)c3c3n2CCC3)c1,"[-0.724725, 0.307749, -0.230277, -0.081573, -0.184384, 0.05625, 0.11045, -0.194455, 0.533835, -0.70131, -0.271336, -0.263582, 0.540611, -0.721477, -0.213115, 0.161734, -0.013593, -0.024602, -0.129658, -0.176291, -0.272837, 0.353455, 0.353455, 0.124614, 0.110277, 0.107295, 0.364809, 0.36572, 0.09388, 0.09388, 0.092141, 0.092141, 0.104251, 0.104251, 0.132416]"
[S@+]1(=O)(O)N([C@H](C(=O)OC)CC(C)C)CC(=C)C=C1,"[1.223007, -0.499919, -0.560032, -0.305223, -0.010691, 0.600024, -0.588333, -0.216656, -0.13168, -0.225211, 0.140167, -0.372863, -0.363078, -0.079533, 0.080202, -0.260263, 0.04613, -0.373607, 0.536613, 0.115526, 0.118506, 0.112999, 0.128497, 0.091052, 0.089624, 0.047818, 0.108914, 0.113383, 0.102612, 0.108042, 0.105833, 0.104399, 0.115376, 0.1278, 0.168246, 0.160964, 0.186373, 0.25498]"
CC(C)c1nc(C2CCCO2)sc1C(C)(C)O,"[-0.353894, 0.077752, -0.353894, 0.150721, -0.454087, 0.123756, 0.174161, -0.178274, -0.148305, 0.08558, -0.369456, 0.022115, -0.137591, 0.439771, -0.432921, -0.432921, -0.642853, 0.106043, 0.106043, 0.106043, 0.056711, 0.106043, 0.106043, 0.106043, 0.064756, 0.095963, 0.095963, 0.087697, 0.087697, 0.054719, 0.054719, 0.126228, 0.126228, 0.126228, 0.126228, 0.126228, 0.126228, 0.438486]"
Cc1nc(COC2C([NH2+]C3CCOC3)C[NH+]3CCOCC23)cs1,"[-0.399672, 0.281075, -0.497201, 0.200968, 0.008132, -0.295745, 0.081031, 0.082531, -0.256388, 0.114173, -0.230154, 0.082247, -0.344063, -0.000881, -0.124174, 0.028345, -0.099388, 0.04424, -0.333484, -0.006919, 0.016929, -0.27592, 0.043813, 0.146719, 0.146719, 0.146719, 0.095585, 0.095585, 0.076161, 0.152284, 0.364737, 0.364737, 0.085036, 0.125605, 0.125605, 0.06359, 0.06359, 0.097523, 0.097523, 0.150838, 0.150838, 0.349794, 0.145111, 0.145111, 0.083553, 0.083553, 0.100414, 0.100414, 0.139772, 0.183393]"
COc1ccc(C(C#N)(CCC#N)C(C)C)cc1OC,"[-0.134857, -0.190885, 0.146147, -0.216371, -0.147222, 0.042844, 0.0359, 0.331062, -0.520956, -0.164875, -0.190985, 0.410233, -0.567886, 0.09282, -0.371134, -0.371134, -0.264877, 0.165173, -0.233851, -0.12943, 0.102055, 0.102055, 0.102055, 0.133488, 0.121558, 0.11111, 0.11111, 0.151019, 0.151019, 0.063384, 0.115255, 0.115255, 0.115255, 0.115255, 0.115255, 0.115255, 0.133742, 0.102055, 0.102055, 0.102055]"
O=C(n1ncc2c1ccc1nc(N)nc(N)c21)N(CC)C,"[-0.65852, 0.57232, -0.014249, -0.291487, -0.041302, -0.02657, 0.105743, -0.12721, -0.157191, 0.270007, -0.682493, 0.627779, -0.719432, -0.663317, 0.486698, -0.622748, -0.174067, -0.112342, 0.02409, -0.353909, -0.211369, 0.153409, 0.137861, 0.12515, 0.387173, 0.374119, 0.352461, 0.38839, 0.0827, 0.060858, 0.126044, 0.116543, 0.110481, 0.119647, 0.119144, 0.11559]"
CC1(O)c2ccccc2C(=O)c2c1ccc1ccccc21,"[-0.408741, 0.325385, -0.624505, 0.000368, -0.123454, -0.069866, -0.104082, -0.089839, -0.084719, 0.444024, -0.543354, -0.127642, 0.016607, -0.131148, -0.107377, 0.060144, -0.144304, -0.098059, -0.087249, -0.149749, 0.059685, 0.130836, 0.130836, 0.130836, 0.448532, 0.112254, 0.11535, 0.115594, 0.112061, 0.115557, 0.123229, 0.116658, 0.111602, 0.112079, 0.112449]"
COC(=O)[C@H](C)Sc1ccccc1C(=O)N=c1sccn1C,"[-0.130801, -0.244518, 0.607648, -0.608521, -0.082767, -0.337731, -0.096802, 0.03799, -0.129193, -0.082368, -0.088399, -0.113877, -0.075999, 0.575324, -0.637836, -0.593327, 0.31218, 0.064991, -0.229115, -0.03826, 0.026323, -0.214395, 0.116902, 0.116902, 0.116902, 0.132814, 0.125873, 0.125873, 0.125873, 0.106781, 0.113196, 0.114194, 0.128405, 0.194943, 0.171761, 0.129678, 0.129678, 0.129678]"
CN1C(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"[-0.201467, -0.109571, 0.485952, -0.615596, -0.056479, 0.032209, -0.11106, -0.239989, 0.333586, -0.584653, -0.239989, -0.11106, 0.032209, -0.11106, -0.239989, 0.333586, -0.584653, -0.239989, -0.11106, -0.031105, -0.114088, -0.127435, -0.084808, -0.190957, 0.129401, 0.121669, 0.121669, 0.121669, 0.107147, 0.137384, 0.476463, 0.137384, 0.107147, 0.107147, 0.137384, 0.476463, 0.137384, 0.107147, 0.118316, 0.108717, 0.110134, 0.124842]"
Cc1ccsc1C[NH+](C)Cc1c(C)nn(C)c1N1CCOCC1,"[-0.36553, 0.111664, -0.173991, -0.173597, 0.041309, -0.095604, -0.079523, 0.035907, -0.237138, -0.04161, -0.205564, 0.230395, -0.388513, -0.488121, 0.162587, -0.2448, 0.14714, -0.211312, -0.068487, 0.049029, -0.357941, 0.054137, -0.068182, 0.125115, 0.125115, 0.125115, 0.136648, 0.165048, 0.146201, 0.146201, 0.294763, 0.140738, 0.140738, 0.140738, 0.131161, 0.131161, 0.13397, 0.13397, 0.13397, 0.12923, 0.12923, 0.12923, 0.086143, 0.086143, 0.071208, 0.071208, 0.071208, 0.071208, 0.086143, 0.086143]"
[O-]C(=O)c1c(=O)c2c(n(C3(c4ccccc4)CC3)c1)cccc2,"[-0.820377, 0.740959, -0.825089, -0.269705, 0.413286, -0.668277, -0.110309, 0.171716, -0.06995, 0.168846, 0.026136, -0.13663, -0.092264, -0.105166, -0.092456, -0.142806, -0.266845, -0.257621, 0.048287, -0.185862, -0.055232, -0.114458, -0.082061, 0.112353, 0.109185, 0.108104, 0.108582, 0.118731, 0.139043, 0.137092, 0.137401, 0.138388, 0.148338, 0.121738, 0.119565, 0.117403, 0.109957]"
O(c1cc([NH+]=C(Nc2cc(OC)ccc2)N)ccc1)C,"[-0.24319, 0.283486, -0.314844, 0.250979, -0.453511, 0.62982, -0.435622, 0.251213, -0.308643, 0.283989, -0.241053, -0.134384, -0.250081, -0.038606, -0.227653, -0.670123, -0.237877, -0.042606, -0.252223, -0.130452, 0.15828, 0.398038, 0.342681, 0.15789, 0.106159, 0.115815, 0.105482, 0.13506, 0.114667, 0.135975, 0.418327, 0.389509, 0.133847, 0.117803, 0.128528, 0.114509, 0.104619, 0.104195]"
Nc1nc(N)c(Cc2ccncc2)cc1Cc1ccncc1,"[-0.703736, 0.414903, -0.652246, 0.414903, -0.703736, -0.093877, -0.19706, 0.17216, -0.202382, 0.111656, -0.459865, 0.111656, -0.202382, -0.117462, -0.093877, -0.19706, 0.17216, -0.202382, 0.111656, -0.459865, 0.111656, -0.202382, 0.362162, 0.362162, 0.362162, 0.362162, 0.11119, 0.11119, 0.123299, 0.090287, 0.090287, 0.123299, 0.11981, 0.11119, 0.11119, 0.123299, 0.090287, 0.090287, 0.123299]"
CCc1oc2ccccc2c1C(=O)NC(C)(CO)CO,"[-0.309654, -0.157964, 0.272489, -0.215263, 0.202061, -0.198792, -0.096835, -0.115129, -0.128605, -0.014982, -0.263237, 0.589397, -0.626061, -0.454295, 0.243254, -0.409473, 0.04654, -0.594344, 0.04654, -0.594344, 0.10614, 0.10614, 0.10614, 0.106565, 0.106565, 0.142649, 0.111749, 0.11001, 0.111384, 0.31428, 0.11936, 0.11936, 0.11936, 0.067844, 0.067844, 0.413811, 0.067844, 0.067844, 0.413811]"
CC(=O)N1CC(=O)c2c1cc(Br)n2C,"[-0.487421, 0.626282, -0.672306, -0.137738, -0.155738, 0.427226, -0.604683, -0.1234, 0.154069, -0.337171, 0.15679, -0.034263, 0.056797, -0.228375, 0.167432, 0.167432, 0.167432, 0.142516, 0.142516, 0.17668, 0.131974, 0.131974, 0.131974]"
Clc1ncnc2c1C[NH+](Cc1ccccc1)CC2,"[-0.075424, 0.299546, -0.45443, 0.297047, -0.464239, 0.299875, -0.085926, -0.076997, 0.002073, -0.096442, 0.060122, -0.147925, -0.092866, -0.096314, -0.092866, -0.147925, -0.038182, -0.232729, 0.111847, 0.152238, 0.152238, 0.323113, 0.139503, 0.139503, 0.125337, 0.110387, 0.110644, 0.110387, 0.125337, 0.1296, 0.1296, 0.141934, 0.141934]"
O=C(OC)[C@]1(O)N(C(=O)c2ccccc2)N=C(C(C)C)C1,"[-0.561363, 0.520401, -0.22245, -0.133151, 0.315476, -0.608705, -0.125684, 0.512611, -0.592233, -0.050603, -0.115853, -0.09218, -0.087713, -0.09218, -0.115853, -0.296569, 0.24988, 0.064339, -0.355171, -0.355171, -0.308436, 0.12044, 0.12044, 0.12044, 0.438731, 0.125293, 0.115284, 0.111481, 0.115284, 0.125293, 0.073748, 0.110868, 0.110868, 0.110868, 0.110868, 0.110868, 0.110868, 0.159485, 0.159485]"
Cc1cc2n(n1)CC(C[NH2+]CC1CCC[NH+]1C)CN2,"[-0.383038, 0.27661, -0.448871, 0.279197, 0.085383, -0.567093, -0.071285, -0.041396, -0.045816, -0.165511, -0.090265, 0.093446, -0.189785, -0.137961, -0.036924, 0.063688, -0.264727, -0.021956, -0.435725, 0.12931, 0.12931, 0.12931, 0.167425, 0.097379, 0.097379, 0.098588, 0.127197, 0.127197, 0.347067, 0.347067, 0.138098, 0.138098, 0.125023, 0.107022, 0.107022, 0.092672, 0.092672, 0.110813, 0.110813, 0.325399, 0.145508, 0.145508, 0.145508, 0.086833, 0.086833, 0.346972]"
CC12N=C(Cl)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.417372, 0.381665, -0.450462, 0.322603, -0.077552, -0.13903, 0.32261, -0.443579, -0.07388, 0.320507, -0.441522, 0.55339, -0.605065, -0.447265, 0.118944, -0.392234, -0.392234, 0.14426, 0.14426, 0.14426, 0.223816, 0.398702, 0.134197, 0.134197, 0.134197, 0.134197, 0.134197, 0.134197]"
O=C1N2[C@H](C=Nc3c1cc(OC)c(O)c3)C/C(=C\C)C2,"[-0.686069, 0.51459, -0.162636, 0.095059, 0.12294, -0.407157, 0.205622, -0.132377, -0.221366, 0.146494, -0.224902, -0.129138, 0.258733, -0.533409, -0.305268, -0.208677, 0.052021, -0.12725, -0.31182, -0.052274, 0.084427, 0.098392, 0.131706, 0.110617, 0.110617, 0.110617, 0.472368, 0.160348, 0.110163, 0.110163, 0.098819, 0.110508, 0.110508, 0.110508, 0.088561, 0.088561]"
O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12,"[-0.46954, 0.479193, -0.073829, 0.019002, -0.122646, -0.066101, -0.068968, -0.145946, 0.173334, -0.317159, 0.07793, 0.479193, -0.46954, -0.073829, 0.019002, -0.122646, -0.066101, -0.068968, -0.145946, 0.173334, -0.317159, 0.07793, 0.128225, 0.125418, 0.121485, 0.1396, 0.128225, 0.125418, 0.121485, 0.1396]"
Clc1c(Cl)ccc(/C=C2/SC(=O)NC2=O)c1,"[-0.107487, 0.096195, 0.083528, -0.112987, -0.131141, -0.13258, 0.11777, -0.053132, -0.101513, -0.061051, 0.549438, -0.550034, -0.449131, 0.589036, -0.552043, -0.18974, 0.143659, 0.133337, 0.163207, 0.415739, 0.148931]"
CC1CCCCC1Nc1nnc(S(=O)(=O)CC(C)(C)O)s1,"[-0.369593, 0.029976, -0.151985, -0.126648, -0.113104, -0.182882, 0.142556, -0.339337, 0.329542, -0.356634, -0.165819, -0.10739, 1.155267, -0.655443, -0.655443, -0.429805, 0.490068, -0.436988, -0.436988, -0.658074, 0.067683, 0.111039, 0.111039, 0.111039, 0.054422, 0.071783, 0.071783, 0.070898, 0.070898, 0.069067, 0.069067, 0.08398, 0.08398, 0.054426, 0.352744, 0.18444, 0.18444, 0.129745, 0.129745, 0.129745, 0.129745, 0.129745, 0.129745, 0.437532]"
O=C1c2c(O)cccc2C(=O)C2=C1C[C@H](C(=C(C)C)C)O2,"[-0.550018, 0.443737, -0.199794, 0.355492, -0.526306, -0.213502, -0.038904, -0.105185, -0.039206, 0.396172, -0.494318, 0.130685, -0.112744, -0.210432, 0.193057, -0.048687, 0.139865, -0.374982, -0.374982, -0.354075, -0.251696, 0.478042, 0.162356, 0.122732, 0.120241, 0.120024, 0.120024, 0.067987, 0.11632, 0.11632, 0.11632, 0.11632, 0.11632, 0.11632, 0.115499, 0.115499, 0.115499]"
Cc1ccc(C(=O)NC2CC=CCC2C(N)=O)cc1NC(=O)C1CC1,"[-0.371565, 0.103473, -0.145619, -0.107033, -0.050103, 0.562061, -0.684398, -0.421787, 0.168561, -0.171928, -0.118217, -0.132234, -0.13018, -0.164679, 0.641756, -0.694775, -0.70408, -0.181255, 0.16302, -0.43438, 0.596961, -0.713805, -0.150358, -0.204042, -0.204042, 0.124691, 0.124691, 0.124691, 0.120758, 0.126389, 0.318601, 0.05669, 0.094549, 0.094549, 0.099344, 0.100339, 0.09697, 0.09697, 0.110237, 0.382321, 0.382321, 0.133404, 0.364461, 0.114784, 0.120472, 0.120472, 0.120472, 0.120472]"
Cc1nnsc1S(=O)(=O)Cc1ccccc1,"[-0.408923, 0.287096, -0.173727, -0.169884, 0.271616, -0.296056, 1.169394, -0.631892, -0.631892, -0.375343, 0.100597, -0.146778, -0.090472, -0.090504, -0.090472, -0.146778, 0.153113, 0.153113, 0.153113, 0.196553, 0.196553, 0.120428, 0.111363, 0.107991, 0.111363, 0.120428]"
Cc1ccc2c(c1)C(N(C)c1ccccc1)C[NH+](C)C2C[NH3+],"[-0.372161, 0.17222, -0.168278, -0.136601, -0.022709, 0.019521, -0.195129, 0.050187, -0.226058, -0.225109, 0.178023, -0.186774, -0.077743, -0.12119, -0.080524, -0.183594, -0.081641, 0.016306, -0.27137, 0.042137, -0.024532, -0.436128, 0.119542, 0.121804, 0.120574, 0.113938, 0.127362, 0.102037, 0.078245, 0.099286, 0.116918, 0.103696, 0.122875, 0.103745, 0.104883, 0.105427, 0.11804, 0.124038, 0.128772, 0.338219, 0.151034, 0.153489, 0.172137, 0.135813, 0.14024, 0.14005, 0.399858, 0.382948, 0.406178]"
C[NH+]1CCOCC12CCN(C(=O)C1CCCO1)CC2,"[-0.248975, 0.009348, -0.095766, 0.045878, -0.304687, -0.02874, 0.186144, -0.248986, -0.017225, -0.149464, 0.454269, -0.657618, 0.084043, -0.177556, -0.144895, 0.077348, -0.358549, -0.017225, -0.248986, 0.14575, 0.14575, 0.14575, 0.334521, 0.133078, 0.133078, 0.083304, 0.083304, 0.098523, 0.098523, 0.127453, 0.127453, 0.091124, 0.091124, 0.080948, 0.097534, 0.097534, 0.087812, 0.087812, 0.057057, 0.057057, 0.091124, 0.091124, 0.127453, 0.127453]"
Cc1ccc(C)c2c1c(C(=O)C1CC[NH2+]CC1)c(C)n2C,"[-0.357834, 0.112392, -0.197397, -0.186404, 0.076551, -0.365728, 0.03646, -0.065538, -0.264107, 0.483342, -0.557758, -0.108577, -0.177601, -0.001302, -0.197864, -0.001302, -0.177601, 0.200602, -0.402334, 0.001182, -0.223883, 0.112866, 0.112866, 0.112866, 0.108183, 0.108311, 0.118323, 0.118323, 0.118323, 0.084536, 0.102013, 0.102013, 0.10666, 0.10666, 0.375481, 0.375481, 0.10666, 0.10666, 0.102013, 0.102013, 0.141788, 0.141788, 0.141788, 0.123029, 0.123029, 0.123029]"
NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl,"[-0.680576, 0.638897, -0.697223, -0.183365, 0.067539, 0.037104, -0.121668, -0.117652, 0.765312, -0.255761, -0.255761, -0.255761, -0.095639, -0.097782, 0.005862, 0.096007, -0.052437, 0.390491, 0.390491, 0.157348, 0.136926, 0.127645]"
CCn1cncc1C(=O)N1CCCC1(C)C(=O)N1CCOCC1,"[-0.355251, 0.024181, 0.024997, 0.115836, -0.525094, -0.027747, -0.061663, 0.483587, -0.631121, -0.188755, -0.019106, -0.12616, -0.188566, 0.187174, -0.411514, 0.450864, -0.631354, -0.15296, -0.067205, 0.048396, -0.359884, 0.048396, -0.067205, 0.12069, 0.12069, 0.12069, 0.087468, 0.087468, 0.140223, 0.13471, 0.077995, 0.077995, 0.091308, 0.091308, 0.101193, 0.101193, 0.131304, 0.131304, 0.131304, 0.094671, 0.094671, 0.076158, 0.076158, 0.076158, 0.076158, 0.094671, 0.094671]"
COc1c(F)ccc(F)c1I,"[-0.120759, -0.257322, 0.131396, 0.18634, -0.137087, -0.178713, -0.195271, 0.266518, -0.151195, -0.166479, -0.012209, 0.103225, 0.103225, 0.103225, 0.163993, 0.161113]"
CCS(=O)(=O)n1c(CC(=O)[O-])nc2ccccc12,"[-0.302814, -0.275834, 1.19916, -0.568059, -0.570555, -0.317582, 0.413192, -0.390129, 0.759953, -0.845605, -0.794236, -0.552943, 0.162264, -0.159462, -0.107028, -0.099258, -0.177049, 0.112549, 0.124179, 0.124179, 0.124179, 0.17591, 0.17591, 0.153581, 0.153581, 0.128548, 0.108944, 0.112341, 0.132081]"
Cc1cc(C)n2ncc(C[NH+](C)CCc3ncon3)c2n1,"[-0.412623, 0.378237, -0.332991, 0.298119, -0.415658, 0.08843, -0.393408, 0.006179, -0.147135, -0.047121, 0.033885, -0.242828, -0.033884, -0.238536, 0.38553, -0.507287, 0.261698, -0.057176, -0.324896, 0.241394, -0.467923, 0.138949, 0.138949, 0.138949, 0.162645, 0.151471, 0.151471, 0.151471, 0.156721, 0.133173, 0.133173, 0.323281, 0.141512, 0.141512, 0.141512, 0.120236, 0.120236, 0.149907, 0.149907, 0.182918]"
CNC(=O)CS(=O)c1nnc(-c2ccc(C)cc2)n1C,"[-0.179543, -0.348302, 0.615492, -0.731554, -0.410408, 0.632048, -0.636946, 0.099758, -0.328501, -0.367218, 0.264149, -0.019948, -0.110747, -0.155223, 0.172637, -0.382019, -0.155223, -0.110747, 0.03728, -0.240805, 0.109044, 0.109044, 0.109044, 0.370055, 0.192618, 0.192618, 0.123866, 0.120027, 0.123605, 0.123605, 0.123605, 0.120027, 0.123866, 0.138265, 0.138265, 0.138265]"
COCC(C)[NH+](C)C(C[NH3+])c1c(F)cccc1Cl,"[-0.142464, -0.264008, -0.014421, 0.110069, -0.385547, -0.038323, -0.256942, 0.066648, -0.03487, -0.43031, -0.154863, 0.277954, -0.140178, -0.230811, -0.010521, -0.181439, 0.133325, -0.077928, 0.103268, 0.103268, 0.103268, 0.101484, 0.101484, 0.092293, 0.132163, 0.132163, 0.132163, 0.281425, 0.152944, 0.152944, 0.152944, 0.115933, 0.141151, 0.141151, 0.399909, 0.399909, 0.399909, 0.162452, 0.128584, 0.143822]"
Cc1cc(Cl)cc(Cl)c1CNc1cc(=O)n(C)c(=O)n1C,"[-0.380316, 0.162849, -0.23687, 0.180185, -0.131332, -0.244033, 0.124243, -0.088023, -0.064435, -0.002953, -0.373238, 0.380928, -0.523178, 0.556382, -0.694165, -0.176068, -0.201303, 0.60418, -0.657434, -0.173476, -0.214695, 0.129957, 0.129957, 0.129957, 0.138101, 0.158099, 0.102925, 0.102925, 0.318918, 0.178717, 0.120596, 0.120596, 0.120596, 0.133803, 0.133803, 0.133803]"
N#Cc1nc2cc(N)ccc2n1C1(c2ccccc2)CC1,"[-0.42979, 0.26105, 0.238262, -0.527826, 0.186064, -0.312503, 0.300847, -0.72167, -0.189231, -0.155316, 0.079599, -0.087819, 0.179928, 0.019669, -0.133769, -0.093741, -0.100882, -0.091245, -0.131615, -0.256209, -0.26956, 0.147146, 0.360964, 0.360964, 0.137582, 0.131243, 0.106123, 0.110126, 0.107888, 0.110126, 0.106123, 0.139368, 0.139368, 0.139368, 0.139368]"
N#Cc1c(Cl)nc2c(Br)cc(Cl)cn12,"[-0.459043, 0.296289, -0.046329, 0.231731, -0.025844, -0.51362, 0.278036, 0.028918, -0.041913, -0.15851, 0.121373, -0.082952, -0.045626, 0.046317, 0.188545, 0.182627]"
CC(C(=O)N1CCc2nc[nH]c2C1)c1n[nH]c(=O)c2ccccc12,"[-0.347885, -0.108753, 0.509446, -0.614715, -0.177856, -0.031267, -0.194218, 0.11735, -0.602537, 0.148597, -0.271519, 0.070755, -0.063593, 0.161779, -0.265228, -0.198787, 0.518773, -0.693635, -0.076984, -0.093354, -0.076348, -0.074234, -0.102165, 0.027606, 0.124382, 0.124382, 0.124382, 0.103946, 0.094549, 0.094549, 0.103353, 0.103353, 0.123164, 0.389835, 0.100642, 0.100642, 0.368159, 0.117021, 0.122041, 0.123096, 0.121278]"
Clc1sc2c(c1)N=C(NC1(CC)CCC1)NS2(=O)=O,"[-0.033821, 0.087825, 0.100645, -0.389326, 0.304698, -0.255281, -0.538974, 0.577741, -0.452657, 0.298517, -0.16219, -0.314318, -0.218589, -0.12514, -0.22288, -0.558219, 1.293278, -0.667938, -0.66805, 0.185113, 0.368452, 0.074842, 0.075479, 0.097311, 0.100746, 0.10384, 0.089584, 0.100435, 0.074154, 0.076475, 0.090109, 0.089575, 0.418565]"
CCC(C)(C)[NH2+]CCSc1nnnn1C1CCCC1,"[-0.313679, -0.173417, 0.338739, -0.427339, -0.429137, -0.250861, 0.005788, -0.167786, -0.004387, 0.189365, -0.360027, -0.128889, -0.157326, 0.066154, 0.119121, -0.173573, -0.111585, -0.109489, -0.177644, 0.10649, 0.10649, 0.10649, 0.095439, 0.095439, 0.135527, 0.135527, 0.135527, 0.135527, 0.135527, 0.135527, 0.356952, 0.356952, 0.120731, 0.120731, 0.13463, 0.13463, 0.087557, 0.086077, 0.086077, 0.071492, 0.071492, 0.071492, 0.071492, 0.086077, 0.086077]"
S(=O)(=O)(NC(=O)C(CCCOc1c(C)ccc(C)c1)(C)C)C,"[1.368275, -0.663067, -0.663067, -0.584891, 0.587982, -0.61207, 0.110515, -0.169748, -0.153685, 0.064586, -0.252627, 0.203706, 0.033137, -0.352432, -0.152335, -0.217356, 0.175932, -0.368382, -0.315448, -0.384682, -0.384682, -0.574566, 0.379959, 0.078967, 0.078967, 0.083153, 0.083153, 0.07161, 0.07161, 0.11358, 0.11358, 0.11358, 0.109276, 0.109306, 0.116805, 0.116805, 0.116805, 0.121129, 0.125135, 0.125135, 0.125135, 0.125135, 0.125135, 0.125135, 0.22527, 0.22527, 0.22527]"
CC1=CC(C)=NC(=O)C1CNC(=O)C1=C(C)[NH+](C(C)C)C(C)C1,"[-0.395692, 0.262877, -0.323105, 0.473613, -0.431385, -0.627838, 0.609391, -0.590629, -0.209891, 0.033485, -0.397853, 0.577815, -0.653949, -0.118073, 0.198133, -0.400163, -0.124452, 0.220482, -0.398737, -0.398737, 0.176106, -0.401189, -0.202199, 0.140386, 0.140386, 0.140386, 0.152589, 0.151576, 0.151576, 0.151576, 0.175487, 0.09618, 0.09618, 0.322411, 0.148448, 0.148448, 0.148448, 0.344303, 0.087178, 0.12985, 0.12985, 0.12985, 0.12985, 0.12985, 0.12985, 0.100589, 0.132631, 0.132631, 0.132631, 0.124428, 0.124428]"
O=C1O[C@@]2(C)[C@@](C(=O)OCC)(C(C)=C1)[C@H]1C(=O)NC(=O)[C@@H]21,"[-0.622501, 0.666362, -0.336836, 0.349441, -0.43969, -0.140889, 0.59794, -0.58056, -0.261004, 0.117396, -0.361186, 0.233852, -0.400275, -0.359086, -0.161327, 0.596856, -0.568766, -0.475338, 0.622043, -0.588267, -0.241251, 0.149553, 0.143741, 0.150814, 0.081165, 0.080125, 0.123104, 0.12009, 0.118811, 0.143386, 0.148263, 0.152868, 0.186664, 0.154144, 0.425152, 0.175207]"
CSc1ncc(N)c(Nc2cccc(F)c2)n1,"[-0.336867, -0.09727, 0.331843, -0.442052, 0.016035, 0.124006, -0.693241, 0.329134, -0.402443, 0.278537, -0.246277, -0.04195, -0.280563, 0.318133, -0.169989, -0.350182, -0.477509, 0.139648, 0.139648, 0.139648, 0.114239, 0.36394, 0.36394, 0.344378, 0.135385, 0.109083, 0.141611, 0.149135]"
COc1ccc(Br)cc1C(C(N)=O)[NH+](C)C,"[-0.136163, -0.202489, 0.228028, -0.210956, -0.099162, 0.089674, -0.143329, -0.16333, -0.059532, -0.057423, 0.609635, -0.666442, -0.65745, 0.073497, -0.243345, -0.243345, 0.112043, 0.112043, 0.112043, 0.145872, 0.137984, 0.130649, 0.139438, 0.394124, 0.394124, 0.339347, 0.144078, 0.144078, 0.144078, 0.144078, 0.144078, 0.144078]"
S(c1ncc[nH]1)CC(P([O-])([O-])=O)P([O-])([O-])=O,"[-0.123091, 0.296419, -0.48537, -0.125703, -0.19963, -0.270466, -0.006213, -0.45526, 1.375244, -0.987616, -0.937107, -1.028796, 1.375803, -0.987727, -0.937708, -1.030272, 0.030174, 0.03606, 0.291621, 0.045954, 0.045371, 0.07831]"
CC1(c2n[nH]cc2C(N)=O)CCCN(C(=O)C2C[NH2+]C2)C1,"[-0.384314, 0.132794, 0.141882, -0.389059, -0.078515, -0.029592, -0.231057, 0.651688, -0.689767, -0.712463, -0.166951, -0.12565, -0.041298, -0.129157, 0.50212, -0.67016, -0.151956, -0.011208, -0.206467, -0.011208, -0.063779, 0.115466, 0.115466, 0.115466, 0.363419, 0.161474, 0.388462, 0.388462, 0.082119, 0.082119, 0.083007, 0.083007, 0.085946, 0.085946, 0.128985, 0.121423, 0.121423, 0.38006, 0.38006, 0.121423, 0.121423, 0.069478, 0.069478]"
[NH3+]CC1Cc2sncc2-c2onc(C(=O)[O-])c21,"[-0.439413, 0.027651, 0.010961, -0.202498, 0.050147, 0.202074, -0.433258, 0.09899, -0.096527, 0.187216, -0.052185, -0.340787, 0.05048, 0.696205, -0.764528, -0.788883, -0.113974, 0.396531, 0.396531, 0.396531, 0.102382, 0.102382, 0.098084, 0.133928, 0.133928, 0.14803]"
O=C(NC1=C(C)C(=O)c2nc(C)n3c2C1=NCC3)C,"[-0.703658, 0.678443, -0.407869, 0.131888, -0.036698, -0.360662, 0.405001, -0.531857, 0.01493, -0.548713, 0.399144, -0.435171, -0.046202, 0.016858, 0.162185, -0.33388, -0.01304, -0.044012, -0.494762, 0.353596, 0.132047, 0.132047, 0.132047, 0.155837, 0.155837, 0.155837, 0.107107, 0.107107, 0.109191, 0.109191, 0.166077, 0.166077, 0.166077]"
CC([NH2+]CC1C[NH+](C)CC[NH+]1C)c1ccccc1N(C)C,"[-0.395676, 0.160321, -0.214019, -0.075449, 0.05816, -0.127997, 0.046862, -0.241606, -0.083062, -0.08017, 0.00777, -0.257988, -0.065607, -0.127563, -0.105454, -0.075189, -0.176655, 0.136812, -0.15348, -0.225887, -0.225887, 0.134824, 0.134824, 0.134824, 0.090321, 0.356429, 0.356429, 0.125574, 0.125574, 0.145494, 0.16374, 0.16374, 0.340236, 0.148521, 0.148521, 0.148521, 0.151271, 0.151271, 0.153879, 0.153879, 0.351571, 0.155482, 0.155482, 0.155482, 0.124141, 0.11091, 0.10912, 0.123133, 0.101429, 0.101429, 0.101429, 0.101429, 0.101429, 0.101429]"
O=c1oc2c(Cl)cc(NS(=O)(=O)c3ccccc3)cc2s1,"[-0.512122, 0.538255, -0.216587, 0.120194, 0.084063, -0.083239, -0.264477, 0.293268, -0.55192, 1.214113, -0.646508, -0.616611, -0.129687, -0.067485, -0.08817, -0.05093, -0.086376, -0.07271, -0.232291, -0.005114, 0.01956, 0.179044, 0.374634, 0.13338, 0.128314, 0.124148, 0.129263, 0.133815, 0.152176]"
C=C1N=C(C)[C@@H](C(=O)OCC)[C@@H](C(=O)NC)[C@@H]1C(=O)OCC,"[-0.397897, 0.271754, -0.487566, 0.385432, -0.427296, -0.237925, 0.620626, -0.566311, -0.279424, 0.123598, -0.363548, -0.110137, 0.543449, -0.656076, -0.351138, -0.154781, -0.205134, 0.624989, -0.610112, -0.292071, 0.124258, -0.363548, 0.155179, 0.155179, 0.141611, 0.141611, 0.141611, 0.171691, 0.073512, 0.073512, 0.119557, 0.119557, 0.119557, 0.124286, 0.344835, 0.103072, 0.103072, 0.103072, 0.112241, 0.073512, 0.073512, 0.119557, 0.119557, 0.119557]"
CC1C[NH+](C2CC(c3cccc(F)c3)C2)CC(C)[NH2+]1,"[-0.394251, 0.185674, -0.125159, -0.026682, 0.116416, -0.231557, 0.009056, 0.111159, -0.186593, -0.059243, -0.255813, 0.307712, -0.175112, -0.296462, -0.231557, -0.125159, 0.185674, -0.394251, -0.277504, 0.134351, 0.134351, 0.134351, 0.115956, 0.150275, 0.150275, 0.32837, 0.104955, 0.112146, 0.112146, 0.076975, 0.117087, 0.112207, 0.145251, 0.150473, 0.112146, 0.112146, 0.150275, 0.150275, 0.115956, 0.134351, 0.134351, 0.134351, 0.370318, 0.370318]"
CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2,"[-0.34429, -0.064864, 0.047153, -0.140593, 0.329632, -0.526469, 0.302579, -0.604179, -0.152241, 0.340731, -0.512996, 0.125521, -0.062624, 0.034181, -0.364872, 0.392224, -0.431496, -0.431496, -0.28219, 0.145863, 0.145863, 0.145863, 0.376048, 0.376048, 0.071996, 0.071996, 0.127443, 0.127443, 0.127443, 0.127443, 0.127443, 0.127443, 0.123975, 0.123975]"
C[NH2+]Cc1oc2ccccc2c1Cn1ccnc1C,"[-0.216268, -0.139465, -0.098285, 0.139767, -0.210003, 0.20848, -0.203082, -0.083373, -0.118719, -0.118476, -0.045277, -0.089738, -0.044681, -0.015658, -0.139809, -0.041395, -0.604131, 0.353798, -0.426445, 0.136859, 0.136859, 0.136859, 0.372462, 0.372462, 0.149967, 0.149967, 0.147054, 0.112852, 0.111482, 0.115869, 0.119382, 0.119382, 0.147563, 0.125693, 0.146017, 0.146017, 0.146017]"
C=CCn1c(N2CCC(C(=O)NC[C@H](C)O)CC2)nc2ccccc12,"[-0.316406, -0.058703, -0.020636, -0.11239, 0.40258, -0.234577, -0.009978, -0.16601, -0.105485, 0.554825, -0.63009, -0.393018, -0.048627, 0.28061, -0.406624, -0.674311, -0.16601, -0.009978, -0.632214, 0.158653, -0.171016, -0.122429, -0.110716, -0.185056, 0.085786, 0.140109, 0.140109, 0.104553, 0.103644, 0.103644, 0.069971, 0.069971, 0.090859, 0.090859, 0.096763, 0.353108, 0.095556, 0.095556, 0.029147, 0.119897, 0.119897, 0.119897, 0.361706, 0.090859, 0.090859, 0.069971, 0.069971, 0.122743, 0.107855, 0.108203, 0.126113]"
Brc1cc2c(cc1)OCC[C@]21OC(=O)NC1=O,"[-0.143867, 0.093086, -0.154529, -0.100666, 0.245988, -0.185798, -0.106845, -0.267828, 0.079705, -0.249087, 0.1691, -0.344852, 0.772131, -0.631638, -0.506605, 0.547535, -0.539075, 0.144254, 0.145808, 0.137096, 0.088217, 0.088217, 0.137463, 0.137463, 0.444726]"
CN(C)C(=[NH2+])c1nn[nH]c1SCc1ccccc1,"[-0.249442, 0.028207, -0.249442, 0.399536, -0.580682, -0.030283, -0.278728, -0.107682, -0.121358, 0.084765, -0.063362, -0.187928, 0.1031, -0.148296, -0.093705, -0.099964, -0.093705, -0.148296, 0.137324, 0.137324, 0.137324, 0.137324, 0.137324, 0.137324, 0.402126, 0.402126, 0.386943, 0.133636, 0.133636, 0.113508, 0.109562, 0.108709, 0.109562, 0.113508]"
CC(O)CNC(=O)c1nccc2c(Br)ccc(N)c12,"[-0.401047, 0.285382, -0.670315, -0.050553, -0.39542, 0.523676, -0.665976, 0.122607, -0.375097, 0.089385, -0.16333, 0.06124, 0.037188, -0.12892, -0.102675, -0.197719, 0.273707, -0.687245, -0.070421, 0.122939, 0.122939, 0.122939, 0.034647, 0.451087, 0.08361, 0.08361, 0.30751, 0.101716, 0.120821, 0.136873, 0.142506, 0.34217, 0.34217]"
CC1c2ccsc2CC[NH+]1C1(C[NH3+])CCCCC1C,"[-0.385009, 0.132226, -0.028328, -0.153902, -0.197228, 0.060646, -0.019309, -0.164114, -0.042408, -0.11263, 0.166999, -0.074181, -0.422846, -0.232993, -0.115172, -0.118224, -0.161824, -0.005318, -0.373862, 0.134607, 0.134607, 0.134607, 0.09509, 0.143545, 0.16299, 0.120939, 0.120939, 0.132205, 0.132205, 0.326235, 0.14237, 0.14237, 0.393232, 0.393232, 0.393232, 0.120467, 0.120467, 0.076567, 0.076567, 0.071186, 0.071186, 0.083359, 0.083359, 0.067967, 0.12465, 0.12465, 0.12465]"
C[NH2+]CC(=O)NC(C)c1c(C)n(C)c2ccccc12,"[-0.204428, -0.121419, -0.164938, 0.571584, -0.657118, -0.426972, 0.217715, -0.387652, -0.195176, 0.159098, -0.384466, -0.028019, -0.216964, 0.100087, -0.199514, -0.120615, -0.143031, -0.141032, -0.030635, 0.134701, 0.134701, 0.134701, 0.359073, 0.359073, 0.162801, 0.162801, 0.333703, 0.052617, 0.116964, 0.116964, 0.116964, 0.132765, 0.132765, 0.132765, 0.117921, 0.117921, 0.117921, 0.120935, 0.10422, 0.102346, 0.108874]"
Cn1c(=O)c2nc(Br)n(Cc3ccccc3)c2n(C)c1=O,"[-0.203111, -0.187435, 0.508342, -0.623962, -0.079723, -0.468681, 0.271835, -0.008969, -0.060267, -0.080143, 0.064738, -0.148499, -0.087738, -0.103195, -0.092049, -0.1527, 0.211391, -0.105879, -0.226358, 0.598723, -0.635113, 0.127626, 0.127626, 0.127626, 0.124564, 0.124564, 0.114101, 0.110298, 0.108815, 0.110298, 0.114101, 0.139723, 0.139723, 0.139723]"
O=C([O-])c1cccc(C(F)(F)F)c1C(F)(F)F,"[-0.811049, 0.677795, -0.787233, -0.030977, -0.079886, -0.060128, -0.083173, -0.121717, 0.757997, -0.250362, -0.250362, -0.250362, -0.13534, 0.768833, -0.247184, -0.247184, -0.247184, 0.128163, 0.130395, 0.138957]"
Cc1nc(Br)c(C(O)c2ccccc2)n1C,"[-0.424163, 0.364256, -0.609647, 0.113306, -0.094265, -0.028814, 0.195423, -0.614178, 0.032698, -0.137709, -0.092227, -0.10149, -0.092227, -0.137709, -0.000394, -0.22219, 0.147993, 0.147993, 0.147993, 0.058176, 0.427295, 0.106297, 0.108181, 0.108279, 0.108181, 0.106297, 0.127547, 0.127547, 0.127547]"
Cc1ccc(Cl)c(C)c1NCc1cccnc1N,"[-0.36222, 0.07053, -0.139473, -0.18781, 0.091296, -0.146803, 0.01445, -0.359448, 0.112967, -0.449381, -0.01028, -0.074595, -0.070097, -0.195794, 0.111572, -0.534555, 0.412733, -0.689775, 0.116024, 0.116024, 0.116024, 0.114689, 0.125799, 0.124024, 0.124024, 0.124024, 0.254987, 0.076975, 0.076975, 0.120601, 0.120794, 0.087672, 0.354024, 0.354024]"
C[NH+]1CCN(C(=O)Nc2ccccc2)C2(CCCC2)C1,"[-0.252039, 0.048768, -0.067667, -0.050652, -0.278197, 0.64221, -0.636422, -0.472937, 0.256618, -0.215746, -0.08476, -0.140351, -0.08476, -0.215746, 0.22933, -0.218522, -0.112499, -0.112499, -0.218522, -0.121154, 0.145742, 0.145742, 0.145742, 0.346068, 0.134297, 0.134297, 0.108184, 0.108184, 0.361015, 0.125999, 0.107797, 0.104758, 0.107797, 0.125999, 0.090606, 0.090606, 0.069212, 0.069212, 0.069212, 0.069212, 0.090606, 0.090606, 0.132325, 0.132325]"
O=C(OCC)C1=CNC2=C(/C=N/c3ccccc3)C[C@H](C)N2C1=O,"[-0.640982, 0.63053, -0.298542, 0.131921, -0.364236, -0.348594, 0.182172, -0.258429, 0.279547, -0.159907, 0.131534, -0.457305, 0.219334, -0.201134, -0.083088, -0.137763, -0.083088, -0.201134, -0.189777, 0.198105, -0.389332, -0.191122, 0.54882, -0.627778, 0.066214, 0.066214, 0.117737, 0.117737, 0.117737, 0.152627, 0.380038, 0.096008, 0.122102, 0.106907, 0.105735, 0.106907, 0.122102, 0.098004, 0.098004, 0.06797, 0.122734, 0.122734, 0.122734]"
COc1ccc(C(C)COC(=O)c2c(C)nn(C)c2OC)cc1,"[-0.127214, -0.258135, 0.252788, -0.229103, -0.123978, 0.040606, 0.013925, -0.358879, 0.03307, -0.25734, 0.638202, -0.627717, -0.368196, 0.290935, -0.391511, -0.478676, 0.143803, -0.244602, 0.29671, -0.228222, -0.132434, -0.123978, -0.229103, 0.104848, 0.104848, 0.104848, 0.127377, 0.110336, 0.071685, 0.108974, 0.108974, 0.108974, 0.072979, 0.072979, 0.134272, 0.134272, 0.134272, 0.133715, 0.133715, 0.133715, 0.110185, 0.110185, 0.110185, 0.110336, 0.127377]"
Cn1oc(=O)c(C(=O)[O-])c1CCc1c(F)cccc1Cl,"[-0.264069, 0.060999, -0.235532, 0.586487, -0.635406, -0.348548, 0.755667, -0.803683, -0.807394, 0.204499, -0.180912, -0.144499, -0.070474, 0.257647, -0.1481, -0.242029, -0.045534, -0.189718, 0.120998, -0.114099, 0.133407, 0.133407, 0.133407, 0.117697, 0.117697, 0.097808, 0.097808, 0.151781, 0.125594, 0.135095]"
CC1=CC(N2CC34C=CC(O3)C(C(=O)[O-])C4C2=O)CC(C)(C)C1,"[-0.381896, 0.173864, -0.27893, 0.149169, -0.200737, -0.109314, 0.275609, -0.215935, -0.150306, 0.201672, -0.418523, -0.173214, 0.722001, -0.835553, -0.809974, -0.210618, 0.534902, -0.650089, -0.237161, 0.236119, -0.386348, -0.386348, -0.228152, 0.117772, 0.117772, 0.117772, 0.109779, 0.057644, 0.10916, 0.10916, 0.141832, 0.153514, 0.091266, 0.120019, 0.119926, 0.091627, 0.091627, 0.107577, 0.107577, 0.107577, 0.107577, 0.107577, 0.107577, 0.092715, 0.092715]"
c1ccc2c(c1)nc1n(CC[NH+]3CCOCC3)cnn21,"[-0.108912, -0.11195, -0.165168, 0.06359, 0.163089, -0.172207, -0.62189, 0.350836, -0.053406, -0.057511, -0.071008, 0.011227, -0.087407, 0.046509, -0.326024, 0.046509, -0.087407, 0.101614, -0.35472, 0.056268, 0.106324, 0.109882, 0.13174, 0.12716, 0.133495, 0.133495, 0.123923, 0.123923, 0.337378, 0.13467, 0.13467, 0.080382, 0.080382, 0.080382, 0.080382, 0.13467, 0.13467, 0.190445]"
CC(=O)c1ccc(N2CCCC2)n1Cc1ccccc1,"[-0.465681, 0.512309, -0.63384, -0.061909, -0.165775, -0.284776, 0.22928, -0.244113, -0.016865, -0.140389, -0.140389, -0.016865, -0.044924, -0.075599, 0.075663, -0.148663, -0.090216, -0.111979, -0.090216, -0.148663, 0.147893, 0.147893, 0.147893, 0.136376, 0.149992, 0.071715, 0.071715, 0.075988, 0.075988, 0.075988, 0.075988, 0.071715, 0.071715, 0.100303, 0.100303, 0.11023, 0.107241, 0.107208, 0.107241, 0.11023]"
O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,"[-0.707576, 0.607286, -0.255464, -0.366155, 0.21918, -0.044873, -0.178379, 0.103921, -0.145816, -0.091471, -0.100161, -0.091471, -0.145816, -0.204816, 0.124173, -0.208154, 0.033681, -0.1523, -0.162345, -0.027343, -0.188865, 0.392288, 0.118584, 0.118584, 0.114463, 0.107198, 0.107078, 0.107198, 0.114463, 0.059949, 0.090869, 0.090869, 0.075256, 0.120298, 0.120481, 0.0863, 0.079442, 0.079442]"
O=C1O[C@@]2(Oc3c(ccc(C)c3C)C2=O)c2c1cccc2,"[-0.555819, 0.613873, -0.338979, 0.301548, -0.273131, 0.206604, -0.170687, -0.043099, -0.193216, 0.166653, -0.37877, 0.001659, -0.350088, 0.371384, -0.483759, -0.021675, -0.108257, -0.054418, -0.086628, -0.051125, -0.098835, 0.125692, 0.124082, 0.131135, 0.131135, 0.131135, 0.12556, 0.12556, 0.12556, 0.132549, 0.126366, 0.128588, 0.139403]"
CCC(C)(C(=O)[O-])c1ccsc1Br,"[-0.313215, -0.109329, 0.034729, -0.359858, 0.679104, -0.834091, -0.824247, 0.027816, -0.159651, -0.180632, 0.060004, -0.058925, -0.037148, 0.097436, 0.097436, 0.097436, 0.06498, 0.06498, 0.116028, 0.116028, 0.116028, 0.138722, 0.166367]"
[NH3+]Cc1csc(C(O)c2ccc(Cl)cc2)n1,"[-0.440213, -0.005213, 0.192103, -0.268956, 0.093388, 0.134635, 0.17355, -0.620648, 0.010644, -0.107784, -0.157774, 0.156168, -0.153824, -0.157774, -0.107784, -0.419529, 0.401542, 0.401542, 0.401542, 0.120252, 0.120252, 0.197337, 0.078057, 0.447957, 0.118656, 0.136607, 0.136607, 0.118656]"
Cc1nn(CC(C)C(=O)[O-])c(C)c1Br,"[-0.382309, 0.221615, -0.476375, 0.131107, -0.067702, -0.086063, -0.339862, 0.718099, -0.817748, -0.849472, 0.154027, -0.382782, -0.161372, -0.079246, 0.131966, 0.131966, 0.131966, 0.09575, 0.09575, 0.078849, 0.113183, 0.113183, 0.113183, 0.137429, 0.137429, 0.137429]"
CNC(=O)CC(C)[NH+](C)Cc1ccc(C(=O)Nc2ncns2)cc1,"[-0.160412, -0.373592, 0.595634, -0.693084, -0.344871, 0.182995, -0.413763, 0.008663, -0.250797, -0.106263, 0.081371, -0.133102, -0.097335, -0.057407, 0.568452, -0.548445, -0.392401, 0.357418, -0.509865, 0.268602, -0.479644, 0.152987, -0.097335, -0.133102, 0.102414, 0.102414, 0.102414, 0.363435, 0.148033, 0.148033, 0.085304, 0.138405, 0.138405, 0.138405, 0.317774, 0.14906, 0.14906, 0.14906, 0.137107, 0.137107, 0.138245, 0.134793, 0.385465, 0.137321, 0.134793, 0.138245]"
P([O-])([O-])(=O)CO[C@@H](Cn1c2c(nc([NH+]=C(N)N)nc2)nc1)C,"[1.34224, -1.047405, -1.047405, -1.014614, -0.232796, -0.255357, 0.215732, -0.113998, 0.004938, -0.026753, 0.337676, -0.466702, 0.53374, -0.451861, 0.712633, -0.664304, -0.664304, -0.451511, 0.109101, -0.491709, 0.173075, -0.399502, 0.066225, 0.066225, 0.041703, 0.112919, 0.112919, 0.362381, 0.382755, 0.382755, 0.382755, 0.382755, 0.114862, 0.137583, 0.117749, 0.117749, 0.117749]"
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,"[-0.386742, 0.197198, -0.21448, 0.044662, -0.21448, 0.197198, -0.386742, -0.231689, -0.229316, 0.040564, 0.557731, -0.693709, -0.427427, 0.140544, -0.177774, -0.117194, -0.12278, -0.132786, -0.158554, 0.641844, -0.67457, -0.73627, -0.198663, -0.229316, 0.106872, 0.106872, 0.106872, 0.078434, 0.078434, 0.053063, 0.078434, 0.078434, 0.106872, 0.106872, 0.106872, 0.083044, 0.083044, 0.086588, 0.086588, 0.31894, 0.066865, 0.099274, 0.099274, 0.101382, 0.101926, 0.099049, 0.099049, 0.101856, 0.373263, 0.373263, 0.07907, 0.07907, 0.086588, 0.086588]"
C=CCN(Cc1ccccn1)c1cc([C@H]2CCC[NH2+]C2)[nH+]cn1,"[-0.328341, -0.059141, -0.035364, -0.063695, -0.12058, 0.244067, -0.181545, -0.022926, -0.143298, 0.107638, -0.44323, 0.38457, -0.344822, 0.303208, -0.077158, -0.166121, -0.143586, -0.011696, -0.204437, -0.030362, -0.270172, 0.295983, -0.443035, 0.139682, 0.145597, 0.09048, 0.096916, 0.110992, 0.111577, 0.142306, 0.122202, 0.126757, 0.126913, 0.093713, 0.188695, 0.133645, 0.090741, 0.101903, 0.100462, 0.087986, 0.111524, 0.101314, 0.381869, 0.382204, 0.123084, 0.119041, 0.374663, 0.149778]"
CCc1cc(S(N)(=O)=O)n(Cc2cccc(F)c2)n1,"[-0.314944, -0.130009, 0.215754, -0.265644, -0.113999, 1.260836, -0.823929, -0.643753, -0.643753, 0.183844, -0.103879, 0.11034, -0.169945, -0.056463, -0.238348, 0.306855, -0.170362, -0.27723, -0.363224, 0.104276, 0.104276, 0.104276, 0.094715, 0.094715, 0.174625, 0.409251, 0.409251, 0.113083, 0.113083, 0.117971, 0.115111, 0.147837, 0.135385]"
O=C(c1n[nH]c2ccnn2c1=O)N1CCc2ccccc2C1,"[-0.657693, 0.489233, -0.101146, -0.123753, -0.115755, 0.256058, -0.317576, 0.078025, -0.373739, 0.01693, 0.46749, -0.568202, -0.124892, -0.028508, -0.186758, 0.059765, -0.156461, -0.105737, -0.107334, -0.147048, 0.027112, -0.045165, 0.386785, 0.195674, 0.153676, 0.091926, 0.091926, 0.103442, 0.103442, 0.112585, 0.106332, 0.108794, 0.112973, 0.0988, 0.0988]"
CN(C)c1nccc(OC2CC2)c1OC(C)(C)C,"[-0.225638, -0.082206, -0.225638, 0.253811, -0.500479, 0.115259, -0.306474, 0.211853, -0.221793, 0.163741, -0.266562, -0.266562, 0.021844, -0.322396, 0.432169, -0.430463, -0.430463, -0.430463, 0.098624, 0.098624, 0.098624, 0.098624, 0.098624, 0.098624, 0.088435, 0.139567, 0.080717, 0.128478, 0.128478, 0.128478, 0.128478, 0.121787, 0.121787, 0.121787, 0.121787, 0.121787, 0.121787, 0.121787, 0.121787, 0.121787]"
C=CCN(CC=C)S(=O)(=O)C[C@@H]1CCCC[NH2+]1,"[-0.337564, -0.056846, -0.016243, -0.316773, -0.016243, -0.056846, -0.337564, 1.196479, -0.634105, -0.634105, -0.403533, 0.184434, -0.192357, -0.121793, -0.157954, 0.001391, -0.21453, 0.141572, 0.141572, 0.10217, 0.094647, 0.094647, 0.094647, 0.094647, 0.10217, 0.141572, 0.141572, 0.193232, 0.193232, 0.091895, 0.097181, 0.097181, 0.083653, 0.083653, 0.090472, 0.090472, 0.103382, 0.103382, 0.3686, 0.3686]"
CN1C(=O)C(c2ccccc2)Oc2ccc(N)nc21,"[-0.204653, -0.095988, 0.484401, -0.597063, 0.037035, 0.041111, -0.143406, -0.091234, -0.097414, -0.091234, -0.143406, -0.243773, 0.128605, -0.12332, -0.234619, 0.435459, -0.817539, -0.505696, 0.227028, 0.120603, 0.120603, 0.120603, 0.117893, 0.117416, 0.110984, 0.110533, 0.110984, 0.117416, 0.149379, 0.144669, 0.347312, 0.347312]"
Clc1ccc([C@@]2(OC)N3[C]([N]CC3)c3c2cccc3)cc1,"[-0.150641, 0.159156, -0.156515, -0.088447, -0.027781, 0.303343, -0.337227, -0.123117, -0.282432, 0.331972, -0.573498, 0.024046, -0.023007, -0.030317, -0.030862, -0.112723, -0.070845, -0.093632, -0.091406, -0.088447, -0.156515, 0.138417, 0.118944, 0.098624, 0.098624, 0.098624, 0.084003, 0.084003, 0.078745, 0.078745, 0.122242, 0.118631, 0.118971, 0.12296, 0.118944, 0.138417]"
Cc1ccc(CNC(=O)C[NH+]2CCC23CCC3)cc1F,"[-0.355232, 0.039698, -0.134154, -0.166541, 0.093941, -0.004992, -0.402463, 0.573135, -0.656349, -0.194699, -0.05023, -0.030092, -0.224788, 0.26684, -0.224788, -0.119648, -0.224788, -0.286303, 0.235921, -0.157673, 0.121583, 0.121583, 0.121583, 0.117671, 0.115151, 0.080409, 0.080409, 0.360489, 0.1702, 0.1702, 0.331409, 0.123997, 0.123997, 0.111228, 0.111228, 0.111228, 0.111228, 0.08168, 0.08168, 0.111228, 0.111228, 0.153798]"
CC(=O)Nc1cc2c(s1)C1(CCCCC1)CC(=O)N2,"[-0.48719, 0.673858, -0.714367, -0.405661, 0.171581, -0.332895, 0.189979, -0.169906, -0.000343, 0.158789, -0.181271, -0.12122, -0.12487, -0.122059, -0.179545, -0.328674, 0.63294, -0.709092, -0.396202, 0.162, 0.163939, 0.16486, 0.389461, 0.172323, 0.080222, 0.080817, 0.069045, 0.073644, 0.071031, 0.066973, 0.073936, 0.073957, 0.081029, 0.079754, 0.142605, 0.12586, 0.374696]"
N#Cc1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12,"[-0.533272, 0.338818, -0.064021, 0.02444, -0.235967, 1.153786, -0.553216, -0.553216, -0.132488, -0.063639, -0.086141, -0.03994, -0.086141, -0.063639, 0.297906, -0.390977, 0.126815, -0.223049, 0.162531, -0.0761, -0.103413, 0.18723, 0.133533, 0.131265, 0.122045, 0.131265, 0.133533, 0.104599, 0.157454]"
Brc1nc2ccnc(Br)c2s1,"[0.012773, 0.191186, -0.398845, 0.25975, -0.196484, 0.120947, -0.391686, 0.237797, -0.099908, -0.114137, 0.106349, 0.160558, 0.111699]"
CN(CCS(N)(=O)=O)S(=O)(=O)c1ccc(F)cc1,"[-0.215268, -0.267402, 0.018099, -0.376672, 1.342405, -0.845656, -0.695091, -0.690698, 1.137059, -0.615158, -0.645381, -0.14796, -0.041195, -0.221368, 0.336377, -0.157866, -0.219186, -0.039274, 0.117849, 0.117849, 0.117849, 0.097096, 0.097096, 0.17356, 0.17356, 0.411739, 0.411739, 0.140913, 0.172036, 0.172036, 0.140913]"
CNc1nc(-c2c(C(F)(F)F)oc(C)c2C)cs1,"[-0.166176, -0.315901, 0.332496, -0.573883, 0.223645, -0.05152, -0.086247, 0.749029, -0.246009, -0.244066, -0.25796, -0.175037, 0.23803, -0.401895, -0.026008, -0.329228, -0.313613, 0.013848, 0.096678, 0.12413, 0.091945, 0.356606, 0.136641, 0.148944, 0.136785, 0.124444, 0.121304, 0.11394, 0.179077]"
Cc1cccc(C)c1OCc1c(CO)nnn1C(C)C,"[-0.358961, 0.066542, -0.16716, -0.11001, -0.168237, 0.068175, -0.361124, 0.107891, -0.252352, 0.01797, 0.028535, 0.06685, 0.09618, -0.620273, -0.348793, -0.210304, 0.096736, 0.192311, -0.386641, -0.385041, 0.119173, 0.121859, 0.115863, 0.112214, 0.104799, 0.112429, 0.123737, 0.118465, 0.117936, 0.090508, 0.095818, 0.082213, 0.065315, 0.426821, 0.085982, 0.119918, 0.116437, 0.130831, 0.121575, 0.1315, 0.114311]"
C#CC(O)(c1ccc(OC)cc1)c1ccccc1F,"[-0.333857, -0.079164, 0.338728, -0.61394, -0.031997, -0.082839, -0.239787, 0.265319, -0.251763, -0.130011, -0.219915, -0.098917, -0.101095, -0.101838, -0.121268, -0.06578, -0.232842, 0.271451, -0.166244, 0.274235, 0.436343, 0.110572, 0.131528, 0.1029, 0.102589, 0.113147, 0.13043, 0.106182, 0.109766, 0.113486, 0.11497, 0.14961]"
CSc1nnc(C(C)(C)C)c(=O)n1NC(C)C,"[-0.345993, 0.0147, 0.239757, -0.349878, -0.183354, 0.051722, 0.239579, -0.387086, -0.387086, -0.387086, 0.440878, -0.551403, -0.000346, -0.364408, 0.226013, -0.382887, -0.382887, 0.155741, 0.155741, 0.155741, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.290383, 0.031958, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614]"
O=C1O[C@](c2c(=O)[nH]c(-c3cc4c(cc3)cccc4)cc2)(C)C(=O)N1C,"[-0.611277, 0.701027, -0.348606, 0.234149, -0.17461, 0.547676, -0.687834, -0.342812, 0.250944, 0.012712, -0.168165, 0.067705, 0.064978, -0.134059, -0.135413, -0.1502, -0.091031, -0.094852, -0.141737, -0.249227, -0.015687, -0.417012, 0.469266, -0.515455, -0.188607, -0.196497, 0.373159, 0.124671, 0.120817, 0.126567, 0.117225, 0.109838, 0.109838, 0.114408, 0.146003, 0.129724, 0.146896, 0.146896, 0.146896, 0.133895, 0.133895, 0.133895]"
O=C([O-])c1cn2nc(I)ccc2n1,"[-0.809958, 0.684885, -0.810547, 0.051436, -0.13884, 0.188816, -0.288201, 0.181464, -0.055355, -0.144304, -0.098764, 0.268355, -0.541201, 0.174758, 0.162805, 0.174652]"
OC1(c2ccc(F)cc2)Cc2ccccc2C2=NCCN12,"[-0.645276, 0.408119, -0.048456, -0.083349, -0.23097, 0.295502, -0.172031, -0.23097, -0.083349, -0.294307, 0.107274, -0.152079, -0.071536, -0.105581, -0.094202, -0.061771, 0.340131, -0.57936, 0.022448, -0.024882, -0.271481, 0.449633, 0.10916, 0.147497, 0.147497, 0.10916, 0.124926, 0.124926, 0.123106, 0.111605, 0.113042, 0.102298, 0.080601, 0.080601, 0.076037, 0.076037]"
COc1ccnc(NCc2cc(OC)c(O)cc2Br)c1,"[-0.128471, -0.235921, 0.330298, -0.343796, 0.145497, -0.538508, 0.407692, -0.41291, 0.004177, 0.018095, -0.250474, 0.148725, -0.23298, -0.117899, 0.228027, -0.505893, -0.284082, 0.0579, -0.113752, -0.403762, 0.108431, 0.108431, 0.108431, 0.13386, 0.086765, 0.325444, 0.075296, 0.075296, 0.137434, 0.097351, 0.097351, 0.097351, 0.45683, 0.159555, 0.160215]"
CC(C)(C)NC(=O)N1c2ccccc2CC1C(N)=O,"[-0.414198, 0.417763, -0.414198, -0.414198, -0.495305, 0.648491, -0.64822, -0.249695, 0.15089, -0.199696, -0.093954, -0.135474, -0.140605, 0.025907, -0.191129, 0.008818, 0.59416, -0.6713, -0.692155, 0.118158, 0.118158, 0.118158, 0.118158, 0.118158, 0.118158, 0.118158, 0.118158, 0.118158, 0.290577, 0.11728, 0.106111, 0.104703, 0.117537, 0.113437, 0.113437, 0.106921, 0.390337, 0.390337]"
CC(C)(C)OC(=O)n1nc(Br)c2cncnc12,"[-0.437451, 0.462235, -0.437451, -0.437451, -0.344452, 0.721412, -0.585077, -0.047875, -0.293433, 0.180114, -0.023224, -0.135664, 0.172562, -0.42631, 0.29212, -0.437474, 0.336249, 0.132879, 0.132879, 0.132879, 0.132879, 0.132879, 0.132879, 0.132879, 0.132879, 0.132879, 0.133429, 0.111826]"
O=C1O[C@H](/C=C(/CCC=C(C)C)C)[C@]2(C(=O)C[C@H](O)[C@@H](O)C2)C1,"[-0.635824, 0.684491, -0.324491, 0.187175, -0.284065, 0.168541, -0.171003, -0.104128, -0.234434, 0.1758, -0.378862, -0.378862, -0.376355, 0.00218, 0.503952, -0.530317, -0.342097, 0.20295, -0.632003, 0.195264, -0.634772, -0.246437, -0.347682, 0.085214, 0.117307, 0.084988, 0.084988, 0.074653, 0.074653, 0.094825, 0.114832, 0.114832, 0.114832, 0.114832, 0.114832, 0.114832, 0.121701, 0.121701, 0.121701, 0.149323, 0.149323, 0.051623, 0.444763, 0.053692, 0.422581, 0.102624, 0.102624, 0.176852, 0.176852]"
COc1cc(OC)cc(C2(O)CCN(Cc3cncs3)CC2)c1,"[-0.126605, -0.246819, 0.303457, -0.392458, 0.300648, -0.249164, -0.125202, -0.309329, 0.06158, 0.337726, -0.649256, -0.220861, -0.017708, -0.218297, -0.059105, 0.000282, -0.033668, -0.410618, 0.019348, 0.03803, -0.023199, -0.253837, -0.316878, 0.10721, 0.10721, 0.10721, 0.140889, 0.10721, 0.10721, 0.10721, 0.121683, 0.431321, 0.101072, 0.101072, 0.063683, 0.063683, 0.0935, 0.0935, 0.129456, 0.15762, 0.063683, 0.063683, 0.101072, 0.101072, 0.121683]"
O=C(OCC)c1c(=O)c2c3n(cnc3cc(C)c2)c1,"[-0.619099, 0.638807, -0.295857, 0.127728, -0.367847, -0.265273, 0.448005, -0.588744, -0.077024, 0.04903, 0.006508, 0.180029, -0.46226, 0.161729, -0.174439, 0.168403, -0.379973, -0.14764, 0.084072, 0.073007, 0.073007, 0.119958, 0.119958, 0.119958, 0.176717, 0.146848, 0.126352, 0.126352, 0.126352, 0.128384, 0.176953]"
Cc1nn(C)c2oc(N)c(C(=O)c3ccccc3F)c12,"[-0.379547, 0.234784, -0.532068, 0.155331, -0.244678, 0.212843, -0.222769, 0.489704, -0.616527, -0.289327, 0.449537, -0.639913, -0.140346, -0.079847, -0.116566, -0.057713, -0.231073, 0.276208, -0.160173, -0.194709, 0.125434, 0.125434, 0.125434, 0.133848, 0.133848, 0.133848, 0.401035, 0.401035, 0.122121, 0.114231, 0.117766, 0.152816]"
Cc1ncncc1C1C([NH3+])CCC[NH+]1Cc1ccccc1,"[-0.435264, 0.346338, -0.457976, 0.2885, -0.423063, 0.118647, -0.130532, 0.007288, 0.140378, -0.478386, -0.199134, -0.129456, -0.051566, -0.021165, -0.102297, 0.065604, -0.144185, -0.090063, -0.095477, -0.090063, -0.144185, 0.155275, 0.155275, 0.155275, 0.106196, 0.141625, 0.131332, 0.112848, 0.408252, 0.408252, 0.408252, 0.11531, 0.11531, 0.098502, 0.098502, 0.121529, 0.121529, 0.319372, 0.133048, 0.133048, 0.127842, 0.109789, 0.112065, 0.109789, 0.127842]"
CCC(C)Oc1ccccc1-c1noc(C[NH3+])c1C(=O)[O-],"[-0.321628, -0.152525, 0.259132, -0.409673, -0.313114, 0.25416, -0.228453, -0.061264, -0.139121, -0.100184, -0.084062, 0.196391, -0.305122, -0.070728, 0.194473, -0.022541, -0.421292, -0.240756, 0.729639, -0.794563, -0.810993, 0.103171, 0.103171, 0.103171, 0.085757, 0.085757, 0.048802, 0.123737, 0.123737, 0.123737, 0.125061, 0.113504, 0.11144, 0.116676, 0.140791, 0.140791, 0.39764, 0.39764, 0.39764]"
O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2N1,"[-0.793718, 0.672498, -0.808769, 0.155815, -0.490755, 0.243585, 0.021437, -0.120661, -0.094756, -0.090544, -0.094756, -0.120661, -0.085715, -0.16416, 0.120099, -0.162909, -0.12524, -0.189589, 0.238368, -0.457025, 0.060386, 0.10984, 0.11173, 0.109474, 0.11173, 0.10984, 0.129967, 0.134649, 0.145425, 0.324412]"
CCc1c(N)c(=O)n(Cc2ccc(Cl)cc2)n1CC,"[-0.316016, -0.119868, 0.067706, -0.002035, -0.685226, 0.412693, -0.66141, -0.124494, -0.071623, 0.069759, -0.120345, -0.157936, 0.151003, -0.156796, -0.157936, -0.120345, -0.065789, 0.003401, -0.361219, 0.106685, 0.106685, 0.106685, 0.100911, 0.100911, 0.344406, 0.344406, 0.100088, 0.100088, 0.119375, 0.136192, 0.136192, 0.119375, 0.078031, 0.078031, 0.112804, 0.112804, 0.112804]"
COc1cc(C)c2nc3[nH]nc(C)c3c(Cl)c2c1,"[-0.134314, -0.239672, 0.271398, -0.263033, 0.119625, -0.366808, 0.17544, -0.47646, 0.324412, -0.18813, -0.36349, 0.244852, -0.395212, -0.184435, 0.13133, -0.059589, -0.024823, -0.289363, 0.108023, 0.108023, 0.108023, 0.138974, 0.120917, 0.120917, 0.120917, 0.373172, 0.131801, 0.131801, 0.131801, 0.1239]"
COC(=O)c1cscc1OS(=O)(=O)c1ccc(Cl)cc1,"[-0.12545, -0.259641, 0.618441, -0.583373, -0.18221, -0.171049, 0.195418, -0.351631, 0.284164, -0.346031, 1.229352, -0.584647, -0.584647, -0.13455, -0.043459, -0.147822, 0.184025, -0.117573, -0.147822, -0.043459, 0.108946, 0.108946, 0.108946, 0.185161, 0.193841, 0.14133, 0.161735, 0.161735, 0.14133]"
CCN(C)C(=O)Oc1cccc(C(C)[NH+](C)C)c1,"[-0.360942, 0.031466, -0.188323, -0.208021, 0.684252, -0.677098, -0.30302, 0.271276, -0.198424, -0.06732, -0.154481, 0.049493, 0.109704, -0.392271, 0.041587, -0.243549, -0.243549, -0.252669, 0.114046, 0.114046, 0.114046, 0.080905, 0.080905, 0.114171, 0.114171, 0.114171, 0.14529, 0.118374, 0.121576, 0.110641, 0.134285, 0.134285, 0.134285, 0.327246, 0.144177, 0.144177, 0.144177, 0.144177, 0.144177, 0.144177, 0.164382]"
CCOc1ccc(N2C(=O)CC(C(=O)OC)=C2N)cc1,"[-0.368663, 0.118977, -0.277878, 0.265702, -0.216138, -0.135923, 0.135209, -0.213181, 0.591266, -0.612761, -0.274495, -0.353577, 0.587714, -0.684241, -0.270924, -0.126028, 0.412818, -0.614807, -0.135923, -0.216138, 0.117622, 0.117622, 0.117622, 0.067382, 0.067382, 0.13632, 0.135184, 0.14587, 0.14587, 0.104532, 0.104532, 0.104532, 0.376509, 0.376509, 0.135184, 0.13632]"
CC(C)CN(C(C)C)S(=O)(=O)C1CCC[NH2+]C1,"[-0.362252, 0.104002, -0.362252, -0.047033, -0.328023, 0.228625, -0.391974, -0.391974, 1.145466, -0.639315, -0.639315, -0.176402, -0.158808, -0.14982, -0.012133, -0.195122, -0.019647, 0.106595, 0.106595, 0.106595, 0.044215, 0.106595, 0.106595, 0.106595, 0.078991, 0.078991, 0.055451, 0.120603, 0.120603, 0.120603, 0.120603, 0.120603, 0.120603, 0.156549, 0.09079, 0.09079, 0.104971, 0.104971, 0.107641, 0.107641, 0.384026, 0.384026, 0.121869, 0.121869]"
S=C(N=[NH+]c1c2c([nH]c1O)cccc2)NCCCC,"[-0.600989, 0.385519, -0.206221, 0.073613, -0.04652, -0.056958, 0.185214, -0.355112, 0.466177, -0.452214, -0.179199, -0.078903, -0.109498, -0.102784, -0.274189, 0.025362, -0.15651, -0.068924, -0.326626, 0.345029, 0.422361, 0.506017, 0.149524, 0.117449, 0.116958, 0.110965, 0.357496, 0.072822, 0.076989, 0.084359, 0.087524, 0.066913, 0.069123, 0.098626, 0.098414, 0.098193]"
O=C1NC2(C(=O)Nc3ccc(F)cc3)CCC(=O)N2c2ccccc21,"[-0.675831, 0.581443, -0.463468, 0.243199, 0.470298, -0.583604, -0.387883, 0.222321, -0.156639, -0.220871, 0.286192, -0.172047, -0.22128, -0.16133, -0.192087, -0.26909, 0.594248, -0.596638, -0.269362, 0.190132, -0.176283, -0.046808, -0.105345, -0.066193, -0.143909, 0.372311, 0.319789, 0.136002, 0.152164, 0.152164, 0.136002, 0.128258, 0.128258, 0.148523, 0.148523, 0.141519, 0.119563, 0.121276, 0.116484]"
[NH3+]C(CC(Cc1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-],"[-0.446722, 0.060522, -0.191849, -0.114939, -0.178379, 0.113024, -0.151131, -0.143879, 0.05622, -0.149148, -0.110974, -0.100522, -0.153255, 0.06908, -0.207907, 0.691769, -0.770043, -0.797175, 0.672692, -0.802389, -0.796659, 0.36365, 0.36365, 0.36365, 0.10518, 0.101417, 0.101417, 0.099698, 0.090702, 0.090702, 0.106852, 0.113133, 0.112243, 0.107293, 0.107293, 0.110132, 0.114652]"
CCN(CC(=O)[O-])C(=O)N1CC(C(N)=O)CCC1C,"[-0.358437, 0.029241, -0.194621, -0.17458, 0.708973, -0.782733, -0.852732, 0.594008, -0.682672, -0.287712, -0.032055, -0.127591, 0.643355, -0.699122, -0.716203, -0.132574, -0.175343, 0.183081, -0.388401, 0.110981, 0.110981, 0.110981, 0.075783, 0.075783, 0.114283, 0.114283, 0.074172, 0.074172, 0.098389, 0.383993, 0.383993, 0.080486, 0.080486, 0.091329, 0.091329, 0.040458, 0.111413, 0.111413, 0.111413]"
CC(C)(C)n1ncc2c1NC(=O)CC2C1CCCCC1,"[-0.417269, 0.351144, -0.417269, -0.417269, 0.021498, -0.408187, -0.062515, -0.143698, 0.217223, -0.422402, 0.643088, -0.681718, -0.314479, 0.018219, 0.005311, -0.157303, -0.12161, -0.127244, -0.12161, -0.157303, 0.127018, 0.127018, 0.127018, 0.127018, 0.127018, 0.127018, 0.127018, 0.127018, 0.127018, 0.131234, 0.364661, 0.133917, 0.133917, 0.067097, 0.05432, 0.072796, 0.072796, 0.065931, 0.065931, 0.065089, 0.065089, 0.065931, 0.065931, 0.072796, 0.072796]"
Cn1c2c(c(=O)n3ncc(C(=O)Nc4ccccc4)c13)C[NH2+]CC2,"[-0.228395, -0.001669, 0.211657, -0.225085, 0.491652, -0.615866, 0.012839, -0.370734, 0.049036, -0.264029, 0.572788, -0.613486, -0.407339, 0.248812, -0.205448, -0.081864, -0.12771, -0.081864, -0.205448, 0.216377, -0.001954, -0.181307, 0.012659, -0.24086, 0.137576, 0.137576, 0.137576, 0.169248, 0.351171, 0.125508, 0.106788, 0.106713, 0.106788, 0.125508, 0.124587, 0.124587, 0.370088, 0.370088, 0.117655, 0.117655, 0.154063, 0.154063]"
F[C@]1(CO)O[C@@H](n2c(=O)nc(N)cc2)[C@H](O)[C@H]1F,"[-0.234795, 0.39964, -0.010376, -0.61027, -0.368516, 0.2375, -0.17084, 0.649434, -0.679306, -0.702181, 0.546415, -0.623801, -0.355619, 0.109914, 0.116442, -0.625004, 0.085989, -0.182929, 0.096503, 0.096503, 0.455135, 0.082472, 0.390219, 0.390219, 0.170327, 0.138965, 0.092621, 0.39989, 0.10545]"
CC[NH+](CCC#N)Cn1nc(Cl)c2ccccc12,"[-0.372317, 0.010247, -0.037949, -0.032194, -0.222029, 0.403527, -0.549828, 0.004815, 0.074064, -0.371333, 0.191816, -0.062215, -0.080561, -0.095759, -0.114384, -0.065665, -0.182122, 0.113776, 0.133152, 0.133152, 0.133152, 0.107477, 0.107477, 0.341837, 0.138399, 0.138399, 0.172108, 0.172108, 0.156223, 0.156223, 0.121462, 0.116621, 0.117134, 0.143185]"
Cc1cc(Cl)ccc1NC(=O)OC1=NCCN1,"[-0.370652, 0.095572, -0.218759, 0.146745, -0.15321, -0.162187, -0.164897, 0.171146, -0.435333, 0.758805, -0.634987, -0.347508, 0.587823, -0.664119, 0.032627, 0.01313, -0.480213, 0.131385, 0.126781, 0.132991, 0.13712, 0.140946, 0.134749, 0.367077, 0.077224, 0.07625, 0.066584, 0.07656, 0.35835]"
CCOC(=O)c1cccc2nc(C#N)n(C(C)C)c12,"[-0.364681, 0.12533, -0.286076, 0.610298, -0.583375, -0.131708, -0.096586, -0.094656, -0.132167, 0.168423, -0.487857, 0.254522, 0.256988, -0.404017, -0.081607, 0.217046, -0.397985, -0.397985, 0.08418, 0.120127, 0.120127, 0.120127, 0.075252, 0.075252, 0.138347, 0.125847, 0.138269, 0.065783, 0.12713, 0.12713, 0.12713, 0.12713, 0.12713, 0.12713]"
COc1cc2nc(C(C)(C)[NH3+])n(N)c2cc1OC,"[-0.130842, -0.188839, 0.141224, -0.294613, 0.152065, -0.554759, 0.19717, 0.336138, -0.422644, -0.422644, -0.491529, 0.117176, -0.553339, 0.043074, -0.291116, 0.161019, -0.237081, -0.123662, 0.100762, 0.100762, 0.100762, 0.143791, 0.135003, 0.135003, 0.135003, 0.135003, 0.135003, 0.135003, 0.399031, 0.399031, 0.399031, 0.329817, 0.329817, 0.148094, 0.100762, 0.100762, 0.100762]"
CNS(=O)(=O)c1c2c(c(OC)c3c1OCO3)C[NH+](C)CC2,"[-0.154639, -0.489373, 1.237911, -0.676468, -0.65555, -0.297621, 0.087075, -0.093729, 0.155094, -0.169986, -0.131551, 0.023416, 0.196421, -0.245925, 0.220556, -0.236115, -0.061328, 0.037245, -0.242077, -0.032174, -0.198455, 0.106237, 0.106237, 0.106237, 0.366445, 0.111577, 0.111577, 0.111577, 0.096591, 0.096591, 0.12833, 0.12833, 0.346172, 0.144052, 0.144052, 0.144052, 0.123232, 0.123232, 0.116376, 0.116376]"
O=C1N=C2N(C(C)c3c(ccc(-c4c(C)nc(C)cc4)c3)N2)C1,"[-0.670955, 0.621183, -0.736177, 0.534814, -0.204129, 0.153089, -0.394645, -0.040762, 0.184001, -0.176985, -0.126525, 0.067959, -0.051733, 0.29184, -0.404551, -0.521349, 0.332584, -0.409218, -0.214286, -0.066661, -0.173893, -0.365625, -0.17467, 0.079794, 0.13015, 0.122241, 0.125382, 0.141312, 0.117465, 0.123716, 0.130891, 0.130582, 0.132618, 0.132008, 0.121238, 0.133492, 0.118038, 0.130345, 0.389497, 0.142814, 0.145113]"
CC(C)[NH+]1CCCCC(C(=O)[O-])C1c1ccco1,"[-0.398969, 0.208056, -0.398969, -0.090985, -0.029049, -0.151879, -0.121292, -0.140651, -0.162419, 0.701453, -0.833727, -0.800673, 0.028133, 0.139298, -0.218028, -0.198775, 0.028852, -0.165862, 0.132776, 0.132776, 0.132776, 0.068647, 0.132776, 0.132776, 0.132776, 0.313528, 0.116825, 0.116825, 0.095889, 0.095889, 0.076338, 0.076338, 0.085392, 0.085392, 0.106541, 0.117188, 0.170668, 0.152012, 0.131355]"
CC(C)c1cc2snc(CCC(=O)[O-])c2s1,"[-0.35871, 0.098465, -0.35871, 0.045145, -0.211182, 0.008659, 0.146387, -0.500919, 0.276466, -0.162815, -0.27196, 0.748311, -0.816494, -0.866241, -0.137405, 0.040572, 0.110665, 0.110665, 0.110665, 0.066578, 0.110665, 0.110665, 0.110665, 0.154423, 0.102435, 0.102435, 0.115283, 0.115283]"
S(=O)(=O)(N1C(=O)N[C@](c2ccccc2)(CCC)C1=O)C,"[1.326592, -0.609549, -0.609549, -0.451509, 0.711279, -0.65229, -0.478633, 0.126561, 0.031526, -0.135687, -0.090252, -0.103026, -0.090252, -0.135687, -0.197172, -0.0648, -0.321229, 0.530358, -0.509206, -0.585857, 0.388316, 0.113993, 0.111137, 0.109412, 0.111137, 0.113993, 0.099813, 0.099813, 0.071888, 0.071888, 0.101213, 0.101213, 0.101213, 0.237785, 0.237785, 0.237785]"
CC(C)(CC(N)=O)NC(=O)C1OCCc2ccccc21,"[-0.431628, 0.390564, -0.431628, -0.368483, 0.683466, -0.698628, -0.731145, -0.452788, 0.556333, -0.705767, 0.037735, -0.320312, 0.076529, -0.213542, 0.071173, -0.147684, -0.100499, -0.102738, -0.135612, -0.011752, 0.125815, 0.125815, 0.125815, 0.125815, 0.125815, 0.125815, 0.141064, 0.141064, 0.390846, 0.390846, 0.357396, 0.071694, 0.070906, 0.070906, 0.102998, 0.102998, 0.111764, 0.108949, 0.110243, 0.10984]"
CC(C(=O)NCc1nc2ccccc2s1)C(F)(F)F,"[-0.326676, -0.270208, 0.589853, -0.656812, -0.395609, -0.025623, 0.211201, -0.442995, 0.181061, -0.158731, -0.095647, -0.090335, -0.131615, -0.011737, 0.002519, 0.787848, -0.262821, -0.262821, -0.262821, 0.127253, 0.127253, 0.127253, 0.18572, 0.345806, 0.107022, 0.107022, 0.133219, 0.114012, 0.116782, 0.130628]"
c1coc(C[NH+]2CCC3(CC2)CC(c2cncnc2)c2ccccc23)c1,"[-0.203151, 0.027959, -0.173394, 0.173846, -0.12727, -0.006596, -0.030137, -0.211759, 0.119652, -0.205254, -0.034636, -0.213799, -0.03359, 0.008383, 0.093161, -0.431598, 0.263425, -0.430032, 0.110906, 0.025925, -0.145616, -0.104244, -0.106362, -0.143397, 0.002787, -0.232158, 0.150008, 0.131323, 0.151812, 0.151812, 0.333701, 0.112276, 0.112276, 0.106954, 0.106954, 0.106954, 0.106954, 0.112276, 0.112276, 0.092886, 0.092886, 0.084813, 0.114305, 0.095452, 0.114305, 0.111216, 0.107285, 0.106183, 0.122088, 0.169956]"
O=c1[nH]cc(C(F)(C(F)(F)F)C(F)(F)F)c(=O)[nH]1,"[-0.679716, 0.7265, -0.344383, 0.158537, -0.277152, -0.006624, -0.127925, 0.69435, -0.218889, -0.218889, -0.218889, 0.69435, -0.218889, -0.218889, -0.218889, 0.587121, -0.619198, -0.477336, 0.402369, 0.161987, 0.420453]"
CN1CN(C)C(c2ccncc2)=C1c1ccncc1,"[-0.227422, -0.186846, 0.076486, -0.186846, -0.227422, 0.009851, 0.108746, -0.178439, 0.114359, -0.441175, 0.114359, -0.178439, 0.009851, 0.108746, -0.178439, 0.114359, -0.441175, 0.114359, -0.178439, 0.103448, 0.103448, 0.103448, 0.070614, 0.070614, 0.103448, 0.103448, 0.103448, 0.129221, 0.09368, 0.09368, 0.129221, 0.129221, 0.09368, 0.09368, 0.129221]"
OCC1OC(O)(COC2(CO)OC(CO)C(O)C2O)C(O)C1O,"[-0.622152, 0.067707, 0.126382, -0.396564, 0.433507, -0.665801, -0.066128, -0.340442, 0.345379, 0.004776, -0.591403, -0.390676, 0.124208, 0.068283, -0.622152, 0.124208, -0.564243, 0.087386, -0.596709, 0.123002, -0.607883, 0.126382, -0.640006, 0.439344, 0.068932, 0.068932, 0.058034, 0.356485, 0.093682, 0.093682, 0.081472, 0.081472, 0.404494, 0.075892, 0.068932, 0.068932, 0.439344, 0.075892, 0.442043, 0.083691, 0.446252, 0.078886, 0.446466, 0.058034, 0.442043]"
S=C(SC1=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@H]2C1)N1CCCC1,"[-0.614663, 0.224639, -0.063809, -0.020354, -0.031545, 0.698564, -0.803127, -0.787845, -0.295442, 0.55261, -0.519256, -0.247418, 0.314901, -0.650531, -0.42343, 0.131964, -0.192281, 0.028447, -0.048452, -0.132474, -0.134052, -0.024868, 0.144363, 0.053809, 0.42695, 0.125981, 0.124524, 0.125579, 0.085696, 0.110361, 0.110226, 0.094175, 0.095086, 0.095335, 0.085933, 0.093342, 0.086113, 0.090258, 0.090692]"
Cc1nc(-c2nc3c(s2)C(O)C[NH2+]C3)c(C)[nH]1,"[-0.429787, 0.428995, -0.600963, 0.005695, 0.174008, -0.472405, 0.170229, -0.162554, 0.053867, 0.231819, -0.62684, -0.060217, -0.16497, -0.045056, 0.226782, -0.400871, -0.344449, 0.147735, 0.147735, 0.147735, 0.058833, 0.436965, 0.126355, 0.126355, 0.37042, 0.37042, 0.133817, 0.133817, 0.141148, 0.141148, 0.141148, 0.393085]"
CC(=O)C(O)C1OC(n2cnc3c(N)ncnc23)C2(O)C(C)(C)C12O,"[-0.492726, 0.530127, -0.536285, 0.062136, -0.528934, 0.062346, -0.35407, 0.230863, -0.135613, 0.164013, -0.470201, -0.040662, 0.45071, -0.636346, -0.580592, 0.292462, -0.550406, 0.291411, 0.111829, -0.544758, 0.084501, -0.365472, -0.365472, 0.150923, -0.565775, 0.167396, 0.167396, 0.167396, 0.089187, 0.430756, 0.088322, 0.078105, 0.136923, 0.389831, 0.389831, 0.088347, 0.442831, 0.117241, 0.117241, 0.117241, 0.117241, 0.117241, 0.117241, 0.396226]"
COCc1cccc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1,"[-0.135583, -0.289532, 0.02557, 0.079632, -0.101204, -0.076801, -0.083726, -0.107935, 1.218446, -0.660894, -0.660894, -0.583003, 0.210679, -0.275624, 0.363967, -0.42941, -0.42941, -0.340585, 0.363967, -0.42941, -0.42941, -0.275624, -0.133306, 0.094969, 0.094969, 0.094969, 0.075687, 0.075687, 0.117841, 0.128586, 0.126338, 0.358466, 0.056679, 0.115452, 0.115452, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.363934, 0.363934, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.115452, 0.115452, 0.136668]"
Cc1nn(C)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12,"[-0.394015, 0.260292, -0.410026, 0.14561, -0.240919, 0.258899, -0.431367, 0.131545, -0.19462, 0.567519, -0.604153, -0.415462, 0.24415, -0.174141, -0.147796, 0.137528, -0.156669, -0.147796, -0.174141, 0.169334, -0.047639, -0.186283, 0.135586, 0.135586, 0.135586, 0.129497, 0.129497, 0.129497, 0.115908, 0.350337, 0.13805, 0.136276, 0.136276, 0.13805]"
s1c2c(cccc2)cc1-c1c(NC(=O)C)sc2c1CC[NH2+]C2,"[-0.02548, 0.010888, 0.062624, -0.139623, -0.110059, -0.101104, -0.140822, -0.215654, 0.0476, -0.115368, 0.137951, -0.397193, 0.662786, -0.628391, -0.490655, 0.016385, -0.087831, 0.016876, -0.178935, 0.002906, -0.190821, -0.014399, 0.119904, 0.108243, 0.112219, 0.124756, 0.148947, 0.344437, 0.168178, 0.154373, 0.166957, 0.111176, 0.104449, 0.105962, 0.110802, 0.361068, 0.391412, 0.116425, 0.129011]"
Cc1nc2ccc(C(=O)[O-])cc2c2c1CC(C)S2,"[-0.405244, 0.319054, -0.541074, 0.223574, -0.168206, -0.079432, -0.0629, 0.692887, -0.825772, -0.820935, -0.118357, -0.014975, 0.022033, -0.046985, -0.172535, 0.114153, -0.374381, -0.113882, 0.133544, 0.133544, 0.133544, 0.118515, 0.109661, 0.107719, 0.103046, 0.103046, 0.07729, 0.117688, 0.117688, 0.117688]"
CCc1ncsc1C(=O)OCC1(C#N)CCOCC1,"[-0.31481, -0.135498, 0.275953, -0.388779, 0.036786, 0.129556, -0.264724, 0.625489, -0.583641, -0.276476, 0.011811, 0.0974, 0.335622, -0.53669, -0.217432, 0.07796, -0.346191, 0.07796, -0.217432, 0.103709, 0.103709, 0.103709, 0.101098, 0.101098, 0.178035, 0.104488, 0.104488, 0.11054, 0.11054, 0.06766, 0.06766, 0.06766, 0.06766, 0.11054, 0.11054]"
Clc1ccc(NC(=O)/C([N+](=O)[O-])=C2/NCCC2)cc1,"[-0.155826, 0.141558, -0.149719, -0.169956, 0.240907, -0.414203, 0.555204, -0.608429, -0.274995, 0.629624, -0.564431, -0.524527, 0.300268, -0.259964, 0.018754, -0.129156, -0.207137, -0.169956, -0.149719, 0.136107, 0.137852, 0.369463, 0.359353, 0.084138, 0.084138, 0.093568, 0.093568, 0.129778, 0.129778, 0.137852, 0.136107]"
Nc1cccc(I)c1Br,"[-0.686751, 0.277231, -0.216337, -0.060109, -0.177174, 0.031967, -0.098446, -0.05966, -0.092957, 0.353639, 0.353639, 0.135457, 0.115711, 0.123792]"
O=C([O])c1cc2c(cc1)CN(C1CCCCC1)[CH]N2,"[-0.820353, 0.694824, -0.821361, -0.050007, -0.180496, 0.169967, 0.013505, -0.131154, -0.099867, -0.049175, -0.071751, 0.110671, -0.186041, -0.118098, -0.129572, -0.118098, -0.186041, 0.221939, -0.289393, 0.1385, 0.133178, 0.11433, 0.10649, 0.10649, 0.083965, 0.087302, 0.087302, 0.073944, 0.073944, 0.071248, 0.071248, 0.073944, 0.073944, 0.087302, 0.087302, 0.185436, 0.384633]"
O=S(=O)(CCn1nnc(-c2ccccc2)n1)N1CCOCC1,"[-0.634788, 1.214788, -0.634788, -0.338413, -0.042096, 0.281529, -0.154316, -0.323835, 0.272405, 0.010769, -0.11126, -0.092801, -0.083929, -0.092801, -0.11126, -0.347213, -0.312495, -0.058761, 0.045167, -0.348782, 0.045167, -0.058761, 0.176844, 0.176844, 0.133184, 0.133184, 0.111231, 0.116005, 0.109757, 0.116005, 0.111231, 0.093395, 0.093395, 0.079654, 0.079654, 0.079654, 0.079654, 0.093395, 0.093395]"
CCc1nsc(NC2C3CCOC3C2(C)C)n1,"[-0.306524, -0.164538, 0.451447, -0.571232, 0.102845, 0.354125, -0.340908, 0.066269, -0.117971, -0.195483, 0.070007, -0.39148, 0.116329, 0.152592, -0.387477, -0.387477, -0.604731, 0.107295, 0.107295, 0.107295, 0.104702, 0.104702, 0.350114, 0.079413, 0.092104, 0.092396, 0.092396, 0.071041, 0.071041, 0.055028, 0.119898, 0.119898, 0.119898, 0.119898, 0.119898, 0.119898]"
CC([NH3+])Cn1ncc2ccc(O)c(I)c12,"[-0.402275, 0.243184, -0.4779, -0.119645, 0.119994, -0.335102, -0.054137, -0.042343, -0.078084, -0.252977, 0.324836, -0.542335, -0.174643, -0.049681, 0.082492, 0.128696, 0.128696, 0.128696, 0.065931, 0.400817, 0.400817, 0.400817, 0.105786, 0.105786, 0.142486, 0.12763, 0.153477, 0.46898]"
Cc1noc(C[NH2+]C2(CNC(=O)OC(C)(C)C)CCCCC2C)n1,"[-0.422013, 0.434078, -0.33578, -0.083903, 0.41766, -0.125716, -0.250379, 0.200595, -0.055076, -0.455182, 0.744735, -0.669681, -0.386463, 0.457679, -0.433103, -0.433103, -0.433103, -0.21918, -0.130007, -0.124854, -0.164086, -0.012645, -0.35091, -0.521062, 0.160617, 0.160617, 0.160617, 0.178162, 0.178162, 0.344455, 0.344455, 0.108285, 0.108285, 0.351779, 0.125344, 0.125344, 0.125344, 0.125344, 0.125344, 0.125344, 0.125344, 0.125344, 0.125344, 0.114686, 0.114686, 0.085495, 0.085495, 0.075441, 0.075441, 0.08223, 0.08223, 0.081202, 0.110356, 0.110356, 0.110356]"
COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1,"[-0.129493, -0.256079, 0.249703, -0.214424, -0.165432, 0.215475, -0.406121, 0.566358, -0.589171, -0.216711, -0.031653, 0.777298, -0.250814, -0.250814, -0.250814, -0.317579, 0.204756, -0.263805, 0.133374, -0.004251, -0.165432, -0.214424, 0.106049, 0.106049, 0.106049, 0.131468, 0.127958, 0.307141, 0.145305, 0.145305, 0.145305, 0.127958, 0.131468]"
O=C(Nc1ccc(C(F)(F)F)cc1)NC(F)(F)F,"[-0.656661, 0.748286, -0.442717, 0.271613, -0.199466, -0.072424, -0.171859, 0.770019, -0.26229, -0.26229, -0.26229, -0.072424, -0.199466, -0.665579, 0.95773, -0.270853, -0.270853, -0.270853, 0.375343, 0.140627, 0.128542, 0.128542, 0.140627, 0.418696]"
O=S1(=O)N=CN(c2cccc(C(F)(F)F)c2)c2ncccc21,"[-0.634506, 1.223352, -0.634506, -0.541565, 0.285407, -0.129847, 0.170702, -0.142605, -0.066684, -0.09063, -0.115169, 0.766963, -0.256979, -0.256979, -0.256979, -0.17013, 0.339622, -0.377877, 0.141284, -0.143264, -0.000692, -0.241823, 0.159664, 0.136785, 0.129009, 0.130624, 0.161355, 0.117891, 0.142618, 0.15496]"
O=C(O[C@@H]1[C@H]2C(C)=CC(=O)C[C@@]2(COC(=O)C)CC[C@@H]1C(C)C)C,"[-0.63349, 0.716386, -0.302443, 0.175729, -0.156258, 0.255898, -0.395281, -0.343642, 0.545301, -0.624778, -0.329588, 0.119913, -0.005972, -0.273883, 0.72362, -0.64912, -0.515547, -0.1819, -0.152698, -0.077876, 0.104171, -0.360883, -0.370812, -0.513639, 0.052862, 0.098703, 0.135067, 0.135067, 0.135067, 0.143778, 0.130942, 0.130942, 0.089003, 0.089003, 0.169935, 0.169935, 0.169935, 0.090299, 0.090299, 0.083684, 0.083684, 0.063422, 0.040496, 0.105275, 0.105275, 0.105275, 0.105275, 0.105275, 0.105275, 0.171005, 0.171005, 0.171005]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](O)[C@H]1/C=C/C#N,"[-0.333696, 0.23485, -0.135716, 0.277703, -0.518854, 0.284377, -0.585082, 0.453519, -0.628238, -0.042076, -0.478688, 0.157438, 0.089396, -0.582766, 0.156323, -0.597726, 0.115335, -0.053432, -0.176959, 0.379348, -0.540861, 0.084631, 0.086032, 0.383263, 0.383263, 0.142132, 0.078016, 0.459901, 0.081924, 0.419885, 0.075698, 0.146365, 0.184694]"
O=C([O-])C#CC1[NH2+]CCc2cc(C(F)(F)F)c(O)cc21,"[-0.801975, 0.781031, -0.798666, -0.226232, -0.060118, 0.129717, -0.208557, 0.001745, -0.194231, 0.035739, -0.115681, -0.268494, 0.795664, -0.266461, -0.267174, -0.254134, 0.348689, -0.52057, -0.284154, 0.045433, 0.172488, 0.370403, 0.370403, 0.114628, 0.114628, 0.111711, 0.111711, 0.13358, 0.467204, 0.161671]"
N#Cc1c(C(=O)[O-])nn(-c2nccn2-c2ccccc2)c1N,"[-0.609018, 0.392265, -0.229901, 0.071416, 0.681553, -0.80505, -0.762605, -0.374326, -0.049979, 0.339687, -0.523226, -0.006038, -0.092923, -0.063647, 0.161068, -0.169604, -0.077179, -0.099782, -0.077179, -0.169604, 0.388711, -0.622935, 0.135749, 0.163365, 0.134568, 0.117486, 0.11329, 0.117486, 0.134568, 0.390892, 0.390892]"
CSc1cccc(NC2=Nc3ccc(N)cc3OC2C)c1,"[-0.349829, -0.093647, 0.079634, -0.17546, -0.06296, -0.209682, 0.237702, -0.402751, 0.357288, -0.575074, 0.079451, -0.15101, -0.26737, 0.315082, -0.724689, -0.352995, 0.200538, -0.28867, 0.158404, -0.401993, -0.247892, 0.146357, 0.146357, 0.146357, 0.119712, 0.113871, 0.121869, 0.343587, 0.116046, 0.123191, 0.359943, 0.359943, 0.151439, 0.080813, 0.133595, 0.133595, 0.133595, 0.145652]"
O=C([O-])C(Nc1ccccc1Br)c1ccccc1F,"[-0.765139, 0.691169, -0.817602, 0.000893, -0.436518, 0.194095, -0.18681, -0.080583, -0.122895, -0.13364, 0.004787, -0.11329, -0.070468, -0.099771, -0.116416, -0.071083, -0.229014, 0.246925, -0.158561, 0.085398, 0.231249, 0.122234, 0.10878, 0.111447, 0.125735, 0.109034, 0.109831, 0.114946, 0.145266]"
CC(C)C1CC(CC(N)=O)(c2ccccc2)CCO1,"[-0.358762, 0.062921, -0.358762, 0.18945, -0.259957, 0.139772, -0.345072, 0.683798, -0.674047, -0.738702, 0.040144, -0.148963, -0.09228, -0.113543, -0.09228, -0.148963, -0.237874, 0.085412, -0.354218, 0.102063, 0.102063, 0.102063, 0.051747, 0.102063, 0.102063, 0.102063, 0.024395, 0.101268, 0.101268, 0.123964, 0.123964, 0.36593, 0.36593, 0.110676, 0.106899, 0.106618, 0.106899, 0.110676, 0.097734, 0.097734, 0.056923, 0.056923]"
[O-]C(=O)c1ncn2c1CN=C(c1ncccc1)c1c-2ccc(C#C)c1,"[-0.820103, 0.704622, -0.811096, -0.029356, -0.512749, 0.124363, -0.037939, 0.072456, -0.027655, -0.404661, 0.199915, 0.177992, -0.432914, 0.118118, -0.14548, -0.016245, -0.169252, -0.047345, 0.15558, -0.161234, -0.085735, 0.116947, -0.036099, -0.355392, -0.126347, 0.154459, 0.104775, 0.107516, 0.095771, 0.13096, 0.121863, 0.141925, 0.152105, 0.134514, 0.277956, 0.127766]"
CCCc1c(C(=O)[O-])cc(C(C)=O)n1Cc1ccccc1,"[-0.327243, -0.064787, -0.198886, 0.156479, -0.202277, 0.7258, -0.820194, -0.84512, -0.193337, -0.052726, 0.523502, -0.469817, -0.621403, -0.018673, -0.083294, 0.073616, -0.146597, -0.089857, -0.106815, -0.089857, -0.146597, 0.101806, 0.101806, 0.101806, 0.069903, 0.069903, 0.101226, 0.101226, 0.141314, 0.150227, 0.150227, 0.150227, 0.108641, 0.108641, 0.110986, 0.107231, 0.10469, 0.107231, 0.110986]"
CCc1nn(C)c(NC(=O)NCC2OCCc3ccccc32)c1C,"[-0.316876, -0.118348, 0.147707, -0.519829, 0.154529, -0.243551, 0.18122, -0.476845, 0.701864, -0.678621, -0.492101, -0.03282, 0.157197, -0.333462, 0.085421, -0.216338, 0.075784, -0.155946, -0.106599, -0.105439, -0.141759, -0.022515, -0.093099, -0.324774, 0.103639, 0.103639, 0.103639, 0.086754, 0.086754, 0.124615, 0.124615, 0.124615, 0.371149, 0.345603, 0.079477, 0.079477, 0.051828, 0.049954, 0.049954, 0.101887, 0.101887, 0.112752, 0.106631, 0.104796, 0.109693, 0.11728, 0.11728, 0.11728]"
O=C(NCc1ccccc1)C1C=C(O)[NH+]=C(N2CCOCC2)N1,"[-0.6585, 0.523701, -0.391735, -0.002633, 0.070652, -0.150327, -0.095267, -0.108132, -0.095267, -0.150327, 0.105235, -0.455792, 0.46632, -0.534633, -0.439253, 0.500616, -0.171237, -0.081764, 0.036031, -0.340238, 0.036031, -0.081764, -0.385741, 0.344184, 0.081691, 0.081691, 0.112504, 0.106945, 0.107103, 0.106945, 0.112504, 0.122166, 0.183686, 0.480894, 0.385047, 0.12068, 0.12068, 0.084738, 0.084738, 0.084738, 0.084738, 0.12068, 0.12068, 0.356986]"
n1c2c(NCCC[NH+](C)C)c3c(n(C)c-2c2c1cccc2)cccc3,"[-0.619689, 0.042148, 0.190782, -0.30186, 0.044218, -0.186639, -0.038484, 0.076364, -0.248846, -0.246126, -0.097063, 0.154913, -0.003057, -0.223851, 0.052328, -0.094283, 0.190219, -0.204756, -0.094179, -0.158488, -0.12789, -0.19217, -0.06996, -0.117462, -0.119351, 0.326415, 0.066519, 0.06659, 0.100531, 0.106144, 0.113639, 0.115272, 0.336748, 0.140514, 0.142721, 0.147536, 0.141702, 0.147349, 0.14139, 0.134278, 0.121952, 0.13177, 0.115216, 0.101942, 0.102762, 0.103447, 0.12771, 0.116333, 0.113013, 0.131688]"
O=C(OCCO)c1oc2ccccc2c1OCCO,"[-0.612728, 0.575616, -0.296276, 0.03833, 0.091145, -0.646235, -0.085821, -0.199908, 0.239965, -0.197735, -0.059795, -0.117761, -0.098937, -0.108751, 0.187857, -0.211441, 0.032621, 0.095183, -0.646748, 0.086861, 0.086861, 0.059952, 0.059952, 0.458929, 0.149035, 0.113341, 0.118158, 0.125946, 0.088923, 0.088923, 0.062805, 0.062805, 0.458929]"
CN(c1ccc(O)cc1)c1cccc2cccnc12,"[-0.210164, -0.155156, 0.145439, -0.160955, -0.229716, 0.3139, -0.592898, -0.229716, -0.160955, 0.113014, -0.185972, -0.082172, -0.129796, 0.039378, -0.129796, -0.152169, 0.091519, -0.351305, 0.118195, 0.093841, 0.093841, 0.093841, 0.121022, 0.134855, 0.476964, 0.134855, 0.121022, 0.119416, 0.112884, 0.117578, 0.117578, 0.125166, 0.08646]"
O=c1oc(C[C@@H](OC(=O)C)CCC)c(CO)c(OC)c1,"[-0.678052, 0.650175, -0.254019, 0.306766, -0.29897, 0.217422, -0.317716, 0.72147, -0.636581, -0.511196, -0.200879, -0.065717, -0.326355, -0.224772, 0.121105, -0.630474, 0.336217, -0.158487, -0.139906, -0.47119, 0.1366, 0.134882, 0.049839, 0.175479, 0.170301, 0.158537, 0.100192, 0.086585, 0.068236, 0.066785, 0.098342, 0.100765, 0.095085, 0.089136, 0.06079, 0.417213, 0.123683, 0.120822, 0.121523, 0.186365]"
Cc1nc2ccccc2nc1SCc1nnc(C2CC2)n1C1CC1,"[-0.407488, 0.286091, -0.41823, 0.16467, -0.163289, -0.084001, -0.079183, -0.168611, 0.170974, -0.351947, 0.125964, -0.046388, -0.234328, 0.314105, -0.409851, -0.412467, 0.299018, -0.093774, -0.206742, -0.206742, -0.103936, 0.093765, -0.246203, -0.246203, 0.140056, 0.140056, 0.140056, 0.122001, 0.116916, 0.116916, 0.128296, 0.14296, 0.14296, 0.11596, 0.120776, 0.120776, 0.120776, 0.120776, 0.100806, 0.133677, 0.133677, 0.133677, 0.133677]"
Cl/C=C(\P([O-])([O-])=O)CCOn1c2nc(N)[nH]c(=O)c2nc1,"[-0.169139, -0.092216, -0.159095, 1.285261, -0.873855, -0.870467, -0.882743, -0.138662, 0.058997, -0.171121, 0.081247, 0.222431, -0.530864, 0.562254, -0.693408, -0.47419, 0.519637, -0.563648, -0.111603, -0.364497, 0.069458, 0.035764, 0.097739, 0.033172, 0.097032, 0.043928, 0.264259, 0.325708, 0.283574, 0.115049]"
S=C1N=C(O)/C(=C/NC(c2ccccc2)C)C(=O)N1C1CC1,"[-0.749244, 0.465141, -0.614679, 0.55293, -0.484792, -0.335118, 0.199603, -0.226889, 0.148942, 0.03771, -0.144519, -0.0922, -0.100921, -0.090225, -0.146853, -0.385229, 0.528327, -0.56209, -0.176687, 0.107446, -0.247075, -0.244722, 0.485852, 0.154788, 0.290385, 0.0954, 0.117886, 0.110411, 0.108637, 0.109461, 0.113886, 0.125096, 0.123922, 0.127933, 0.08464, 0.13105, 0.123643, 0.131368, 0.126787]"
O=c1[nH]c2c(n3c1ncc3)C1(c3c-2cccc3)CCCC1,"[-0.677574, 0.497801, -0.329088, 0.113952, -0.015926, 0.065137, 0.114562, -0.494817, 0.019328, -0.108943, 0.086088, 0.022014, -0.019199, -0.128067, -0.105898, -0.097113, -0.129663, -0.168549, -0.114114, -0.114114, -0.168549, 0.378198, 0.138883, 0.160616, 0.12334, 0.11051, 0.108762, 0.114822, 0.084012, 0.084012, 0.070388, 0.070388, 0.070388, 0.070388, 0.084012, 0.084012]"
Cc1c(C(C)(C)C[NH3+])c2cccc(Cl)c2n1C,"[-0.387961, 0.168678, -0.185325, 0.203111, -0.398354, -0.398354, -0.019092, -0.430633, -0.01505, -0.150009, -0.115315, -0.192809, 0.075011, -0.128013, 0.030627, -0.008879, -0.22517, 0.132873, 0.132873, 0.132873, 0.118526, 0.118526, 0.118526, 0.118526, 0.118526, 0.118526, 0.098631, 0.098631, 0.392149, 0.392149, 0.392149, 0.110704, 0.111064, 0.125708, 0.115525, 0.115525, 0.115525]"
NS(=O)(=O)c1cc(Br)cnc1Cl,"[-0.809282, 1.281182, -0.640881, -0.640881, -0.199387, -0.052444, 0.068175, -0.084006, 0.096621, -0.358547, 0.29889, -0.085176, 0.407365, 0.407365, 0.17125, 0.139753]"
COC(=O)C1([NH2+]CC(F)(F)F)CCCCC1C,"[-0.138571, -0.200711, 0.551891, -0.547186, 0.099499, -0.222316, -0.238615, 0.778304, -0.239486, -0.247014, -0.248832, -0.207427, -0.11559, -0.117013, -0.156691, 0.008083, -0.366443, 0.119453, 0.117228, 0.130021, 0.360469, 0.354703, 0.186781, 0.192541, 0.1095, 0.125182, 0.066837, 0.083004, 0.07152, 0.068219, 0.080152, 0.084968, 0.103794, 0.112804, 0.1252, 0.115743]"
COc1cccc(-c2nn(C)c3c2C(=O)CC(C)C3)c1OC,"[-0.128557, -0.209064, 0.158587, -0.221241, -0.080856, -0.162147, -0.044125, 0.200883, -0.443308, 0.195727, -0.252232, 0.154971, -0.268088, 0.523, -0.607929, -0.299646, 0.109705, -0.363389, -0.231723, 0.100641, -0.251522, -0.123998, 0.114325, 0.104785, 0.101645, 0.132702, 0.115586, 0.118611, 0.140849, 0.134884, 0.128746, 0.127395, 0.113956, 0.057512, 0.109254, 0.109857, 0.1105, 0.113938, 0.118027, 0.10566, 0.091724, 0.094356]"
Cc1nn(Cc2occc2C[NH2+]C(C)C)c(C)c1C,"[-0.374898, 0.201825, -0.526578, 0.113638, -0.125138, 0.150872, -0.172819, 0.032351, -0.253246, -0.062147, -0.026082, -0.219881, 0.238051, -0.399705, -0.399705, 0.118096, -0.381533, -0.083143, -0.326473, 0.127815, 0.127815, 0.127815, 0.134058, 0.134058, 0.134742, 0.166473, 0.121786, 0.121786, 0.348803, 0.348803, 0.08423, 0.127891, 0.127891, 0.127891, 0.127891, 0.127891, 0.127891, 0.135777, 0.135777, 0.135777, 0.114551, 0.114551, 0.114551]"
Oc1ccccc1SCc1c[nH+]c2ccccn12,"[-0.505423, 0.293418, -0.247016, -0.072496, -0.139775, -0.120515, -0.06288, -0.124696, -0.209481, 0.104169, -0.043072, -0.251949, 0.312223, -0.203113, -0.027084, -0.138233, 0.027315, -0.014315, 0.457647, 0.140525, 0.108737, 0.109896, 0.114721, 0.141528, 0.141528, 0.193869, 0.400858, 0.178179, 0.137525, 0.150229, 0.147681]"
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1C(N)=O,"[-0.678608, 0.606901, -0.67032, 0.012902, -0.463413, 0.153375, -0.059728, 0.207902, -0.359515, 0.125735, 0.064362, -0.618396, 0.125735, -0.612576, 0.134329, -0.610211, -0.04652, 0.601423, -0.65439, -0.673641, 0.396655, 0.396655, 0.128064, 0.085818, 0.069625, 0.065929, 0.065929, 0.439103, 0.069625, 0.442268, 0.08077, 0.445821, 0.364196, 0.364196]"
N#Cc1cnn(-c2nn3c(c2Cl)CCCC3)c1N,"[-0.593093, 0.378044, -0.22771, 0.04131, -0.394581, -0.006888, 0.18492, -0.457696, 0.164767, 0.102037, -0.099689, -0.051191, -0.178259, -0.116579, -0.147827, -0.044858, 0.376686, -0.630141, 0.161284, 0.106359, 0.106359, 0.08544, 0.08544, 0.092455, 0.092455, 0.096575, 0.096575, 0.388904, 0.388904]"
s1c2c(cc1)CC[N@@H+](CC=C)[C@H]2c1ccccc1,"[0.066906, -0.100124, 0.052302, -0.170256, -0.187949, -0.172095, -0.03525, -0.035837, -0.044967, -0.064822, -0.301094, 0.055331, 0.028205, -0.130137, -0.089778, -0.091546, -0.087087, -0.138201, 0.14116, 0.165593, 0.119551, 0.108121, 0.113521, 0.107674, 0.339796, 0.111746, 0.127893, 0.120053, 0.145168, 0.140261, 0.139719, 0.111021, 0.111757, 0.111216, 0.109916, 0.122232]"
s1c(-c2[n+](=O)c3c(n(O)c2C#N)cc(C)c(C)c3)ccc1,"[0.096716, -0.086094, 0.049981, 0.335443, -0.355876, 0.061844, 0.116709, 0.219589, -0.373348, 0.091503, 0.260476, -0.329209, -0.214743, 0.176558, -0.383398, 0.160006, -0.378878, -0.184868, -0.11391, -0.113362, -0.158671, 0.475552, 0.170108, 0.142452, 0.140644, 0.14288, 0.140102, 0.137899, 0.139835, 0.157389, 0.152479, 0.144687, 0.179503]"
COC(=O)c1cccc(N)c1I,"[-0.122752, -0.249241, 0.61354, -0.602413, -0.079308, -0.157961, -0.064853, -0.205198, 0.286757, -0.694508, -0.101563, -0.059136, 0.116218, 0.116218, 0.116218, 0.128343, 0.11775, 0.137456, 0.352216, 0.352216]"
Clc1c(O)cc2c(c1)CC[N@@H+](C)C[C@H]2c1cc(N=C=S)ccc1,"[-0.111508, 0.009887, 0.265907, -0.531651, -0.251977, 0.037861, 0.039982, -0.195388, -0.18907, -0.047907, 0.070288, -0.254455, -0.081434, -0.078403, 0.100949, -0.230519, 0.246612, -0.170218, 0.255495, -0.323656, -0.18723, -0.067483, -0.146981, 0.444758, 0.132188, 0.137482, 0.116534, 0.108853, 0.119996, 0.115556, 0.336002, 0.141354, 0.142582, 0.148348, 0.121383, 0.123109, 0.118378, 0.15087, 0.139496, 0.120151, 0.123858]"
S=c1[nH]cnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12,"[-0.761633, 0.333094, -0.254998, 0.260542, -0.454963, 0.289531, -0.086515, 0.22902, -0.330268, 0.087286, 0.065078, -0.618389, 0.136071, -0.577205, 0.10198, -0.601012, -0.017914, -0.208234, -0.118793, 0.381788, 0.139191, 0.081633, 0.064016, 0.082686, 0.065651, 0.425996, 0.071726, 0.452629, 0.067429, 0.413049, 0.140869, 0.140659]"
S(=O)(=O)(c1cc2oc3c(c2cc1)CC[NH2+]C3(C)C)c1ccccc1,"[1.085657, -0.64791, -0.655046, -0.105736, -0.178429, 0.204938, -0.177873, 0.103236, -0.06258, -0.013821, -0.103874, -0.10422, -0.158868, -0.0004, -0.242931, 0.295326, -0.428486, -0.424726, -0.120759, -0.085507, -0.085348, -0.059634, -0.085221, -0.079066, 0.169597, 0.140459, 0.124702, 0.1096, 0.122766, 0.117268, 0.113675, 0.365472, 0.375588, 0.148102, 0.134515, 0.149005, 0.141944, 0.144082, 0.145928, 0.130355, 0.126603, 0.118401, 0.125508, 0.127705]"
O=C(CC1CCC1)Nc1nccn1Cc1ccc(Br)cc1,"[-0.669673, 0.639172, -0.321327, 0.072267, -0.171233, -0.129317, -0.176183, -0.489296, 0.413042, -0.585438, -0.029525, -0.119471, -0.027524, -0.068908, 0.071337, -0.116793, -0.141206, 0.114315, -0.14912, -0.13826, -0.124116, 0.128843, 0.124036, 0.049121, 0.079414, 0.076762, 0.07215, 0.070825, 0.077593, 0.075216, 0.380247, 0.129519, 0.142301, 0.107294, 0.111958, 0.12669, 0.13539, 0.133354, 0.126543]"
CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc24)CCC13,"[-0.479927, 0.617029, -0.698363, -0.192373, -0.045852, -0.055066, -0.03954, 0.127215, -0.153874, 0.394629, -0.685218, -0.112556, -0.158667, 0.152843, -0.373724, -0.121864, -0.185816, 0.148369, -0.124321, -0.179334, 0.074369, 0.158283, 0.158283, 0.158283, 0.10197, 0.10197, 0.108023, 0.108023, 0.109628, 0.121009, 0.121009, 0.121009, 0.122062, 0.134282, 0.090587, 0.090587, 0.100822, 0.100822, 0.08539]"
S1C(OCC)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.150447, 0.137128, -0.256164, 0.125085, -0.367315, -0.099336, 0.698139, -0.770375, -0.82124, -0.243637, 0.551583, -0.519199, -0.244073, 0.308504, -0.636988, -0.40591, 0.091101, 0.06714, 0.061318, 0.122888, 0.120102, 0.114948, 0.147735, 0.045796, 0.43663, 0.120919, 0.125289, 0.121452, 0.118928]"
Clc1nc(C(=[NH2+])N)c(N)nc1NCC(=O)OCc1ccccc1,"[-0.099341, 0.113661, -0.34362, -0.080199, 0.554788, -0.631025, -0.624028, 0.421276, -0.658083, -0.535812, 0.324947, -0.317704, -0.150804, 0.614612, -0.604877, -0.296351, 0.030121, 0.059629, -0.14479, -0.095143, -0.10283, -0.092949, -0.147083, 0.421467, 0.418281, 0.423778, 0.404517, 0.390635, 0.375869, 0.353551, 0.162494, 0.119426, 0.08779, 0.089964, 0.116566, 0.109275, 0.108619, 0.108469, 0.114906]"
CC(=O)C1C(=O)N(S(=O)(=O)c2ccccc2)CC1c1ccccc1,"[-0.484536, 0.603474, -0.537275, -0.265526, 0.574848, -0.599787, -0.337162, 1.180036, -0.599132, -0.599132, -0.134431, -0.067961, -0.081391, -0.037814, -0.081391, -0.067961, -0.041122, -0.026462, 0.07223, -0.151294, -0.091978, -0.112045, -0.091978, -0.151294, 0.157982, 0.157982, 0.157982, 0.178021, 0.13827, 0.12979, 0.122464, 0.12979, 0.13827, 0.092772, 0.092772, 0.086472, 0.110653, 0.108664, 0.107886, 0.108664, 0.110653]"
CC(C)(C)OC(=O)N1CCC(C(O)CC#N)CC1,"[-0.430405, 0.456114, -0.430405, -0.430405, -0.365372, 0.688136, -0.694818, -0.21247, -0.009813, -0.177468, -0.028628, 0.239289, -0.623292, -0.275092, 0.407185, -0.569807, -0.177468, -0.009813, 0.124308, 0.124308, 0.124308, 0.124308, 0.124308, 0.124308, 0.124308, 0.124308, 0.124308, 0.074189, 0.074189, 0.087792, 0.087792, 0.069836, 0.049356, 0.432488, 0.163076, 0.163076, 0.087792, 0.087792, 0.074189, 0.074189]"
O=C([O-])C(c1cccc(Cl)c1)C1CCC[NH2+]C1,"[-0.853318, 0.709862, -0.782945, -0.183885, 0.116403, -0.150204, -0.060709, -0.177196, 0.167038, -0.157211, -0.221424, 0.009354, -0.160254, -0.148557, -0.005587, -0.210031, -0.039856, 0.090698, 0.109789, 0.113427, 0.132074, 0.135153, 0.06915, 0.076509, 0.076509, 0.089999, 0.089999, 0.098438, 0.098438, 0.380269, 0.380269, 0.103898, 0.103898]"
COC(=O)c1c(C(F)(F)F)cnc(N)c1Cl,"[-0.131865, -0.241237, 0.587125, -0.559518, -0.045083, -0.254518, 0.771795, -0.250802, -0.250802, -0.250802, 0.132131, -0.465978, 0.42611, -0.625605, -0.028326, -0.057806, 0.12193, 0.12193, 0.12193, 0.113526, 0.382934, 0.382934]"
Cc1nc(N)nc(N)c1-c1ccc(N)c(Cl)c1,"[-0.400383, 0.356029, -0.677763, 0.625894, -0.731198, -0.683418, 0.476845, -0.655898, -0.251761, 0.078735, -0.132809, -0.208035, 0.238143, -0.699849, 0.031218, -0.133144, -0.198862, 0.13123, 0.13123, 0.13123, 0.380887, 0.380887, 0.368535, 0.368535, 0.110558, 0.132283, 0.349845, 0.349845, 0.13119]"
[NH3+]Cc1cc(C(F)(F)F)ccc1Sc1nncs1,"[-0.425728, 0.00138, 0.052771, -0.12664, -0.111422, 0.762186, -0.251547, -0.25717, -0.252608, -0.072954, -0.103417, 0.024992, -0.029772, 0.088444, -0.203194, -0.244617, 0.005076, 0.121848, 0.390168, 0.390168, 0.390168, 0.10637, 0.10637, 0.153209, 0.146122, 0.140596, 0.1992]"
CC(C)OC(=O)C(C)N1CC(C)(C)Oc2cccc(N)c21,"[-0.407214, 0.307951, -0.407214, -0.314404, 0.60194, -0.5928, 0.018278, -0.372726, -0.189061, -0.118375, 0.373436, -0.43148, -0.43148, -0.32673, 0.207424, -0.274795, -0.0828, -0.264997, 0.249474, -0.681382, -0.064488, 0.125701, 0.125701, 0.125701, 0.045281, 0.125701, 0.125701, 0.125701, 0.094703, 0.123741, 0.123741, 0.123741, 0.089951, 0.089951, 0.12552, 0.12552, 0.12552, 0.12552, 0.12552, 0.12552, 0.127565, 0.109059, 0.124416, 0.320986, 0.320986]"
COC(=O)c1cn2c3c(sc2n1)C(=O)CCC3,"[-0.129842, -0.243904, 0.590295, -0.608623, 0.01063, -0.072168, -0.006696, 0.223296, -0.21709, 0.086521, 0.244237, -0.489479, 0.516164, -0.577567, -0.261493, -0.09647, -0.199636, 0.115514, 0.115514, 0.115514, 0.184571, 0.129599, 0.129599, 0.089372, 0.089372, 0.131386, 0.131386]"
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)NC(C)(C#N)C1CC1,"[-0.418318, 0.349802, -0.417346, -0.093569, 0.369138, -0.416791, -0.417053, -0.411434, 0.550402, -0.663048, -0.181363, -0.159946, 0.569737, -0.59159, -0.45875, 0.285872, -0.412256, 0.320511, -0.523543, -0.091931, -0.230977, -0.230305, 0.146615, 0.160416, 0.159116, 0.121389, 0.126331, 0.117814, 0.131501, 0.119904, 0.124849, 0.135035, 0.112139, 0.121649, 0.149657, 0.157606, 0.372911, 0.142967, 0.151404, 0.137311, 0.113707, 0.11615, 0.120796, 0.120012, 0.113479]"
CC(=O)n1c(SCC(=O)c2cc(C)on2)nc2ccccc12,"[-0.497538, 0.66015, -0.564873, -0.190917, 0.288494, -0.008074, -0.297221, 0.502037, -0.470136, 0.089487, -0.328482, 0.330125, -0.420061, -0.066626, -0.255434, -0.494416, 0.156742, -0.161057, -0.101912, -0.100322, -0.174506, 0.106587, 0.18524, 0.164609, 0.185403, 0.156804, 0.17172, 0.191868, 0.157668, 0.152481, 0.152742, 0.129342, 0.110229, 0.114317, 0.125532]"
Cn1nnnc1SCc1cc2ccccc2nc1Cl,"[-0.261097, 0.168361, -0.187619, -0.126868, -0.350443, 0.186088, -0.014955, -0.17626, 0.017424, -0.098456, 0.027382, -0.128972, -0.095322, -0.062615, -0.174133, 0.228407, -0.462974, 0.278716, -0.118403, 0.149072, 0.149072, 0.149072, 0.135013, 0.135013, 0.149523, 0.125411, 0.117002, 0.116372, 0.126187]"
Clc1c(SCC2=NNC(=O)[C]2[CH]N(C)C)cc(C)c(Cl)c1,"[-0.095017, 0.123626, -0.003771, -0.139585, -0.200752, 0.188056, -0.430433, -0.261898, 0.49987, -0.71428, -0.280508, 0.097641, 0.099077, -0.239097, -0.239097, -0.149694, 0.102189, -0.37244, 0.109651, -0.097462, -0.22258, 0.145941, 0.145941, 0.364765, 0.141196, 0.125187, 0.125187, 0.125187, 0.125187, 0.125187, 0.125187, 0.135166, 0.126468, 0.126468, 0.126468, 0.162971]"
O=C(c1occc1)C(O)(c1occc1)Cn1ncnc1,"[-0.482038, 0.332734, 0.059314, -0.144446, 0.095988, -0.19457, -0.133983, 0.186681, -0.587618, 0.100426, -0.156125, 0.019756, -0.193166, -0.210815, -0.146291, 0.183891, -0.4075, 0.175323, -0.517939, 0.124782, 0.150087, 0.166067, 0.159843, 0.423656, 0.140453, 0.153681, 0.163901, 0.140129, 0.115328, 0.144962, 0.137489]"
FC(F)(Oc1cccnc1)c1nc2ccccc2s1,"[-0.228576, 0.703491, -0.228576, -0.361717, 0.241094, -0.164161, -0.110492, 0.079614, -0.398271, 0.005894, 0.01199, -0.368172, 0.184394, -0.15013, -0.093811, -0.083913, -0.12477, -0.011627, 0.074947, 0.15677, 0.137593, 0.095641, 0.124843, 0.135254, 0.118672, 0.119973, 0.134046]"
CCS(=O)(=O)N(C(C)=O)c1ccc(OC(C)=O)cc1C,"[-0.29955, -0.281834, 1.231125, -0.626761, -0.626761, -0.38786, 0.65834, -0.491741, -0.630392, 0.099381, -0.129191, -0.195186, 0.27527, -0.300977, 0.739637, -0.516624, -0.613334, -0.252209, 0.122891, -0.379042, 0.122033, 0.122033, 0.122033, 0.183693, 0.183693, 0.170699, 0.170699, 0.170699, 0.140815, 0.146107, 0.173404, 0.173404, 0.173404, 0.158317, 0.131263, 0.131263, 0.131263]"
CCC(OC(=O)c1ncn(-c2ccccc2)n1)c1ccc(F)cc1,"[-0.314239, -0.142763, 0.166971, -0.289647, 0.578038, -0.58775, 0.16836, -0.449905, 0.125665, 0.150554, 0.139274, -0.172823, -0.075275, -0.100642, -0.075275, -0.172823, -0.324213, 0.017425, -0.102571, -0.228397, 0.297456, -0.171704, -0.228397, -0.102571, 0.1042, 0.1042, 0.1042, 0.088429, 0.088429, 0.069666, 0.17955, 0.135931, 0.119368, 0.114278, 0.119368, 0.135931, 0.119148, 0.146705, 0.146705, 0.119148]"
C=CCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1,"[-0.365733, -0.025146, -0.158019, -0.004201, -0.344288, 0.233085, -0.390739, -0.390739, 1.148093, -0.645586, -0.645586, -0.135219, -0.069737, -0.151325, 0.192568, -0.385254, -0.151325, -0.069737, 0.136966, 0.136966, 0.094888, 0.088372, 0.088372, 0.083233, 0.083233, 0.049052, 0.119023, 0.119023, 0.119023, 0.119023, 0.119023, 0.119023, 0.121982, 0.128616, 0.127491, 0.127491, 0.127491, 0.128616, 0.121982]"
S1(=O)(=O)C=C[C@@H](N(c2ccc(F)cc2)C(=O)C(C)C)C1,"[1.212732, -0.682621, -0.682621, -0.306612, -0.041084, 0.148718, -0.235184, 0.133772, -0.128717, -0.211569, 0.302035, -0.167695, -0.211569, -0.128717, 0.528363, -0.640761, -0.005408, -0.344332, -0.344332, -0.383398, 0.222726, 0.163614, 0.102663, 0.137387, 0.15267, 0.15267, 0.137387, 0.073065, 0.112316, 0.112316, 0.112316, 0.112316, 0.112316, 0.112316, 0.186465, 0.186465]"
[NH3+]CC1CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)N1,"[-0.43975, -0.010054, 0.14212, -0.082839, -0.295261, 0.266626, -0.288708, 0.200092, -0.126308, -0.274173, 0.200092, -0.126308, -0.288708, 1.296318, -0.607569, -0.607569, -0.564511, 0.402409, 0.402409, 0.402409, 0.125611, 0.125611, 0.085772, 0.115038, 0.115038, 0.145902, 0.158568, 0.145902, 0.38184]"
ClC[C@H](NC#N)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.177055, -0.115563, 0.15599, -0.407453, 0.512279, -0.679127, -0.213195, 0.560693, -0.608167, -0.463108, 0.656145, -0.602203, -0.202441, 0.304425, -0.372327, 0.101904, 0.081399, -0.645182, 0.22897, -0.656752, -0.279775, 0.071792, 0.120193, 0.142486, 0.119403, 0.327193, 0.402029, 0.100026, 0.067406, 0.059144, 0.066401, 0.436946, 0.047733, 0.442091, 0.123028, 0.121255, 0.173418]"
Fc1c(-n2nnc(C=O)n2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.142895, 0.279604, -0.012474, 0.281337, -0.094593, -0.275602, 0.192048, 0.323332, -0.439014, -0.292261, -0.102587, -0.195064, 0.254161, -0.195406, 0.69373, -0.627266, -0.334619, 0.180715, -0.055746, -0.406201, 0.665685, -0.751296, -0.494875, -0.091911, -0.31609, 0.10526, 0.141745, 0.151457, 0.087088, 0.107185, 0.115546, 0.350103, 0.164632, 0.167073, 0.155258, 0.122477, 0.118843, 0.170622]"
[O]N1[C](c2occc2)C(C)(C)N(O)[C@]1(/C(=N/O)C)C,"[-0.595527, 0.264348, -0.018594, 0.166852, -0.172883, 0.054864, -0.193309, -0.205748, 0.253749, -0.410239, -0.410239, -0.121974, -0.435872, 0.19088, 0.174525, -0.199746, -0.434326, -0.401772, -0.416603, 0.139713, 0.157925, 0.171057, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.420525, 0.449927, 0.139275, 0.139275, 0.139275, 0.131844, 0.131844, 0.131844]"
CC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)c(=O)oc2ccccc12,"[-0.504465, 0.520073, -0.476946, 0.06754, -0.31433, 1.114029, -0.629468, -0.629468, -0.147601, -0.066465, -0.147878, 0.204917, -0.389352, -0.147878, -0.066465, 0.629535, -0.585083, -0.23711, 0.279358, -0.207558, -0.0212, -0.10834, -0.090981, -0.057447, 0.171886, 0.171886, 0.171886, 0.133922, 0.135965, 0.131577, 0.131577, 0.131577, 0.135965, 0.133922, 0.16159, 0.130849, 0.130363, 0.13962]"
Nc1nn(C(=O)CC2CCCO2)cc1-c1cccc(Cl)c1,"[-0.678138, 0.395485, -0.534875, 0.048571, 0.56727, -0.58875, -0.367464, 0.240295, -0.190701, -0.153052, 0.07689, -0.388304, -0.071579, -0.126154, 0.114374, -0.1533, -0.065564, -0.1762, 0.163968, -0.151027, -0.20814, 0.374464, 0.374464, 0.156169, 0.156169, 0.043017, 0.092355, 0.092355, 0.084463, 0.084463, 0.056592, 0.056592, 0.167283, 0.118901, 0.118501, 0.138378, 0.132227]"
COCOC1C=C(C2(O)CC3C(C)=C(OC)C2CC3(C)C)OCC1,"[-0.121672, -0.328388, 0.217929, -0.376502, 0.232514, -0.361631, 0.190231, 0.281757, -0.660232, -0.248994, -0.048345, 0.008332, -0.347293, 0.122047, -0.280712, -0.123407, -0.141124, -0.204855, 0.208929, -0.385982, -0.385982, -0.248287, 0.078517, -0.245795, 0.09734, 0.09734, 0.09734, 0.058072, 0.058072, 0.043001, 0.141917, 0.409005, 0.095749, 0.095749, 0.075764, 0.114411, 0.114411, 0.114411, 0.099282, 0.099282, 0.099282, 0.087398, 0.085059, 0.085059, 0.105195, 0.105195, 0.105195, 0.105195, 0.105195, 0.105195, 0.076952, 0.076952, 0.107964, 0.107964]"
Cc1csc(N(C)C(=O)c2cnc3n2CCCC3)n1,"[-0.390611, 0.292962, -0.31783, 0.047168, 0.281762, -0.115135, -0.209024, 0.48085, -0.566355, -0.072759, -0.000494, -0.563903, 0.327889, -0.016364, -0.024507, -0.154335, -0.115524, -0.21651, -0.509647, 0.129615, 0.129615, 0.129615, 0.178396, 0.122436, 0.122436, 0.122436, 0.139575, 0.090332, 0.090332, 0.093468, 0.093468, 0.08449, 0.08449, 0.115831, 0.115831]"
O=c1ccn(C(c2ccccc2)c2ccccc2)c(=O)[nH]1,"[-0.681506, 0.62596, -0.367851, 0.125193, -0.175299, 0.044816, 0.041532, -0.138676, -0.088004, -0.103434, -0.088004, -0.138676, 0.041532, -0.138676, -0.088004, -0.103434, -0.088004, -0.138676, 0.671569, -0.661331, -0.466447, 0.17287, 0.139764, 0.095794, 0.111671, 0.109717, 0.109364, 0.109717, 0.111671, 0.111671, 0.109717, 0.109364, 0.109717, 0.111671, 0.402719]"
[O-][N+](=O)c1c(N2N=C3C(=CC(C)(C)OC3)C(C#N)=C2N)cccc1,"[-0.384444, 0.603086, -0.410667, -0.007429, 0.115716, -0.043418, -0.298295, 0.183399, 0.021075, -0.276344, 0.400243, -0.428383, -0.428383, -0.368926, 0.008137, -0.243826, 0.36915, -0.607438, 0.385142, -0.62798, -0.141309, -0.046902, -0.071821, -0.110365, 0.129147, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.091074, 0.091074, 0.387481, 0.387481, 0.15522, 0.131347, 0.133055, 0.151647]"
COC(=O)c1ccccc1Oc1nc(OC)c(Cl)c(OC)n1,"[-0.128673, -0.24412, 0.598523, -0.55294, -0.169285, -0.069663, -0.109953, -0.037803, -0.199215, 0.271897, -0.288639, 0.61845, -0.581291, 0.431376, -0.210209, -0.120528, -0.200216, -0.073027, 0.431376, -0.210209, -0.120528, -0.581291, 0.112838, 0.112838, 0.112838, 0.124736, 0.121626, 0.121494, 0.154965, 0.114106, 0.114106, 0.114106, 0.114106, 0.114106, 0.114106]"
CC(=O)c1ccc(CCNC(=O)OC(C)(C)C)[nH]c1=O,"[-0.465368, 0.571981, -0.620238, -0.255797, 0.03203, -0.2742, 0.325469, -0.253387, 0.059383, -0.4745, 0.746619, -0.684154, -0.390512, 0.456933, -0.432991, -0.432991, -0.432991, -0.3615, 0.554588, -0.676879, 0.148869, 0.148869, 0.148869, 0.12908, 0.15309, 0.126631, 0.126631, 0.075611, 0.075611, 0.360693, 0.125098, 0.125098, 0.125098, 0.125098, 0.125098, 0.125098, 0.125098, 0.125098, 0.125098, 0.388671]"
O=C1Nc2c(cccc2)Nc2n3c(nnc3C)nc(C)c21,"[-0.631506, 0.592017, -0.413095, 0.1469, 0.132854, -0.176859, -0.098421, -0.09738, -0.184695, -0.364237, 0.400716, -0.185618, 0.455437, -0.448946, -0.355588, 0.379468, -0.447811, -0.527502, 0.40255, -0.409772, -0.319771, 0.377561, 0.137732, 0.11546, 0.11546, 0.143886, 0.334103, 0.167357, 0.167357, 0.167357, 0.141663, 0.141663, 0.141663]"
S(C1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC=C,"[-0.04968, 0.401456, -0.650692, 0.2899, 0.085357, -0.265146, 0.146507, -0.641677, 0.12559, -0.610206, 0.100788, 0.057116, -0.63119, -0.377253, -0.141141, -0.024655, -0.320132, 0.070549, 0.100721, 0.078265, 0.436259, 0.075101, 0.439583, 0.080496, 0.069917, 0.069917, 0.440354, 0.125262, 0.125262, 0.105818, 0.143778, 0.143778]"
CCC1CCCCN1C1=Nc2ccc(N)cc2OC1,"[-0.328182, -0.137325, 0.110065, -0.175407, -0.122886, -0.143922, -0.011078, -0.150673, 0.321175, -0.576378, 0.077748, -0.164259, -0.268979, 0.30353, -0.725693, -0.352888, 0.190988, -0.250467, -0.02358, 0.103346, 0.103346, 0.103346, 0.078373, 0.078373, 0.053031, 0.086362, 0.086362, 0.071269, 0.071269, 0.081769, 0.081769, 0.068305, 0.068305, 0.117231, 0.123267, 0.34965, 0.34965, 0.149894, 0.101645, 0.101645]"
N#CC(C#N)CN(C1=NCCO1)c1cccc2c1CCCC2,"[-0.461599, 0.339618, -0.070146, 0.339618, -0.461599, -0.043577, -0.21281, 0.52042, -0.626235, 0.010173, 0.056416, -0.31384, 0.105375, -0.189274, -0.086849, -0.162205, 0.074211, -0.01197, -0.152692, -0.112262, -0.113015, -0.164368, 0.196641, 0.12331, 0.12331, 0.082531, 0.082531, 0.082636, 0.082636, 0.127969, 0.108991, 0.11119, 0.086726, 0.086726, 0.068782, 0.068782, 0.06632, 0.06632, 0.085603, 0.085603]"
COC(=O)c1cc(C(C)=O)n2c1ccc1ccccc21,"[-0.126172, -0.239029, 0.614125, -0.645885, -0.216856, -0.171247, -0.024174, 0.538098, -0.495661, -0.562329, -0.00392, 0.165636, -0.164106, -0.104768, 0.025519, -0.122705, -0.10445, -0.066178, -0.179065, 0.135207, 0.109634, 0.109634, 0.109634, 0.158693, 0.164177, 0.164177, 0.164177, 0.138824, 0.13393, 0.125952, 0.118176, 0.122887, 0.128068]"
CC(C)(C)OC(=O)NC1C2CN(C(=O)NC3C4C[NH2+]CC34)CC12,"[-0.424661, 0.454144, -0.434439, -0.431792, -0.388002, 0.754353, -0.682986, -0.489331, 0.089674, -0.108626, -0.018825, -0.242944, 0.629383, -0.726834, -0.462947, 0.089096, -0.117013, 0.001468, -0.182324, 0.003526, -0.137316, -0.009862, -0.124924, 0.12208, 0.126055, 0.122858, 0.120693, 0.130068, 0.12532, 0.130128, 0.124823, 0.12081, 0.359299, 0.081317, 0.12547, 0.071416, 0.091727, 0.347897, 0.093713, 0.126389, 0.105263, 0.108824, 0.363245, 0.361422, 0.101502, 0.108699, 0.126538, 0.080368, 0.066933, 0.118327]"
O=c1[nH]nc(-c2ccccc2)c2c1[NH+]=C1NN=CN1C2c1ccccc1,"[-0.64469, 0.47203, -0.161462, -0.254452, 0.144476, 0.017297, -0.128886, -0.084594, -0.092681, -0.084594, -0.128886, -0.076713, 0.079479, -0.346194, 0.450094, -0.174483, -0.261594, 0.124025, -0.094419, 0.07064, 0.021679, -0.13139, -0.083394, -0.089445, -0.083394, -0.13139, 0.377339, 0.119359, 0.110419, 0.109262, 0.110419, 0.119359, 0.411781, 0.416107, 0.199581, 0.128469, 0.119143, 0.111143, 0.110273, 0.111143, 0.119143]"
Cc1snnc1C(=O)N1CCN(c2ccccc2F)CC1,"[-0.36702, 0.082224, 0.184367, -0.222365, -0.140116, -0.037942, 0.503951, -0.658738, -0.142354, -0.041526, -0.047558, -0.214387, 0.056318, -0.174902, -0.108978, -0.092897, -0.22615, 0.205733, -0.153422, -0.047558, -0.041526, 0.152648, 0.152648, 0.152648, 0.097499, 0.097499, 0.086608, 0.086608, 0.124477, 0.10978, 0.111407, 0.144812, 0.086608, 0.086608, 0.097499, 0.097499]"
[NH3+]C(c1cc(C(=O)[O-])c(C(F)(F)F)cc1O)C(F)(F)F,"[-0.439396, -0.00914, -0.081573, -0.106727, -0.081777, 0.677697, -0.827573, -0.788081, -0.093479, 0.775602, -0.253418, -0.253418, -0.253418, -0.2344, 0.3107, -0.494322, 0.723286, -0.242994, -0.242994, -0.242994, 0.399281, 0.399281, 0.399281, 0.18389, 0.140124, 0.165438, 0.471123]"
CCCc1nc(C[NH+]2CCCCC2C)sc1C(C)=O,"[-0.327193, -0.06594, -0.200536, 0.263558, -0.413689, 0.196379, -0.124852, -0.033931, -0.036289, -0.158599, -0.125364, -0.19726, 0.182449, -0.396901, 0.081492, -0.216873, 0.57528, -0.46828, -0.589507, 0.104116, 0.104116, 0.104116, 0.072119, 0.072119, 0.104246, 0.104246, 0.166806, 0.166806, 0.316879, 0.120724, 0.120724, 0.095066, 0.095066, 0.077873, 0.077873, 0.102209, 0.102209, 0.08955, 0.126633, 0.126633, 0.126633, 0.159765, 0.159765, 0.159765]"
Cc1csc(NS(=O)(=O)C=Cc2ccccc2)n1,"[-0.388162, 0.29721, -0.304622, 0.027165, 0.354555, -0.56259, 1.272027, -0.638918, -0.638918, -0.361723, 0.015175, 0.078868, -0.129466, -0.09631, -0.085752, -0.09631, -0.129466, -0.52192, 0.130211, 0.130211, 0.130211, 0.182694, 0.403444, 0.20781, 0.134697, 0.123296, 0.11474, 0.113804, 0.11474, 0.123296]"
CCOC1CC(N(C)c2ccc(C(F)(F)F)nn2)C1(C)C,"[-0.366235, 0.110717, -0.334017, 0.145798, -0.271625, 0.065443, -0.067594, -0.224489, 0.308313, -0.173541, -0.055896, -0.05247, 0.752665, -0.257575, -0.257575, -0.257575, -0.210093, -0.312457, 0.132291, -0.384069, -0.384069, 0.113798, 0.113798, 0.113798, 0.051738, 0.051738, 0.054623, 0.108853, 0.108853, 0.062441, 0.112221, 0.112221, 0.112221, 0.144784, 0.153951, 0.113169, 0.113169, 0.113169, 0.113169, 0.113169, 0.113169]"
O=C1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](OC)C1,"[-0.525607, 0.516411, -0.003995, -0.343466, 0.318642, 0.001164, -0.130973, -0.092544, -0.101212, -0.093883, -0.128061, -0.351085, 0.008619, 0.120303, -0.372775, 0.371626, -0.328032, -0.126516, -0.374144, 0.118943, 0.048787, 0.110991, 0.107515, 0.107396, 0.109128, 0.106943, 0.084593, 0.101066, 0.076833, 0.04722, 0.112652, 0.096894, 0.092771, 0.14703, 0.166764]"
COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N,"[-0.141729, -0.177161, 0.306885, -0.259813, 0.161383, -0.362274, 0.079975, 1.061338, -0.623405, -0.623405, -0.12233, -0.047807, -0.14905, 0.188574, -0.120025, -0.14905, -0.047807, -0.108659, 0.323285, -0.466794, 0.123354, 0.123354, 0.123354, 0.179669, 0.128411, 0.141175, 0.15869, 0.15869, 0.141175]"
COc1c(C)cc(C(C)(C)[NH+]2CC[NH2+]CC2)c(C)c1C,"[-0.123598, -0.278074, 0.124051, 0.069084, -0.357038, -0.20101, -0.073819, 0.289411, -0.430586, -0.430586, -0.078784, -0.077665, -0.036239, -0.19087, -0.036239, -0.077665, 0.080866, -0.371417, 0.010089, -0.358843, 0.100103, 0.100103, 0.100103, 0.120157, 0.120157, 0.120157, 0.129097, 0.142154, 0.142154, 0.142154, 0.142154, 0.142154, 0.142154, 0.310354, 0.142289, 0.142289, 0.134532, 0.134532, 0.378849, 0.378849, 0.134532, 0.134532, 0.142289, 0.142289, 0.123779, 0.123779, 0.123779, 0.119818, 0.119818, 0.119818]"
c1ccc(C2CN3CCNc4cccc(c43)O2)cc1,"[-0.10712, -0.093685, -0.144141, 0.033019, 0.149559, -0.100508, -0.165558, -0.063274, 0.008909, -0.426957, 0.170116, -0.266504, -0.110296, -0.275756, 0.184343, -0.049808, -0.296776, -0.144141, -0.093685, 0.10777, 0.10778, 0.113161, 0.063514, 0.094664, 0.094664, 0.082301, 0.082301, 0.067961, 0.067961, 0.327071, 0.123765, 0.10937, 0.129037, 0.113161, 0.10778]"
CC(c1ccccc1)n1nnc(C(=O)[O-])c1-c1cccs1,"[-0.381542, 0.108829, 0.04389, -0.14579, -0.092107, -0.105352, -0.089154, -0.135897, 0.101314, -0.157654, -0.341789, -0.022311, 0.713866, -0.799945, -0.794599, 0.048713, -0.043616, -0.140168, -0.112214, -0.182236, 0.083042, 0.127393, 0.127393, 0.127393, 0.087884, 0.103592, 0.108075, 0.107509, 0.108075, 0.103592, 0.144463, 0.13113, 0.168221]"
COc1ncccc1OC(=O)Cc1csc(-c2cccnc2)n1,"[-0.126041, -0.218194, 0.325243, -0.455562, 0.103298, -0.162836, -0.122211, 0.102857, -0.284011, 0.678561, -0.56376, -0.353508, 0.260948, -0.272991, 0.084349, 0.154525, -0.01058, -0.043518, -0.137808, 0.111731, -0.411839, 0.075257, -0.437594, 0.10801, 0.10801, 0.10801, 0.096526, 0.130557, 0.160383, 0.174153, 0.174153, 0.19152, 0.114109, 0.136729, 0.095242, 0.106283]"
Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C3CCCCC3)CC2)cc1,"[-0.388237, 0.19991, -0.149156, -0.070286, -0.131176, 1.076794, -0.63878, -0.63878, -0.151518, 0.493303, -0.662758, -0.109754, -0.240521, 0.116373, -0.179264, -0.11878, -0.128047, -0.11878, -0.179264, -0.208765, -0.208765, -0.070286, -0.149156, 0.130098, 0.130098, 0.130098, 0.130855, 0.127557, 0.119432, 0.119432, 0.119432, 0.061217, 0.082361, 0.082361, 0.070771, 0.070771, 0.068768, 0.068768, 0.070771, 0.070771, 0.082361, 0.082361, 0.144749, 0.144749, 0.144749, 0.144749, 0.127557, 0.130855]"
s1c2c(cccc2)cc1C(N(OC)C(=O)N)C,"[-0.012957, 0.010508, 0.063223, -0.139355, -0.111003, -0.10116, -0.14318, -0.220128, 0.00442, 0.131159, -0.151154, -0.187794, -0.157748, 0.682385, -0.707277, -0.718723, -0.383894, 0.120077, 0.10593, 0.111174, 0.125016, 0.144467, 0.079029, 0.086558, 0.114959, 0.107832, 0.379666, 0.403706, 0.119373, 0.122863, 0.122028]"
CCOC(=O)C1C(C)=NC2=CCCC(=O)C2C1c1ccccn1,"[-0.375498, 0.12604, -0.288523, 0.632893, -0.581962, -0.24621, 0.360038, -0.425648, -0.490233, 0.168881, -0.16246, -0.087452, -0.265036, 0.535743, -0.568969, -0.182029, -0.043862, 0.22124, -0.175963, -0.018965, -0.151031, 0.104801, -0.435775, 0.119393, 0.116927, 0.127471, 0.081206, 0.069984, 0.155737, 0.143453, 0.147689, 0.1331, 0.12003, 0.099105, 0.097287, 0.121202, 0.128089, 0.131377, 0.081666, 0.127218, 0.121367, 0.130503, 0.097174]"
CCC(C#N)[NH+](C)Cc1ccccc1Br,"[-0.324911, -0.139192, 0.057498, 0.30833, -0.449193, 0.013214, -0.250691, -0.099407, 0.026277, -0.129545, -0.092184, -0.070628, -0.139904, 0.062551, -0.114628, 0.115266, 0.118949, 0.103607, 0.115394, 0.126372, 0.182661, 0.326731, 0.141733, 0.160075, 0.148008, 0.148934, 0.135037, 0.145357, 0.118145, 0.123804, 0.132344]"
Cn1c(CO)nnc1SCc1c(F)cccc1Br,"[-0.233419, -2e-05, 0.232847, 0.053528, -0.592821, -0.384964, -0.375174, 0.204515, -0.047306, -0.158792, -0.055318, 0.267225, -0.145064, -0.230259, -0.035693, -0.172756, 0.087948, -0.106367, 0.139195, 0.139195, 0.139195, 0.093267, 0.093267, 0.417963, 0.122957, 0.122957, 0.153944, 0.129568, 0.140382]"
CC(C)n1c(C2CCCO2)c(C(=O)[O-])sc1=O,"[-0.391925, 0.229801, -0.391925, -0.159497, 0.119647, 0.154171, -0.182338, -0.156095, 0.076216, -0.354423, -0.231332, 0.712624, -0.823385, -0.783947, -0.032194, 0.45712, -0.578826, 0.12042, 0.12042, 0.12042, 0.059452, 0.12042, 0.12042, 0.12042, 0.067479, 0.096012, 0.096012, 0.088539, 0.088539, 0.058879, 0.058879]"
Cc1noc(C)c1N(C)C(=O)c1cccc(OCC(F)F)n1,"[-0.379775, 0.235234, -0.372724, -0.077485, 0.258447, -0.405928, -0.083014, -0.086222, -0.228284, 0.483195, -0.6329, 0.150987, -0.203828, 0.01516, -0.26411, 0.431915, -0.272621, -0.081916, 0.433537, -0.23312, -0.23312, -0.492687, 0.147014, 0.147014, 0.147014, 0.154509, 0.154509, 0.154509, 0.125929, 0.125929, 0.125929, 0.14728, 0.133882, 0.162369, 0.123719, 0.123719, 0.065936]"
CC(C)c1ocnc1CSc1nccn1Cc1ccccn1,"[-0.356996, 0.069008, -0.356996, 0.114789, -0.168791, 0.223695, -0.502211, 0.096, -0.176268, -0.111842, 0.205419, -0.535193, -0.017411, -0.109077, 0.026158, -0.107347, 0.240091, -0.188296, -0.019464, -0.149229, 0.107728, -0.431838, 0.111797, 0.111797, 0.111797, 0.076432, 0.111797, 0.111797, 0.111797, 0.153449, 0.137847, 0.137847, 0.129142, 0.153619, 0.114586, 0.114586, 0.112174, 0.124911, 0.129515, 0.093178]"
Cc1cc(C)c2c(c1)C(NC(=O)C(C)(CO)CO)CCO2,"[-0.366641, 0.139644, -0.222711, 0.059281, -0.356695, 0.145865, -0.072561, -0.203256, 0.134559, -0.410114, 0.536757, -0.668095, 0.002926, -0.375013, 0.086502, -0.610285, 0.086502, -0.610285, -0.230681, 0.074079, -0.274246, 0.11412, 0.11412, 0.11412, 0.112023, 0.116409, 0.116409, 0.116409, 0.110322, 0.07498, 0.348934, 0.120451, 0.120451, 0.120451, 0.060666, 0.060666, 0.413289, 0.060666, 0.060666, 0.413289, 0.107219, 0.107219, 0.075792, 0.075792]"
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,"[-0.651924, 0.512789, -0.296992, 0.09888, -0.015835, 0.100353, -0.622591, -0.117966, -0.029964, -0.039524, 0.107444, -0.372112, -0.029873, -0.24947, -0.159577, -0.164637, 0.034848, -0.364559, 0.505104, -0.573501, -0.277523, -0.156255, -0.043676, 0.128815, 0.061743, 0.061743, 0.435879, 0.114906, 0.086916, 0.068803, 0.123751, 0.123751, 0.123751, 0.118304, 0.133725, 0.085858, 0.085858, 0.083422, 0.083422, 0.123426, 0.123426, 0.123426, 0.133688, 0.133688, 0.088805, 0.088805, 0.07065]"
O(c1ccc(C(=[NH2+])N)cc1)Cc1[n+](C)c2n(c1)cccc2,"[-0.225583, 0.278412, -0.207399, -0.088212, -0.085527, 0.550599, -0.637663, -0.645035, -0.076725, -0.236335, -0.005739, 0.120452, 0.002374, -0.232909, 0.231712, 0.07944, -0.179868, 0.009733, -0.146327, -0.026565, -0.205698, 0.14414, 0.12904, 0.398815, 0.422892, 0.409461, 0.4216, 0.130783, 0.151206, 0.125496, 0.125352, 0.154925, 0.147155, 0.133034, 0.190099, 0.175369, 0.147904, 0.142422, 0.17717]"
C[N@H+](C[C@H]([NH3+])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C1CC1,"[-0.241789, 0.036042, -0.133897, 0.101569, -0.453649, 0.102409, -0.225563, 0.049508, -0.194386, 0.049508, -0.194386, 0.049508, -0.194386, -0.225563, -0.225563, 0.048513, -0.251745, -0.251745, 0.150351, 0.150351, 0.150351, 0.321643, 0.146168, 0.146168, 0.082194, 0.388635, 0.388635, 0.388635, 0.091375, 0.091375, 0.050391, 0.073659, 0.073659, 0.050391, 0.073659, 0.073659, 0.050391, 0.073659, 0.073659, 0.091375, 0.091375, 0.091375, 0.091375, 0.134505, 0.141652, 0.141652, 0.141652, 0.141652]"
NC1=c2c(cc(=O)n3c2=NC2C=CC=CC32)CN1Cc1ccco1,"[-0.58896, 0.424985, -0.299686, 0.171178, -0.410774, 0.556132, -0.705738, -0.226607, 0.375436, -0.649267, 0.143792, -0.150734, -0.113641, -0.113617, -0.154969, 0.099629, -0.081913, -0.163434, -0.09917, 0.186031, -0.248532, -0.204129, 0.020418, -0.178225, 0.37608, 0.37608, 0.148571, 0.060424, 0.121938, 0.110566, 0.116034, 0.119199, 0.066489, 0.118551, 0.118551, 0.118723, 0.118723, 0.163937, 0.14873, 0.129202]"
N=c1n(Cc2ccccc2)nnn1Cc1ccccc1,"[-0.805953, 0.446695, -0.045972, -0.076229, 0.067743, -0.143107, -0.086319, -0.09161, -0.086319, -0.143107, -0.144197, -0.144197, -0.045972, -0.076229, 0.067743, -0.143107, -0.086319, -0.09161, -0.086319, -0.143107, 0.368573, 0.110143, 0.110143, 0.106399, 0.10442, 0.102536, 0.10442, 0.106399, 0.110143, 0.110143, 0.106399, 0.10442, 0.102536, 0.10442, 0.106399]"
[NH3+]C1CCc2nc3ccccc3c(=O)n2C1c1ccsc1,"[-0.471914, 0.163459, -0.183574, -0.228289, 0.394089, -0.54917, 0.249714, -0.171803, -0.055147, -0.102958, -0.074862, -0.140237, 0.511309, -0.605231, -0.176869, 0.040787, 0.034538, -0.169523, -0.1914, 0.108551, -0.255323, 0.400017, 0.400017, 0.400017, 0.102549, 0.113461, 0.113461, 0.13392, 0.13392, 0.126603, 0.120478, 0.119661, 0.112073, 0.115961, 0.142359, 0.163024, 0.176332]"
CC(C)(CO)n1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1,"[-0.423775, 0.268912, -0.406554, 0.042901, -0.588581, -0.056139, 0.100005, -0.553359, 0.085838, 0.05253, -0.137899, -0.092352, -0.108789, -0.09618, -0.134825, 0.013992, 0.076591, -0.122362, -0.091726, 0.035415, 0.324962, -0.518207, -0.095115, -0.112663, 0.12661, 0.12661, 0.12661, 0.12661, 0.12661, 0.12661, 0.073984, 0.073984, 0.420357, 0.136299, 0.104028, 0.107423, 0.10673, 0.107423, 0.104028, 0.134547, 0.137186, 0.137186, 0.134547]"
CCCCn1c(N)c(N)c(=O)n(CCCC)c1=O,"[-0.326956, -0.067898, -0.154859, -0.026681, -0.202891, 0.359046, -0.62384, -0.130681, -0.688304, 0.452952, -0.677318, -0.227097, -0.00533, -0.154353, -0.067553, -0.326956, 0.601973, -0.655257, 0.09879, 0.09879, 0.09879, 0.06701, 0.06701, 0.079917, 0.079917, 0.098528, 0.098528, 0.36965, 0.36965, 0.321122, 0.321122, 0.082462, 0.082462, 0.078932, 0.078932, 0.06701, 0.06701, 0.09879, 0.09879, 0.09879]"
CC(C)(C)Sc1nc2c(cc1C(=O)[O-])CCC2,"[-0.392818, 0.310808, -0.392818, -0.392818, -0.27204, 0.192254, -0.433286, 0.233315, 0.04279, -0.117128, -0.109312, 0.699479, -0.792605, -0.825972, -0.159647, -0.109503, -0.201202, 0.117574, 0.117574, 0.117574, 0.117574, 0.117574, 0.117574, 0.117574, 0.117574, 0.117574, 0.134932, 0.090336, 0.090336, 0.074808, 0.074808, 0.09856, 0.09856]"
O=c1c2ccccc2n(C#Cc2ccccc2)c2ccccc12,"[-0.618365, 0.421694, -0.12589, -0.072639, -0.116702, -0.042477, -0.189696, 0.181526, -0.026499, -0.007062, -0.176689, 0.13496, -0.126835, -0.095548, -0.089469, -0.095548, -0.126835, 0.181526, -0.189696, -0.042477, -0.116702, -0.072639, -0.12589, 0.11304, 0.118051, 0.123183, 0.126968, 0.117098, 0.114386, 0.112505, 0.114386, 0.117098, 0.126968, 0.123183, 0.118051, 0.11304]"
Nc1ccnc(Oc2ccccc2Br)c1,"[-0.664958, 0.38599, -0.323954, 0.127694, -0.557973, 0.443919, -0.287987, 0.212337, -0.187894, -0.077893, -0.092151, -0.128259, 0.003652, -0.099598, -0.419404, 0.374569, 0.374569, 0.139306, 0.089728, 0.148619, 0.118034, 0.119953, 0.133356, 0.168347]"
Cc1cc(C)c2nc3c(c(C(C)(C)[NH3+])c2c1)C[NH+](C)CC3,"[-0.374833, 0.186023, -0.212306, 0.109679, -0.368839, 0.145454, -0.423096, 0.231979, -0.026869, -0.032835, 0.362261, -0.444142, -0.444142, -0.511523, -0.00335, -0.241985, -0.08483, 0.042797, -0.245321, -0.0341, -0.22869, 0.123861, 0.123861, 0.123861, 0.120343, 0.119508, 0.119508, 0.119508, 0.146722, 0.146722, 0.146722, 0.146722, 0.146722, 0.146722, 0.395533, 0.395533, 0.395533, 0.121452, 0.142164, 0.142164, 0.340859, 0.146281, 0.146281, 0.146281, 0.12214, 0.12214, 0.12576, 0.12576]"
Nc1ccc(Sc2nc3ccccc3n3nnnc23)cc1,"[-0.694629, 0.324868, -0.236961, -0.103294, 0.001626, -0.074369, 0.153292, -0.339689, 0.16223, -0.14579, -0.078585, -0.069916, -0.153901, 0.085776, 0.122726, -0.145434, -0.094709, -0.327029, 0.194978, -0.103294, -0.236961, 0.368163, 0.368163, 0.13252, 0.114832, 0.137498, 0.123871, 0.12764, 0.139027, 0.114832, 0.13252]"
CC(=O)Nc1c(C#N)c(-c2ccc(Cl)cc2)nn1C(C)(C)C,"[-0.504081, 0.690447, -0.67892, -0.460895, 0.255296, -0.210822, 0.356553, -0.520299, 0.142995, 0.029637, -0.102162, -0.158978, 0.16008, -0.14628, -0.158978, -0.102162, -0.326518, 0.05795, 0.348251, -0.417818, -0.417818, -0.417818, 0.167038, 0.167038, 0.167038, 0.376636, 0.127229, 0.143047, 0.143047, 0.127229, 0.129338, 0.129338, 0.129338, 0.129338, 0.129338, 0.129338, 0.129338, 0.129338, 0.129338]"
O=C1OC2CC1(O)CC1OC3(CCCCC3)OC21,"[-0.562526, 0.545969, -0.331015, 0.173992, -0.298815, 0.254342, -0.604964, -0.279332, 0.153731, -0.412575, 0.471618, -0.25981, -0.106745, -0.123665, -0.106745, -0.25981, -0.405937, 0.071625, 0.1116, 0.139559, 0.139559, 0.454903, 0.129869, 0.129869, 0.063363, 0.106213, 0.106213, 0.071736, 0.071736, 0.066376, 0.066376, 0.071736, 0.071736, 0.106213, 0.106213, 0.067397]"
CC(C)=CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2,"[-0.381466, 0.203403, -0.381466, -0.261767, -0.011144, -0.096926, 0.641796, -0.589693, -0.576672, 0.421531, -0.176915, 0.59331, -0.569071, -0.199014, 0.189196, -0.190591, -0.077234, -0.11635, -0.077234, -0.190591, -0.136698, 0.119283, 0.119283, 0.119283, 0.119283, 0.119283, 0.119283, 0.109032, 0.097771, 0.097771, 0.134504, 0.113775, 0.109793, 0.113775, 0.134504, 0.178485, 0.178485]"
Cc1ccc(C2CN(C(=O)NCc3ncccc3F)CCO2)o1,"[-0.408481, 0.286494, -0.285843, -0.237057, 0.136427, 0.11908, -0.086618, -0.24232, 0.627096, -0.680864, -0.450848, -0.014659, 0.125566, -0.416497, 0.078671, -0.11794, -0.166723, 0.211788, -0.134712, -0.069793, 0.055496, -0.348069, -0.227187, 0.135839, 0.135839, 0.135839, 0.158179, 0.151141, 0.078244, 0.096218, 0.096218, 0.334544, 0.09621, 0.09621, 0.097585, 0.134303, 0.162085, 0.101131, 0.101131, 0.068139, 0.068139]"
S=C(Nc1cnc(N)cc1)N[C@H]1[C@@]2(C)C[C@@H](C1(C)C)CC2,"[-0.691657, 0.47656, -0.406956, 0.140875, 0.038071, -0.534675, 0.455901, -0.72338, -0.254928, -0.113276, -0.349732, 0.075027, 0.156341, -0.380312, -0.23449, -0.02937, 0.156341, -0.380312, -0.380312, -0.16024, -0.185368, 0.360594, 0.101602, 0.368481, 0.368481, 0.143495, 0.134497, 0.343881, 0.059861, 0.102897, 0.102897, 0.102897, 0.082665, 0.082665, 0.0626, 0.102897, 0.102897, 0.102897, 0.102897, 0.102897, 0.102897, 0.070136, 0.070136, 0.075361, 0.075361]"
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H]1C[NH+](C)C,"[-0.586007, 0.620639, -0.30673, 0.154377, 0.03322, -0.143071, -0.090732, -0.109733, -0.092309, -0.138436, -0.088351, 0.065282, -0.131691, -0.083912, -0.105443, -0.088575, -0.145825, -0.178628, -0.051136, 0.079315, -0.250264, -0.242785, 0.082654, 0.10847, 0.107479, 0.105553, 0.107458, 0.113774, 0.105953, 0.106116, 0.105962, 0.105251, 0.103849, 0.111394, 0.181052, 0.118956, 0.11342, 0.339375, 0.149321, 0.13784, 0.141339, 0.139129, 0.150949, 0.145499]"
CCOC(=O)c1c(N2CCOCC2)cc(C)nc1C,"[-0.363157, 0.12066, -0.292401, 0.6279, -0.613467, -0.31348, 0.240251, -0.112851, -0.070701, 0.052473, -0.354093, 0.050474, -0.072339, -0.339166, 0.356046, -0.406274, -0.567931, 0.343229, -0.413032, 0.120019, 0.120019, 0.120019, 0.074093, 0.074093, 0.095549, 0.095549, 0.075319, 0.075319, 0.075319, 0.075319, 0.095549, 0.095549, 0.1465, 0.129798, 0.129798, 0.129798, 0.133418, 0.133418, 0.133418]"
CCc1ccsc1C(=O)NC(C#N)CC(C)C,"[-0.324093, -0.103316, 0.128432, -0.176562, -0.152979, 0.08891, -0.223213, 0.566392, -0.633611, -0.435892, 0.138234, 0.318131, -0.511958, -0.218479, 0.12861, -0.368123, -0.368123, 0.10439, 0.10439, 0.10439, 0.085958, 0.085958, 0.139714, 0.173929, 0.342537, 0.109524, 0.105288, 0.105288, 0.042194, 0.107347, 0.107347, 0.107347, 0.107347, 0.107347, 0.107347]"
COc1ccccc1OCC(=O)Oc1cc(=O)n2cccc(C)c2n1,"[-0.12829, -0.231655, 0.15403, -0.226354, -0.108229, -0.113674, -0.224329, 0.152485, -0.245643, -0.10883, 0.651549, -0.514043, -0.307824, 0.490936, -0.461896, 0.556321, -0.648498, -0.08456, 0.030549, -0.139603, -0.082096, 0.072413, -0.365683, 0.321371, -0.551096, 0.107242, 0.107242, 0.107242, 0.12816, 0.110002, 0.110002, 0.137855, 0.150313, 0.150313, 0.193269, 0.133707, 0.152509, 0.138967, 0.128609, 0.128609, 0.128609]"
CC(C)(C)CC(=O)Nc1nnc2ccc(C(=O)[O-])cn12,"[-0.389013, 0.294341, -0.389013, -0.389013, -0.33911, 0.656051, -0.604628, -0.462438, 0.407231, -0.362098, -0.444339, 0.30042, -0.184679, -0.057243, -0.110461, 0.700223, -0.821473, -0.802843, 0.022938, -0.062931, 0.107489, 0.107489, 0.107489, 0.107489, 0.107489, 0.107489, 0.107489, 0.107489, 0.107489, 0.124057, 0.124057, 0.38592, 0.15954, 0.125984, 0.15112]"
Cc1noc(NC(=O)c2cnc(-c3ccccc3)s2)n1,"[-0.41356, 0.454069, -0.391368, -0.116022, 0.588119, -0.436759, 0.591038, -0.587962, -0.191911, 0.076286, -0.385345, 0.175064, 0.021947, -0.106666, -0.093536, -0.074228, -0.093536, -0.106666, 0.106576, -0.611388, 0.155548, 0.155548, 0.155548, 0.386799, 0.162294, 0.11398, 0.118725, 0.114701, 0.118725, 0.11398]"
CCOC(=O)CC(C#N)c1cn(C)c2ccccc12,"[-0.364885, 0.125667, -0.29839, 0.659587, -0.61253, -0.32829, 0.00783, 0.349052, -0.538849, -0.089577, -0.110468, 0.039045, -0.22733, 0.097531, -0.191084, -0.113545, -0.135954, -0.139163, -0.034317, 0.118994, 0.118994, 0.118994, 0.07032, 0.07032, 0.160152, 0.160152, 0.131756, 0.147225, 0.120158, 0.120158, 0.120158, 0.122006, 0.105913, 0.104171, 0.116198]"
c1ccc(-c2nc3ccccn3c2CSc2nnnn2C2CC2)cc1,"[-0.099342, -0.093488, -0.131075, 0.050757, 0.130682, -0.602347, 0.305833, -0.197276, -0.060485, -0.158961, -0.004525, 0.012814, 0.022252, -0.190277, -0.018694, 0.199446, -0.355128, -0.127007, -0.167556, 0.093213, 0.052058, -0.238006, -0.238006, -0.131075, -0.093488, 0.110187, 0.111005, 0.105653, 0.149864, 0.126252, 0.138879, 0.137214, 0.147412, 0.147412, 0.111862, 0.13432, 0.13432, 0.13432, 0.13432, 0.105653, 0.111005]"
Cn1c(C2[NH2+]C3(CCCC3)C(=O)N2CC2CC2)nc2ccccc12,"[-0.243254, -0.005761, 0.19761, 0.172555, -0.293214, 0.157254, -0.200695, -0.111846, -0.111846, -0.200695, 0.456421, -0.578604, -0.200576, -0.028379, -0.035859, -0.234283, -0.234283, -0.532768, 0.155889, -0.154378, -0.111928, -0.087594, -0.18049, 0.082292, 0.133721, 0.133721, 0.133721, 0.152016, 0.37691, 0.37691, 0.114999, 0.114999, 0.078402, 0.078402, 0.078402, 0.078402, 0.114999, 0.114999, 0.108852, 0.108852, 0.079628, 0.1157, 0.1157, 0.1157, 0.1157, 0.126959, 0.11247, 0.110721, 0.133545]"
S(=O)(=O)(c1cc2c(cc1)[C@H](CNC(=[NH2+])C)CCC2)c1ccccc1,"[1.097137, -0.660223, -0.663828, -0.120269, -0.137367, 0.081892, 0.056571, -0.137062, -0.085044, -0.030015, -0.013863, -0.358644, 0.584698, -0.643867, -0.481149, -0.162207, -0.122998, -0.163852, -0.118938, -0.083241, -0.082296, -0.060001, -0.087475, -0.080362, 0.126408, 0.133542, 0.123179, 0.089772, 0.089127, 0.07982, 0.359478, 0.41355, 0.404353, 0.172815, 0.177044, 0.173532, 0.083724, 0.081084, 0.078811, 0.078273, 0.091876, 0.092851, 0.125147, 0.1257, 0.117536, 0.125545, 0.129235]"
CC(c1ccco1)[NH+](C1CC1)C1CCN(CC(F)(F)F)C1=O,"[-0.389209, 0.08729, 0.142424, -0.2209, -0.206119, 0.02586, -0.161455, -0.064876, 0.047612, -0.241728, -0.241728, -0.007209, -0.200073, -0.014944, -0.111912, -0.241846, 0.770042, -0.255611, -0.255611, -0.255611, 0.474834, -0.606541, 0.139028, 0.139028, 0.139028, 0.138511, 0.16627, 0.155229, 0.131115, 0.327304, 0.131316, 0.133596, 0.133596, 0.133596, 0.133596, 0.145108, 0.124308, 0.124308, 0.092955, 0.092955, 0.173233, 0.173233]"
COc1cc2c(cc1O)C[NH+]1Cc3c(cc(OC)c(OC)c3O)C2C1,"[-0.116735, -0.233909, 0.148838, -0.263505, 0.034935, 0.0178, -0.270394, 0.197869, -0.532464, -0.085576, -0.008569, -0.056585, -0.139521, 0.080004, -0.30928, 0.185837, -0.205653, -0.132115, -0.020969, -0.24632, -0.128568, 0.204341, -0.499727, -0.058571, -0.052379, 0.103492, 0.103492, 0.103492, 0.142875, 0.153164, 0.465544, 0.133946, 0.133946, 0.341997, 0.127693, 0.127693, 0.143638, 0.103492, 0.103492, 0.103492, 0.100324, 0.100324, 0.100324, 0.438353, 0.121942, 0.11925, 0.11925]"
Cc1ccc(C)c2c([O-])c(CC(=O)[O-])c(C(F)(F)F)nc12,"[-0.358048, 0.0669, -0.16394, -0.208694, 0.145838, -0.357982, -0.172848, 0.358858, -0.685346, -0.103639, -0.301445, 0.730034, -0.792807, -0.87707, -0.006556, 0.75547, -0.256993, -0.256993, -0.256993, -0.511141, 0.168887, 0.109734, 0.109734, 0.109734, 0.10649, 0.105515, 0.107463, 0.107463, 0.107463, 0.110455, 0.110455]"
C[N+](C)=c1sc2c(O)c3sc(=[N+](C)C)sc3c(O)c2s1,"[-0.266962, 0.144373, -0.266962, 0.081559, 0.150775, -0.085838, 0.267964, -0.491959, -0.085838, 0.150775, 0.081559, 0.144373, -0.266962, -0.266962, 0.150775, -0.085838, 0.267964, -0.491959, -0.085838, 0.150775, 0.156044, 0.156044, 0.156044, 0.156044, 0.156044, 0.156044, 0.465846, 0.156044, 0.156044, 0.156044, 0.156044, 0.156044, 0.156044, 0.465846]"
CC1CN(c2nc3ccccc3[nH]c2=O)CC(C)O1,"[-0.399915, 0.225335, -0.115138, -0.088778, 0.215606, -0.469287, 0.143585, -0.169614, -0.110804, -0.09952, -0.192518, 0.151929, -0.35443, 0.490745, -0.629104, -0.115138, 0.225335, -0.399915, -0.38854, 0.123206, 0.123206, 0.123206, 0.042035, 0.096911, 0.096911, 0.119297, 0.110733, 0.110816, 0.134427, 0.393941, 0.096911, 0.096911, 0.042035, 0.123206, 0.123206, 0.123206]"
O=C1CCCCC1(CCc1ccncc1)CCc1ccncc1,"[-0.564462, 0.498027, -0.262724, -0.104189, -0.131883, -0.174104, 0.028469, -0.162249, -0.178985, 0.169028, -0.201712, 0.111068, -0.455769, 0.111068, -0.201712, -0.162249, -0.178985, 0.169028, -0.201712, 0.111068, -0.455769, 0.111068, -0.201712, 0.117588, 0.117588, 0.079481, 0.079481, 0.079296, 0.079296, 0.087329, 0.087329, 0.081644, 0.081644, 0.094446, 0.094446, 0.133759, 0.090653, 0.090653, 0.133759, 0.081644, 0.081644, 0.094446, 0.094446, 0.133759, 0.090653, 0.090653, 0.133759]"
CCCc1nc2oc3c(OC)ncnc3c2c2c1COC(C)(C)C2,"[-0.32462, -0.06127, -0.198937, 0.267868, -0.469688, 0.368666, -0.187399, 0.011065, 0.375869, -0.195415, -0.132682, -0.482532, 0.268886, -0.446633, 0.194892, -0.174053, 0.144697, -0.110265, 0.050431, -0.374026, 0.390434, -0.434145, -0.429729, -0.267144, 0.099624, 0.100441, 0.099865, 0.064956, 0.061712, 0.101274, 0.103726, 0.109783, 0.110521, 0.121898, 0.098907, 0.086138, 0.065982, 0.135988, 0.12031, 0.128124, 0.130525, 0.121213, 0.123517, 0.120356, 0.110872]"
C=C(c1c(Cl)ccc(Cl)c1O)n1ccnc1,"[-0.39566, 0.206149, -0.144391, 0.12867, -0.112534, -0.178767, -0.105398, 0.002796, -0.10216, 0.260247, -0.491557, -0.020432, -0.109271, -0.032632, -0.517929, 0.119915, 0.171415, 0.171415, 0.144084, 0.1448, 0.441485, 0.148464, 0.130199, 0.141093]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccc(F)cc1,"[-0.684069, 0.375757, -0.456831, 0.295365, -0.064195, 0.172327, -0.535191, 0.150459, -0.160345, -0.112109, -0.099322, -0.174902, 0.097326, -0.501696, 0.028485, 0.133169, -0.134013, -0.216478, 0.291294, -0.169667, -0.216478, -0.134013, 0.371071, 0.371071, 0.184151, 0.141056, 0.127522, 0.110892, 0.11307, 0.128519, 0.129641, 0.154245, 0.154245, 0.129641]"
COc1cc(Br)c2cc(C(=O)[O-])cc(O)c2c1OC,"[-0.131141, -0.211222, 0.168987, -0.25337, 0.081144, -0.113964, 0.032194, -0.17784, -0.030816, 0.693954, -0.820557, -0.823473, -0.275529, 0.306152, -0.517337, -0.104567, 0.109123, -0.276955, -0.124503, 0.109799, 0.109318, 0.112846, 0.150187, 0.089611, 0.137061, 0.466884, 0.095057, 0.090101, 0.108856]"
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,"[-0.630445, 0.612089, -0.327491, 0.1577, 0.165444, -0.620971, -0.190902, 0.031076, -0.171281, 0.010037, 0.172995, -0.408974, -0.380337, -0.307006, 0.557045, -0.565106, -0.318349, 0.10126, -0.338215, 0.366765, -0.436496, -0.380088, 0.516342, -0.527409, -0.289056, 0.084268, 0.057428, 0.437996, 0.119304, 0.11579, 0.10608, 0.047479, 0.138164, 0.138375, 0.117683, 0.127693, 0.120962, 0.139683, 0.121366, 0.135453, 0.124134, 0.099021, 0.135146, 0.134446, 0.127572, 0.169779, 0.167286, 0.116672, 0.119591]"
O=C1c2c(NCC[NH3+])ccc(O)c2C(=N)c2c1cccc2,"[-0.542256, 0.412094, -0.174849, 0.235874, -0.374573, -0.018095, 0.019421, -0.440006, -0.172266, -0.156374, 0.293567, -0.539956, -0.142048, 0.309712, -0.632692, -0.006954, -0.054885, -0.096151, -0.082283, -0.074862, -0.112244, 0.271516, 0.087016, 0.085941, 0.118069, 0.113231, 0.394161, 0.395333, 0.402222, 0.135232, 0.143216, 0.386397, 0.340772, 0.112272, 0.120274, 0.118518, 0.125657]"
COc1ccc(Cc2nc(C(O)C(C)C)n(CCO)n2)cc1,"[-0.130223, -0.255023, 0.255175, -0.21743, -0.121008, 0.077799, -0.24489, 0.366189, -0.558393, 0.213756, 0.150701, -0.603959, 0.059762, -0.366978, -0.356776, 0.118201, -0.098464, 0.120365, -0.624425, -0.471719, -0.130641, -0.238274, 0.106001, 0.106001, 0.106001, 0.129197, 0.112245, 0.121878, 0.121878, 0.078354, 0.42563, 0.06636, 0.108866, 0.108866, 0.108866, 0.108866, 0.108866, 0.108866, 0.109155, 0.109155, 0.064355, 0.064355, 0.44105, 0.112245, 0.129197]"
O=C1CCC2(c3ccc(Cl)c(Cl)c3)OCCCN12,"[-0.681781, 0.576511, -0.261711, -0.204576, 0.348221, -0.003876, -0.107172, -0.132062, 0.085894, -0.113822, 0.096098, -0.107847, -0.168226, -0.374761, 0.087176, -0.192191, 0.013473, -0.257201, 0.134766, 0.134766, 0.112617, 0.112617, 0.12444, 0.142716, 0.140754, 0.064829, 0.064829, 0.102471, 0.102471, 0.080289, 0.080289]"
CCC(C)NC(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O,"[-0.321052, -0.131081, 0.225483, -0.392992, -0.506808, 0.697734, -0.718487, -0.481463, 0.229392, -0.200007, -0.186528, 0.123145, 0.050027, -0.2372, -0.169572, 0.006314, -0.325306, 1.269272, -0.568974, -0.660112, -0.660112, 0.09956, 0.09956, 0.09956, 0.07412, 0.07412, 0.044737, 0.112936, 0.112936, 0.112936, 0.349407, 0.360066, 0.135047, 0.124265, 0.131938, 0.104096, 0.104096, 0.08333, 0.08333, 0.21743, 0.21743, 0.21743]"
Cc1cc2c(cc1C([NH3+])(CC(=O)[O-])C(C)C)OCCO2,"[-0.368566, 0.125733, -0.262309, 0.153534, 0.141525, -0.238593, -0.055252, 0.254046, -0.492449, -0.378531, 0.739914, -0.8234, -0.769577, 0.042358, -0.363295, -0.363295, -0.269479, 0.021972, 0.021972, -0.266941, 0.119543, 0.119543, 0.119543, 0.135695, 0.138145, 0.373367, 0.373367, 0.373367, 0.135363, 0.135363, 0.064494, 0.114886, 0.114886, 0.114886, 0.114886, 0.114886, 0.114886, 0.093383, 0.093383, 0.093383, 0.093383]"
[NH3+]Cc1cnc(-c2ccc(Br)cc2)nc1,"[-0.450366, 0.005727, -0.029704, 0.109772, -0.424845, 0.383197, -0.014332, -0.080992, -0.14412, 0.127854, -0.136471, -0.139357, -0.078712, -0.425151, 0.111282, 0.403025, 0.403025, 0.403025, 0.12129, 0.12129, 0.121698, 0.107432, 0.138153, 0.138153, 0.107432, 0.121698]"
Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)[O-])cc1,"[-0.386127, 0.194963, -0.150694, -0.075204, -0.13679, 1.127075, -0.635397, -0.635397, -0.35065, 0.125376, -0.164978, -0.115524, 0.003618, -0.220489, -0.030448, 0.689209, -0.840325, -0.804664, -0.075204, -0.150694, 0.127731, 0.127731, 0.127731, 0.130879, 0.128522, 0.089808, 0.132567, 0.126741, 0.100747, 0.099963, 0.099963, 0.080559, 0.128522, 0.130879]"
C=CCn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N,"[-0.322876, -0.061565, -0.049789, 0.047268, -0.185898, -0.235371, -0.23009, 1.1134, -0.652915, -0.652915, -0.124575, -0.050611, -0.146687, 0.183302, -0.125724, -0.146687, -0.050611, 0.343756, -0.634296, 0.1437, 0.1437, 0.105586, 0.124898, 0.124898, 0.134644, 0.154036, 0.154036, 0.134644, 0.381369, 0.381369]"
S=c1n(-c2c(OC)cccc2)nnn1-c1ccccc1,"[-0.57918, 0.258507, 0.064504, 0.014389, 0.204613, -0.211411, -0.130995, -0.22047, -0.050118, -0.118942, -0.141882, -0.102829, -0.100192, 0.050155, 0.141581, -0.164917, -0.072747, -0.090719, -0.072747, -0.164917, 0.110751, 0.110751, 0.110751, 0.141061, 0.120838, 0.118842, 0.146995, 0.136575, 0.119336, 0.116502, 0.119336, 0.136575]"
Cn1ccnc1C[NH+]1CCC2(CC1)CC([NH+](C)Cc1cccs1)C2,"[-0.243862, 0.054492, -0.134187, -0.035794, -0.529372, 0.234148, -0.138428, 0.000586, -0.032607, -0.213628, 0.171119, -0.213628, -0.032607, -0.266539, 0.133781, 0.001159, -0.250424, -0.077895, -0.015044, -0.161289, -0.118344, -0.184883, 0.060147, -0.266539, 0.133498, 0.133498, 0.133498, 0.157097, 0.125407, 0.152366, 0.152366, 0.336872, 0.114229, 0.114229, 0.108244, 0.108244, 0.108244, 0.108244, 0.114229, 0.114229, 0.114669, 0.114669, 0.088747, 0.331165, 0.146786, 0.146786, 0.146786, 0.140795, 0.140795, 0.144308, 0.134473, 0.165826, 0.114669, 0.114669]"
Cc1ccc(O)c(C2[NH2+]C(C(=O)[O-])CC3=c4ccccc4=NC23)c1,"[-0.373314, 0.13387, -0.127144, -0.245587, 0.288411, -0.537972, -0.096377, 0.107596, -0.245201, 0.018209, 0.681184, -0.776244, -0.798412, -0.20849, 0.088468, -0.050756, -0.103382, -0.108985, -0.042133, -0.188046, 0.265543, -0.568379, 0.04583, -0.190944, 0.116332, 0.116332, 0.116332, 0.112177, 0.142444, 0.462323, 0.109702, 0.360963, 0.360963, 0.124703, 0.133737, 0.133737, 0.120179, 0.115897, 0.120207, 0.125983, 0.134932, 0.12531]"
Clc1oc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)cc1,"[-0.048939, 0.276677, -0.184156, 0.19569, -0.114621, -0.117622, 0.341174, -0.532678, 0.559668, -0.677018, -0.386429, -0.003553, 0.038669, -0.111549, -0.242648, 0.2626, -0.253577, -0.12648, -0.221274, -0.120599, -0.157298, -0.252314, 0.187226, 0.346162, 0.082314, 0.07969, 0.11941, 0.131109, 0.113159, 0.102228, 0.101871, 0.130379, 0.116833, 0.17757, 0.188324]"
O(c1ccc(N2CC[N+]3(CC[NH2+]CC3)CC2)cc1)C,"[-0.263362, 0.243096, -0.226544, -0.163527, 0.143465, -0.232101, -0.053231, -0.102725, 0.157901, -0.120623, -0.040618, -0.19765, -0.041761, -0.117324, -0.104422, -0.055304, -0.171585, -0.210273, -0.127981, 0.128979, 0.122609, 0.096567, 0.088503, 0.151635, 0.135051, 0.151706, 0.157937, 0.133337, 0.141123, 0.379798, 0.38585, 0.140872, 0.134606, 0.148235, 0.156851, 0.127642, 0.146811, 0.078176, 0.114981, 0.12182, 0.12784, 0.112336, 0.100418, 0.100885]"
CC([NH3+])c1nc(-c2c(F)cccc2C(F)(F)F)no1,"[-0.402643, 0.157736, -0.460527, 0.364609, -0.486774, 0.319309, -0.101576, 0.285982, -0.138593, -0.204148, -0.028778, -0.111674, -0.120553, 0.764147, -0.248398, -0.248398, -0.248398, -0.281329, -0.064459, 0.143236, 0.143236, 0.143236, 0.154993, 0.407158, 0.407158, 0.407158, 0.170792, 0.135386, 0.142114]"
COC(=O)c1ncc(Br)nc1Br,"[-0.129149, -0.230799, 0.587686, -0.56457, 0.023928, -0.244234, 0.028009, 0.241076, -0.067208, -0.330894, 0.212772, -0.047345, 0.121635, 0.121635, 0.121635, 0.155822]"
Cc1nn(C)c(C)c1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCCC1,"[-0.378091, 0.206021, -0.533432, 0.172208, -0.24626, 0.133165, -0.383182, -0.174053, 0.096413, -0.311696, 0.652753, -0.649944, -0.418006, 0.265881, -0.289664, 0.514872, -0.694243, -0.373542, -0.053575, 0.109049, -0.192748, -0.119077, -0.127336, -0.12113, -0.172647, 0.127225, 0.127225, 0.127225, 0.12609, 0.12609, 0.12609, 0.134416, 0.134416, 0.134416, 0.073587, 0.145471, 0.145471, 0.37504, 0.351794, 0.064347, 0.085924, 0.085924, 0.072095, 0.072095, 0.06864, 0.06864, 0.072095, 0.072095, 0.085924, 0.085924]"
CC1(C)CC2CC(C)(C[NH+]2C2N=c3ccccc3=NC2=O)C1,"[-0.394559, 0.237378, -0.394559, -0.24865, 0.12993, -0.247964, 0.186894, -0.383795, -0.112409, -0.068381, 0.081306, -0.295646, 0.212672, -0.155272, -0.06141, 0.00287, -0.186089, 0.301541, -0.494441, 0.544423, -0.491684, -0.246495, 0.11239, 0.11239, 0.11239, 0.11239, 0.11239, 0.11239, 0.106786, 0.106786, 0.090867, 0.118727, 0.118727, 0.116879, 0.116879, 0.116879, 0.127221, 0.127221, 0.316085, 0.197853, 0.146769, 0.137626, 0.142545, 0.143781, 0.089184, 0.089184]"
O=c1[nH]c(N2CCOCC2)nc2nccc(C3CC3)c12,"[-0.62371, 0.599345, -0.450259, 0.513048, -0.136392, -0.081977, 0.051916, -0.35727, 0.050108, -0.062656, -0.643112, 0.419639, -0.52513, 0.170055, -0.238073, 0.177797, -0.050283, -0.23524, -0.21641, -0.250092, 0.37361, 0.103837, 0.103837, 0.07682, 0.07682, 0.07682, 0.07682, 0.103837, 0.103837, 0.097539, 0.134926, 0.100494, 0.114874, 0.114874, 0.114874, 0.114874]"
O[C@]1(CCCC)c2c(cccc2)N2C1=NCC(C)(C)C2,"[-0.619771, 0.262711, -0.220011, -0.11182, -0.07056, -0.327872, -0.0849, 0.149616, -0.205116, -0.078898, -0.1447, -0.098171, -0.141299, 0.263068, -0.5432, -0.019284, 0.186414, -0.384939, -0.384939, -0.05934, 0.431874, 0.09303, 0.09303, 0.070473, 0.070473, 0.06433, 0.06433, 0.096934, 0.096934, 0.096934, 0.125175, 0.108697, 0.106961, 0.110941, 0.07888, 0.07888, 0.112226, 0.112226, 0.112226, 0.112226, 0.112226, 0.112226, 0.085889, 0.085889]"
COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O,"[-0.129354, -0.23943, -0.041473, 0.301891, -0.497334, -0.389656, 0.294804, -0.220388, 0.49702, -0.252146, 0.21013, -0.170767, -0.219477, 0.323602, -0.572351, -0.219477, -0.170767, -0.489488, 0.510023, -0.663396, -0.284212, 0.267846, -0.493889, 0.102312, 0.102312, 0.102312, 0.471592, 0.187221, 0.144904, 0.142213, 0.468493, 0.142213, 0.144904, 0.189601, 0.450213]"
CCC(CC)(NC(=O)c1ccccc1)C(C)C(=O)[O-],"[-0.318925, -0.156689, 0.260241, -0.156689, -0.318925, -0.430189, 0.555373, -0.648923, -0.050857, -0.122121, -0.091179, -0.09922, -0.091179, -0.122121, -0.145405, -0.332927, 0.715386, -0.867629, -0.806088, 0.101873, 0.101873, 0.101873, 0.082758, 0.082758, 0.082758, 0.082758, 0.101873, 0.101873, 0.101873, 0.326049, 0.11521, 0.110731, 0.109011, 0.110731, 0.11521, 0.078688, 0.106721, 0.106721, 0.106721]"
N#CC1(C#N)CO[C@@]23CCCCC[C@@H]2[C@]1(C#N)C(=N)O3,"[-0.396415, 0.277467, 0.043595, 0.27982, -0.381187, -0.005848, -0.320532, 0.430442, -0.238592, -0.109183, -0.131679, -0.121063, -0.132681, -0.142755, -0.046479, 0.289546, -0.412, 0.483941, -0.724456, -0.345353, 0.152474, 0.130836, 0.116491, 0.111824, 0.079846, 0.081764, 0.071765, 0.074417, 0.077518, 0.081589, 0.09269, 0.095052, 0.14115, 0.395995]"
s1c(-c2c3c(n(C)c2)C(=O)C=C(N)C3=O)nc(C(=O)N)c1,"[0.128373, 0.176133, -0.029069, -0.171739, -0.006441, 0.145596, -0.239964, -0.082574, 0.429331, -0.620981, -0.437124, 0.259849, -0.562919, 0.390218, -0.452515, -0.428664, 0.071352, 0.611365, -0.727836, -0.672014, -0.234399, 0.133401, 0.133401, 0.133401, 0.148604, 0.155329, 0.383682, 0.383682, 0.390079, 0.390079, 0.202367]"
N#Cc1nc(C[NH3+])sc1-c1c(F)cccc1Cl,"[-0.45122, 0.306026, 0.107383, -0.371719, 0.186629, -0.029376, -0.426908, 0.127542, -0.027953, -0.136371, 0.285667, -0.144982, -0.229694, -0.02157, -0.184086, 0.144061, -0.100935, 0.158353, 0.158353, 0.403144, 0.403144, 0.403144, 0.159403, 0.131847, 0.150118]"
O=c1c2c(oc3c1c1c(cc3)OC(C3(CO)OC3)C1)cccc2O,"[-0.570071, 0.461081, -0.276555, 0.281214, -0.200338, 0.227631, -0.176435, 0.024285, 0.196256, -0.159651, -0.194205, -0.290845, 0.151454, 0.145203, 0.047155, -0.615562, -0.331626, -0.086094, -0.223796, -0.266691, -0.011699, -0.290365, 0.367913, -0.535957, 0.146971, 0.148986, 0.082331, 0.093992, 0.070641, 0.432381, 0.110453, 0.117329, 0.114105, 0.117574, 0.14396, 0.121214, 0.148485, 0.479279]"
FC(F)(F)C(=O)NNC(=O)c1c(C)nn(-c2ccccc2)c1C,"[-0.229098, 0.674397, -0.229098, -0.229098, 0.367889, -0.516389, -0.234151, -0.28421, 0.57672, -0.613205, -0.313423, 0.265419, -0.394531, -0.447615, 0.093737, 0.140513, -0.167303, -0.07887, -0.101264, -0.07887, -0.167303, 0.221541, -0.402676, 0.361408, 0.323696, 0.139345, 0.139345, 0.139345, 0.13115, 0.116673, 0.112986, 0.116673, 0.13115, 0.145039, 0.145039, 0.145039]"
Cc1nn(CCO)c(NC2CCCC(C3CC3)C2)c1C,"[-0.376227, 0.20271, -0.555745, 0.078538, -0.089636, 0.110977, -0.623503, 0.190796, -0.478855, 0.174613, -0.190881, -0.113786, -0.156947, 0.032113, -0.035152, -0.24816, -0.24816, -0.223227, -0.126315, -0.314904, 0.127622, 0.127622, 0.127622, 0.100062, 0.100062, 0.059354, 0.059354, 0.439504, 0.298592, 0.051772, 0.080297, 0.080297, 0.067907, 0.067907, 0.073257, 0.073257, 0.049478, 0.075258, 0.107073, 0.107073, 0.107073, 0.107073, 0.082796, 0.082796, 0.11288, 0.11288, 0.11288]"
OC1CCCC2=c3cc(C(F)(F)F)ccc3=NC12,"[-0.649883, 0.252287, -0.198534, -0.118377, -0.179906, 0.119031, -0.063552, -0.074659, -0.153192, 0.762688, -0.257064, -0.257064, -0.257064, -0.058323, -0.161008, 0.258516, -0.582098, 0.035, 0.435563, 0.040823, 0.092976, 0.092976, 0.082042, 0.082042, 0.112995, 0.112995, 0.139963, 0.129859, 0.132513, 0.128452]"
COc1ccc(C2(C(C)=O)Cc3ccccc3C2)cc1,"[-0.12969, -0.252657, 0.253705, -0.229845, -0.113988, 0.025478, 0.00228, 0.536399, -0.480735, -0.558917, -0.205092, 0.066805, -0.156457, -0.109461, -0.115594, -0.150482, 0.061668, -0.21008, -0.115037, -0.217209, 0.101859, 0.102273, 0.112724, 0.128977, 0.113227, 0.151641, 0.170168, 0.146993, 0.091047, 0.099098, 0.114437, 0.10341, 0.103399, 0.112668, 0.102065, 0.106498, 0.108692, 0.129735]"
O=C(CC1CCCCO1)Nc1cncnc1-n1cccn1,"[-0.587496, 0.628379, -0.351336, 0.224321, -0.207395, -0.115118, -0.171834, 0.069935, -0.378006, -0.410714, 0.111241, 0.083603, -0.412526, 0.275166, -0.449239, 0.246141, 0.117878, -0.056449, -0.223077, 0.042899, -0.407145, 0.145783, 0.145783, 0.032929, 0.087409, 0.087409, 0.073736, 0.073736, 0.082311, 0.082311, 0.059511, 0.059511, 0.347764, 0.122285, 0.106123, 0.169961, 0.15657, 0.137639]"
S(=O)(=O)(N[NH+]=Cc1[n+]([O-])nccc1)c1ccc(C)cc1,"[1.160877, -0.573374, -0.57602, -0.394928, 0.053981, 0.065087, 0.035915, 0.461412, -0.528139, -0.317545, 0.123702, -0.117296, -0.063464, -0.144017, -0.052407, -0.148191, 0.21692, -0.38965, -0.151796, -0.052417, 0.380511, 0.34962, 0.203009, 0.15296, 0.16671, 0.183807, 0.138398, 0.133978, 0.139929, 0.131666, 0.131145, 0.139855, 0.139761]"
COC(=O)c1oc2cccc(Br)c2c1O,"[-0.124453, -0.257823, 0.580805, -0.623097, -0.093676, -0.189796, 0.255298, -0.199564, -0.04141, -0.163315, 0.106153, -0.083437, -0.174372, 0.265795, -0.452122, 0.114431, 0.114431, 0.114431, 0.159412, 0.128543, 0.139689, 0.424076]"
P([O-])([O-])(=O)O[P@@]([O-])(=O)OCCC(=C)CC,"[1.588786, -0.986738, -0.988944, -0.927997, -0.621717, 1.510339, -0.961693, -0.941281, -0.482171, 0.1213, -0.194011, 0.159622, -0.479442, -0.097589, -0.306083, 0.023607, 0.033922, 0.085242, 0.073224, 0.122223, 0.065735, 0.003845, 0.024161, -0.004143, 0.081812, 0.097994]"
S1c2c(cccc2)N/C1=C(/C#N)c1nc(N2CCOCC2)ncc1,"[0.048175, -0.034064, 0.188756, -0.179535, -0.086789, -0.106805, -0.119209, -0.284153, 0.199739, -0.24235, 0.353189, -0.610819, 0.320498, -0.506141, 0.489146, -0.183112, -0.066965, 0.041734, -0.353411, 0.043115, -0.069599, -0.515522, 0.177713, -0.295299, 0.146064, 0.116501, 0.118089, 0.136194, 0.363976, 0.089797, 0.085667, 0.06163, 0.089435, 0.061573, 0.088847, 0.090003, 0.090189, 0.103911, 0.149834]"
[NH3+]C[C@@]1(CCO)C[C@@H]2CC[C@H](C1)[N@H+]2Cc1ccccc1,"[-0.424807, -0.042053, 0.140323, -0.262613, 0.122314, -0.614613, -0.26583, 0.120022, -0.183352, -0.187837, 0.132257, -0.256896, -0.040971, -0.094594, 0.060732, -0.149536, -0.091643, -0.093653, -0.091555, -0.142464, 0.391633, 0.391633, 0.391633, 0.121137, 0.121137, 0.097515, 0.097515, 0.062353, 0.062353, 0.410818, 0.117139, 0.117139, 0.096649, 0.103813, 0.103813, 0.103813, 0.103813, 0.096649, 0.117139, 0.117139, 0.307269, 0.128958, 0.128958, 0.124315, 0.11027, 0.107579, 0.11027, 0.124315]"
CC1=NC(C)CNc2c1c(=O)n(-c1ccccc1)c1ccccc21,"[-0.404423, 0.349394, -0.561988, 0.189536, -0.393793, -0.037456, -0.283827, 0.267807, -0.324804, 0.513931, -0.643175, -0.209847, 0.181895, -0.167281, -0.082547, -0.102321, -0.082547, -0.167281, 0.183991, -0.193141, -0.060804, -0.126363, -0.111491, -0.100075, 0.119922, 0.119922, 0.119922, 0.059245, 0.111999, 0.111999, 0.111999, 0.097824, 0.097824, 0.335786, 0.13096, 0.112675, 0.109873, 0.112675, 0.13096, 0.116991, 0.116122, 0.113551, 0.136362]"
Nc1c(O)[nH]c(Cc2ccccc2Cl)nc1=O,"[-0.67132, -0.065207, 0.40808, -0.494611, -0.390097, 0.457946, -0.278922, 0.044796, -0.128907, -0.096276, -0.076268, -0.158701, 0.097611, -0.114624, -0.633444, 0.525544, -0.717941, 0.340785, 0.340785, 0.481715, 0.353912, 0.142333, 0.142333, 0.125539, 0.111149, 0.117203, 0.136587]"
FC1(F)C(n2c(=O)nc(N)cc2)OC2(CO)C1OC2,"[-0.213749, 0.460781, -0.224432, 0.157872, -0.187509, 0.676757, -0.728847, -0.707487, 0.551725, -0.619641, -0.343538, 0.11192, -0.343024, 0.217395, 0.057508, -0.60642, -0.026003, -0.335543, -0.02543, 0.109788, 0.390231, 0.395724, 0.175, 0.124238, 0.087193, 0.05992, 0.440974, 0.13452, 0.096136, 0.11394]"
C[N@H+]1CCCC[C@@H]1c1ccc(C2(C(N)=[NH2+])CC2)cc1,"[-0.246465, 0.001812, -0.030546, -0.153871, -0.118785, -0.184284, 0.067934, 0.028502, -0.133205, -0.132373, 0.056848, -0.027608, 0.54984, -0.624976, -0.625633, -0.229582, -0.229582, -0.132373, -0.133205, 0.144273, 0.144273, 0.144273, 0.318715, 0.112348, 0.112348, 0.094073, 0.094073, 0.078851, 0.078851, 0.101111, 0.101111, 0.107752, 0.128624, 0.125031, 0.408696, 0.408696, 0.407544, 0.407544, 0.131429, 0.131429, 0.131429, 0.131429, 0.125031, 0.128624]"
O(c1c(OC)cc2c(c1)C(c1ccc(N)cc1)=Nn1c(nnc1)C2)C,"[-0.211844, 0.142192, 0.172567, -0.174422, -0.136378, -0.278685, 0.102934, -0.059966, -0.212164, 0.20842, -0.036428, -0.090573, -0.237995, 0.317381, -0.669561, -0.237268, -0.09178, -0.327341, 0.097691, 0.248297, -0.360804, -0.309518, 0.048675, -0.234833, -0.134431, 0.108042, 0.117453, 0.104637, 0.135207, 0.134234, 0.107001, 0.130036, 0.341578, 0.341906, 0.129355, 0.109346, 0.149131, 0.140235, 0.125748, 0.09169, 0.099678, 0.100557]"
N#CCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1,"[-0.482985, 0.353577, -0.148328, 0.273579, -0.144117, -0.313117, 0.283892, -0.027211, -0.076323, -0.225401, 0.28181, -0.242603, 0.025246, 0.068396, -0.15508, -0.095204, -0.109287, -0.095204, -0.15508, -0.225401, -0.076323, -0.371817, 0.215447, 0.215447, 0.113849, 0.140498, 0.086151, 0.086151, 0.112769, 0.107799, 0.103951, 0.107799, 0.112769, 0.140498, 0.113849]"
COc1ccc(OC)c(C2CCCN2c2cc(=O)[nH]c(=O)[nH]2)c1,"[-0.126992, -0.259005, 0.241135, -0.220069, -0.207676, 0.185486, -0.223694, -0.130489, -0.044988, 0.106431, -0.16343, -0.132263, -0.027125, -0.161492, 0.410612, -0.533942, 0.625661, -0.731077, -0.504576, 0.745748, -0.724378, -0.461715, -0.245562, 0.103744, 0.103744, 0.103744, 0.129854, 0.13086, 0.10362, 0.10362, 0.10362, 0.06538, 0.095182, 0.095182, 0.089444, 0.089444, 0.090596, 0.090596, 0.161083, 0.408816, 0.385076, 0.129792]"
COC(=O)C(C#N)CC1=[N+](C)c2ccccc2C1(C)C,"[-0.132662, -0.238763, 0.618299, -0.532472, -0.137466, 0.34401, -0.477539, -0.251239, 0.253813, 0.099077, -0.265355, 0.090103, -0.159994, -0.078954, -0.084074, -0.113652, -0.018584, 0.136366, -0.381813, -0.381813, 0.120594, 0.120594, 0.120594, 0.186778, 0.171401, 0.171401, 0.164724, 0.164724, 0.164724, 0.149426, 0.120152, 0.119911, 0.129314, 0.134729, 0.134729, 0.134729, 0.134729, 0.134729, 0.134729]"
CC1Oc2ccc(-c3nonc3N)cc2N(C)C1=O,"[-0.383621, 0.136547, -0.264214, 0.179721, -0.189933, -0.11878, 0.044275, 0.071405, -0.267228, 0.052633, -0.42762, 0.355663, -0.655444, -0.197789, 0.074814, -0.095088, -0.210897, 0.475157, -0.614375, 0.133149, 0.122783, 0.129887, 0.092779, 0.150229, 0.124315, 0.366599, 0.403091, 0.133782, 0.126445, 0.124978, 0.126737]"
N#Cc1cnc(CSc2ccc(Cl)cc2)s1,"[-0.477793, 0.32866, -0.072239, 0.060458, -0.3901, 0.240947, -0.221988, -0.127736, 0.056046, -0.105778, -0.154937, 0.157377, -0.146798, -0.154937, -0.105778, 0.099835, 0.16501, 0.154994, 0.154994, 0.127698, 0.142183, 0.142183, 0.127698]"
O1CC([NH+](C)C)(CCCc2ccc(C(C)(C)C)cc2)C1,"[-0.35327, -0.027039, 0.170406, 0.025081, -0.254641, -0.249828, -0.22264, -0.112967, -0.165373, 0.095864, -0.162398, -0.155544, 0.045988, 0.230696, -0.383044, -0.383449, -0.382369, -0.144139, -0.163321, -0.016151, 0.109184, 0.101655, 0.345146, 0.152787, 0.155699, 0.145317, 0.148179, 0.146205, 0.153995, 0.104944, 0.111727, 0.07621, 0.076132, 0.08464, 0.08616, 0.108358, 0.106853, 0.109399, 0.106387, 0.107554, 0.10733, 0.107173, 0.111283, 0.109719, 0.10566, 0.106655, 0.103492, 0.111663, 0.106653, 0.101978]"
c1ccc(Cn2nnc(C3(c4ccccc4)CCOCC3)n2)cc1,"[-0.095832, -0.092261, -0.142541, 0.072793, -0.121352, 0.285939, -0.15927, -0.33392, 0.268203, 0.057423, 0.051472, -0.145645, -0.088938, -0.104583, -0.088938, -0.145645, -0.221008, 0.075607, -0.360402, 0.075607, -0.221008, -0.362119, -0.142541, -0.092261, 0.106408, 0.109591, 0.111118, 0.137307, 0.137307, 0.109665, 0.108784, 0.106408, 0.108784, 0.109665, 0.099767, 0.099767, 0.0666, 0.0666, 0.0666, 0.0666, 0.099767, 0.099767, 0.111118, 0.109591]"
Cc1c(Cn2ccnc2-c2nccn2C)oc2ccccc12,"[-0.336514, -0.001262, 0.130364, -0.091294, 0.026734, -0.114614, -0.046264, -0.486291, 0.192469, 0.181357, -0.482276, -0.05328, -0.132423, 0.08004, -0.223854, -0.231324, 0.205561, -0.205517, -0.093042, -0.126899, -0.121088, -0.057835, 0.124617, 0.124617, 0.124617, 0.109977, 0.109977, 0.140925, 0.128248, 0.127944, 0.15741, 0.120032, 0.120032, 0.120032, 0.142204, 0.110355, 0.108867, 0.117398]"
C=CCn1c2c(c(C)c1C(=O)NCCC)CCCC2,"[-0.337654, -0.050966, -0.028414, -0.030663, 0.069689, -0.112481, 0.0021, -0.341528, -0.135752, 0.559094, -0.713162, -0.389851, 0.021499, -0.104648, -0.324335, -0.124398, -0.122774, -0.112476, -0.171531, 0.139312, 0.139312, 0.093905, 0.094945, 0.094945, 0.114937, 0.114937, 0.114937, 0.349556, 0.072928, 0.072928, 0.072346, 0.072346, 0.101332, 0.101332, 0.101332, 0.073243, 0.073243, 0.069732, 0.069732, 0.071976, 0.071976, 0.083511, 0.083511]"
S1C2(c3c(cccc3)C1c1c(F)cccc1)CC[NH+](C)CC2,"[-0.224302, 0.131651, -7.2e-05, 0.040033, -0.132098, -0.099175, -0.096456, -0.133246, -0.020046, -0.055686, 0.243898, -0.154681, -0.230248, -0.071347, -0.119706, -0.11399, -0.215612, -0.035483, 0.036436, -0.248942, -0.021427, -0.214231, 0.118517, 0.110627, 0.110615, 0.117912, 0.108482, 0.146292, 0.113804, 0.110519, 0.11041, 0.120335, 0.100962, 0.117543, 0.124214, 0.344613, 0.147298, 0.142627, 0.139414, 0.119733, 0.10768, 0.110775, 0.112357]"
Cn1cc(SC(C[NH3+])c2ccccc2F)cn1,"[-0.260882, 0.243532, -0.129391, -0.050087, -0.11881, -0.040832, 0.025823, -0.429863, -0.061729, -0.109032, -0.122102, -0.062991, -0.23186, 0.24648, -0.155329, -0.045476, -0.426513, 0.132889, 0.132889, 0.132889, 0.166329, 0.123372, 0.119209, 0.119209, 0.392909, 0.392909, 0.392909, 0.103782, 0.114784, 0.114243, 0.14803, 0.142709]"
[NH3+]C(CCc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],"[-0.451242, 0.066861, -0.180577, -0.143306, -0.095053, 0.152228, -0.11233, 0.062049, -0.100671, 0.103573, -0.096336, 0.066481, -0.102381, 0.147081, -0.109547, 0.671513, -0.799066, -0.788991, 0.394187, 0.394821, 0.384928, 0.115569, 0.100077, 0.103312, 0.111661, 0.105162]"
S=C(N=[NH+]c1c2c([nH]c1O)ccc([N+]([O-])=O)c2)NC(C)C,"[-0.607867, 0.368867, -0.213823, 0.105547, -0.014005, -0.055342, 0.217884, -0.34678, 0.496281, -0.435896, -0.158128, -0.092911, 0.042975, 0.596314, -0.425835, -0.423255, -0.120049, -0.287764, 0.259218, -0.392617, -0.392071, 0.309934, 0.430794, 0.509342, 0.173462, 0.149757, 0.166344, 0.351261, 0.053808, 0.128251, 0.124294, 0.119653, 0.122656, 0.113477, 0.12622]"
Cc1cc(C)c2c(c1Br)OCCC(=O)N2,"[-0.366767, 0.131782, -0.240792, 0.096906, -0.370994, 0.04602, 0.140523, -0.067369, -0.11431, -0.246666, 0.093818, -0.315682, 0.619206, -0.706083, -0.386639, 0.12177, 0.12177, 0.12177, 0.121439, 0.12821, 0.12821, 0.12821, 0.086432, 0.086432, 0.149078, 0.149078, 0.344649]"
[O-][N+](=O)c1c(C)nc2c(c1NCCC[NH+](C)C)cccc2,"[-0.476283, 0.605918, -0.501032, -0.178116, 0.34042, -0.407103, -0.536514, 0.228773, -0.076817, 0.256388, -0.258899, 0.026296, -0.18655, -0.037193, 0.067521, -0.243438, -0.240815, -0.096534, -0.108367, -0.056532, -0.172906, 0.124441, 0.139343, 0.141622, 0.335036, 0.088886, 0.102111, 0.117626, 0.105818, 0.111754, 0.11902, 0.33666, 0.143177, 0.14709, 0.140078, 0.145421, 0.140973, 0.137316, 0.112905, 0.120605, 0.118718, 0.123182]"
CCOC(CC(=O)NC(C#N)c1ccccc1F)C1=CCCC1,"[-0.366809, 0.12132, -0.354309, 0.177896, -0.342446, 0.625163, -0.6455, -0.448123, 0.112799, 0.309347, -0.499424, -0.085025, -0.106003, -0.116858, -0.055196, -0.227483, 0.259537, -0.149759, 0.007716, -0.161593, -0.114986, -0.112557, -0.155477, 0.113369, 0.113369, 0.113369, 0.045449, 0.045449, 0.040976, 0.144226, 0.144226, 0.364069, 0.138599, 0.135014, 0.116774, 0.119882, 0.15571, 0.106516, 0.070254, 0.070254, 0.068007, 0.068007, 0.077125, 0.077125]"
Cc1sc(N(CC(=O)[O-])c2ccccc2)nc1-c1ccccc1,"[-0.342671, -0.001018, -0.031899, 0.294234, -0.163006, -0.183544, 0.701924, -0.847425, -0.767713, 0.178946, -0.174573, -0.086918, -0.107459, -0.086918, -0.174573, -0.551429, 0.115746, 0.053534, -0.138285, -0.094909, -0.107624, -0.094909, -0.138285, 0.124162, 0.124162, 0.124162, 0.122105, 0.122105, 0.127543, 0.109641, 0.107626, 0.109641, 0.127543, 0.113203, 0.107884, 0.10791, 0.107884, 0.113203]"
Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Br,"[-0.41434, 0.324261, -0.422671, 0.174936, 0.103219, -0.179185, 0.542562, -0.632024, -0.210079, -0.027861, -0.220081, 0.183105, -0.095438, 0.186408, -0.380038, -0.070336, -0.069594, 0.14077, 0.14077, 0.14077, 0.390439, 0.131469, 0.131469, 0.131469]"
NC(=[NH2+])CC(=O)O[C@@H]1C[N@@H+](C(c2ccccc2)c2ccccc2)C1,"[-0.653572, 0.619768, -0.649756, -0.442904, 0.668438, -0.550785, -0.305741, 0.187563, -0.104653, -0.028372, 0.014248, 0.04153, -0.145954, -0.088565, -0.099162, -0.088565, -0.145954, 0.04153, -0.145954, -0.088565, -0.099162, -0.088565, -0.145954, -0.104653, 0.420745, 0.420745, 0.407094, 0.407094, 0.215816, 0.215816, 0.090422, 0.152775, 0.152775, 0.324193, 0.126364, 0.125416, 0.111124, 0.109104, 0.111124, 0.125416, 0.125416, 0.111124, 0.109104, 0.111124, 0.125416, 0.152775, 0.152775]"
Cc1cccc2c1C(NC(=O)c1cccc3ccnn13)C(=O)N2,"[-0.368411, 0.150413, -0.200588, -0.072913, -0.219512, 0.199482, -0.124621, 0.02924, -0.385652, 0.532136, -0.64441, 0.019021, -0.167104, -0.069184, -0.154553, 0.150926, -0.307301, 0.032363, -0.424198, 0.177694, 0.56413, -0.643731, -0.404508, 0.122194, 0.122194, 0.122194, 0.112941, 0.106969, 0.134752, 0.131548, 0.361198, 0.149724, 0.125411, 0.146252, 0.165674, 0.137523, 0.392706]"
COc1cccc(F)c1-c1nc(C)c(CCO)s1,"[-0.129775, -0.216669, 0.267338, -0.264409, -0.018633, -0.275357, 0.293436, -0.149346, -0.226266, 0.202691, -0.477581, 0.224428, -0.37885, -0.046753, -0.182022, 0.134837, -0.641812, 0.008839, 0.109859, 0.109859, 0.109859, 0.134797, 0.122264, 0.150236, 0.128857, 0.128857, 0.128857, 0.104792, 0.104792, 0.050962, 0.050962, 0.440952]"
COc1ccccc1C(C)(C)CNC(=O)C(C)(C)C#N,"[-0.140694, -0.179197, 0.215856, -0.245232, -0.082691, -0.14122, -0.138658, -0.057231, 0.195604, -0.39408, -0.39408, -0.024945, -0.377319, 0.544409, -0.658483, 0.082458, -0.383329, -0.383329, 0.337153, -0.518021, 0.104594, 0.104594, 0.104594, 0.123369, 0.108875, 0.103257, 0.108185, 0.114026, 0.114026, 0.114026, 0.114026, 0.114026, 0.114026, 0.075193, 0.075193, 0.307083, 0.140656, 0.140656, 0.140656, 0.140656, 0.140656, 0.140656]"
COCC1=CC(O)[NH+]=C(Nc2nc3ccccc3o2)N1,"[-0.13838, -0.274631, -0.008077, 0.222986, -0.336217, 0.431337, -0.649845, -0.441587, 0.588578, -0.445419, 0.570426, -0.564781, 0.147042, -0.157103, -0.106388, -0.089905, -0.188931, 0.173245, -0.234009, -0.38473, 0.09761, 0.09761, 0.09761, 0.100581, 0.100581, 0.154724, 0.075782, 0.455597, 0.413946, 0.421029, 0.134502, 0.115222, 0.112186, 0.151625, 0.357783]"
Cc1cc(NC2(c3ccccc3)OC(=O)c3ccccc32)no1,"[-0.415549, 0.332342, -0.412, 0.375951, -0.476941, 0.37316, -0.015275, -0.122912, -0.09172, -0.100531, -0.09172, -0.122912, -0.338383, 0.613055, -0.596058, -0.112395, -0.063446, -0.09141, -0.056827, -0.10415, -0.008807, -0.377216, -0.136284, 0.147824, 0.147824, 0.147824, 0.194613, 0.378231, 0.106415, 0.109529, 0.107955, 0.109529, 0.106415, 0.126865, 0.122323, 0.125747, 0.10893]"
O=C(NO)[C@@H]1C=C[C@H](n2c3ncnc(N)c3nc2)C1,"[-0.624515, 0.523992, -0.249769, -0.456517, -0.085652, -0.111926, -0.174621, 0.157153, -0.103484, 0.286771, -0.553912, 0.290925, -0.589546, 0.455418, -0.636723, -0.043667, -0.477606, 0.148012, -0.195702, 0.35202, 0.428338, 0.111523, 0.134236, 0.137054, 0.078435, 0.086897, 0.392714, 0.384331, 0.138652, 0.093405, 0.103764]"
O=C(OC)[C@H]1C[C@H](n2cnc(NC(=O)Cc3ccc(OC)cc3)c2)C1,"[-0.619832, 0.630986, -0.256844, -0.130648, -0.120078, -0.203731, 0.1231, 0.02069, 0.105253, -0.592405, 0.302227, -0.448682, 0.626049, -0.68759, -0.316295, 0.084935, -0.128464, -0.227146, 0.258619, -0.254032, -0.127195, -0.227146, -0.128464, -0.204886, -0.203731, 0.113371, 0.113371, 0.113371, 0.127792, 0.104779, 0.104779, 0.09019, 0.142081, 0.355722, 0.131558, 0.131558, 0.119151, 0.129631, 0.105599, 0.105599, 0.105599, 0.129631, 0.119151, 0.172818, 0.104779, 0.104779]"
COC(=O)c1nc(C)sc1C(=O)c1cccs1,"[-0.125266, -0.243033, 0.576933, -0.570084, 0.032071, -0.4192, 0.296655, -0.409418, 0.106305, -0.1225, 0.457825, -0.525846, -0.14951, -0.065169, -0.114247, -0.129264, 0.108204, 0.117552, 0.117552, 0.117552, 0.157728, 0.157728, 0.157728, 0.141379, 0.146425, 0.181899]"
FC(F)(F)C(=O)N1N=C(c2ncccc2)CC1c1ccccc1,"[-0.231333, 0.682825, -0.233852, -0.228305, 0.31799, -0.533953, 0.00985, -0.297172, 0.202665, 0.178872, -0.414942, 0.113172, -0.131785, -0.029547, -0.156618, -0.254703, 0.092593, 0.039197, -0.144902, -0.087446, -0.102031, -0.087154, -0.147437, 0.096416, 0.132817, 0.129772, 0.145102, 0.145429, 0.137233, 0.09876, 0.117871, 0.108918, 0.108585, 0.1069, 0.116209]"
COc1cc(CC(C)(C#N)CO)cc(OC)c1OC,"[-0.126093, -0.214799, 0.183987, -0.310837, 0.141676, -0.223017, 0.114873, -0.388851, 0.335566, -0.541501, 0.072518, -0.606938, -0.310837, 0.183987, -0.214799, -0.126093, 0.008193, -0.245441, -0.133847, 0.104247, 0.104247, 0.104247, 0.131554, 0.113396, 0.113396, 0.133646, 0.133646, 0.133646, 0.079441, 0.079441, 0.430973, 0.131554, 0.104247, 0.104247, 0.104247, 0.098694, 0.098694, 0.098694]"
OCC1C2[NH+]3C(c4[nH]c5c(cccc5)c4C2)CC1/C(=C/C)C3,"[-0.622298, 0.103444, -0.104784, 0.087273, -0.021282, 0.087193, 0.082502, -0.319298, 0.169163, -0.043296, -0.138127, -0.145766, -0.11881, -0.204576, -0.102802, -0.18426, -0.201524, -0.043833, 0.003594, -0.106164, -0.319311, -0.07031, 0.426833, 0.054068, 0.066685, 0.07683, 0.101593, 0.346378, 0.124706, 0.367514, 0.108808, 0.102549, 0.104107, 0.125766, 0.112871, 0.098963, 0.100014, 0.105792, 0.091511, 0.100675, 0.114717, 0.112354, 0.114626, 0.1287, 0.127214]"
Cc1csc2c(=O)n(CC(C)(C)CO)cnc12,"[-0.354193, 0.092172, -0.227527, 0.106232, -0.230558, 0.50364, -0.636196, -0.077523, -0.100107, 0.179293, -0.386055, -0.386055, 0.078634, -0.616405, 0.21071, -0.458409, 0.191892, 0.124376, 0.124376, 0.124376, 0.19257, 0.102603, 0.102603, 0.110793, 0.110793, 0.110793, 0.110793, 0.110793, 0.110793, 0.05298, 0.05298, 0.442679, 0.126153]"
Cc1nc(N2CCc3ccccc3C2)nc(C)c1C[NH3+],"[-0.420922, 0.349289, -0.54215, 0.501724, -0.174357, -0.018808, -0.189561, 0.058451, -0.15776, -0.107199, -0.110514, -0.146505, 0.027886, -0.056888, -0.54215, 0.349289, -0.420922, -0.210233, 0.030549, -0.44908, 0.142351, 0.142351, 0.142351, 0.08044, 0.08044, 0.097509, 0.097509, 0.112762, 0.104569, 0.106615, 0.111619, 0.086458, 0.086458, 0.142351, 0.142351, 0.142351, 0.111352, 0.111352, 0.396222, 0.396222, 0.396222]"
COCCNc1c(C)nc(N2CCCCC2)c2ccccc12,"[-0.129302, -0.322287, 0.036445, -0.021108, -0.434548, 0.050355, 0.211795, -0.389818, -0.48645, 0.289515, -0.239927, -0.017847, -0.14209, -0.118517, -0.14209, -0.017847, -0.049966, -0.116751, -0.100766, -0.085925, -0.138037, 0.02453, 0.09474, 0.09474, 0.09474, 0.062933, 0.062933, 0.070562, 0.070562, 0.287326, 0.12086, 0.12086, 0.12086, 0.061831, 0.061831, 0.078601, 0.078601, 0.066854, 0.066854, 0.078601, 0.078601, 0.061831, 0.061831, 0.101318, 0.111637, 0.11164, 0.119486]"
FC(F)(F)c1cc(-n2cnc(NC(=O)n3c(=O)cccc3)c2)ccc1,"[-0.255614, 0.766742, -0.255614, -0.255614, -0.115155, -0.174333, 0.184153, -0.00718, 0.125923, -0.541596, 0.320526, -0.416974, 0.654888, -0.613127, -0.171613, 0.529045, -0.626244, -0.281681, 0.020802, -0.189346, 0.050206, -0.215813, -0.155891, -0.062861, -0.102448, 0.152684, 0.154534, 0.353513, 0.155506, 0.136793, 0.144578, 0.131271, 0.1552, 0.1476, 0.127518, 0.129622]"
COCC[NH2+]C1(c2nccs2)CC(C)CC(C)(C)C1,"[-0.134035, -0.299615, 0.03702, -0.039029, -0.261642, 0.228481, 0.09064, -0.355834, 0.033636, -0.213415, 0.107502, -0.247646, 0.094871, -0.361138, -0.221652, 0.244643, -0.392569, -0.392569, -0.27446, 0.095825, 0.095825, 0.095825, 0.076859, 0.076859, 0.122825, 0.122825, 0.357363, 0.357363, 0.128298, 0.194228, 0.106963, 0.106963, 0.046557, 0.107381, 0.107381, 0.107381, 0.084388, 0.084388, 0.109079, 0.109079, 0.109079, 0.109079, 0.109079, 0.109079, 0.113422, 0.113422]"
O=C(c1c(-c2ccccc2)nn2ccccc12)N1CCOCC1,"[-0.673722, 0.540884, -0.281527, 0.165255, 0.037765, -0.128094, -0.092721, -0.093399, -0.089298, -0.127563, -0.449979, 0.205508, -0.018594, -0.156189, -0.063781, -0.165053, 0.127119, -0.155238, -0.079789, 0.042951, -0.343565, 0.041084, -0.064254, 0.113373, 0.112394, 0.106707, 0.112652, 0.10675, 0.151472, 0.139651, 0.128759, 0.137913, 0.096099, 0.105149, 0.059465, 0.090728, 0.067544, 0.09183, 0.105923, 0.095794]"
Clc1nc(N)nc(NCC2(CO)CC(OC)(OC)C2)c1/C=N/O,"[-0.126793, 0.336637, -0.628671, 0.644854, -0.673131, -0.582678, 0.414599, -0.33911, -0.028435, 0.11118, 0.070299, -0.601473, -0.34044, 0.472123, -0.3551, -0.11931, -0.3551, -0.11931, -0.34044, -0.249641, 0.057769, -0.174388, -0.456454, 0.386975, 0.386975, 0.316474, 0.088848, 0.088848, 0.066133, 0.066133, 0.339588, 0.121217, 0.121217, 0.097495, 0.097495, 0.097495, 0.097495, 0.097495, 0.097495, 0.121217, 0.121217, 0.118554, 0.454644]"
[NH+](CCC1(C)c2n(CCC)c3c(cccc3)c2CCC1)(C)C,"[0.072231, -0.03567, -0.225933, 0.156812, -0.391367, 0.039741, -0.075091, -0.036596, -0.100283, -0.323037, 0.104733, -0.045387, -0.142431, -0.149281, -0.126701, -0.185632, -0.09168, -0.13236, -0.119227, -0.177122, -0.242551, -0.244113, 0.338179, 0.107535, 0.107207, 0.107664, 0.089021, 0.116883, 0.115402, 0.114335, 0.088039, 0.089141, 0.074117, 0.075119, 0.101375, 0.099845, 0.096526, 0.10582, 0.099996, 0.104108, 0.11223, 0.081805, 0.073133, 0.073224, 0.073257, 0.085411, 0.082021, 0.13893, 0.141257, 0.146338, 0.139657, 0.148996, 0.144372]"
CCN(CC)c1nc(F)c2c(c1F)S(=O)(=O)CCN2CCOC,"[-0.356569, 0.028826, -0.144611, 0.019584, -0.351443, 0.232118, -0.456363, 0.355351, -0.153554, 0.010738, -0.242613, 0.169098, -0.117088, 1.204491, -0.672072, -0.661815, -0.343491, -8.5e-05, -0.174735, -0.064348, 0.046461, -0.305048, -0.130568, 0.113288, 0.113288, 0.113288, 0.069634, 0.069634, 0.069634, 0.069634, 0.113288, 0.113288, 0.113288, 0.186685, 0.186685, 0.10398, 0.10398, 0.082702, 0.082702, 0.061303, 0.061303, 0.093377, 0.093377, 0.093377]"
COc1ccc2c(c1)S(=O)(=O)N=C(N(C)C)N2C,"[-0.134248, -0.23163, 0.261629, -0.181528, -0.139827, 0.162695, -0.182463, -0.190244, 1.241361, -0.658698, -0.658698, -0.666117, 0.484183, -0.146355, -0.219226, -0.219226, -0.108147, -0.224396, 0.109502, 0.109502, 0.109502, 0.144433, 0.145635, 0.15706, 0.111129, 0.111129, 0.111129, 0.111129, 0.111129, 0.111129, 0.122842, 0.122842, 0.122842]"
C=CCc1c(Cl)ccnc1NC(=O)OC(C)(C)C,"[-0.352101, -0.027517, -0.162492, -0.078868, 0.15108, -0.093658, -0.245371, 0.118692, -0.456805, 0.375736, -0.47742, 0.777753, -0.652246, -0.379523, 0.457627, -0.432186, -0.432186, -0.432186, 0.137741, 0.137741, 0.098212, 0.112628, 0.112628, 0.151723, 0.101872, 0.350056, 0.126563, 0.126563, 0.126563, 0.126563, 0.126563, 0.126563, 0.126563, 0.126563, 0.126563]"
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2C(=O)N(C)C,"[-0.392772, 0.230568, -0.392772, -0.116407, 0.132835, -0.198151, -0.109693, -0.138862, -0.130843, -0.060413, 0.003727, 0.074655, -0.283472, 0.026478, 0.453157, -0.67826, -0.026897, -0.232767, -0.232767, -0.15344, 0.58882, -0.647599, -0.066757, -0.229719, -0.229719, 0.118108, 0.118108, 0.118108, 0.066523, 0.118108, 0.118108, 0.118108, 0.12014, 0.105149, 0.104922, 0.105791, 0.166499, 0.116919, 0.116919, 0.116919, 0.116919, 0.116919, 0.116919, 0.121982, 0.121982, 0.121982, 0.121982, 0.121982, 0.121982]"
O=C(Nc1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc2N1,"[-0.544979, 0.478734, -0.365515, 0.235163, -0.168201, -0.147322, 0.142539, -0.151057, -0.147322, -0.168201, 0.335231, -0.553972, 1.23147, -0.651614, -0.651614, -0.217071, -0.065544, -0.100316, -0.040933, -0.184803, 0.25448, -0.349043, 0.349867, 0.1382, 0.138315, 0.138315, 0.1382, 0.137332, 0.128282, 0.121839, 0.164919, 0.374624]"
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,"[-0.797977, 0.38096, -0.192245, -0.08334, 0.016063, 0.053576, 0.004538, -0.129707, -0.223868, 0.29222, -0.739557, -0.22703, -0.126383, 0.005569, -0.12948, -0.226483, 0.29449, -0.742066, -0.227723, -0.125407, -0.078152, -0.198332, 0.329374, 0.116541, 0.108575, 0.113528, 0.126321, 0.358508, 0.361719, 0.128773, 0.112681, 0.116458, 0.128192, 0.361962, 0.361075, 0.128051, 0.112577, 0.107022, 0.128976]"
s1c2n(c(=O)c(C(C)(C)C)c(N(CC)CC)c2OC(=O)C)cc1,"[0.102114, 0.030801, -0.052228, 0.464566, -0.628792, -0.181435, 0.281238, -0.383997, -0.389301, -0.389857, 0.106093, -0.180997, 0.026053, -0.350554, 0.023238, -0.351735, 0.039886, -0.27464, 0.710288, -0.602257, -0.511113, -0.008421, -0.205088, 0.103992, 0.110977, 0.106278, 0.107071, 0.105944, 0.10548, 0.102213, 0.096385, 0.107324, 0.070817, 0.05683, 0.108511, 0.104273, 0.105979, 0.072324, 0.039423, 0.114866, 0.109013, 0.113292, 0.164122, 0.180603, 0.18115, 0.149632, 0.20964]"
CCCc1c(C(=O)[O-])sc(=O)n1C(C)C(C)=O,"[-0.324889, -0.066298, -0.188075, 0.163216, -0.238557, 0.728321, -0.781286, -0.824895, -0.025898, 0.453543, -0.584989, -0.171263, 0.067175, -0.372812, 0.547926, -0.490643, -0.534514, 0.101921, 0.101921, 0.101921, 0.071292, 0.071292, 0.105011, 0.105011, 0.099943, 0.131483, 0.131483, 0.131483, 0.163726, 0.163726, 0.163726]"
NC(=O)c1onc2ccc(OCc3ccccc3)cc12,"[-0.681447, 0.584057, -0.689652, 0.01618, -0.011979, -0.305646, 0.162065, -0.110409, -0.177541, 0.28153, -0.256174, 0.013681, 0.063749, -0.150263, -0.092795, -0.107592, -0.092795, -0.150263, -0.258356, -0.00339, 0.396249, 0.396249, 0.143762, 0.15311, 0.091416, 0.091416, 0.11438, 0.108624, 0.108502, 0.108624, 0.11438, 0.14033]"
P([O-])([O-])(=O)CCCc1cc(NCC([O-])=O)ccc1,"[1.356287, -0.999382, -0.988144, -0.986673, -0.388669, -0.066161, -0.173281, 0.152074, -0.288167, 0.250627, -0.386987, -0.106376, 0.653159, -0.751446, -0.712075, -0.257922, -0.090344, -0.205081, 0.046881, 0.045678, 0.060191, 0.057847, 0.055926, 0.056535, 0.096397, 0.251063, 0.041638, 0.046548, 0.073466, 0.057442, 0.09895]"
FC(F)(F)C(O)(C(F)(F)F)C(C(O)C#N)CCCCC,"[-0.251411, 0.738438, -0.223222, -0.231262, -0.031561, -0.547019, 0.711318, -0.241108, -0.218112, -0.24029, -0.098353, 0.189779, -0.550522, 0.314321, -0.524612, -0.167541, -0.128627, -0.121537, -0.076112, -0.330414, 0.454782, 0.127544, 0.132074, 0.443629, 0.08493, 0.08148, 0.077071, 0.074416, 0.070148, 0.07058, 0.061024, 0.061737, 0.095201, 0.096804, 0.096424]"
COc1cc(C2=Nc3ccccc3NCC2)cc(OC)c1OC,"[-0.12919, -0.22616, 0.186948, -0.287106, 0.047503, 0.276029, -0.475236, 0.113788, -0.161271, -0.155538, -0.087471, -0.220634, 0.172626, -0.397652, 0.045686, -0.236085, -0.287106, 0.186948, -0.22616, -0.12919, 0.013062, -0.232267, -0.141448, 0.102149, 0.102149, 0.102149, 0.135397, 0.106479, 0.107485, 0.106773, 0.125033, 0.32511, 0.075392, 0.075392, 0.113322, 0.113322, 0.135397, 0.102149, 0.102149, 0.102149, 0.105976, 0.105976, 0.105976]"
S1[C@H]2N(C(=O)[C@]3(N(C(=O)[C@@H]4[NH2+]CCC4)CCC3)C2)[C@@H](C(=O)N)C1,"[-0.184328, 0.121684, -0.199886, 0.474398, -0.596886, 0.144199, -0.18566, 0.45047, -0.541813, 0.021956, -0.192121, 0.000524, -0.14019, -0.16089, -0.02208, -0.129263, -0.179518, -0.247156, 0.01232, 0.617103, -0.7024, -0.655001, -0.15892, 0.073931, 0.136003, 0.371866, 0.338381, 0.107506, 0.103287, 0.089887, 0.1034, 0.09613, 0.105578, 0.078789, 0.098012, 0.082535, 0.098979, 0.107605, 0.107786, 0.129346, 0.1165, 0.139507, 0.400838, 0.328071, 0.122421, 0.117101]"
Clc1c(=O)c(Cl)c(C(Cl)(Cl)Cl)[nH]c1O,"[-0.047461, -0.188513, 0.387017, -0.645276, -0.060761, -0.049695, 0.102861, 0.263035, -0.086367, -0.086367, -0.086367, -0.303891, 0.449554, -0.473014, 0.363667, 0.461576]"
OCC(O)CSc1ccccc1C1=NCCN1,"[-0.605761, 0.044299, 0.224921, -0.649482, -0.205373, -0.14549, 0.042991, -0.12276, -0.084162, -0.079306, -0.12038, -0.025973, 0.380931, -0.598092, 0.016586, 0.013662, -0.460603, 0.438945, 0.075592, 0.075592, 0.045416, 0.421516, 0.11402, 0.11402, 0.118306, 0.116996, 0.116398, 0.121293, 0.077362, 0.077362, 0.068849, 0.068849, 0.323478]"
Cc1nc(NC(C)C)sc1C(=O)n1ccnc1,"[-0.403977, 0.330767, -0.5578, 0.354472, -0.377109, 0.258083, -0.394199, -0.394199, 0.01758, -0.293983, 0.564826, -0.569122, -0.093997, -0.092718, -0.015572, -0.472509, 0.151146, 0.141447, 0.141447, 0.141447, 0.3621, 0.057689, 0.119445, 0.119445, 0.119445, 0.119445, 0.119445, 0.119445, 0.151437, 0.134555, 0.141521]"
O=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)[NH+]1CCCCC1,"[-0.542646, 0.404264, -0.209991, 0.041195, -0.25159, 0.164461, -0.194615, -0.107725, -0.126167, -0.129296, 0.003107, 0.084989, -0.587182, 0.001687, 0.027193, -0.137875, -0.078868, -0.092948, -0.078868, -0.137875, -0.040141, -0.029308, -0.151002, -0.126053, -0.151002, -0.029308, 0.155044, 0.373045, 0.131172, 0.105572, 0.105125, 0.105142, 0.109616, 0.417467, 0.123221, 0.123831, 0.106297, 0.105374, 0.106297, 0.123831, 0.324756, 0.108961, 0.108961, 0.093281, 0.093281, 0.075403, 0.075403, 0.093281, 0.093281, 0.108961, 0.108961]"
O=Cn1c2c(OC)c(OC)cc3c2c(c1)CCN3C=O,"[-0.564629, 0.417131, -0.047053, 0.045909, 0.044931, -0.244416, -0.131889, 0.187259, -0.201906, -0.131057, -0.339729, 0.166495, -0.137288, 0.050579, -0.129632, -0.165907, -0.016471, -0.104258, 0.395904, -0.622564, 0.088309, 0.096799, 0.11129, 0.096256, 0.107509, 0.114591, 0.110613, 0.152393, 0.143961, 0.105018, 0.114968, 0.085677, 0.097535, 0.103673]"
OCCCNc1cc(Br)c2nonc2c1,"[-0.651202, 0.136636, -0.203727, 0.030859, -0.351086, 0.287108, -0.197018, 0.077078, -0.08601, 0.087427, -0.249046, 0.087757, -0.340453, 0.188448, -0.339951, 0.435566, 0.045256, 0.061309, 0.09478, 0.091683, 0.077655, 0.06312, 0.333858, 0.161154, 0.158801]"
CCOC(=O)c1cn2c3c(c4sccc4cc3c1=O)CCC2C,"[-0.363792, 0.125945, -0.294434, 0.633434, -0.641354, -0.301388, 0.086025, -0.020654, 0.105247, 0.008789, -0.032605, 0.032774, -0.154028, -0.16197, 0.062365, -0.126632, -0.109544, 0.434081, -0.643451, -0.156946, -0.186538, 0.165082, -0.400677, 0.117228, 0.119875, 0.115763, 0.069503, 0.068738, 0.127765, 0.174661, 0.147104, 0.125702, 0.100085, 0.100251, 0.110559, 0.099814, 0.072518, 0.127994, 0.127459, 0.135255]"
Cc1noc(C)c1C(C)NC(=O)C(c1c(F)cccc1F)[NH+](C)C,"[-0.390646, 0.27121, -0.400846, -0.097672, 0.283943, -0.412117, -0.219993, 0.237183, -0.388761, -0.452267, 0.513264, -0.557455, -0.030434, -0.206733, 0.287163, -0.141841, -0.25586, -0.00909, -0.25586, 0.287163, -0.141841, 0.065054, -0.246458, -0.246458, 0.143926, 0.143926, 0.143926, 0.147303, 0.147303, 0.147303, 0.072976, 0.126502, 0.126502, 0.126502, 0.351886, 0.162637, 0.156749, 0.128667, 0.156749, 0.334003, 0.148749, 0.148749, 0.148749, 0.148749, 0.148749, 0.148749]"
Clc1ccc2c(c1)N=C(N1CC[NH2+]CC1)CO2,"[-0.160254, 0.141939, -0.170894, -0.189086, 0.160526, 0.150357, -0.242485, -0.54151, 0.348836, -0.133211, -0.076299, -0.029526, -0.196687, -0.030384, -0.055043, -0.041713, -0.245998, 0.131244, 0.141926, 0.142323, 0.106301, 0.106301, 0.119933, 0.119933, 0.377077, 0.377077, 0.119933, 0.119933, 0.106301, 0.106301, 0.118426, 0.118426]"
O(N1C(N)=NC(N)=NC1(C)C)[C@H](c1ccccc1)CC,"[-0.210538, -0.160965, 0.576223, -0.636433, -0.759058, 0.629492, -0.745856, -0.768492, 0.450564, -0.429915, -0.429915, 0.123181, 0.043416, -0.140895, -0.095098, -0.112784, -0.095098, -0.140895, -0.149975, -0.3141, 0.382701, 0.382701, 0.371615, 0.371615, 0.127195, 0.127195, 0.127195, 0.127195, 0.127195, 0.127195, 0.064105, 0.113342, 0.107583, 0.107822, 0.107583, 0.113342, 0.085514, 0.085514, 0.103509, 0.103509, 0.103509]"
CC(=O)NC1=NC(=O)C2=NCN(COCCO)C2=N1,"[-0.510986, 0.708038, -0.627749, -0.437711, 0.633962, -0.651599, 0.58543, -0.626076, 0.062852, -0.282457, 0.042821, -0.071603, 0.148789, -0.297774, 0.008414, 0.104933, -0.635351, 0.337427, -0.591115, 0.170577, 0.170577, 0.170577, 0.378159, 0.166718, 0.166718, 0.083741, 0.083741, 0.072302, 0.072302, 0.062985, 0.062985, 0.438374]"
O=C([O-])CC1c2ccsc2-c2c(Cl)cccc21,"[-0.853067, 0.751703, -0.828504, -0.298889, -0.005099, 0.023642, -0.155549, -0.186607, 0.053398, -0.073536, -0.035598, 0.109979, -0.127378, -0.174975, -0.082959, -0.154525, 0.055552, 0.114492, 0.114492, 0.090865, 0.135322, 0.16163, 0.13195, 0.111949, 0.12171]"
C[NH+]1CCN(C(=O)c2c(O)n3c4c(cccc4c2=O)CC3)CC1,"[-0.24555, 0.034053, -0.072293, -0.06087, -0.156663, 0.55415, -0.660102, -0.416917, 0.441494, -0.463361, -0.112508, 0.117476, 0.04225, -0.127628, -0.103421, -0.098652, -0.10578, 0.426645, -0.669435, -0.171505, -0.023304, -0.06087, -0.072293, 0.14518, 0.14518, 0.14518, 0.341371, 0.127219, 0.127219, 0.113591, 0.113591, 0.467582, 0.128313, 0.1124, 0.110148, 0.111646, 0.111646, 0.111601, 0.111601, 0.113591, 0.113591, 0.127219, 0.127219]"
S(=O)(=O)(Oc1nc(S(=O)(=O)[C@H](CC)C)ccc1)C,"[1.365044, -0.611916, -0.611916, -0.408749, 0.472473, -0.429355, 0.076965, 1.074263, -0.660161, -0.660161, -0.087653, -0.088138, -0.317306, -0.353821, -0.153159, 0.020135, -0.237285, -0.593817, 0.121462, 0.083092, 0.083092, 0.110522, 0.110522, 0.110522, 0.128698, 0.128698, 0.128698, 0.153072, 0.143725, 0.154191, 0.249421, 0.249421, 0.249421]"
CCC1(CC)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,"[-0.319052, -0.125725, 0.145374, -0.12523, -0.326992, -0.22023, 0.093689, -0.156891, -0.079837, -0.115058, -0.107368, -0.028075, 0.253993, -0.603861, 0.55713, -0.418049, -0.024436, 0.112386, -0.635342, -0.441596, 0.560258, -0.678537, -0.260222, 0.098778, 0.104784, 0.101686, 0.071605, 0.06679, 0.069393, 0.071305, 0.102361, 0.097713, 0.096053, 0.092812, 0.09906, 0.114183, 0.104162, 0.110508, 0.096433, 0.341312, 0.070299, 0.09581, 0.077344, 0.056858, 0.439656, 0.364766]"
Cc1ccc(SCc2nc(C3CC3)c(C(C)[NH3+])s2)cc1,"[-0.377175, 0.171386, -0.159119, -0.120085, 0.056997, -0.174663, -0.208518, 0.228349, -0.452572, 0.187238, -0.066183, -0.225316, -0.225316, -0.14397, 0.234492, -0.404931, -0.481913, 0.040504, -0.120085, -0.159119, 0.12085, 0.12085, 0.12085, 0.118493, 0.114435, 0.142155, 0.142155, 0.10467, 0.117866, 0.117866, 0.117866, 0.117866, 0.103849, 0.135495, 0.135495, 0.135495, 0.400272, 0.400272, 0.400272, 0.114435, 0.118493]"
O=S(=O)(NCc1ccccc1)NC1COCC1[NH+]1CCCC1,"[-0.641558, 1.333665, -0.641558, -0.546719, 0.00069, 0.076332, -0.15355, -0.095044, -0.10753, -0.095044, -0.15355, -0.592587, 0.103521, 0.003319, -0.337367, 0.011852, 0.033611, -0.001828, -0.044175, -0.133922, -0.133922, -0.044175, 0.35909, 0.081296, 0.081296, 0.118802, 0.107221, 0.107397, 0.107221, 0.118802, 0.361985, 0.102973, 0.080937, 0.080937, 0.086353, 0.086353, 0.135373, 0.334039, 0.114167, 0.114167, 0.088199, 0.088199, 0.088199, 0.088199, 0.114167, 0.114167]"
Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O,"[-0.389642, 0.181205, -0.245611, 0.524449, -0.702415, -0.058092, -0.22371, -0.22371, 0.027972, -0.205642, 0.145815, -0.159585, -0.167857, -0.150101, 0.064859, 0.074172, -0.456862, 0.140369, 0.140369, 0.140369, 0.115202, 0.115202, 0.115202, 0.115202, 0.115202, 0.115202, 0.140319, 0.133401, 0.135174, 0.443539]"
CC1(C)OC(=O)C(c2nc3ccccc3c(=O)[nH]2)C(=O)O1,"[-0.481253, 0.57265, -0.481253, -0.34694, 0.670444, -0.560569, -0.40048, 0.444727, -0.513927, 0.247272, -0.167766, -0.046239, -0.096917, -0.074569, -0.145422, 0.580569, -0.651075, -0.406798, 0.670444, -0.560569, -0.34694, 0.158598, 0.158598, 0.158598, 0.158598, 0.158598, 0.158598, 0.24612, 0.133935, 0.118039, 0.123433, 0.117419, 0.404074]"
COC(=O)CN1C(=O)c2ncccc2S1(=O)=O,"[-0.128429, -0.250562, 0.623499, -0.579702, -0.16915, -0.31341, 0.489048, -0.549869, 0.116921, -0.340454, 0.134498, -0.104308, 0.001753, -0.160283, 1.163029, -0.542217, -0.542217, 0.115457, 0.115457, 0.115457, 0.177656, 0.177656, 0.119744, 0.15917, 0.171256]"
COc1cc(OC)c(-c2nc(C)nc(C)c2N)c(OC)c1,"[-0.127106, -0.234724, 0.328033, -0.410864, 0.279973, -0.220249, -0.123778, -0.265582, 0.200611, -0.535794, 0.469701, -0.435879, -0.529738, 0.279091, -0.399243, 0.097084, -0.65489, 0.279973, -0.220249, -0.123778, -0.410864, 0.108994, 0.108994, 0.108994, 0.144706, 0.108263, 0.108263, 0.108263, 0.136737, 0.136737, 0.136737, 0.1356, 0.1356, 0.1356, 0.337643, 0.337643, 0.108263, 0.108263, 0.108263, 0.144706]"
CCOC(=O)C([NH2+]CC1CCCO1)C(F)(F)F,"[-0.359743, 0.119069, -0.256524, 0.596648, -0.528772, -0.214753, -0.156446, -0.10185, 0.184539, -0.197225, -0.150103, 0.074517, -0.370262, 0.752962, -0.233176, -0.233176, -0.233176, 0.121986, 0.121986, 0.121986, 0.085327, 0.085327, 0.230568, 0.354432, 0.354432, 0.136237, 0.136237, 0.069987, 0.098232, 0.098232, 0.086743, 0.086743, 0.059508, 0.059508]"
S(c1cc(F)c(Nc2c(C(=O)N)cn(C)c(=O)c2)cc1)C,"[-0.077258, 0.08433, -0.283132, 0.229923, -0.142443, 0.093428, -0.351611, 0.310983, -0.25684, 0.626895, -0.685209, -0.709688, 0.04974, -0.004781, -0.230061, 0.510689, -0.719427, -0.441076, -0.133369, -0.16128, -0.350836, 0.158022, 0.308901, 0.395821, 0.395821, 0.152191, 0.124925, 0.124925, 0.124925, 0.146023, 0.136844, 0.127333, 0.14843, 0.14843, 0.14843]"
Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1,"[-0.422914, 0.363309, -0.342039, 0.245715, -0.386294, -0.255388, 0.264618, -0.284513, 0.004983, 0.77045, -0.243174, -0.243174, -0.243174, -0.256907, -0.036078, 0.552504, -0.69597, -0.360447, 0.148126, 0.148126, 0.148126, 0.149657, 0.135643, 0.135643, 0.135643, 0.192524, 0.375004]"
O=c1onc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1,"[-0.591455, 0.667931, -0.142089, -0.303421, 0.293995, -0.044027, -0.048152, -0.127202, 0.120644, -0.392811, 0.090095, -0.227382, 0.198636, -0.150313, -0.053626, -0.091762, -0.110763, 0.764475, -0.254689, -0.254689, -0.254689, -0.164988, 0.145479, 0.141819, 0.103625, 0.114512, 0.145513, 0.130336, 0.137727, 0.157269]"
COCC(c1ccccn1)n1ccnc1-c1cc2n(n1)CCC[NH2+]C2,"[-0.139885, -0.255733, 0.012142, 0.020016, 0.208403, -0.167974, -0.018155, -0.149478, 0.110451, -0.440686, -0.014688, -0.101935, -0.02988, -0.55629, 0.234711, 0.100239, -0.287807, 0.101637, 0.151499, -0.414512, -0.060431, -0.181817, -0.010963, -0.186268, -0.06807, 0.096579, 0.096579, 0.096579, 0.082219, 0.082219, 0.093141, 0.12563, 0.117242, 0.126313, 0.090026, 0.140744, 0.128055, 0.1741, 0.10833, 0.10833, 0.117122, 0.117122, 0.109923, 0.109923, 0.371031, 0.371031, 0.141618, 0.141618]"
CCOC(=O)N(Cn1nnc2ccccc12)c1ccccc1C#N,"[-0.36223, 0.132492, -0.302626, 0.691251, -0.654056, -0.27097, 0.042157, 0.048241, -0.115915, -0.336092, 0.122267, -0.138049, -0.09977, -0.073905, -0.160279, 0.070438, 0.15813, -0.165119, -0.042307, -0.089966, -0.081735, -0.04414, 0.329002, -0.494992, 0.119473, 0.119473, 0.119473, 0.073604, 0.073604, 0.140958, 0.140958, 0.135869, 0.116533, 0.11859, 0.126015, 0.159845, 0.126334, 0.127801, 0.139644]"
Cc1ccc(C[NH+](CC(=O)NC(C)(C#N)C2CC2)C(C)C)s1,"[-0.363613, 0.111146, -0.199815, -0.15304, -0.014226, -0.083408, -0.022464, -0.207798, 0.580788, -0.592841, -0.443534, 0.288711, -0.420746, 0.300588, -0.510077, -0.096352, -0.221068, -0.221068, 0.209786, -0.396755, -0.396755, -0.006937, 0.131613, 0.131613, 0.131613, 0.139059, 0.14092, 0.148796, 0.148796, 0.256688, 0.18082, 0.18082, 0.370237, 0.142974, 0.142974, 0.142974, 0.115045, 0.121797, 0.121797, 0.121797, 0.121797, 0.087844, 0.129918, 0.129918, 0.129918, 0.129918, 0.129918, 0.129918]"
CC(C)(C)OC(=O)N1C2COCC1c1c[nH]nc1C2,"[-0.432139, 0.455464, -0.432139, -0.432139, -0.349392, 0.69577, -0.666193, -0.298138, 0.102018, 0.004644, -0.319177, 0.004938, 0.089106, -0.127945, -0.062214, -0.078919, -0.458899, 0.163715, -0.223816, 0.126388, 0.126388, 0.126388, 0.126388, 0.126388, 0.126388, 0.126388, 0.126388, 0.126388, 0.08988, 0.076734, 0.076734, 0.080017, 0.080017, 0.091098, 0.152701, 0.357531, 0.111628, 0.111628]"
[O-]C(=O)c1c2c3c(cc1)CCCC3(O)N(c1ccccc1)C2=O,"[-0.814596, 0.708486, -0.814442, -0.039142, -0.111331, -0.087008, 0.09778, -0.122398, -0.119727, -0.166756, -0.098897, -0.234872, 0.41293, -0.602934, -0.270204, 0.210164, -0.19238, -0.085974, -0.122588, -0.083086, -0.193347, 0.521381, -0.595648, 0.124171, 0.121003, 0.091888, 0.09425, 0.067649, 0.083267, 0.110598, 0.104243, 0.445018, 0.116032, 0.109878, 0.106496, 0.106106, 0.123993]"
O=C(Nn1cnnc1)N1c2ccccc2Sc2ccccc21,"[-0.619142, 0.643205, -0.384138, 0.151067, 0.086369, -0.357378, -0.357378, 0.086369, -0.231708, 0.141641, -0.158539, -0.088072, -0.092988, -0.12655, -0.01404, -0.045527, -0.01404, -0.12655, -0.092988, -0.088072, -0.158539, 0.141641, 0.354082, 0.185659, 0.185659, 0.132913, 0.1134, 0.116955, 0.126712, 0.126712, 0.116955, 0.1134, 0.132913]"
Cc1cccc(CC2(N3CC(=O)N4CCC(O)CC4C3=O)CC2)c1,"[-0.375243, 0.163517, -0.180676, -0.094357, -0.171249, 0.125049, -0.246524, 0.234904, -0.163421, -0.176815, 0.528712, -0.666597, -0.170242, -0.004381, -0.222137, 0.286267, -0.660688, -0.254964, 0.007451, 0.483499, -0.642837, -0.272983, -0.272983, -0.2213, 0.118025, 0.118025, 0.118025, 0.110222, 0.105216, 0.111592, 0.101133, 0.101133, 0.140388, 0.140388, 0.08472, 0.08472, 0.101622, 0.101622, 0.033324, 0.441761, 0.11001, 0.11001, 0.106362, 0.128331, 0.128331, 0.128331, 0.128331, 0.11638]"
Cc1cc(-c2nnc3sc(-c4c(Cl)cnn4C)nn23)n(C)n1,"[-0.387667, 0.27043, -0.31934, 0.036126, 0.20967, -0.290923, -0.359986, 0.189216, 0.102339, 0.131264, -0.026436, 0.027651, -0.055906, -0.068941, -0.334729, 0.225965, -0.276702, -0.206749, 0.082098, 0.223431, -0.252646, -0.455825, 0.132847, 0.132847, 0.132847, 0.154513, 0.169875, 0.1442, 0.1442, 0.1442, 0.127375, 0.127375, 0.127375]"
Cc1nnc(OCc2cccs2)c(C(N)=[NH2+])c1C,"[-0.402766, 0.229081, -0.272214, -0.331065, 0.377717, -0.240291, 0.038524, -0.004838, -0.164142, -0.119972, -0.187513, 0.054277, -0.199153, 0.57972, -0.605773, -0.60827, 0.14014, -0.38728, 0.138154, 0.138154, 0.138154, 0.095218, 0.095218, 0.136973, 0.128934, 0.163177, 0.410214, 0.410214, 0.409205, 0.409205, 0.143666, 0.143666, 0.143666]"
COC(C(=O)n1nnc2ccccc12)c1ccccc1,"[-0.124659, -0.274733, 0.02059, 0.50284, -0.464463, -0.030789, -0.062987, -0.272745, 0.113822, -0.129576, -0.09828, -0.065827, -0.15485, 0.101383, 0.03702, -0.137433, -0.095969, -0.098187, -0.095969, -0.137433, 0.098555, 0.098555, 0.098555, 0.098032, 0.1406, 0.12152, 0.123123, 0.133148, 0.114628, 0.110215, 0.106469, 0.110215, 0.114628]"
Cc1nn(-c2ccccc2)c(N)c(-c2ccccc2)c1=O,"[-0.386172, 0.184029, -0.311882, -0.004044, 0.137447, -0.165749, -0.07734, -0.094093, -0.07734, -0.165749, 0.363927, -0.63429, -0.260015, 0.098179, -0.146487, -0.093766, -0.1036, -0.093766, -0.146487, 0.339687, -0.671461, 0.13283, 0.13283, 0.13283, 0.13794, 0.116232, 0.113738, 0.116232, 0.13794, 0.368044, 0.368044, 0.114311, 0.107695, 0.108298, 0.107695, 0.114311]"
[NH3+]C1C(=O)NCC1c1cccc(Br)c1,"[-0.448985, 0.050465, 0.537968, -0.675931, -0.389363, -0.001518, -0.096667, 0.095433, -0.158232, -0.062295, -0.157344, 0.122938, -0.144681, -0.204947, 0.402783, 0.402783, 0.402783, 0.140588, 0.382579, 0.089474, 0.089474, 0.112802, 0.122556, 0.114328, 0.129476, 0.143534]"
CCN1c2ccc(Cl)cc2C(=O)NC12CCC[NH2+]C2,"[-0.353876, 0.019816, -0.206514, 0.205353, -0.196086, -0.117916, 0.113343, -0.156806, -0.140555, -0.162859, 0.586086, -0.706934, -0.47005, 0.335203, -0.251385, -0.141421, -0.01036, -0.175925, -0.12959, 0.114312, 0.114312, 0.114312, 0.090115, 0.090115, 0.136017, 0.142512, 0.130352, 0.352394, 0.118388, 0.118388, 0.100955, 0.100955, 0.109805, 0.109805, 0.372074, 0.372074, 0.136796, 0.136796]"
CCc1[nH]c2nc(C)nn2c(=O)c1NC(=O)Nc1cccc(Cl)c1,"[-0.309225, -0.151561, 0.242738, -0.328066, 0.463471, -0.615869, 0.461047, -0.423098, -0.451556, -0.02167, 0.463354, -0.604397, -0.068125, -0.448416, 0.702154, -0.676188, -0.458388, 0.281044, -0.225933, -0.05493, -0.206031, 0.174728, -0.15668, -0.286915, 0.110226, 0.110226, 0.110226, 0.114959, 0.114959, 0.400128, 0.153714, 0.153714, 0.153714, 0.368215, 0.371973, 0.126554, 0.117303, 0.129349, 0.163253]"
Cc1nnc2c3ccccc3nc(N(C)Cc3ccccc3)n12,"[-0.429195, 0.386677, -0.390126, -0.383101, 0.285157, -0.063571, -0.098219, -0.093455, -0.070665, -0.165935, 0.22359, -0.4895, 0.462979, -0.200255, -0.214513, -0.066492, 0.082125, -0.144689, -0.094259, -0.106174, -0.094259, -0.144689, -0.172302, 0.152297, 0.152297, 0.152297, 0.119484, 0.121308, 0.119638, 0.131793, 0.11063, 0.11063, 0.11063, 0.081505, 0.081505, 0.109858, 0.106609, 0.103917, 0.106609, 0.109858]"
CCOC(=O)C1([NH+](CC)CC)Sc2cc(C)ccc2NC1=O,"[-0.357528, 0.126914, -0.2555, 0.539883, -0.49114, -0.067933, -0.041726, 3.1e-05, -0.352912, 3.1e-05, -0.352912, -0.009499, -0.028284, -0.183049, 0.160381, -0.372588, -0.144849, -0.169147, 0.177103, -0.367105, 0.512673, -0.570806, 0.119476, 0.119476, 0.119476, 0.084921, 0.084921, 0.322071, 0.118306, 0.118306, 0.129146, 0.129146, 0.129146, 0.118306, 0.118306, 0.129146, 0.129146, 0.129146, 0.133745, 0.121587, 0.121587, 0.121587, 0.119148, 0.146597, 0.385269]"
NC(=O)C(Cc1ccc(F)cc1)Cc1ccc(F)cc1,"[-0.692536, 0.636694, -0.728677, -0.105308, -0.181375, 0.086692, -0.11517, -0.231313, 0.291291, -0.178999, -0.231313, -0.11517, -0.181375, 0.086692, -0.11517, -0.231313, 0.291291, -0.178999, -0.231313, -0.11517, 0.384065, 0.384065, 0.090822, 0.089655, 0.089655, 0.114862, 0.140881, 0.140881, 0.114862, 0.089655, 0.089655, 0.114862, 0.140881, 0.140881, 0.114862]"
O=C([O-])c1sc(-c2ccccc2)nc1C(F)F,"[-0.82281, 0.703654, -0.769413, -0.156758, 0.074566, 0.171469, 0.024768, -0.113283, -0.091967, -0.085798, -0.091967, -0.113283, -0.416734, 0.09096, 0.425449, -0.231106, -0.231106, 0.111545, 0.115711, 0.114264, 0.115711, 0.111545, 0.064586]"
CC(C)CCNc1cc(-c2ccccc2)nc2nncn12,"[-0.365378, 0.129512, -0.365378, -0.189515, 0.031594, -0.35114, 0.39168, -0.394808, 0.309217, 0.016425, -0.120427, -0.095056, -0.092187, -0.095056, -0.120427, -0.561933, 0.453269, -0.486988, -0.311948, 0.096575, -0.113066, 0.102909, 0.102909, 0.102909, 0.041255, 0.102909, 0.102909, 0.102909, 0.087637, 0.087637, 0.076366, 0.076366, 0.350216, 0.161464, 0.112431, 0.11266, 0.109872, 0.11266, 0.112431, 0.176586]"
CCOC(=O)C(C#N)NC(=O)OCc1ccccc1,"[-0.375235, 0.124075, -0.278663, 0.590788, -0.523474, -0.004397, 0.316106, -0.466015, -0.466609, 0.750597, -0.676065, -0.315452, 0.03797, 0.063763, -0.148305, -0.095883, -0.102813, -0.095883, -0.148305, 0.122685, 0.122685, 0.122685, 0.082021, 0.082021, 0.185784, 0.371821, 0.086662, 0.086662, 0.113129, 0.109232, 0.106053, 0.109232, 0.113129]"
ClCC([NH2+]CC(O)Cn1c([N+]([O-])=O)ncc1)(C)C,"[-0.163788, -0.141642, 0.342123, -0.237579, -0.073347, 0.200654, -0.590072, -0.127702, 0.045908, 0.202257, 0.558584, -0.404872, -0.435404, -0.455142, 0.022444, -0.052099, -0.429633, -0.436614, 0.143093, 0.141385, 0.362336, 0.335983, 0.141114, 0.125428, 0.08797, 0.434042, 0.123109, 0.124908, 0.148783, 0.179678, 0.138464, 0.130544, 0.141043, 0.134371, 0.142357, 0.141317]"
Cc1cccc(S(=O)(=O)N(CC(=O)[O-])C(C)(C)C)c1,"[-0.380552, 0.174667, -0.136753, -0.075385, -0.102086, -0.104051, 1.144629, -0.655612, -0.64078, -0.322947, -0.17208, 0.704961, -0.780889, -0.854623, 0.379443, -0.412394, -0.421167, -0.407423, -0.150284, 0.126227, 0.126824, 0.124396, 0.122549, 0.122303, 0.130917, 0.121051, 0.119234, 0.122409, 0.126815, 0.110859, 0.120934, 0.109185, 0.122547, 0.123943, 0.119829, 0.135695, 0.127609]"
O=c1oc2c(cccc2)c2c1[C@@H](CC(C)C)C(C#N)=C(N)O2,"[-0.60409, 0.592272, -0.272621, 0.272344, -0.111816, -0.085658, -0.115265, -0.047488, -0.210679, 0.266467, -0.234798, 0.053698, -0.203612, 0.127037, -0.364305, -0.363261, -0.297734, 0.38168, -0.638403, 0.464462, -0.643068, -0.192838, 0.125437, 0.119453, 0.121948, 0.152684, 0.087154, 0.082912, 0.084231, 0.042465, 0.102548, 0.104052, 0.101683, 0.094622, 0.106824, 0.105236, 0.400819, 0.395608]"
Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NC(C)CO)cc12,"[-0.381701, 0.248655, -0.42541, 0.111037, 0.076573, -0.145562, -0.085341, -0.072487, -0.147705, 0.087881, -0.106641, 0.033786, 0.054874, -0.141186, 0.553094, -0.685953, -0.416424, 0.181642, -0.394644, 0.068528, -0.631237, -0.111106, -0.100238, 0.136319, 0.136319, 0.136319, 0.140884, 0.120598, 0.124073, 0.140657, 0.341139, 0.056925, 0.122084, 0.122084, 0.122084, 0.064338, 0.064338, 0.429944, 0.171461]"
Sc1c(C(=O)N(C2CCCC2)CC([O-])=O)cccc1C,"[-0.222271, 0.015228, -0.073203, 0.497304, -0.681128, -0.160859, 0.143806, -0.191712, -0.114373, -0.110898, -0.183938, -0.179093, 0.719746, -0.848347, -0.782217, -0.122066, -0.089506, -0.150605, 0.121057, -0.374707, 0.191801, 0.05636, 0.083172, 0.084257, 0.071127, 0.065894, 0.067766, 0.065721, 0.073106, 0.078101, 0.121775, 0.111806, 0.118989, 0.111547, 0.116833, 0.117343, 0.125875, 0.126308]"
O=c1n(C)c(=O)cc(N(/N=C/C=C/c2ccccc2)CC)[nH]1,"[-0.683296, 0.676351, -0.181957, -0.203331, 0.569626, -0.67599, -0.503954, 0.376317, -0.060363, -0.314457, 0.134963, -0.157047, -0.077498, 0.089144, -0.140089, -0.096978, -0.09483, -0.096978, -0.140089, -0.004939, -0.352505, -0.447613, 0.122599, 0.122599, 0.122599, 0.168294, 0.114909, 0.123075, 0.123644, 0.115766, 0.110123, 0.109096, 0.110123, 0.115766, 0.101496, 0.101496, 0.115291, 0.115291, 0.115291, 0.378052]"
O=C([O-])CC(c1ccccc1)N1CCCS1(=O)=O,"[-0.853581, 0.745786, -0.808258, -0.340904, 0.129994, 0.051501, -0.138776, -0.0951, -0.105878, -0.0951, -0.138776, -0.350128, -0.029519, -0.121409, -0.324178, 1.235218, -0.675841, -0.675841, 0.118638, 0.118638, 0.049805, 0.112373, 0.108841, 0.108714, 0.108841, 0.112373, 0.083988, 0.083988, 0.107238, 0.107238, 0.185058, 0.185058]"
OCc1cccc(I)c1Br,"[-0.621917, 0.090073, 0.023309, -0.1248, -0.069193, -0.108617, 0.016284, -0.081664, 0.027751, -0.085796, 0.418136, 0.068383, 0.068383, 0.12646, 0.121031, 0.13218]"
COc1cc(OC)c(-c2ncoc2C(=O)[O-])c(OC)c1,"[-0.128635, -0.239274, 0.316551, -0.357844, 0.266638, -0.28937, -0.114859, -0.194399, 0.161514, -0.47328, 0.246001, -0.162768, -0.01098, 0.674227, -0.770974, -0.821931, 0.266638, -0.28937, -0.114859, -0.357844, 0.108244, 0.108244, 0.108244, 0.158969, 0.099081, 0.099081, 0.099081, 0.157661, 0.099081, 0.099081, 0.099081, 0.158969]"
CN(C)C(=O)c1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.239614, -0.040125, -0.221412, 0.444263, -0.65447, 0.105531, -0.345502, -0.001694, 0.238519, -0.244987, 0.152551, -0.270503, -0.259573, -0.136462, -0.155719, 1.26952, -0.797817, -0.623301, -0.657747, 0.111834, 0.12195, 0.126901, 0.115998, 0.117488, 0.119568, 0.131975, 0.085228, 0.131955, 0.131172, 0.124238, 0.133214, 0.163427, 0.404511, 0.419085]"
Cn1cnnc1C1C([NH3+])CCCN1C(=O)OC(C)(C)C,"[-0.237523, 0.041731, 0.099419, -0.384163, -0.385019, 0.209577, -0.003377, 0.157014, -0.467276, -0.191696, -0.141661, -0.023861, -0.264907, 0.681804, -0.576736, -0.353068, 0.454054, -0.432157, -0.432157, -0.432157, 0.137095, 0.137095, 0.137095, 0.172173, 0.117476, 0.089197, 0.398827, 0.398827, 0.398827, 0.104137, 0.104137, 0.092033, 0.092033, 0.085108, 0.085108, 0.125888, 0.125888, 0.125888, 0.125888, 0.125888, 0.125888, 0.125888, 0.125888, 0.125888]"
CCC(C)n1c(=O)n(C2CC[NH2+]C2)c(=O)c2c1nc(C)n2C,"[-0.320096, -0.128029, 0.19181, -0.387034, -0.220091, 0.595856, -0.623529, -0.26167, 0.143058, -0.205522, 0.013043, -0.190837, -0.049102, 0.493157, -0.578907, -0.184528, 0.292545, -0.544236, 0.380867, -0.432857, 0.035221, -0.223021, 0.103451, 0.103451, 0.103451, 0.07517, 0.07517, 0.06473, 0.120666, 0.120666, 0.120666, 0.07851, 0.104517, 0.104517, 0.10094, 0.10094, 0.375933, 0.375933, 0.113951, 0.113951, 0.155508, 0.155508, 0.155508, 0.126921, 0.126921, 0.126921]"
Cc1c(O)n(C2CCCCC2)c(=O)n(-c2ccccc2)c1=O,"[-0.321754, -0.258067, 0.413888, -0.444725, -0.232565, 0.147238, -0.190119, -0.117182, -0.129963, -0.117182, -0.190119, 0.619588, -0.640509, -0.282269, 0.189508, -0.171668, -0.08597, -0.099158, -0.08597, -0.171668, 0.527533, -0.636743, 0.124774, 0.124774, 0.124774, 0.462566, 0.069434, 0.08583, 0.08583, 0.070038, 0.070038, 0.069394, 0.069394, 0.070038, 0.070038, 0.08583, 0.08583, 0.135274, 0.113915, 0.110917, 0.113915, 0.135274]"
Fc1ccc(C[NH+]2CCC3(OC(CCF)c4c3cccc4)CC2)cc1,"[-0.169457, 0.30247, -0.228654, -0.113116, 0.039349, -0.108807, 0.010487, -0.032999, -0.238161, 0.273405, -0.397598, 0.186558, -0.252381, 0.126527, -0.225066, -0.001824, -0.03065, -0.126265, -0.105177, -0.098516, -0.132524, -0.246793, -0.027125, -0.111455, -0.229623, 0.152173, 0.13927, 0.136276, 0.134419, 0.321173, 0.115961, 0.127613, 0.116347, 0.114359, 0.055758, 0.105329, 0.106047, 0.061813, 0.058453, 0.12219, 0.110517, 0.10945, 0.113308, 0.12831, 0.110634, 0.106639, 0.109434, 0.130298, 0.151622]"
s1scc2n(-c3ccc(OC)cc3)c(=O)c(NC(=O)C)c1-2,"[0.073, 0.072588, -0.223659, 0.140139, -0.18452, 0.15683, -0.151278, -0.20334, 0.26038, -0.248266, -0.128755, -0.223637, -0.139787, 0.460843, -0.596205, 0.019642, -0.375393, 0.67606, -0.707748, -0.494682, -0.103991, 0.208901, 0.134211, 0.135854, 0.112519, 0.10444, 0.103034, 0.135781, 0.136762, 0.355381, 0.167973, 0.155355, 0.171569]"
S=C(N)C1(c2ncccc2)SCCCS1,"[-0.631074, 0.390648, -0.525336, -0.007954, 0.216468, -0.412911, 0.098071, -0.139287, -0.028353, -0.162679, -0.154351, -0.128417, -0.113389, -0.128417, -0.154351, 0.390014, 0.390014, 0.094763, 0.127421, 0.122795, 0.109942, 0.117128, 0.117128, 0.088936, 0.088936, 0.117128, 0.117128]"
OC(c1ccccc1)c1ncncc1Br,"[-0.600848, 0.164362, 0.026943, -0.139957, -0.093544, -0.107048, -0.093544, -0.139957, 0.208734, -0.425063, 0.277715, -0.40361, 0.11554, -0.012485, -0.064309, 0.441795, 0.067523, 0.109169, 0.107883, 0.107087, 0.107883, 0.109169, 0.104883, 0.131674]"
COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C)cc1,"[-0.134167, -0.2215, 0.297548, -0.217773, -0.045761, -0.162321, 1.147957, -0.633624, -0.633624, -0.346646, -0.059792, 0.171127, -0.392219, -0.286026, 0.610299, -0.703127, -0.165356, -0.216677, -0.216677, 0.279976, -0.40906, -0.045761, -0.217773, 0.111907, 0.111907, 0.111907, 0.148, 0.132526, 0.101009, 0.101009, 0.060668, 0.117377, 0.117377, 0.117377, 0.106831, 0.106831, 0.106831, 0.106831, 0.106831, 0.106831, 0.06211, 0.128763, 0.128763, 0.128763, 0.132526, 0.148]"
CCOC(=O)C1N=CN=C1C(=O)NCc1ccccc1,"[-0.361379, 0.122134, -0.277542, 0.622582, -0.576339, -0.081102, -0.42041, 0.266053, -0.377068, 0.16855, 0.509013, -0.632461, -0.359355, -0.009724, 0.072096, -0.147699, -0.09467, -0.103838, -0.09467, -0.147699, 0.119833, 0.119833, 0.119833, 0.077544, 0.077544, 0.190672, 0.150442, 0.337283, 0.088202, 0.088202, 0.115563, 0.107486, 0.108041, 0.107486, 0.115563]"
C[NH+](C)CCCn1c(N)nnc1SCc1ccccc1,"[-0.248398, 0.075242, -0.248398, -0.039719, -0.184927, -0.017282, -0.135654, 0.501787, -0.700786, -0.527015, -0.407651, 0.215816, -0.075752, -0.173001, 0.105001, -0.148246, -0.09399, -0.098911, -0.09399, -0.148246, 0.144097, 0.144097, 0.144097, 0.337723, 0.144097, 0.144097, 0.144097, 0.119633, 0.119633, 0.101488, 0.101488, 0.116378, 0.116378, 0.384354, 0.384354, 0.120636, 0.120636, 0.115794, 0.109334, 0.106575, 0.109334, 0.115794]"
C=C[C@](C)(O)C(=O)Nc1cc(Cl)cc(Cl)c1,"[-0.290876, -0.131055, 0.279397, -0.42951, -0.632838, 0.494297, -0.547973, -0.389366, 0.297643, -0.278577, 0.194268, -0.127343, -0.261779, 0.194268, -0.127343, -0.278577, 0.143379, 0.143379, 0.117327, 0.135041, 0.135041, 0.135041, 0.422916, 0.333359, 0.155362, 0.159156, 0.155362]"
N#CN/C(=N\C(CC(C)C)(C)C)Nc1cnccc1,"[-0.632778, 0.507561, -0.406672, 0.531163, -0.560542, 0.373736, -0.229874, 0.13168, -0.367055, -0.367055, -0.42244, -0.42244, -0.463264, 0.204627, -0.007738, -0.420924, 0.072968, -0.127143, -0.134721, 0.363737, 0.076828, 0.076828, 0.042132, 0.102456, 0.102456, 0.102456, 0.102456, 0.102456, 0.102456, 0.123821, 0.123821, 0.123821, 0.123821, 0.123821, 0.123821, 0.358079, 0.115435, 0.087366, 0.129594, 0.133255]"
O=C([O-])c1csc(-c2csc3ccccc23)n1,"[-0.815361, 0.682087, -0.815383, 0.067815, -0.224427, 0.09521, 0.170637, -0.029178, -0.16963, 0.070163, 0.007318, -0.136715, -0.092925, -0.094218, -0.138843, 0.027363, -0.411189, 0.185583, 0.16508, 0.128721, 0.111897, 0.111015, 0.10498]"
Cn1c(=O)[nH]c(O)c(C2c3[nH]c4ccccc4c3CC[NH+]2C)c1=O,"[-0.20675, -0.188762, 0.676741, -0.662021, -0.474649, 0.524192, -0.472166, -0.38126, 0.083771, 0.093288, -0.316034, 0.172117, -0.204905, -0.115842, -0.14503, -0.141287, -0.040346, -0.099813, -0.156526, -0.028754, 0.000665, -0.228509, 0.511337, -0.586752, 0.125438, 0.125438, 0.125438, 0.421838, 0.490953, 0.127326, 0.347318, 0.128213, 0.102011, 0.103471, 0.110205, 0.101721, 0.101721, 0.114166, 0.114166, 0.335669, 0.137402, 0.137402, 0.137402]"
Cc1nc(-c2ccccc2O)n(CC[NH+]2CCOCC2)n1,"[-0.418816, 0.427747, -0.587925, 0.267795, -0.152706, -0.09584, -0.139539, -0.059478, -0.224163, 0.308435, -0.525761, 0.124433, -0.08627, -0.065336, 0.004794, -0.092249, 0.037273, -0.338547, 0.037273, -0.092249, -0.440536, 0.146335, 0.146335, 0.146335, 0.129428, 0.11354, 0.114503, 0.140448, 0.429632, 0.127304, 0.127304, 0.121386, 0.121386, 0.334014, 0.139091, 0.139091, 0.089337, 0.089337, 0.089337, 0.089337, 0.139091, 0.139091]"
Cc1cc(=O)n2ccc(C[NH+]3CCOCC3)c(O)c2n1,"[-0.412715, 0.396937, -0.413291, 0.541272, -0.662203, -0.065201, 0.00495, -0.167936, -0.015205, -0.085574, 0.008666, -0.092978, 0.043408, -0.350385, 0.043408, -0.092978, 0.185732, -0.454595, 0.257374, -0.505549, 0.141506, 0.141506, 0.141506, 0.171012, 0.127769, 0.168567, 0.144311, 0.144311, 0.328496, 0.136679, 0.136679, 0.085498, 0.085498, 0.085498, 0.085498, 0.136679, 0.136679, 0.439173]"
O(c1nn2c(nnc2C=C)c2c1cccc2)Cc1ncccc1,"[-0.215202, 0.363671, -0.3498, 0.096723, 0.206756, -0.373579, -0.366824, 0.256274, -0.128044, -0.249176, 0.016455, -0.052896, -0.086562, -0.082201, -0.0633, -0.105695, -0.004958, 0.237153, -0.451937, 0.111332, -0.151795, -0.027634, -0.176907, 0.131336, 0.136587, 0.147587, 0.122793, 0.124716, 0.126191, 0.124629, 0.093885, 0.106544, 0.091754, 0.129964, 0.123807, 0.138352]"
Fc1ccc(C[C@]2(C)Oc3c(cc(C(=O)NCCO)cc3)C2)cc1,"[-0.174625, 0.291964, -0.234394, -0.117145, 0.093315, -0.270715, 0.362934, -0.434582, -0.329918, 0.233297, 0.012209, -0.146264, -0.093324, 0.553605, -0.702666, -0.39209, -0.012846, 0.104499, -0.645688, -0.097679, -0.218085, -0.248761, -0.117145, -0.234394, 0.145838, 0.118003, 0.106902, 0.106902, 0.129662, 0.129662, 0.129662, 0.1287, 0.344933, 0.081847, 0.081847, 0.060464, 0.060464, 0.440981, 0.121205, 0.137907, 0.11484, 0.11484, 0.118003, 0.145838]"
S=P(Oc1nc(CC)nc(OCC)c1)(OC)OC,"[-0.535964, 1.09104, -0.410742, 0.511714, -0.512511, 0.465653, -0.161873, -0.305802, -0.526154, 0.467145, -0.243438, 0.125137, -0.360422, -0.433378, -0.364517, -0.082773, -0.352743, -0.074706, 0.089105, 0.092858, 0.098782, 0.102868, 0.112706, 0.059718, 0.058568, 0.113205, 0.11479, 0.107027, 0.16468, 0.098451, 0.096705, 0.09877, 0.094596, 0.104622, 0.096882]"
O=C([O-])C1N=c2ccccc2=C1NS(=O)(=O)Cc1ccccc1,"[-0.789624, 0.705092, -0.778118, -0.043692, -0.633225, 0.265632, -0.197017, -0.045764, -0.141592, -0.087698, -0.128625, 0.256599, -0.4848, 1.245056, -0.599859, -0.599859, -0.385521, 0.115094, -0.146894, -0.094143, -0.094961, -0.094143, -0.146894, 0.14445, 0.119975, 0.109509, 0.110876, 0.099125, 0.356026, 0.195914, 0.195914, 0.11929, 0.111799, 0.110987, 0.111799, 0.11929]"
Nc1nc(N)nc(CSc2nnc(C3=c4ccccc4=NC3)o2)n1,"[-0.663457, 0.663224, -0.704714, 0.665935, -0.682413, -0.657562, 0.505262, -0.241114, 0.006063, 0.312115, -0.345311, -0.309226, 0.344496, -0.040853, 0.019578, -0.118117, -0.074866, -0.052231, -0.174314, 0.249263, -0.488921, -0.0537, -0.197279, -0.641805, 0.390187, 0.391899, 0.403046, 0.399573, 0.16662, 0.14107, 0.11013, 0.122154, 0.124616, 0.131294, 0.15235, 0.147006]"
N#Cc1ccc(Cl)cc1I,"[-0.497768, 0.317228, -0.003857, -0.002505, -0.16836, 0.190306, -0.105786, -0.16836, -0.002505, -0.035694, 0.153791, 0.161755, 0.161755]"
[NH3+]C(c1c(F)c(F)c(Cl)c(F)c1F)C(F)(F)F,"[-0.472261, 0.001299, -0.150505, 0.162423, -0.101341, 0.137421, -0.102915, -0.037522, -0.008582, 0.137421, -0.102915, 0.162423, -0.101341, 0.725548, -0.234849, -0.234849, -0.234849, 0.419783, 0.419783, 0.419783, 0.196043]"
COc1ncc(Cl)cc1I,"[-0.115416, -0.237631, 0.383717, -0.409203, 0.046858, 0.091053, -0.121141, -0.117783, -0.08199, -0.049597, 0.115849, 0.102268, 0.103451, 0.123008, 0.166555]"
O=C([O-])c1c(O)ccc2c1C(C(O)C(O)C(=O)[O-])[NH2+]CC2,"[-0.757567, 0.681941, -0.739213, -0.260665, 0.341057, -0.581937, -0.236959, -0.101701, 0.017917, 0.03521, 0.052567, 0.154623, -0.601801, 0.030522, -0.572046, 0.660979, -0.754408, -0.769586, -0.208889, -0.000616, -0.18558, 0.397607, 0.135255, 0.121124, 0.097683, 0.062508, 0.372821, 0.082238, 0.40161, 0.357662, 0.357662, 0.099884, 0.099884, 0.105108, 0.105108]"
COCc1nn(C2CCCC2)c(Cl)c1C(=O)[O-],"[-0.130412, -0.307093, 0.027703, 0.18473, -0.454685, 0.092207, 0.121588, -0.183396, -0.117347, -0.117347, -0.183396, 0.157937, -0.028612, -0.279747, 0.728172, -0.808292, -0.840088, 0.096153, 0.096153, 0.096153, 0.078932, 0.078932, 0.079731, 0.083479, 0.083479, 0.069528, 0.069528, 0.069528, 0.069528, 0.083479, 0.083479]"
S1C(N2CCN(C(=O)c3cc(COC)ccc3)CC2)=NCC1(C)C,"[-0.206226, 0.308981, -0.188408, -0.041203, -0.044374, -0.133151, 0.504644, -0.692479, -0.034638, -0.176955, 0.079174, 0.025994, -0.291363, -0.135907, -0.143059, -0.076191, -0.134369, -0.044374, -0.041203, -0.513886, -0.015878, 0.247994, -0.3996, -0.3996, 0.08884, 0.08884, 0.096769, 0.096769, 0.131219, 0.071566, 0.071566, 0.094026, 0.094026, 0.094026, 0.108031, 0.115438, 0.125526, 0.096769, 0.096769, 0.08884, 0.08884, 0.086911, 0.086911, 0.120733, 0.120733, 0.120733, 0.120733, 0.120733, 0.120733]"
BrCCCCCC(=O)N/C(C([O-])=O)=C\C,"[-0.243486, -0.054009, -0.12974, -0.11928, -0.10634, -0.280613, 0.602206, -0.622549, -0.393889, 0.022115, 0.652705, -0.816941, -0.789548, -0.093269, -0.314598, 0.113595, 0.114312, 0.082942, 0.083257, 0.075881, 0.076165, 0.072829, 0.072468, 0.120966, 0.1225, 0.311887, 0.100922, 0.117301, 0.106666, 0.115543]"
CC(=O)C(C)c1nnc2ccc(Br)nn12,"[-0.480952, 0.583399, -0.563204, -0.123564, -0.3351, 0.230779, -0.299902, -0.381538, 0.250339, -0.080272, -0.140625, 0.235906, -0.068444, -0.261617, 0.101543, 0.160555, 0.160555, 0.160555, 0.117228, 0.123371, 0.123371, 0.123371, 0.185858, 0.17839]"
CN=c1oc2ccc(Br)cc2cc1C(N)=O,"[-0.159015, -0.434539, 0.402001, -0.209943, 0.244769, -0.18864, -0.094103, 0.090967, -0.137376, -0.148546, -0.009808, -0.026581, -0.182042, 0.634137, -0.665512, -0.73263, 0.098625, 0.098625, 0.098625, 0.159551, 0.141198, 0.151792, 0.142574, 0.362936, 0.362936]"
O=c1n([C@H]2ON(C)[C@](CO)(C)C2)cc(C)c(=O)[nH]1,"[-0.68202, 0.670252, -0.193299, 0.295576, -0.289961, -0.067485, -0.259769, 0.201732, 0.043774, -0.6006, -0.418633, -0.289672, 0.045477, -0.084832, -0.339721, 0.571726, -0.657145, -0.469165, 0.086621, 0.102826, 0.117751, 0.127853, 0.0622, 0.067469, 0.425337, 0.123065, 0.131162, 0.140546, 0.135915, 0.122175, 0.107365, 0.121323, 0.133084, 0.118977, 0.400097]"
COC(=O)c1ncsc1-c1cc(OC)c(OC)c(OC)c1,"[-0.124907, -0.26183, 0.596886, -0.586263, 0.002326, -0.379671, 0.03424, 0.11432, 0.003643, 0.099136, -0.273778, 0.185895, -0.232011, -0.128012, 0.02241, -0.224822, -0.137611, 0.185895, -0.232011, -0.128012, -0.273778, 0.115278, 0.115278, 0.115278, 0.176858, 0.143982, 0.101852, 0.101852, 0.101852, 0.105397, 0.105397, 0.105397, 0.101852, 0.101852, 0.101852, 0.143982]"
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,"[-0.58159, 0.60062, -0.399746, 0.424744, -0.548191, 0.103168, -0.589249, -0.093338, -0.14333, 0.181224, -0.082018, -0.348219, -0.3717, -0.15797, -0.23022, 0.298909, -0.603871, -0.092434, -0.179968, 0.228316, -0.379864, -0.379864, -0.18892, -0.11512, -0.160999, 0.426864, 0.080735, 0.44895, 0.108167, 0.094654, 0.138582, 0.138582, 0.112948, 0.112948, 0.112948, 0.081864, 0.081864, 0.101169, 0.101169, 0.433425, 0.098185, 0.107137, 0.107137, 0.107137, 0.107137, 0.107137, 0.107137, 0.080274, 0.080274, 0.075008, 0.075008, 0.091594, 0.091594]"
COC(=O)c1c(NCC2CCCO2)c2cccc(Cl)c2[nH]c1=O,"[-0.128814, -0.253255, 0.623146, -0.611906, -0.420111, 0.295397, -0.262249, -0.074744, 0.188307, -0.196236, -0.154303, 0.073373, -0.379557, -0.077382, -0.10058, -0.102767, -0.120065, 0.046367, -0.096747, 0.178567, -0.393675, 0.584472, -0.706081, 0.109716, 0.109716, 0.109716, 0.322255, 0.098228, 0.098228, 0.054092, 0.093155, 0.093155, 0.087682, 0.087682, 0.059868, 0.059868, 0.09404, 0.125258, 0.144192, 0.341987]"
CCc1nccn1S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N,"[-0.305372, -0.174317, 0.356064, -0.491971, -0.02605, -0.08807, -0.234384, 1.112326, -0.523303, -0.523303, 0.026249, -0.313775, 0.315496, -0.419154, 0.001996, -0.034091, 0.168165, -0.39377, -0.031631, 0.316672, -0.447177, 0.104256, 0.104256, 0.104256, 0.100816, 0.100816, 0.136352, 0.153655, 0.150842, 0.150842, 0.150842, 0.150822, 0.150822, 0.150822]"
CCn1nc(-c2cccnc2)c2cc(C(=O)[O-])sc12,"[-0.350406, -0.000899, 0.154936, -0.412244, 0.119547, 0.008544, -0.06551, -0.137783, 0.101694, -0.42243, 0.074069, -0.088845, -0.116277, -0.137428, 0.704073, -0.818409, -0.812208, 0.03992, 0.021863, 0.117317, 0.117317, 0.117317, 0.098483, 0.098483, 0.117418, 0.132566, 0.092298, 0.102438, 0.144157]"
C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C,"[-0.355241, -0.006021, -0.215898, 0.249342, -0.215898, -0.006021, -0.355241, -0.199664, -0.12999, -0.020637, -0.211574, 0.524092, -0.66633, -0.303791, 0.277901, -0.401433, -0.463385, 0.718057, -0.777832, -0.483857, 0.251613, -0.402542, 0.134542, 0.134542, 0.084028, 0.099027, 0.099027, 0.099027, 0.099027, 0.084028, 0.134542, 0.134542, 0.093545, 0.093545, 0.088234, 0.088234, 0.072831, 0.072831, 0.139806, 0.139806, 0.139806, 0.383197, 0.364015, 0.048763, 0.12247, 0.12247, 0.12247]"
O=C(OCC)C1(Cc2c3c([nH]c2)cccc3)N(C(=O)C)CCCC1O,"[-0.581831, 0.553017, -0.253512, 0.116792, -0.36344, 0.038782, -0.220096, -0.055139, -0.048594, 0.164714, -0.283575, -0.05105, -0.202415, -0.125446, -0.1457, -0.138621, -0.205666, 0.606481, -0.687007, -0.477326, -0.009829, -0.136766, -0.208173, 0.211041, -0.606933, 0.074576, 0.078739, 0.119157, 0.120722, 0.1202, 0.093549, 0.105407, 0.359635, 0.124405, 0.124606, 0.104079, 0.10257, 0.104118, 0.15016, 0.168092, 0.153408, 0.071443, 0.084101, 0.097647, 0.085725, 0.093865, 0.097795, 0.054263, 0.42203]"
s1c(NC(=O)N)c(C(=O)N)cc1C#Cc1csc(C#N)c1,"[0.027911, 0.208442, -0.427858, 0.7693, -0.715053, -0.736586, -0.208015, 0.62437, -0.700545, -0.684003, -0.152236, 0.040053, -0.114485, -0.120294, 0.127406, -0.192117, 0.154057, -0.055143, 0.330245, -0.496846, -0.137181, 0.346911, 0.403499, 0.403499, 0.384974, 0.384974, 0.160715, 0.201035, 0.172972]"
Cc1ccccc1-n1nc(C)c(=O)c(-c2nc3ccccc3[nH]2)c1N,"[-0.373706, 0.10777, -0.14698, -0.082506, -0.093135, -0.151403, 0.060463, 0.008885, -0.291679, 0.184324, -0.386864, 0.360424, -0.662935, -0.331915, 0.388858, -0.605348, 0.150808, -0.168213, -0.114982, -0.107566, -0.189583, 0.151217, -0.34007, 0.382419, -0.623279, 0.127256, 0.127256, 0.127256, 0.116968, 0.113898, 0.116837, 0.135487, 0.135249, 0.135249, 0.135249, 0.124041, 0.10505, 0.108676, 0.132858, 0.381586, 0.37604, 0.37604]"
COC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2C1c1ccco1,"[-0.132254, -0.225205, 0.603472, -0.61828, -0.304083, 0.349846, -0.421511, -0.375611, 0.489888, -0.334996, 0.155108, -0.17049, -0.096385, -0.089212, -0.15692, 0.095101, -0.146817, 0.089558, 0.12957, -0.219109, -0.197178, 0.034002, -0.16099, 0.113292, 0.113292, 0.113292, 0.151708, 0.151708, 0.151708, 0.401212, 0.416439, 0.148214, 0.119806, 0.117348, 0.138188, 0.119214, 0.162669, 0.152456, 0.131949]"
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NC(C)CC)ccc21,"[-0.325381, -0.108138, -0.0459, -0.1386, 0.504386, -0.447537, -0.637653, 1.233276, -0.655721, -0.655721, -0.204723, -0.07343, -0.049487, 0.549947, -0.694007, -0.419669, 0.223771, -0.391838, -0.132448, -0.322619, -0.060899, -0.166934, 0.205488, 0.106958, 0.106958, 0.106958, 0.079047, 0.079047, 0.105911, 0.105911, 0.165473, 0.165473, 0.165473, 0.14022, 0.341286, 0.051283, 0.116007, 0.116007, 0.116007, 0.077089, 0.077089, 0.100991, 0.100991, 0.100991, 0.143636, 0.145038]"
Cn1nnnc1SC(CC[NH3+])c1ccccc1,"[-0.260807, 0.173151, -0.185904, -0.123242, -0.341436, 0.181613, -0.052748, 0.00638, -0.197109, 0.05678, -0.433441, 0.054622, -0.146636, -0.089242, -0.104705, -0.089242, -0.146636, 0.148034, 0.148034, 0.148034, 0.100284, 0.117537, 0.117537, 0.092312, 0.092312, 0.395079, 0.395079, 0.395079, 0.112485, 0.108672, 0.106968, 0.108672, 0.112485]"
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCOC[C@@H]2C)c1=O,"[-0.330192, -0.064161, -0.00884, -0.259374, 0.633073, -0.592552, -0.274955, -4.9e-05, -0.070964, -0.32824, 0.637635, -0.579092, -0.299899, 0.086645, -0.255297, -0.065059, 0.05918, -0.351323, 0.020966, 0.125288, -0.399339, 0.631364, -0.573652, 0.142062, 0.143259, 0.106185, 0.116081, 0.108248, 0.105789, 0.113426, 0.111424, 0.141848, 0.146925, 0.103775, 0.10313, 0.07454, 0.062227, 0.083485, 0.054179, 0.061727, 0.074713, 0.056205, 0.118563, 0.121496, 0.109548]"
O=C1N(CC)[C@H](C)[C@@H](C(=O)C)[C@H](CCc2ccccc2)N1,"[-0.76611, 0.639109, -0.22853, 0.04925, -0.361838, 0.167453, -0.3922, -0.235806, 0.565029, -0.561125, -0.493401, 0.181566, -0.186646, -0.172942, 0.109246, -0.159142, -0.097252, -0.119423, -0.097481, -0.161105, -0.489556, 0.078581, 0.068185, 0.108245, 0.115667, 0.107134, 0.046031, 0.125078, 0.125358, 0.1305, 0.114709, 0.152538, 0.159101, 0.180722, 0.050733, 0.087442, 0.107714, 0.081576, 0.092783, 0.103846, 0.105129, 0.106363, 0.104087, 0.111721, 0.347664]"
COc1ccc(Cc2nsc(Cl)n2)cc1OC,"[-0.134272, -0.193321, 0.143067, -0.215643, -0.152767, 0.109378, -0.252815, 0.451773, -0.473397, 0.208283, 0.217479, -0.003276, -0.466531, -0.264063, 0.153083, -0.252464, -0.124148, 0.101134, 0.101134, 0.101134, 0.131918, 0.1124, 0.131055, 0.131055, 0.136403, 0.101134, 0.101134, 0.101134]"
C#CCN(CC(F)(F)F)C(=O)c1sc(C)cc1OC(F)F,"[-0.367868, -0.000805, -0.005236, -0.127282, -0.243332, 0.768463, -0.253723, -0.253723, -0.253723, 0.527409, -0.617279, -0.259792, 0.071932, 0.132645, -0.36217, -0.300396, 0.241757, -0.338362, 0.593814, -0.231523, -0.231523, 0.279942, 0.123918, 0.123918, 0.161392, 0.161392, 0.135627, 0.135627, 0.135627, 0.174966, 0.07831]"
CN(C)C(=O)CCc1nc(-c2c[nH]c3ccccc23)nn1C(C)(C)C,"[-0.227667, -0.064526, -0.227667, 0.532011, -0.682895, -0.246125, -0.188235, 0.311266, -0.57498, 0.306271, -0.154164, -0.001757, -0.269173, 0.162183, -0.199835, -0.11704, -0.135212, -0.136431, -0.022518, -0.387782, 0.036176, 0.342691, -0.411852, -0.411852, -0.411852, 0.112993, 0.112993, 0.112993, 0.112993, 0.112993, 0.112993, 0.120749, 0.120749, 0.108786, 0.108786, 0.124757, 0.365333, 0.129819, 0.104691, 0.103242, 0.095661, 0.124492, 0.124492, 0.124492, 0.124492, 0.124492, 0.124492, 0.124492, 0.124492, 0.124492]"
Nn1cnnc1SC1Sc2ccccc2NC1=O,"[-0.611324, 0.164063, 0.075686, -0.36176, -0.366979, 0.169597, 0.004862, -0.14293, -0.074355, -0.034002, -0.119562, -0.11129, -0.087748, -0.188668, 0.192431, -0.39213, 0.591153, -0.632724, 0.353155, 0.353155, 0.174942, 0.16511, 0.126936, 0.115437, 0.114224, 0.144491, 0.378227]"
C=CC[C@H]1CC=C[C@@H](C)[N@@H+]1CC(=O)Nc1ccc(N(C)C(C)=O)cc1,"[-0.348225, -0.020233, -0.190202, 0.136521, -0.190202, -0.091576, -0.177722, 0.168447, -0.39629, -0.057429, -0.208546, 0.579572, -0.590524, -0.406086, 0.233583, -0.175894, -0.155233, 0.149907, -0.163178, -0.210072, 0.607625, -0.482518, -0.707539, -0.155233, -0.175894, 0.139395, 0.139395, 0.100771, 0.105811, 0.105811, 0.101025, 0.105811, 0.105811, 0.113426, 0.1283, 0.106388, 0.131203, 0.131203, 0.131203, 0.312261, 0.174727, 0.174727, 0.367949, 0.132986, 0.136023, 0.115666, 0.115666, 0.115666, 0.155572, 0.155572, 0.155572, 0.136023, 0.132986]"
P([O-])([O-])(=O)CC/C=C\Cn1c2ncnc(N)c2nc1,"[1.349417, -1.030137, -1.030137, -1.048156, -0.402258, -0.063814, -0.070328, -0.19254, -0.004976, -0.047625, 0.259675, -0.503319, 0.270328, -0.538815, 0.439288, -0.64022, -0.057001, -0.43561, 0.125927, 0.086962, 0.086962, 0.065938, 0.065938, 0.09065, 0.101231, 0.095996, 0.095996, 0.078998, 0.362372, 0.362372, 0.126886]"
CCOC(=O)c1nn(-c2nccn2-c2ccccc2)c(N)c1C,"[-0.364614, 0.123903, -0.273717, 0.617332, -0.598618, 0.012529, -0.430526, -0.043771, 0.331723, -0.530415, -0.019628, -0.087887, -0.067111, 0.170139, -0.16123, -0.075829, -0.098738, -0.075829, -0.16123, 0.304758, -0.648494, -0.086842, -0.325879, 0.119647, 0.119647, 0.119647, 0.074703, 0.074703, 0.130604, 0.160728, 0.125035, 0.115211, 0.114317, 0.115211, 0.125035, 0.372032, 0.372032, 0.117139, 0.117139, 0.117139]"
CCn1c(C(O)CC(=O)[O-])nc2cc(Cl)ccc12,"[-0.357483, 0.026352, -0.067585, 0.266429, 0.209508, -0.624927, -0.359092, 0.742307, -0.782555, -0.825927, -0.5532, 0.166322, -0.230368, 0.146028, -0.157921, -0.166009, -0.155188, 0.075951, 0.121537, 0.115098, 0.114417, 0.084188, 0.094831, 0.056909, 0.382172, 0.134449, 0.120962, 0.151938, 0.132899, 0.137956]"
CC(CSc1nncn1C1CC1)C(=O)c1ccc(F)c(F)c1,"[-0.347567, -0.03699, -0.153069, -0.04474, 0.219772, -0.385945, -0.374463, 0.10088, -0.042442, 0.080313, -0.243994, -0.243994, 0.454263, -0.523256, -0.043839, -0.081722, -0.201663, 0.204799, -0.130358, 0.177577, -0.133502, -0.193773, 0.12172, 0.12172, 0.12172, 0.099383, 0.108514, 0.108514, 0.178079, 0.098903, 0.131811, 0.131811, 0.131811, 0.131811, 0.133088, 0.16922, 0.155609]"
Cc1nn(C)c2c1C(c1ccccc1F)=NC(O)C(=O)N2,"[-0.388363, 0.263074, -0.463492, 0.151646, -0.247678, 0.248909, -0.269046, 0.302102, -0.109555, -0.095446, -0.11593, -0.051589, -0.231093, 0.268082, -0.157155, -0.502299, 0.252421, -0.630418, 0.533863, -0.602797, -0.397174, 0.134859, 0.134859, 0.134859, 0.136764, 0.136764, 0.136764, 0.126265, 0.115358, 0.113668, 0.153559, 0.098153, 0.441922, 0.378144]"
Cc1csc(CN(C)c2ccc(S(=O)(=O)C(C)(C)C)nc2)n1,"[-0.388668, 0.291406, -0.290161, 0.049697, 0.190235, -0.110051, -0.07026, -0.238204, 0.158871, -0.16189, -0.088659, -0.000267, 1.03496, -0.675253, -0.675253, 0.147615, -0.388253, -0.388253, -0.388253, -0.327334, 0.010056, -0.479307, 0.130398, 0.130398, 0.130398, 0.185764, 0.129611, 0.129611, 0.118958, 0.118958, 0.118958, 0.156183, 0.146958, 0.130604, 0.130604, 0.130604, 0.130604, 0.130604, 0.130604, 0.130604, 0.130604, 0.130604, 0.115589]"
CCCCS(=O)(=O)N1CC(NC(C)=O)C(c2ccc(C)o2)C1,"[-0.327317, -0.068622, -0.098712, -0.331894, 1.202419, -0.657676, -0.657676, -0.315226, -0.067168, 0.162343, -0.43982, 0.653521, -0.494269, -0.677198, -0.109858, 0.177068, -0.258078, -0.288928, 0.27473, -0.411113, -0.219468, -0.025073, 0.10124, 0.10124, 0.10124, 0.071627, 0.071627, 0.081797, 0.081797, 0.167501, 0.167501, 0.078892, 0.078892, 0.082846, 0.35416, 0.153679, 0.153679, 0.153679, 0.102332, 0.156367, 0.150357, 0.13609, 0.13609, 0.13609, 0.079646, 0.079646]"
Cc1cc(SCSc2cc(C)[o+]c(C)c2)cc(C)[o+]1,"[-0.452304, 0.433761, -0.28195, 0.169437, 0.090584, -0.23712, 0.090584, 0.169437, -0.28195, 0.433761, -0.452304, -0.152231, 0.433761, -0.452304, -0.28195, -0.28195, 0.433761, -0.452304, -0.152231, 0.170502, 0.170502, 0.170502, 0.195931, 0.196882, 0.196882, 0.195931, 0.170502, 0.170502, 0.170502, 0.170502, 0.170502, 0.170502, 0.195931, 0.195931, 0.170502, 0.170502, 0.170502]"
FC(F)(F)[C@](O)(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)CC,"[-0.243971, 0.70995, -0.243971, -0.243971, 0.047392, -0.546973, 0.502866, -0.646518, -0.407282, 0.112928, -0.01534, -0.189645, 0.038182, -0.189645, -0.01534, -0.189645, 0.038182, -0.189645, -0.189437, -0.133834, -0.316476, 0.438152, 0.308144, 0.056482, 0.059892, 0.077396, 0.077396, 0.049226, 0.077396, 0.077396, 0.059892, 0.077396, 0.077396, 0.049226, 0.077396, 0.077396, 0.071219, 0.071219, 0.103138, 0.103138, 0.107767, 0.107767, 0.107767]"
CC(C)(C)OC(=O)n1c(C#N)cc2c(OCC(O)CO)cccc12,"[-0.433879, 0.460282, -0.435226, -0.42291, -0.345985, 0.716258, -0.593355, -0.201495, 0.093412, 0.305637, -0.506612, -0.164547, -0.090117, 0.248153, -0.256636, -0.001633, 0.187078, -0.638524, 0.05497, -0.634038, -0.267698, -0.034302, -0.223978, 0.176989, 0.13841, 0.131873, 0.127274, 0.132935, 0.127002, 0.139334, 0.133989, 0.131511, 0.132221, 0.177386, 0.088979, 0.093304, 0.062587, 0.444504, 0.086843, 0.065368, 0.415859, 0.137411, 0.119872, 0.121493]"
Cc1c(SCC[NH3+])c2ccccc2n1Cc1ccc(F)cc1,"[-0.393178, 0.193709, -0.163873, -0.142272, -0.183482, 0.075834, -0.444209, -0.01411, -0.137995, -0.131396, -0.112893, -0.185931, 0.109956, -0.087469, -0.059854, 0.052673, -0.11339, -0.231305, 0.293104, -0.173235, -0.225909, -0.10776, 0.135112, 0.135112, 0.135112, 0.115791, 0.115791, 0.096115, 0.096115, 0.397414, 0.397414, 0.397414, 0.10016, 0.104449, 0.105281, 0.11561, 0.104748, 0.104748, 0.115308, 0.147991, 0.147991, 0.115308]"
c1ccc2c(c1)=NC(CSc1nc3cccnc3[nH]1)N=2,"[-0.0485, -0.0485, -0.161877, 0.231864, 0.231864, -0.161877, -0.465301, 0.258101, -0.183577, -0.047442, 0.324319, -0.545717, 0.115257, -0.106744, -0.168789, 0.093658, -0.479226, 0.309518, -0.353074, -0.465301, 0.130385, 0.130385, 0.135842, 0.135842, 0.130903, 0.128813, 0.128813, 0.135215, 0.126289, 0.090965, 0.397889]"
CC(C)(C)c1nnc(NC2CCCCC2)n(N)c1=O,"[-0.384657, 0.240806, -0.384657, -0.384657, 0.005137, -0.183705, -0.454748, 0.448988, -0.400533, 0.179932, -0.184659, -0.117997, -0.126985, -0.117997, -0.184659, -0.00854, -0.545018, 0.441509, -0.596761, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.323095, 0.043732, 0.083424, 0.083424, 0.069599, 0.069599, 0.067282, 0.067282, 0.069599, 0.069599, 0.083424, 0.083424, 0.333128, 0.333128]"
CN(c1nccn2cnnc12)C1CCC[NH+](Cc2ccccc2)C1,"[-0.229485, -0.076847, 0.267321, -0.441664, 0.035056, -0.121058, 0.072534, 0.077111, -0.342165, -0.326958, 0.15917, 0.096535, -0.193898, -0.138084, -0.043448, 0.004913, -0.098233, 0.059969, -0.148976, -0.09287, -0.097516, -0.09287, -0.148976, -0.105398, 0.11664, 0.11664, 0.11664, 0.116107, 0.155819, 0.178319, 0.064182, 0.103877, 0.103877, 0.095005, 0.095005, 0.115558, 0.115558, 0.310742, 0.137933, 0.137933, 0.126634, 0.110577, 0.110636, 0.110577, 0.126634, 0.130471, 0.130471]"
CNC(=O)c1c(I)cccc1OC1CC1,"[-0.164786, -0.341749, 0.570067, -0.71939, -0.195838, 0.058777, -0.079269, -0.16308, -0.035387, -0.220392, 0.258081, -0.251247, 0.160369, -0.267844, -0.267844, 0.106184, 0.106184, 0.106184, 0.357106, 0.128104, 0.12112, 0.134534, 0.082846, 0.129318, 0.129318, 0.129318, 0.129318]"
O=C(NCC1CCCO1)C1CN(c2nc3c(F)cccc3s2)C1,"[-0.688505, 0.576069, -0.403256, -0.04821, 0.190433, -0.186317, -0.151828, 0.074199, -0.376787, -0.136695, -0.03495, -0.149161, 0.299053, -0.520827, 0.079215, 0.225063, -0.149552, -0.240457, -0.077652, -0.155158, -9.7e-05, -0.025711, -0.03495, 0.345289, 0.086398, 0.086398, 0.049111, 0.090903, 0.090903, 0.083187, 0.083187, 0.053567, 0.053567, 0.131814, 0.096352, 0.096352, 0.148786, 0.118497, 0.129063, 0.096352, 0.096352]"
COc1ccccc1CNC(=O)Cn1c(=O)c(C(N)=O)cn(C)c1=O,"[-0.130573, -0.227269, 0.215977, -0.23846, -0.075233, -0.139122, -0.121865, -0.041029, -0.000311, -0.395542, 0.574948, -0.69346, -0.154449, -0.217333, 0.53974, -0.602772, -0.308453, 0.667666, -0.684674, -0.730195, 0.088938, -0.04175, -0.229981, 0.593924, -0.620305, 0.105396, 0.105396, 0.105396, 0.126719, 0.111221, 0.106712, 0.114666, 0.086188, 0.086188, 0.34864, 0.148142, 0.148142, 0.396993, 0.396993, 0.178977, 0.135271, 0.135271, 0.135271]"
COC(=O)c1c(NS(C)(=O)=O)c2cc(C)ccc2n1C,"[-0.132201, -0.223481, 0.563727, -0.601727, -0.163339, 0.163672, -0.526691, 1.328055, -0.570487, -0.652138, -0.652138, -0.095003, -0.187945, 0.136366, -0.374836, -0.135088, -0.18652, 0.122836, 0.025636, -0.221306, 0.111564, 0.111564, 0.111564, 0.337366, 0.220097, 0.220097, 0.220097, 0.10757, 0.117549, 0.117549, 0.117549, 0.113637, 0.124918, 0.117163, 0.117163, 0.117163]"
S1C(C)(C)N(C(=O)C[NH3+])[C@@H](C(=O)N[C@H](C([O-])=O)CCC([O-])=O)C1,"[-0.172406, 0.336324, -0.423262, -0.428305, -0.219384, 0.517265, -0.605154, -0.087305, -0.418554, 0.002337, 0.507431, -0.642189, -0.407646, 0.028706, 0.669496, -0.722122, -0.809271, -0.137038, -0.27716, 0.753255, -0.873107, -0.825326, -0.163779, 0.140904, 0.131808, 0.1235, 0.128547, 0.131993, 0.132955, 0.121962, 0.145126, 0.32599, 0.407921, 0.374991, 0.123143, 0.352017, 0.095416, 0.093655, 0.080976, 0.101547, 0.116789, 0.14435, 0.123604]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc(=O)c2sccc2[nH]1,"[-0.525356, 0.502402, -0.05547, -0.067564, -0.05295, -0.061257, -0.062784, -0.123944, 1.160483, -0.558138, -0.558138, -0.310935, -0.106162, 0.44066, -0.590735, 0.589239, -0.699469, -0.235618, 0.12782, -0.128582, -0.201279, 0.252217, -0.314968, 0.141768, 0.128129, 0.137687, 0.159851, 0.154878, 0.154878, 0.187288, 0.173919, 0.342128]"
S(=O)(=O)(O[C@H]1[C@@H](CO)O[C@@H](n2c(=O)nc(N)cc2)[C@@H]1O)C,"[1.34052, -0.626453, -0.61252, -0.395071, 0.103271, 0.13333, 0.065087, -0.635508, -0.374061, 0.257731, -0.198777, 0.676183, -0.740134, -0.710207, 0.550479, -0.620556, -0.340717, 0.111896, 0.106314, -0.618066, -0.589536, 0.090139, 0.075342, 0.086903, 0.068618, 0.43822, 0.076543, 0.389377, 0.389634, 0.170158, 0.127897, 0.086111, 0.406912, 0.238286, 0.234984, 0.237674]"
O(c1nc(C#N)nc(N(C)C)c1N)c1ccccc1,"[-0.236765, 0.360278, -0.484099, 0.328463, 0.26714, -0.46965, -0.461721, 0.26105, -0.153961, -0.220057, -0.220129, 0.072271, -0.583069, 0.245732, -0.20503, -0.068588, -0.116371, -0.070034, -0.20701, 0.111337, 0.111312, 0.083478, 0.109269, 0.096716, 0.110609, 0.352957, 0.367522, 0.142113, 0.110144, 0.111543, 0.1116, 0.14295]"
COc1ccc(C(=O)Nc2noc3cccc(OC)c23)cc1,"[-0.129679, -0.232195, 0.28271, -0.223716, -0.074685, -0.10438, 0.585594, -0.623942, -0.40224, 0.366319, -0.385376, -0.094938, 0.240349, -0.239305, -0.025928, -0.271383, 0.275682, -0.188469, -0.136133, -0.242242, -0.074685, -0.223716, 0.108561, 0.108561, 0.108561, 0.139144, 0.127261, 0.323428, 0.14654, 0.121354, 0.137182, 0.111786, 0.111786, 0.111786, 0.127261, 0.139144]"
COC(=O)C(C)S(=O)(=O)N(C)c1ccncc1N,"[-0.129748, -0.237408, 0.633192, -0.569098, -0.245449, -0.330002, 1.160808, -0.613363, -0.613363, -0.289006, -0.213928, 0.089977, -0.198696, 0.060626, -0.415791, -0.007451, 0.201801, -0.660422, 0.118267, 0.118267, 0.118267, 0.186805, 0.135716, 0.135716, 0.135716, 0.124756, 0.124756, 0.124756, 0.140877, 0.091951, 0.109156, 0.356158, 0.356158]"
Cc1c(C(=O)N2CCOCC2)c(CC(C)C)nn1Cc1ccccc1,"[-0.38822, 0.182082, -0.297809, 0.541958, -0.65782, -0.166266, -0.071993, 0.038072, -0.343985, 0.038072, -0.071993, 0.199587, -0.220522, 0.140503, -0.365789, -0.365789, -0.466883, 0.12889, -0.092342, 0.07237, -0.143783, -0.094328, -0.104738, -0.094328, -0.143783, 0.137127, 0.137127, 0.137127, 0.098942, 0.098942, 0.0784, 0.0784, 0.0784, 0.0784, 0.098942, 0.098942, 0.098426, 0.098426, 0.044583, 0.102916, 0.102916, 0.102916, 0.102916, 0.102916, 0.102916, 0.11264, 0.11264, 0.10972, 0.108614, 0.107213, 0.108614, 0.10972]"
SCC(C(=O)NC(C([O-])=O)CC)C(c1ccccc1)C,"[-0.287813, -0.118286, -0.133318, 0.566507, -0.659491, -0.430399, 0.034836, 0.692527, -0.82723, -0.806189, -0.114756, -0.320601, 0.018833, 0.081357, -0.150921, -0.095415, -0.119549, -0.091425, -0.158588, -0.357619, 0.172537, 0.117156, 0.111163, 0.104338, 0.325263, 0.073489, 0.076189, 0.078745, 0.104105, 0.105584, 0.100518, 0.048657, 0.110938, 0.104308, 0.105481, 0.101847, 0.11013, 0.110794, 0.106573, 0.109724]"
CC1=Nc2nc(CCCO)nn2C(c2ccc(C)o2)C1C(N)=O,"[-0.43197, 0.419177, -0.509725, 0.422273, -0.601826, 0.381694, -0.206726, -0.146703, 0.131086, -0.663288, -0.428872, 0.048464, 0.055554, 0.133987, -0.235194, -0.277201, 0.282003, -0.412219, -0.202976, -0.272812, 0.650569, -0.671631, -0.689211, 0.155811, 0.155811, 0.155811, 0.112197, 0.112197, 0.082995, 0.082995, 0.050279, 0.050279, 0.450088, 0.13764, 0.158702, 0.155091, 0.137555, 0.137555, 0.137555, 0.16783, 0.392578, 0.392578]"
O=c1cccc(Cl)n1CCCOCC(F)(F)F,"[-0.69408, 0.521842, -0.288818, 0.030844, -0.26944, 0.242384, -0.07379, -0.096075, -0.027522, -0.190482, 0.076583, -0.288119, -0.164364, 0.773696, -0.258514, -0.258514, -0.258514, 0.14764, 0.132011, 0.163395, 0.097725, 0.097725, 0.093769, 0.093769, 0.06859, 0.06859, 0.129834, 0.129834]"
Brc1cc2c(-c3cnoc3)nsc2s1,"[-0.041377, 0.008655, -0.183708, -0.025682, 0.233037, -0.082058, 0.027826, -0.281881, -0.030021, 0.041413, -0.443085, 0.217856, -0.086876, 0.122975, 0.172748, 0.172425, 0.177754]"
S(S[C]1[N]CCN1)(=O)(=O)c1cc2c(cc1)cccc2,"[1.053885, -0.171681, 0.380103, -0.571668, 0.016122, 0.010621, -0.419557, -0.5831, -0.5831, -0.10925, -0.093035, 0.070407, 0.084081, -0.121688, -0.096106, -0.147655, -0.071911, -0.090666, -0.127914, 0.083908, 0.083908, 0.074836, 0.074836, 0.35543, 0.143913, 0.137438, 0.132506, 0.124948, 0.118455, 0.118455, 0.123481]"
CC(=O)c1ccc(-n2c(C)cn(CCC(N)=O)c2=O)cc1,"[-0.478932, 0.549415, -0.59581, -0.077167, -0.078912, -0.172247, 0.221351, -0.189743, 0.1639, -0.384236, -0.206016, -0.108945, 0.015142, -0.306455, 0.681917, -0.72203, -0.727856, 0.557868, -0.697723, -0.171562, -0.064979, 0.15989, 0.146175, 0.162112, 0.126842, 0.133547, 0.131697, 0.14393, 0.128954, 0.170011, 0.090496, 0.085482, 0.135504, 0.13597, 0.39382, 0.398285, 0.136018, 0.114286]"
COC1CCCN(C(=O)C2([NH+]3CCCCC3)Cc3ccccc3C2)C1,"[-0.126858, -0.331258, 0.18013, -0.196453, -0.135438, -0.031261, -0.135332, 0.43602, -0.606898, 0.135387, -0.059232, -0.037059, -0.144447, -0.120083, -0.144447, -0.037059, -0.2618, 0.057752, -0.141672, -0.103306, -0.103306, -0.141672, 0.057752, -0.2618, -0.082334, 0.0956, 0.0956, 0.0956, 0.05243, 0.089371, 0.089371, 0.091426, 0.091426, 0.081188, 0.081188, 0.333398, 0.111848, 0.111848, 0.091511, 0.091511, 0.077171, 0.077171, 0.091511, 0.091511, 0.111848, 0.111848, 0.134676, 0.134676, 0.118643, 0.10689, 0.10689, 0.118643, 0.134676, 0.134676, 0.09026, 0.09026]"
BrC1=C[C@]2(C)[C@H](CC1=O)/C(=C(/OC(=O)C)C)CO2,"[-0.109787, -0.026966, -0.121215, 0.315264, -0.43236, -0.058896, -0.279925, 0.513339, -0.544053, -0.10334, 0.239961, -0.311493, 0.731364, -0.615068, -0.516524, -0.415061, 0.052587, -0.362201, 0.160892, 0.134673, 0.134673, 0.134673, 0.104966, 0.137523, 0.137523, 0.171608, 0.171608, 0.171608, 0.141455, 0.141455, 0.141455, 0.08013, 0.08013]"
Cc1cc(C)c(C#N)c(S(=O)(=O)N(C)c2ccccc2)n1,"[-0.418631, 0.376341, -0.223379, 0.223512, -0.397959, -0.058784, 0.328678, -0.473495, 0.045713, 1.103289, -0.588929, -0.588929, -0.286846, -0.209485, 0.180339, -0.17518, -0.083003, -0.11095, -0.083003, -0.17518, -0.382751, 0.145782, 0.145782, 0.145782, 0.169923, 0.147511, 0.147511, 0.147511, 0.122594, 0.122594, 0.122594, 0.123769, 0.111978, 0.109558, 0.111978, 0.123769]"
N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1,"[-0.493582, 0.298359, 0.178423, 0.017949, -0.136565, -0.083374, -0.101708, -0.083374, -0.136565, -0.183092, -0.125479, -0.022869, -0.189515, 0.480854, -0.618892, 0.075278, -0.17625, -0.225568, 0.205835, -0.054553, -0.167786, 0.116229, 0.112146, 0.111485, 0.112146, 0.116229, 0.115976, 0.115976, 0.097928, 0.097928, 0.089348, 0.089348, 0.18609, 0.181644]"
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ncc(Cl)n2C)c1=O,"[-0.321232, -0.065225, -0.007097, -0.259854, 0.629415, -0.582584, -0.259854, -0.007097, -0.065225, -0.321232, 0.624645, -0.579452, -0.246495, -0.093808, 0.264806, -0.498743, -0.111608, 0.113874, -0.076671, -0.022475, -0.222818, 0.624645, -0.579452, 0.145103, 0.145103, 0.105192, 0.110586, 0.110586, 0.110586, 0.110586, 0.105192, 0.145103, 0.145103, 0.139261, 0.139261, 0.14918, 0.134231, 0.134231, 0.134231]"
Cc1onc(-c2ccccc2)c1C(=O)N=c1sccn1C,"[-0.423412, 0.340679, -0.076989, -0.344713, 0.197297, 0.047294, -0.133215, -0.092019, -0.095631, -0.092019, -0.133215, -0.274182, 0.608429, -0.620778, -0.57828, 0.295424, 0.049043, -0.234422, -0.04479, 0.046203, -0.223153, 0.155507, 0.155507, 0.155507, 0.119844, 0.111238, 0.109968, 0.111238, 0.119844, 0.192213, 0.168372, 0.127738, 0.127738, 0.127738]"
CCC1CCCN(C(=O)C(Cc2cccc(F)c2)n2nnnc2C)C1,"[-0.327159, -0.10259, 0.009199, -0.158082, -0.135934, -0.036848, -0.129821, 0.471623, -0.656965, -0.005636, -0.221184, 0.136684, -0.181788, -0.053926, -0.244776, 0.310294, -0.171519, -0.287022, 0.046006, -0.152759, -0.127616, -0.39549, 0.362695, -0.434306, -0.053835, 0.100396, 0.100396, 0.100396, 0.067782, 0.067782, 0.059429, 0.075495, 0.075495, 0.086825, 0.086825, 0.089674, 0.089674, 0.09633, 0.119717, 0.119717, 0.120615, 0.114895, 0.146864, 0.147607, 0.16959, 0.16959, 0.16959, 0.083035, 0.083035]"
[NH+]1(CC)CC2=C(c3c(cccc3)C2c2ccccc2)CC1,"[-0.012653, 0.007806, -0.359231, -0.074897, -0.018388, 0.002477, 0.011409, 0.034185, -0.145278, -0.108182, -0.107428, -0.146753, -0.083144, 0.088774, -0.148545, -0.091953, -0.113607, -0.092408, -0.161519, -0.171833, -0.038844, 0.33423, 0.116807, 0.107784, 0.124863, 0.130381, 0.115727, 0.135169, 0.123798, 0.115804, 0.104781, 0.104874, 0.112008, 0.106521, 0.108971, 0.104624, 0.106244, 0.103983, 0.111756, 0.105811, 0.116472, 0.116609, 0.122796]"
C=C(C)c1c(-c2ccc(OC)cc2)noc1C(C)(C)O,"[-0.378765, 0.209135, -0.38023, -0.141701, 0.161648, 0.006276, -0.089566, -0.227409, 0.272314, -0.242376, -0.133193, -0.227409, -0.089566, -0.358045, -0.074256, 0.130176, 0.401918, -0.432951, -0.432951, -0.663471, 0.142737, 0.142737, 0.121973, 0.121973, 0.121973, 0.111681, 0.134907, 0.10827, 0.10827, 0.10827, 0.134907, 0.111681, 0.128625, 0.128625, 0.128625, 0.128625, 0.128625, 0.128625, 0.449293]"
[NH3+]CC(O)c1nnc(-c2c(Cl)cccc2Cl)o1,"[-0.442092, -0.008531, 0.128538, -0.588884, 0.34155, -0.333017, -0.333052, 0.36529, -0.13932, 0.154833, -0.096315, -0.167713, -0.021366, -0.171047, 0.153727, -0.091616, -0.215345, 0.411059, 0.40413, 0.391733, 0.126043, 0.107141, 0.119881, 0.464864, 0.151283, 0.134958, 0.153267]"
[S+](=O)(O)(c1cc(C2C[NH+](CCC)CCC2)ccc1)C,"[1.255565, -0.543551, -0.595269, -0.144911, -0.121498, 0.090848, -0.035546, -0.076926, -0.014508, -0.046712, -0.103912, -0.31857, -0.03389, -0.150473, -0.166569, -0.095552, -0.068967, -0.078179, -0.603561, 0.537763, 0.144806, 0.096492, 0.116327, 0.124669, 0.329384, 0.116857, 0.107509, 0.088708, 0.078847, 0.10799, 0.105664, 0.103375, 0.105953, 0.117425, 0.102572, 0.095279, 0.090532, 0.090443, 0.13948, 0.133421, 0.142323, 0.258952, 0.258979, 0.258434]"
COc1nc(C)cc(C)c1CN1CC2(CCOC2)CCC1=O,"[-0.121433, -0.239401, 0.390209, -0.545236, 0.340834, -0.40394, -0.307816, 0.181737, -0.370796, -0.143395, -0.026018, -0.149454, -0.097126, 0.108292, -0.216026, 0.079164, -0.364882, 0.016717, -0.173893, -0.260293, 0.531217, -0.673882, 0.102238, 0.102238, 0.102238, 0.128207, 0.128207, 0.128207, 0.128553, 0.127173, 0.127173, 0.127173, 0.097059, 0.097059, 0.084447, 0.084447, 0.099207, 0.099207, 0.059596, 0.059596, 0.067514, 0.067514, 0.092548, 0.092548, 0.121641, 0.121641]"
COC(=O)c1c(Br)cccc1C(F)(F)F,"[-0.12421, -0.247778, 0.583078, -0.568034, -0.098177, 0.100204, -0.087504, -0.112921, -0.043898, -0.08332, -0.124206, 0.762502, -0.245023, -0.245023, -0.245023, 0.119559, 0.119559, 0.119559, 0.147017, 0.131431, 0.142204]"
O=C(N1N(c2ccccc2)C(=O)CC1)c1ccccc1,"[-0.598283, 0.488698, -0.113814, -0.103398, 0.161854, -0.185162, -0.076934, -0.115985, -0.076934, -0.185162, 0.560647, -0.59365, -0.289014, -0.019304, -0.054186, -0.11045, -0.088144, -0.081904, -0.088144, -0.11045, 0.123412, 0.112044, 0.107987, 0.112044, 0.123412, 0.158991, 0.158991, 0.097248, 0.097248, 0.122091, 0.116251, 0.111658, 0.116251, 0.122091]"
Brc1oc(Br)c2c1C[NH2+]C2,"[-0.034519, 0.144829, -0.185785, 0.144829, -0.034967, -0.070558, -0.070558, -0.00502, -0.182102, -0.00502, 0.136097, 0.136097, 0.377244, 0.377244, 0.136097, 0.136097]"
CCn1nc(C(C)C)cc1C(=O)C(C#N)c1nc(C)cs1,"[-0.349468, 0.000558, 0.181405, -0.30664, 0.157211, 0.081704, -0.358069, -0.358069, -0.28621, -0.04794, 0.434663, -0.495468, -0.182106, 0.366671, -0.494903, 0.163668, -0.443814, 0.295873, -0.390461, -0.291042, 0.098863, 0.116184, 0.116184, 0.116184, 0.092669, 0.092669, 0.068024, 0.106301, 0.106301, 0.106301, 0.106301, 0.106301, 0.106301, 0.178443, 0.207513, 0.133153, 0.133153, 0.133153, 0.198442]"
CCCn1cc(C([NH3+])C(C)(C)c2ccccc2)cn1,"[-0.319225, -0.098953, -0.065158, 0.192655, -0.119296, -0.068227, 0.112472, -0.454386, 0.136123, -0.380942, -0.397656, 0.028936, -0.144094, -0.093893, -0.107645, -0.095627, -0.146253, -0.049491, -0.431531, 0.104739, 0.102328, 0.103011, 0.077559, 0.07713, 0.099937, 0.096261, 0.167312, 0.104623, 0.371031, 0.407446, 0.380717, 0.116839, 0.110964, 0.122728, 0.125858, 0.113458, 0.127362, 0.115056, 0.107547, 0.106253, 0.106669, 0.110963, 0.146401]"
CS(=O)(=O)N(c1ccccc1Oc1ccccc1)S(C)(=O)=O,"[-0.561222, 1.308812, -0.629248, -0.629248, -0.507985, 0.075414, -0.133181, -0.11304, -0.047794, -0.204303, 0.20133, -0.243545, 0.254744, -0.214126, -0.06976, -0.127834, -0.06976, -0.214126, 1.308812, -0.561222, -0.629248, -0.629248, 0.221421, 0.221421, 0.221421, 0.13202, 0.116552, 0.117345, 0.135964, 0.139218, 0.109271, 0.108392, 0.109271, 0.139218, 0.221421, 0.221421, 0.221421]"
Brc1cc(C(=O)/C=C/c2ccccc2)c(=O)c(O)cc1,"[-0.142442, 0.083928, -0.068644, -0.142171, 0.483162, -0.563492, -0.265807, -0.013118, 0.077294, -0.120852, -0.099592, -0.083927, -0.098906, -0.131556, 0.391724, -0.511095, 0.237509, -0.484868, -0.221282, -0.073795, 0.139612, 0.136857, 0.115173, 0.10942, 0.114385, 0.111453, 0.113138, 0.118976, 0.473961, 0.169117, 0.145839]"
O=c1[nH]cc(I)c2cccnc12,"[-0.692028, 0.517863, -0.290315, 0.062415, -0.09586, -0.074254, 0.052651, -0.072097, -0.102371, 0.114152, -0.389654, 0.065037, 0.384438, 0.154374, 0.12175, 0.138551, 0.105347]"
ClCCn1nnc2n(c1=O)cnc2C(=O)N=[N+]=[N-],"[-0.179784, -0.059275, -0.069708, -0.016526, -0.00264, -0.237236, 0.226254, -0.143108, 0.587946, -0.514782, 0.187414, -0.389828, -0.013539, 0.55856, -0.565143, -0.353962, 0.445491, -0.138224, 0.127582, 0.122045, 0.121432, 0.129344, 0.177688]"
Cn1cc(C(=O)N2CCC23C[NH+](CC2CCC2)C3)cn1,"[-0.266852, 0.249071, -0.081686, -0.179545, 0.518789, -0.630769, -0.23197, -0.014739, -0.230347, 0.232665, -0.127002, 0.045354, -0.096249, 0.015426, -0.169901, -0.126088, -0.169901, -0.127002, 0.00815, -0.407059, 0.138114, 0.138114, 0.138114, 0.168422, 0.091684, 0.091684, 0.118458, 0.118458, 0.143742, 0.143742, 0.323549, 0.106122, 0.106122, 0.062697, 0.082022, 0.082022, 0.073131, 0.073131, 0.082022, 0.082022, 0.143742, 0.143742, 0.138797]"
Cc1ncc(C2CN(C)C3=C2C=NC3Br)o1,"[-0.449077, 0.481714, -0.540616, -0.100363, 0.175037, -0.03656, -0.052039, 0.00246, -0.23136, 0.128573, -0.168617, 0.123763, -0.640273, 0.159113, -0.171975, -0.236993, 0.156664, 0.157336, 0.156994, 0.145727, 0.105114, 0.094232, 0.100766, 0.131643, 0.126672, 0.107371, 0.123211, 0.151482]"
O=C1N(c2ccc(OC)cc2)C(=O)[C@H]2ON=C(c3cnccc3)[C@@H]12,"[-0.514504, 0.555526, -0.24727, 0.148455, -0.13865, -0.215438, 0.267838, -0.242345, -0.126787, -0.215438, -0.13865, 0.515767, -0.527888, 0.04315, -0.138001, -0.234386, 0.178101, -0.010966, 0.091027, -0.409514, 0.114323, -0.136891, -0.060021, -0.233354, 0.137652, 0.140357, 0.106809, 0.106809, 0.106809, 0.140357, 0.137652, 0.148172, 0.09472, 0.09671, 0.137635, 0.129688, 0.192547]"
O=C1CCSc2nnc(-c3ccc(Cl)cc3)n21,"[-0.502051, 0.610917, -0.282037, -0.129328, -0.026605, 0.247352, -0.364679, -0.344453, 0.291039, -0.008926, -0.085972, -0.161332, 0.167447, -0.143344, -0.161332, -0.085972, -0.188502, 0.162795, 0.162795, 0.145026, 0.145026, 0.133377, 0.142693, 0.142693, 0.133377]"
O=C(C1CCO1)N1CCCCC1c1nccs1,"[-0.638158, 0.466402, 0.093478, -0.22746, 0.08542, -0.387819, -0.188393, -0.031006, -0.139491, -0.10783, -0.170232, 0.076626, 0.145561, -0.441143, 0.04649, -0.220272, 0.072191, 0.094399, 0.117431, 0.117431, 0.075474, 0.075474, 0.088678, 0.088678, 0.081912, 0.081912, 0.07736, 0.07736, 0.096756, 0.096756, 0.089483, 0.123428, 0.183099]"
C=CCN(CC=C)C(=O)C=C(C)c1ccccc1F,"[-0.337004, -0.060873, -0.024667, -0.166961, -0.024667, -0.060873, -0.337004, 0.562086, -0.689404, -0.336587, 0.173485, -0.381462, -0.071536, -0.113614, -0.121064, -0.068874, -0.233782, 0.255313, -0.164122, 0.140884, 0.140884, 0.105463, 0.094947, 0.094947, 0.094947, 0.094947, 0.105463, 0.140884, 0.140884, 0.161279, 0.131572, 0.131572, 0.131572, 0.118787, 0.112191, 0.112247, 0.148141]"
O=C(Nc1ccccc1)N1CCCN2CCCN=C12,"[-0.66291, 0.666563, -0.44485, 0.254231, -0.205123, -0.087152, -0.133886, -0.087152, -0.205123, -0.302004, -0.00224, -0.178307, -0.020567, -0.175646, -0.020567, -0.186573, 0.04772, -0.561434, 0.424527, 0.294214, 0.125992, 0.109021, 0.105388, 0.109021, 0.125992, 0.086421, 0.086421, 0.100593, 0.100593, 0.078562, 0.078562, 0.078562, 0.078562, 0.0931, 0.0931, 0.068195, 0.068195]"
COc1cccc2c(=O)c(C(=O)[O-])cn(CC(C)(C)C)c12,"[-0.139979, -0.181003, 0.185249, -0.220471, -0.076078, -0.127482, -0.095727, 0.409296, -0.674284, -0.2704, 0.737963, -0.818257, -0.827708, 0.046621, 0.006414, -0.126262, 0.254957, -0.388613, -0.388613, -0.388613, 0.064216, 0.109973, 0.109973, 0.109973, 0.139267, 0.118999, 0.107297, 0.140654, 0.096759, 0.096759, 0.109902, 0.109902, 0.109902, 0.109902, 0.109902, 0.109902, 0.109902, 0.109902, 0.109902]"
O=C1O[C@@H](C)CCC/C=C\[C@H]2[C@@](O)(C/C=C\1)C[C@H](O)C2,"[-0.660803, 0.693849, -0.335523, 0.25075, -0.401707, -0.199492, -0.114616, -0.119698, -0.10554, -0.147167, -0.041542, 0.358408, -0.669606, -0.249791, 0.00465, -0.320826, -0.303282, 0.3009, -0.672703, -0.235799, 0.033736, 0.126305, 0.126305, 0.126305, 0.090499, 0.090499, 0.07598, 0.07598, 0.081713, 0.081713, 0.092831, 0.092364, 0.078773, 0.435251, 0.107312, 0.107312, 0.107475, 0.170964, 0.109977, 0.109977, 0.02259, 0.437198, 0.094239, 0.094239]"
O=c1[nH]n2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1cccs1,"[-0.684807, 0.503858, -0.334512, -0.047557, 0.547667, -0.62779, -0.415977, 0.282246, 0.01389, -0.119841, -0.088457, -0.083942, -0.088457, -0.119841, -0.309781, 0.27628, -0.253094, -0.124572, 0.03242, -0.195052, -0.114035, -0.190744, 0.039161, 0.370074, 0.179586, 0.111583, 0.116644, 0.110662, 0.116644, 0.111583, 0.331838, 0.113615, 0.113615, 0.138968, 0.127576, 0.16055]"
CN1C(=O)CCC(c2nc(-c3cccs3)no2)C1c1cccs1,"[-0.213063, -0.139795, 0.544433, -0.695822, -0.262569, -0.125862, -0.116777, 0.410595, -0.513422, 0.332933, -0.07626, -0.11473, -0.112882, -0.165097, 0.097788, -0.318909, -0.083069, 0.076275, -0.042252, -0.164331, -0.11276, -0.192353, 0.060479, 0.116936, 0.116936, 0.116936, 0.132655, 0.132655, 0.101958, 0.101958, 0.119667, 0.141631, 0.138385, 0.173711, 0.100551, 0.140365, 0.128935, 0.164169]"
CC(=O)c1cccc(NC(=O)Nc2cc3sccc3n2C)c1,"[-0.478675, 0.552493, -0.590745, -0.046924, -0.135379, -0.073801, -0.180444, 0.257964, -0.456201, 0.702345, -0.641451, -0.464987, 0.273941, -0.390778, -0.063303, 0.021744, -0.218667, -0.200947, 0.069321, -0.031857, -0.221105, -0.203086, 0.156429, 0.156429, 0.156429, 0.116176, 0.116207, 0.123847, 0.371348, 0.360352, 0.152312, 0.155932, 0.142631, 0.126408, 0.126408, 0.126408, 0.133226]"
Cc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1Cl,"[-0.385867, 0.238368, -0.414595, -0.105625, 1.15112, -0.538555, -0.538555, -0.242149, -0.033495, -0.172928, 0.080658, -0.022171, 0.153091, 0.18376, -0.388692, -0.089315, -0.063281, 0.139297, 0.139297, 0.139297, 0.166664, 0.17809, 0.141862, 0.141862, 0.141862]"
N#Cc1c(N2CCOCC2)ccn2c(=O)c3ccccc3nc12,"[-0.589866, 0.353732, -0.236303, 0.238662, -0.037389, -0.087628, 0.046595, -0.353318, 0.046595, -0.087628, -0.251844, 0.078013, -0.114403, 0.515796, -0.607502, -0.157147, -0.073319, -0.11563, -0.049209, -0.181037, 0.255425, -0.539509, 0.358337, 0.11577, 0.11577, 0.080059, 0.080059, 0.080059, 0.080059, 0.11577, 0.11577, 0.179123, 0.145268, 0.114507, 0.117948, 0.118588, 0.129834]"
N#Cc1nc2cccc(F)c2n1-c1ccc(CN)cn1,"[-0.399818, 0.256433, 0.268271, -0.466007, 0.185024, -0.172354, -0.062093, -0.228677, 0.232467, -0.141473, -0.008736, -0.081762, 0.303689, -0.190625, -0.071684, 0.04426, 0.041744, -0.750123, 0.081438, -0.416169, 0.138087, 0.124955, 0.163903, 0.157488, 0.13639, 0.065918, 0.065918, 0.314545, 0.314545, 0.094445]"
Brc1cc2c(cc1)C1=NCCCN1S2,"[-0.127874, 0.135788, -0.182246, 0.043172, -0.053579, -0.060148, -0.156187, 0.319892, -0.557634, 0.0453, -0.169952, -0.006451, -0.196229, 0.051465, 0.160584, 0.118308, 0.138482, 0.069492, 0.069492, 0.094949, 0.094949, 0.084212, 0.084212]"
O=C(N(CC[NH3+])C)[C@@H]1O[C@@H]2O[C@H]1C[N@H+](Cc1ccccc1)C2,"[-0.648922, 0.47694, -0.10758, -0.066501, 0.021955, -0.447926, -0.227949, 0.005117, -0.338742, 0.339494, -0.35346, 0.155525, -0.119875, 0.02143, -0.102163, 0.062407, -0.15025, -0.09039, -0.098815, -0.088181, -0.148299, -0.155566, 0.098281, 0.106306, 0.101901, 0.103081, 0.402717, 0.404689, 0.410096, 0.104888, 0.12482, 0.12477, 0.126814, 0.096266, 0.102737, 0.151538, 0.122037, 0.321273, 0.136509, 0.142442, 0.133422, 0.10804, 0.110022, 0.107384, 0.120633, 0.153706, 0.147378]"
O=C(NN=C(C)C)[C@H](Oc1cc2c(cc1)cccc2)C,"[-0.65526, 0.51607, -0.253363, -0.352205, 0.384359, -0.429787, -0.429787, 0.111855, -0.283553, 0.273862, -0.309512, 0.094588, 0.041226, -0.119721, -0.205394, -0.146359, -0.115352, -0.098473, -0.159368, -0.383823, 0.339603, 0.142367, 0.142367, 0.142367, 0.142367, 0.142367, 0.142367, 0.102824, 0.142633, 0.117527, 0.133803, 0.112546, 0.106002, 0.106002, 0.114979, 0.12996, 0.12996, 0.12996]"
O=C1/C(C)=C\CC[C@@](O)(C)C(=O)[C@H]2[C@@H](C(=C)C(=O)C2)C1,"[-0.554299, 0.505958, -0.008677, -0.359358, -0.123089, -0.125788, -0.190533, 0.289179, -0.644956, -0.439573, 0.395944, -0.50636, -0.108405, -0.007946, -0.017348, -0.241172, 0.505459, -0.571448, -0.287696, -0.304189, 0.128919, 0.128919, 0.128919, 0.11623, 0.090561, 0.090561, 0.098042, 0.098042, 0.438482, 0.137233, 0.137233, 0.137233, 0.099605, 0.068156, 0.154023, 0.154023, 0.156261, 0.156261, 0.137797, 0.137797]"
N#Cc1cccc(OS(=O)(=O)c2ccccc2Br)c1,"[-0.508958, 0.324206, 0.06295, -0.136904, -0.048268, -0.199524, 0.301885, -0.340276, 1.237754, -0.600314, -0.600516, -0.164718, -0.06277, -0.084375, -0.03464, -0.128725, 0.115917, -0.080504, -0.215607, 0.137114, 0.133365, 0.147302, 0.147456, 0.134509, 0.134749, 0.154274, 0.174617]"
Cc1ccc(NC(=O)C[NH+]2CCCC2)c2c1CC(C)(C)O2,"[-0.363405, 0.11654, -0.195699, -0.189876, 0.114526, -0.390912, 0.579562, -0.615314, -0.207209, 0.0226, -0.032642, -0.138862, -0.1394, -0.029844, 0.129238, -0.058064, -0.2427, 0.405555, -0.433719, -0.434069, -0.304129, 0.119374, 0.119374, 0.119374, 0.10945, 0.122412, 0.35744, 0.169929, 0.169929, 0.330496, 0.110099, 0.110099, 0.090626, 0.090626, 0.090626, 0.090626, 0.110099, 0.110099, 0.110845, 0.110845, 0.127575, 0.127575, 0.127575, 0.127575, 0.127575, 0.127575]"
CC(C)(C)OC(=O)c1nc[nH]c(=O)c1OCc1ccccc1,"[-0.428563, 0.455328, -0.437776, -0.439068, -0.326038, 0.618735, -0.553075, 0.032295, -0.447808, 0.27237, -0.336417, 0.502095, -0.635836, 0.031895, -0.211657, 0.028774, 0.071172, -0.150278, -0.092961, -0.110095, -0.093235, -0.157005, 0.127517, 0.130117, 0.127011, 0.129866, 0.138594, 0.126335, 0.126284, 0.136619, 0.128819, 0.136899, 0.408815, 0.077387, 0.092566, 0.087135, 0.106345, 0.104045, 0.106317, 0.116474]"
CC(C(=O)Nc1nc(Cc2cccc(F)c2)n[nH]1)c1cccnc1,"[-0.341917, -0.103264, 0.580429, -0.559, -0.451544, 0.505028, -0.629585, 0.373449, -0.248865, 0.150946, -0.184996, -0.052172, -0.248846, 0.308118, -0.171836, -0.295062, -0.427233, -0.192029, 0.041736, -0.079703, -0.139052, 0.098047, -0.430086, 0.047205, 0.12218, 0.12218, 0.12218, 0.122528, 0.386063, 0.127334, 0.127334, 0.11128, 0.111555, 0.146276, 0.146105, 0.361764, 0.122045, 0.129435, 0.091402, 0.100572]"
O=C1N(CC)[C@H](C)[C@H](C(=O)OC)[C@H](CCc2ccccc2)N1,"[-0.774283, 0.641012, -0.230757, 0.03258, -0.359482, 0.169951, -0.398385, -0.241808, 0.632036, -0.604359, -0.222952, -0.136101, 0.172072, -0.198423, -0.163259, 0.108966, -0.163793, -0.096889, -0.122869, -0.099247, -0.162705, -0.483562, 0.076821, 0.078022, 0.120397, 0.112321, 0.110739, 0.060253, 0.119014, 0.121894, 0.119707, 0.140531, 0.112522, 0.123108, 0.113527, 0.064196, 0.082143, 0.088084, 0.08545, 0.090528, 0.108183, 0.104229, 0.105414, 0.104832, 0.112644, 0.347701]"
CCOC(=O)C(C)(C)n1nc(C#N)cc1-c1ccccn1,"[-0.364402, 0.120896, -0.248077, 0.557953, -0.598319, 0.171744, -0.403923, -0.403923, 0.120586, -0.328676, 0.128293, 0.314547, -0.480351, -0.263578, 0.077137, 0.198845, -0.17299, -0.015595, -0.137182, 0.117756, -0.428623, 0.121043, 0.121043, 0.121043, 0.078217, 0.078217, 0.137335, 0.137335, 0.137335, 0.137335, 0.137335, 0.137335, 0.192089, 0.147407, 0.12366, 0.133392, 0.097763]"
CC(C#N)N(C)S(=O)(=O)CCc1ccccc1,"[-0.379386, 0.143626, 0.307198, -0.503372, -0.308038, -0.220008, 1.196431, -0.63937, -0.63937, -0.322525, -0.142812, 0.107342, -0.156704, -0.095778, -0.107961, -0.095778, -0.156704, 0.138037, 0.138037, 0.138037, 0.133887, 0.121987, 0.121987, 0.121987, 0.174308, 0.174308, 0.099409, 0.099409, 0.116194, 0.107094, 0.105238, 0.107094, 0.116194]"
CC([NH3+])C(OCc1cccs1)c1ccccc1Cl,"[-0.399788, 0.17668, -0.466452, 0.092876, -0.304737, 0.032869, -0.004335, -0.171076, -0.120634, -0.199143, 0.037668, -0.021587, -0.109243, -0.098456, -0.078531, -0.159904, 0.099993, -0.120378, 0.128864, 0.128864, 0.128864, 0.105053, 0.389677, 0.389677, 0.389677, 0.088214, 0.08904, 0.08904, 0.126623, 0.130707, 0.159268, 0.103217, 0.11506, 0.117871, 0.134461]"
S(=O)(=O)(N(C)C)c1cc2[n+](C)c(C)n(CC)c2cc1,"[1.14464, -0.635056, -0.640064, -0.227518, -0.220331, -0.213394, -0.10813, -0.134133, 0.088538, 0.004524, -0.235646, 0.367856, -0.466693, -0.061883, 0.015116, -0.355884, 0.106655, -0.141406, -0.074813, 0.103737, 0.112208, 0.133733, 0.130352, 0.116944, 0.102219, 0.170821, 0.139244, 0.149691, 0.159192, 0.183254, 0.184994, 0.195733, 0.114209, 0.115581, 0.117686, 0.118344, 0.13055, 0.170168, 0.138964]"
CC(C)n1c(CC(F)(F)F)nc2c1CCC([NH3+])C2,"[-0.389294, 0.22516, -0.395078, -0.101115, 0.315868, -0.437543, 0.81851, -0.264901, -0.265231, -0.263295, -0.595745, 0.114897, 0.042537, -0.165452, -0.186711, 0.207273, -0.466969, -0.235924, 0.121294, 0.121294, 0.121294, 0.070166, 0.121294, 0.121294, 0.121294, 0.186411, 0.186411, 0.09421, 0.09421, 0.100565, 0.100565, 0.077344, 0.395772, 0.395772, 0.395772, 0.109025, 0.109025]"
Cn1nc(N)c2c3c(c(C(C)(C)C)nc12)C[NH2+]CC3,"[-0.236708, 0.127422, -0.541146, 0.379706, -0.708815, -0.231018, 0.118096, -0.108598, 0.194623, 0.214877, -0.384861, -0.384861, -0.384861, -0.428561, 0.236681, -0.028584, -0.179182, 0.005521, -0.201739, 0.121595, 0.121595, 0.121595, 0.368049, 0.368049, 0.11162, 0.11162, 0.11162, 0.11162, 0.11162, 0.11162, 0.11162, 0.11162, 0.11162, 0.115979, 0.115979, 0.366353, 0.366353, 0.107177, 0.107177, 0.128763, 0.128763]"
O=c1nc([O-])c(Cl)cn1Cc1c(F)cccc1Br,"[-0.74635, 0.662753, -0.771716, 0.571769, -0.745573, -0.085476, -0.115467, 0.027079, -0.12582, -0.035105, -0.09983, 0.265119, -0.150175, -0.231637, -0.036857, -0.167617, 0.086415, -0.086741, 0.147592, 0.111034, 0.111034, 0.154859, 0.126792, 0.133917]"
COc1ccccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl,"[-0.128451, -0.23048, 0.171339, -0.225712, -0.092503, -0.124027, -0.179559, 0.111825, -0.472338, 0.212805, -0.498984, 0.645049, -0.698457, -0.160668, -0.215724, -0.215724, 0.23361, -0.109137, -0.109137, -0.109137, 0.101388, 0.101388, 0.101388, 0.130702, 0.107246, 0.10716, 0.127588, 0.305994, 0.099716, 0.342054, 0.111797, 0.111797, 0.111797, 0.111797, 0.111797, 0.111797]"
CC(C)Sc1nc(NC(=O)c2ccnc(F)c2)n[nH]1,"[-0.368582, 0.155485, -0.368582, -0.119431, 0.298439, -0.560979, 0.491491, -0.423942, 0.5693, -0.610514, 0.033873, -0.184374, 0.144929, -0.471485, 0.466774, -0.170717, -0.268771, -0.447951, -0.147005, 0.116672, 0.116672, 0.116672, 0.075116, 0.116672, 0.116672, 0.116672, 0.372561, 0.160882, 0.110214, 0.178954, 0.384283]"
COc1ccc(CC(=O)n2[nH]c(=O)cc(C)c2=O)cc1OC,"[-0.132422, -0.192931, 0.141204, -0.21788, -0.165007, 0.107907, -0.316205, 0.567892, -0.514572, -0.082408, -0.281294, 0.568095, -0.685994, -0.243304, 0.10768, -0.373081, 0.458786, -0.538088, -0.26972, 0.158229, -0.245626, -0.120386, 0.100317, 0.100317, 0.100317, 0.128478, 0.119785, 0.153686, 0.153686, 0.35982, 0.185294, 0.14252, 0.14252, 0.14252, 0.138917, 0.100317, 0.100317, 0.100317]"
COc1ccc2c(c1C)C1(CC[NH2+]C1)CCS2,"[-0.132094, -0.221984, 0.186522, -0.228046, -0.134101, -0.001924, -0.045526, 0.021364, -0.358245, 0.112894, -0.220307, 0.011064, -0.192911, -0.05139, -0.171699, -0.127144, -0.149308, 0.10397, 0.10397, 0.10397, 0.126263, 0.12205, 0.117208, 0.117208, 0.117208, 0.109682, 0.109682, 0.102692, 0.102692, 0.369381, 0.369381, 0.108521, 0.108521, 0.095707, 0.095707, 0.109511, 0.109511]"
Fc1cc(F)cc(CNC(=O)/C=C(\O)C([O-])=O)c1,"[-0.162989, 0.339465, -0.377685, 0.340846, -0.163997, -0.314089, 0.142613, -0.005225, -0.396148, 0.596175, -0.669578, -0.430659, 0.244426, -0.505236, 0.646808, -0.790552, -0.789525, -0.31189, 0.191443, 0.159751, 0.080339, 0.084205, 0.352511, 0.157259, 0.426108, 0.155625]"
O(c1c(C)cccc1)C1c2c(cccc2)C([NH+](C(C)C)C)C1,"[-0.277871, 0.19455, 0.054368, -0.364191, -0.149357, -0.133166, -0.086229, -0.225752, 0.160546, -0.012472, 0.001605, -0.129155, -0.090828, -0.08751, -0.124442, 0.077832, -0.035, 0.201211, -0.39869, -0.399744, -0.261361, -0.257919, 0.12156, 0.114421, 0.131337, 0.111755, 0.10623, 0.110154, 0.137929, 0.078751, 0.130274, 0.111996, 0.113931, 0.115115, 0.122377, 0.244192, 0.090969, 0.139878, 0.125655, 0.134815, 0.128766, 0.13969, 0.125655, 0.163244, 0.137605, 0.150571, 0.128059, 0.128646]"
O=C([O-])Cc1cc(=O)n2c(c1C(=O)[O-])C[NH2+]CC2,"[-0.831576, 0.75404, -0.836017, -0.323841, 0.21246, -0.341649, 0.521381, -0.70902, -0.092814, 0.17126, -0.248754, 0.714802, -0.804323, -0.799536, -0.07638, -0.168721, -0.031982, -0.048203, 0.130744, 0.130744, 0.144279, 0.145795, 0.145795, 0.376167, 0.376167, 0.131658, 0.131658, 0.112934, 0.112934]"
CC=Cc1cccnc1S(=O)(=O)NC(C)(C)C,"[-0.331916, 0.005691, -0.196582, 0.100874, -0.078686, -0.097229, 0.111927, -0.375272, -0.004783, 1.189763, -0.647785, -0.647785, -0.616372, 0.424923, -0.418749, -0.418749, -0.418749, 0.117764, 0.117764, 0.117764, 0.099499, 0.125809, 0.137828, 0.142954, 0.112273, 0.369387, 0.119826, 0.119826, 0.119826, 0.119826, 0.119826, 0.119826, 0.119826, 0.119826, 0.119826]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@H](O)[C@@H]2O)ccc(=O)[nH]1,"[-0.659475, 0.673128, -0.197465, 0.234381, -0.372563, 0.325391, -0.387923, 0.436358, -0.265171, 0.030809, -0.577427, 0.1228, -0.571218, 0.104663, -0.578704, 0.13126, -0.376126, 0.628215, -0.679437, -0.470542, 0.077234, 0.065433, 0.087216, 0.441705, 0.094549, 0.449532, 0.072393, 0.434743, 0.143614, 0.174497, 0.40813]"
Cc1cn2nc(Oc3cccnc3Br)sc2n1,"[-0.387597, 0.248525, -0.224588, 0.164853, -0.353989, 0.294096, -0.170972, 0.144536, -0.10327, -0.115172, 0.122235, -0.371085, 0.159779, -0.081918, 0.027685, 0.203002, -0.562932, 0.127738, 0.128522, 0.135604, 0.179298, 0.177741, 0.145618, 0.112291]"
CNc1snc(C)c1C(=O)NCCc1cc(OC)ccc1OC,"[-0.174385, -0.243079, 0.191311, 0.102661, -0.559452, 0.352206, -0.4038, -0.340568, 0.573955, -0.680943, -0.398429, 0.039911, -0.180677, 0.028271, -0.266941, 0.237272, -0.264369, -0.127458, -0.227434, -0.213996, 0.17767, -0.223882, -0.133882, 0.11178, 0.11178, 0.11178, 0.320453, 0.143525, 0.143525, 0.143525, 0.308753, 0.06727, 0.06727, 0.096461, 0.096461, 0.134773, 0.103706, 0.103706, 0.103706, 0.129559, 0.128168, 0.103279, 0.103279, 0.103279]"
CC([NH2+]Cc1nnc2n1CC(C(F)(F)F)CC2)C(=O)NC(C)(C)C,"[-0.391425, 0.072759, -0.185883, -0.098902, 0.254752, -0.367547, -0.424971, 0.305391, -0.050926, -0.044635, -0.206909, 0.765151, -0.256652, -0.256652, -0.256652, -0.130116, -0.200232, 0.529562, -0.611499, -0.446639, 0.411512, -0.418261, -0.418261, -0.418261, 0.138391, 0.138391, 0.138391, 0.141243, 0.342663, 0.342663, 0.162945, 0.162945, 0.121643, 0.121643, 0.155606, 0.100542, 0.100542, 0.127086, 0.127086, 0.347078, 0.119604, 0.119604, 0.119604, 0.119604, 0.119604, 0.119604, 0.119604, 0.119604, 0.119604]"
CCOC(=O)c1cn2cc(Cl)cc(C(F)(F)F)c2n1,"[-0.363592, 0.126595, -0.275758, 0.594723, -0.615085, 0.025536, -0.105078, 0.084878, -0.049153, 0.103407, -0.094768, -0.103792, -0.197911, 0.782892, -0.248738, -0.248738, -0.248738, 0.289102, -0.510403, 0.118986, 0.118986, 0.118986, 0.073072, 0.073072, 0.186643, 0.19165, 0.173227]"
Cl[C@H]1[C@@H](c2ccc(OC(C([O-])=O)(C)C)cc2)C1,"[-0.195167, 0.047389, -0.07494, 0.051497, -0.127568, -0.229271, 0.285722, -0.332794, 0.268387, 0.648841, -0.807364, -0.800518, -0.415697, -0.41631, -0.230343, -0.124266, -0.274766, 0.115142, 0.10322, 0.114499, 0.128433, 0.123762, 0.122726, 0.13479, 0.131502, 0.124533, 0.122175, 0.128335, 0.113824, 0.134732, 0.129497]"
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)C1(CCCCCC1)[NH2+]2,"[-0.432056, 0.455451, -0.432056, -0.432056, -0.351962, 0.695954, -0.68247, -0.256092, -0.000945, -0.276296, 0.404728, -0.276296, -0.000945, -0.469342, 0.535534, -0.606169, 0.156448, -0.195642, -0.114781, -0.124259, -0.124259, -0.114781, -0.195642, -0.347453, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.087771, 0.087771, 0.139898, 0.139898, 0.139898, 0.139898, 0.087771, 0.087771, 0.392327, 0.108731, 0.108731, 0.075813, 0.075813, 0.065753, 0.065753, 0.065753, 0.065753, 0.075813, 0.075813, 0.108731, 0.108731, 0.373887, 0.373887]"
CCCc1sc(C(=O)Nc2ccon2)cc1Br,"[-0.323533, -0.069332, -0.156575, 0.018628, 0.09645, -0.142644, 0.582247, -0.625183, -0.397999, 0.380421, -0.325657, 0.080282, -0.048376, -0.409281, -0.151571, 0.02435, -0.086644, 0.102712, 0.102712, 0.102712, 0.06853, 0.06853, 0.101254, 0.101254, 0.370095, 0.1963, 0.163778, 0.176537]"
CC1CCCC[NH+]1C1C[NH+](CCc2ccccc2)C1,"[-0.40081, 0.15804, -0.189756, -0.12018, -0.152423, -0.050462, -0.038255, 0.062587, -0.107628, 0.046398, -0.052772, -0.20371, 0.108062, -0.162591, -0.095917, -0.108711, -0.095917, -0.162591, -0.107628, 0.133392, 0.133392, 0.133392, 0.090899, 0.095708, 0.095708, 0.077324, 0.077324, 0.093683, 0.093683, 0.120992, 0.120992, 0.330077, 0.129806, 0.155839, 0.155839, 0.339611, 0.11707, 0.11707, 0.102793, 0.102793, 0.114653, 0.105782, 0.104332, 0.105782, 0.114653, 0.155839, 0.155839]"
O=C1OCC/C1=C\C(=O)[C@H]1C(=C)CC[C@H]2[C@@](CO)(C)[C@@H](O)CC[C@]12C,"[-0.604592, 0.591341, -0.285189, 0.068208, -0.208772, 0.051309, -0.221746, 0.490779, -0.507219, -0.203822, 0.159134, -0.427434, -0.169758, -0.14547, -0.062838, 0.048803, 0.066112, -0.570251, -0.378429, 0.215358, -0.666326, -0.182158, -0.186967, 0.161952, -0.387543, 0.094207, 0.095273, 0.132024, 0.131554, 0.137984, 0.101604, 0.141134, 0.142643, 0.091928, 0.077945, 0.077764, 0.080159, 0.05474, 0.054446, 0.069543, 0.440476, 0.108607, 0.115714, 0.112074, 0.027019, 0.376711, 0.086149, 0.091388, 0.081628, 0.082222, 0.11407, 0.117522, 0.11899]"
CC(c1nc2ccccc2n1C)[NH+]1CCC[NH2+]CC1,"[-0.401059, 0.075445, 0.23397, -0.559502, 0.156212, -0.162709, -0.111074, -0.099405, -0.180503, 0.078787, -0.017628, -0.233261, -0.040759, -0.054067, -0.179553, -0.01477, -0.213402, -0.043744, -0.074298, 0.145448, 0.145448, 0.145448, 0.145312, 0.125807, 0.109453, 0.112204, 0.129681, 0.136464, 0.136464, 0.136464, 0.304335, 0.119856, 0.119856, 0.128231, 0.128231, 0.112548, 0.112548, 0.383816, 0.383816, 0.136898, 0.136898, 0.153047, 0.153047]"
CCN(c1ccc(F)cc1C[NH2+]C(C)C)C(C)C,"[-0.360519, 0.030431, -0.279997, 0.127505, -0.124263, -0.220701, 0.29906, -0.172434, -0.289123, 0.026649, -0.044964, -0.228152, 0.244673, -0.408445, -0.401359, 0.215005, -0.402977, -0.388764, 0.108508, 0.108508, 0.108508, 0.063067, 0.063067, 0.118132, 0.146716, 0.169089, 0.108384, 0.108384, 0.36294, 0.36294, 0.068844, 0.12631, 0.12631, 0.12631, 0.12631, 0.12631, 0.12631, 0.034763, 0.114777, 0.114777, 0.114777, 0.114777, 0.114777, 0.114777]"
Clc1c2c(ccc1)C(OC)(O)N(C1(C(=O)N)CCCCC1)C2=O,"[-0.110503, 0.167781, -0.139977, -0.056048, -0.111751, -0.042515, -0.162615, 0.566509, -0.325066, -0.120232, -0.6021, -0.348357, 0.148233, 0.583782, -0.677358, -0.671857, -0.195895, -0.115849, -0.125501, -0.119053, -0.182733, 0.533631, -0.603572, 0.132821, 0.126863, 0.141355, 0.113979, 0.09465, 0.094652, 0.47077, 0.360581, 0.392042, 0.096479, 0.086282, 0.070111, 0.078767, 0.069633, 0.067304, 0.069221, 0.070047, 0.090335, 0.08515]"
[NH3+]CC(O)Cc1nnc2c(O)c3c(nn12)CCC3,"[-0.433899, -0.01628, 0.247675, -0.622867, -0.286831, 0.267339, -0.329446, -0.398492, 0.149855, 0.241359, -0.461343, -0.112532, 0.242085, -0.354413, 0.104571, -0.192584, -0.10474, -0.136555, 0.396858, 0.396858, 0.396858, 0.101915, 0.101915, 0.051095, 0.442491, 0.131345, 0.131345, 0.464111, 0.111134, 0.111134, 0.081347, 0.081347, 0.098673, 0.098673]"
O=C1CC(C2=CC=CC3N=CC=C23)C2C(CN1)N=C1C=CC=CN21,"[-0.740368, 0.609156, -0.2947, -0.031738, 0.019676, -0.114552, -0.114488, -0.114148, 0.108118, -0.507744, 0.152093, -0.20642, 0.041015, 0.036746, 0.11634, -0.016313, -0.413786, -0.704189, 0.368801, -0.239462, -0.008509, -0.217569, 0.055217, -0.074461, 0.132451, 0.132451, 0.08772, 0.124936, 0.115124, 0.119882, 0.127388, 0.114745, 0.148237, 0.087507, 0.064858, 0.092154, 0.092154, 0.363163, 0.139621, 0.126487, 0.129525, 0.092884]"
Fc1nccc(Br)c1Br,"[-0.152346, 0.43, -0.456293, 0.156294, -0.19533, 0.133065, -0.057374, -0.103542, -0.037027, 0.117631, 0.164923]"
S(=O)(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N,"[1.412498, -0.687657, -0.679785, -0.613268, 0.290801, -0.336474, 0.093763, 0.067874, -0.569822, 0.119146, -0.622296, 0.122326, -0.599811, 0.105469, -0.60234, -0.824767, 0.379496, 0.047791, 0.064262, 0.065185, 0.068916, 0.450353, 0.053824, 0.386946, 0.058506, 0.430055, 0.060734, 0.422639, 0.404603, 0.431037]"
Clc1c(C(=O)NCC23C4C5C2C2C3C4C52)cc(OC)cc1,"[-0.110264, 0.085287, -0.081053, 0.565637, -0.712209, -0.374178, -0.027048, 0.070512, -0.095955, -0.059582, -0.095955, -0.059582, -0.095955, -0.059582, -0.062879, -0.222393, 0.266689, -0.23686, -0.131563, -0.215502, -0.122468, 0.34621, 0.080416, 0.080416, 0.074097, 0.069135, 0.074097, 0.069135, 0.074097, 0.069135, 0.068344, 0.158076, 0.108158, 0.108158, 0.108158, 0.142842, 0.144426]"
CC(C)N1C(=O)C(=O)c2cc(Cl)cc(Br)c21,"[-0.395902, 0.239502, -0.395902, -0.182405, 0.421806, -0.516513, 0.36493, -0.421829, -0.116776, -0.097427, 0.143684, -0.117574, -0.150336, 0.029378, -0.038389, 0.144132, 0.115986, 0.115986, 0.115986, 0.064715, 0.115986, 0.115986, 0.115986, 0.162969, 0.166023]"
NC(=O)C1(Oc2ccc(F)cc2F)CCCCC1,"[-0.668715, 0.578732, -0.709174, 0.192155, -0.315139, 0.127079, -0.134897, -0.243816, 0.31555, -0.163955, -0.358378, 0.227279, -0.134039, -0.210392, -0.112836, -0.125689, -0.112836, -0.210392, 0.385041, 0.385041, 0.143977, 0.153576, 0.191346, 0.095953, 0.095953, 0.068594, 0.068594, 0.071147, 0.071147, 0.068594, 0.068594, 0.095953, 0.095953]"
CC1C[NH2+]C(C(=O)[O-])c2c(Cl)cc(Cl)cc21,"[-0.357283, 0.015665, -0.031191, -0.190769, -0.020866, 0.67041, -0.802131, -0.782569, -0.057847, 0.127631, -0.070202, -0.236762, 0.182157, -0.12496, -0.218161, 0.072369, 0.118395, 0.118395, 0.118395, 0.092352, 0.110371, 0.110371, 0.365046, 0.365046, 0.129414, 0.159491, 0.137233]"
COc1cc2cc(C#N)nc(C)c2c(OC)c1OC,"[-0.13314, -0.184747, 0.206709, -0.317338, 0.139582, -0.185962, 0.180003, 0.298585, -0.494843, -0.489418, 0.344198, -0.41029, -0.138213, 0.155891, -0.147026, -0.134777, 0.020917, -0.227557, -0.137113, 0.113714, 0.113714, 0.113714, 0.144019, 0.160792, 0.130118, 0.130118, 0.130118, 0.104357, 0.104357, 0.104357, 0.10172, 0.10172, 0.10172]"
COCCNc1nnc(-c2cc(C)sc2C(C)C)s1,"[-0.133799, -0.302712, 0.036389, -0.005171, -0.346388, 0.325277, -0.417724, -0.302496, 0.159992, -0.054245, -0.241817, 0.102248, -0.360274, 0.000899, -0.016408, 0.107204, -0.362241, -0.362241, -0.016947, 0.093043, 0.093043, 0.093043, 0.062641, 0.062641, 0.090803, 0.090803, 0.355648, 0.140416, 0.129455, 0.129455, 0.129455, 0.067356, 0.108776, 0.108776, 0.108776, 0.108776, 0.108776, 0.108776]"
O=C1N2[C](N(C)c3c1cccc3)C1=C(c3c(cccc3)[N]1)CC2,"[-0.592246, 0.516835, -0.138962, 0.275139, -0.007446, -0.223391, 0.175539, -0.143528, -0.062175, -0.102034, -0.038766, -0.183808, 0.012782, -0.02097, -0.052721, 0.188466, -0.197729, -0.100185, -0.141484, -0.130754, -0.607913, -0.169436, -0.013263, 0.131964, 0.131964, 0.131964, 0.120361, 0.125253, 0.128085, 0.150492, 0.11438, 0.102719, 0.100727, 0.104519, 0.106492, 0.106492, 0.10132, 0.10132]"
Cn1c(O)c(-c2cc(=O)[nH][nH]2)c(=O)c2ccccc12,"[-0.242632, -0.07506, 0.438832, -0.482936, -0.324217, 0.271424, -0.442524, 0.546064, -0.758468, -0.32359, -0.24581, 0.410619, -0.614562, -0.120457, -0.076497, -0.113015, -0.059104, -0.191071, 0.163634, 0.140255, 0.140255, 0.140255, 0.473008, 0.17393, 0.377754, 0.313828, 0.105546, 0.11679, 0.120341, 0.137411]"
s1c(C2c3oc(CO)cc(=O)c3OC(N)=C2C#N)ccc1,"[0.041454, -0.009317, -0.043351, 0.159899, -0.147161, 0.284129, 0.035919, -0.592274, -0.366241, 0.441069, -0.619495, -0.001565, -0.187573, 0.464322, -0.644653, -0.297499, 0.375059, -0.620157, -0.168289, -0.118328, -0.186853, 0.139185, 0.099769, 0.108003, 0.445897, 0.175794, 0.390924, 0.40742, 0.137105, 0.132344, 0.164465]"
COc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F,"[-0.142008, -0.142161, 0.110273, 0.065627, -0.100787, 0.216338, -0.105297, -0.349387, 1.3115, -0.829101, -0.649843, -0.649843, 0.216338, -0.105297, 0.065627, -0.100787, 0.118199, 0.118199, 0.118199, 0.417106, 0.417106]"
BrCC(=O)N1CCC(n2c3c([nH]c2=O)cccc3)CC1,"[-0.159578, -0.235001, 0.55302, -0.662789, -0.165563, -0.028083, -0.2174, 0.141296, -0.201426, 0.086315, 0.155046, -0.425551, 0.6346, -0.72413, -0.192162, -0.117743, -0.11379, -0.182494, -0.212646, -0.014151, 0.180535, 0.178866, 0.104663, 0.08788, 0.098243, 0.109596, 0.06938, 0.396604, 0.136516, 0.108436, 0.106999, 0.124873, 0.095314, 0.109239, 0.089768, 0.085317]"
N#Cc1c(F)cccc1NCc1ccc(CO)c(F)c1,"[-0.541089, 0.353171, -0.227086, 0.307597, -0.150047, -0.304348, -0.000561, -0.251992, 0.266976, -0.347657, -0.010187, 0.098305, -0.167829, -0.110055, -0.058086, 0.109681, -0.611412, 0.24653, -0.15781, -0.274416, 0.157167, 0.124798, 0.127171, 0.312649, 0.080702, 0.080702, 0.11872, 0.109048, 0.063216, 0.063216, 0.440853, 0.152073]"
Nc1ccc2c(c1)C=NCCN2C(=O)c1ccco1,"[-0.711903, 0.309492, -0.21019, -0.147148, 0.096193, 0.000882, -0.257314, 0.132342, -0.428992, -0.000461, -0.043672, -0.159889, 0.467834, -0.666555, 0.063757, -0.176089, -0.196781, 0.050652, -0.155831, 0.359083, 0.359083, 0.135289, 0.136046, 0.141288, 0.094857, 0.08368, 0.08368, 0.08943, 0.08943, 0.165308, 0.156195, 0.140302]"
COCCN1CCCc2sc(C(=O)N(C)c3ccccc3)nc21,"[-0.12798, -0.323367, 0.049421, -0.065702, -0.178468, -0.025389, -0.138849, -0.130306, -0.109337, 0.051996, 0.04294, 0.49161, -0.629837, -0.118075, -0.219165, 0.174533, -0.178585, -0.085861, -0.109891, -0.085861, -0.178585, -0.392353, 0.237541, 0.093579, 0.093579, 0.093579, 0.06112, 0.06112, 0.085534, 0.085534, 0.07367, 0.07367, 0.089293, 0.089293, 0.092893, 0.092893, 0.121546, 0.121546, 0.121546, 0.132141, 0.112442, 0.110014, 0.112442, 0.132141]"
[NH3+]CC(O)c1nnc(-c2ccccc2)n1-c1ccccc1,"[-0.427785, -0.02178, 0.149696, -0.591338, 0.223652, -0.351472, -0.388854, 0.261673, 0.00329, -0.11832, -0.08626, -0.088244, -0.08626, -0.11832, -0.103763, 0.160992, -0.161684, -0.076154, -0.095314, -0.076154, -0.161684, 0.39573, 0.39573, 0.39573, 0.115165, 0.115165, 0.096715, 0.452228, 0.117876, 0.11354, 0.112494, 0.11354, 0.117876, 0.130213, 0.118552, 0.114766, 0.118552, 0.130213]"
CNC(=O)CNS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl,"[-0.157969, -0.363548, 0.569658, -0.656085, -0.10049, -0.557271, 1.224284, -0.629348, -0.629348, -0.21637, 0.140847, -0.379904, 0.095477, -0.104084, -0.166181, 0.129873, -0.375464, 0.08611, -0.054779, 0.103879, 0.103879, 0.103879, 0.366132, 0.116322, 0.116322, 0.279134, 0.13418, 0.13418, 0.13418, 0.155104, 0.132467, 0.132467, 0.132467]"
C=CCN(C[C@H](C)C(=O)[O-])S(=O)(=O)c1cccs1,"[-0.325238, -0.064817, -0.026576, -0.300102, -0.029717, -0.09098, -0.334183, 0.716447, -0.817051, -0.85661, 1.164151, -0.633429, -0.656853, -0.231031, -0.059888, -0.117625, -0.137283, 0.15949, 0.140748, 0.135578, 0.094013, 0.082995, 0.109604, 0.080205, 0.079185, 0.084386, 0.111492, 0.113099, 0.113362, 0.157639, 0.150735, 0.188254]"
O=C(Cc1cnn(-c2ccccc2)c1)Nc1nc(-c2ccccn2)n[nH]1,"[-0.571729, 0.625217, -0.298632, 0.023639, -0.053089, -0.387716, 0.156526, 0.144965, -0.181879, -0.077335, -0.118955, -0.077335, -0.181879, -0.137133, -0.459432, 0.50839, -0.592096, 0.270997, 0.18515, -0.148997, -0.025152, -0.141595, 0.114959, -0.434635, -0.396279, -0.181111, 0.155974, 0.155974, 0.142494, 0.12325, 0.114075, 0.109305, 0.114075, 0.12325, 0.167805, 0.39118, 0.12284, 0.123507, 0.130382, 0.095544, 0.365478]"
CCn1cc(Br)c(C(=O)N2CC(C)OC(C)C2)n1,"[-0.351932, -0.004725, 0.206107, -0.125201, -0.043496, -0.058917, 0.000874, 0.493394, -0.657538, -0.126237, -0.116639, 0.225833, -0.396121, -0.379654, 0.226938, -0.400671, -0.103577, -0.380621, 0.115762, 0.114741, 0.122135, 0.097742, 0.102921, 0.183925, 0.105449, 0.110121, 0.028273, 0.124437, 0.128368, 0.12238, 0.044229, 0.124767, 0.128743, 0.12219, 0.104803, 0.111199]"
CC1Oc2ccc(S(=O)(=O)NCC(C)(C)O)cc2NC1=O,"[-0.39967, 0.128294, -0.256772, 0.188363, -0.179939, -0.075234, -0.131584, 1.208899, -0.6528, -0.6528, -0.518161, -0.070609, 0.424457, -0.43109, -0.43109, -0.687085, -0.161458, 0.12975, -0.387632, 0.541545, -0.658962, 0.135712, 0.135712, 0.135712, 0.10695, 0.155697, 0.123985, 0.360626, 0.085123, 0.085123, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.445212, 0.157468, 0.403709]"
CCOC(=O)C=C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,"[-0.366986, 0.128794, -0.328506, 0.652102, -0.667949, -0.496403, 0.441805, -0.431429, -0.528061, 1.217126, -0.62714, -0.624894, -0.158985, -0.046219, -0.181915, 0.276605, -0.423528, 0.686065, -0.498178, -0.697603, -0.189536, -0.038118, 0.117051, 0.117051, 0.117051, 0.064508, 0.064508, 0.161637, 0.145298, 0.145298, 0.145298, 0.376406, 0.134466, 0.156019, 0.367836, 0.166681, 0.166681, 0.166681, 0.156019, 0.134466]"
COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N,"[-0.137055, -0.269776, 0.008672, 0.134767, -0.267916, 0.373391, -0.415333, -0.410129, 0.201546, -0.056203, -0.289543, 0.617547, -0.676837, -0.431295, 0.141066, -0.180323, -0.114537, -0.123436, -0.154544, 0.031249, -0.365487, -0.121188, 0.328679, -0.497647, 0.097305, 0.097305, 0.097305, 0.090126, 0.090126, 0.138562, 0.140469, 0.140469, 0.140469, 0.157031, 0.157031, 0.341907, 0.051121, 0.080505, 0.080505, 0.066249, 0.066249, 0.06811, 0.06811, 0.069454, 0.069454, 0.048969, 0.105835, 0.105835, 0.105835]"
CC1(c2ccccc2)C(=O)C(C)(c2ccccc2)C1=O,"[-0.344998, -0.069471, 0.074469, -0.147251, -0.090363, -0.105042, -0.090363, -0.147251, 0.416758, -0.430795, -0.069471, -0.344998, 0.074469, -0.147251, -0.090363, -0.105042, -0.090363, -0.147251, 0.416758, -0.430795, 0.130279, 0.130279, 0.130279, 0.107991, 0.10966, 0.108166, 0.10966, 0.107991, 0.130279, 0.130279, 0.130279, 0.107991, 0.10966, 0.108166, 0.10966, 0.107991]"
Cn1c(-c2cccc(F)c2)c(C[NH3+])c2ccccc12,"[-0.22343, 0.002096, 0.053012, 0.066568, -0.159211, -0.05219, -0.233197, 0.306265, -0.168822, -0.26463, -0.155647, 0.043931, -0.435699, -0.026798, -0.140906, -0.135798, -0.112819, -0.193292, 0.097797, 0.120723, 0.120723, 0.120723, 0.120498, 0.119285, 0.151215, 0.159225, 0.104513, 0.104513, 0.387991, 0.387991, 0.387991, 0.113744, 0.105024, 0.106577, 0.122035]"
Cc1noc(C)c1C(=O)n1cc2c(n1)-c1cc(F)ccc1SC2,"[-0.391991, 0.300204, -0.343976, -0.065813, 0.345285, -0.442788, -0.316291, 0.557934, -0.539476, 0.050364, -0.100541, -0.003202, 0.144853, -0.384145, 0.033513, -0.242785, 0.294167, -0.164778, -0.212743, -0.100477, 0.015056, -0.111841, -0.151658, 0.150073, 0.150073, 0.150073, 0.16673, 0.16673, 0.16673, 0.172383, 0.14767, 0.158967, 0.130543, 0.135578, 0.135578]"
CCn1c(Cn2ccnc2-c2nccs2)nc2ccncc12,"[-0.353609, 0.033851, -0.076376, 0.319512, -0.117108, 0.011535, -0.09451, -0.012249, -0.497175, 0.210213, 0.091239, -0.354068, 0.036529, -0.216231, 0.100018, -0.558662, 0.197906, -0.199853, 0.076252, -0.4315, 0.037703, 0.03867, 0.118845, 0.118845, 0.118845, 0.088498, 0.088498, 0.131572, 0.131572, 0.155723, 0.135141, 0.13395, 0.188341, 0.144145, 0.093708, 0.110229]"
COc1ccc(I)n2nc(N)nc12,"[-0.131306, -0.209085, 0.165104, -0.1957, -0.154718, 0.068134, -0.042712, 0.168997, -0.529581, 0.571806, -0.699678, -0.646202, 0.20868, 0.113422, 0.113422, 0.113422, 0.151855, 0.156702, 0.388719, 0.388719]"
Cc1nc2ncnc(N)c2c(-c2ccccc2)c1C(C)C,"[-0.404195, 0.344064, -0.538002, 0.403777, -0.606897, 0.320642, -0.572168, 0.498441, -0.608153, -0.196862, 0.066371, 0.045716, -0.137037, -0.082401, -0.098869, -0.084627, -0.140313, -0.074081, 0.103554, -0.363669, -0.36306, 0.135157, 0.135157, 0.135157, 0.090997, 0.354759, 0.354759, 0.121641, 0.111258, 0.111762, 0.111258, 0.121641, 0.052333, 0.108648, 0.108648, 0.108648, 0.108648, 0.108648, 0.108648]"
COc1ccccc1-c1c(C)sc(C#N)c1NC(C)=O,"[-0.131814, -0.22136, 0.217706, -0.237358, -0.059716, -0.13775, -0.109158, -0.041602, -0.100582, 0.099448, -0.363624, 0.055832, -0.170736, 0.379892, -0.605156, 0.206562, -0.395875, 0.665813, -0.499395, -0.590771, 0.108622, 0.108622, 0.108622, 0.133411, 0.11294, 0.111233, 0.120632, 0.141959, 0.141959, 0.141959, 0.310773, 0.166303, 0.166303, 0.166303]"
CC(N(C)S(=O)(=O)Cc1cccc(N)c1)C(C)(C)C,"[-0.390359, 0.122801, -0.294537, -0.21336, 1.189145, -0.662, -0.662, -0.364026, 0.136583, -0.206094, -0.073087, -0.228401, 0.307219, -0.735308, -0.283329, 0.220186, -0.386905, -0.386905, -0.386905, 0.118829, 0.118829, 0.118829, 0.056508, 0.115094, 0.115094, 0.115094, 0.177875, 0.177875, 0.112407, 0.10875, 0.123724, 0.356836, 0.356836, 0.135871, 0.10987, 0.10987, 0.10987, 0.10987, 0.10987, 0.10987, 0.10987, 0.10987, 0.10987]"
Cc1nnc(Oc2ccccc2C#N)c(C#N)c1C,"[-0.404235, 0.222778, -0.234787, -0.308005, 0.365067, -0.231855, 0.228138, -0.188251, -0.034405, -0.097403, -0.081459, -0.062568, 0.331681, -0.487838, -0.113922, 0.334825, -0.446444, 0.151032, -0.387993, 0.142071, 0.142071, 0.142071, 0.163004, 0.130323, 0.126535, 0.14849, 0.15036, 0.15036, 0.15036]"
NC(=O)c1onc(S(=O)(=O)c2ccc(F)cc2F)c1N,"[-0.692841, 0.589777, -0.699511, -0.094384, 0.003821, -0.1786, -0.107579, 1.103487, -0.590058, -0.590058, -0.272733, -0.010468, -0.238218, 0.365836, -0.148109, -0.35083, 0.345937, -0.138491, 0.232632, -0.589616, 0.393863, 0.393863, 0.150551, 0.172028, 0.219069, 0.365316, 0.365316]"
N#Cc1ncnc(C(F)(F)F)c1Cc1nccs1,"[-0.391523, 0.281879, 0.204746, -0.363647, 0.282918, -0.33697, 0.050539, 0.738114, -0.235223, -0.235223, -0.235223, 0.050448, -0.248975, 0.204708, -0.413914, 0.033505, -0.218659, 0.072118, 0.132137, 0.158747, 0.158747, 0.127157, 0.183596]"
C=C(C)[C@@](C)(C#CC[NH+]1CCCCC1)OCCC#N,"[-0.383186, 0.119967, -0.370466, 0.340421, -0.428392, -0.160743, -0.096436, -0.015232, -0.013084, -0.037569, -0.152824, -0.124219, -0.152824, -0.037569, -0.359834, 0.079533, -0.224012, 0.401687, -0.560198, 0.141953, 0.141953, 0.124861, 0.124861, 0.124861, 0.140641, 0.140641, 0.140641, 0.155371, 0.155371, 0.338198, 0.113367, 0.113367, 0.093969, 0.093969, 0.075788, 0.075788, 0.093969, 0.093969, 0.113367, 0.113367, 0.069323, 0.069323, 0.163031, 0.163031]"
CC(C)(C)OC(=O)NC1(Cn2cc(C(=O)[O-])nn2)CC1,"[-0.436308, 0.459164, -0.436471, -0.426667, -0.398515, 0.761928, -0.667015, -0.514882, 0.278117, -0.145668, 0.191969, -0.106698, -0.004183, 0.699602, -0.811211, -0.812688, -0.326323, -0.19913, -0.283886, -0.274973, 0.124523, 0.124523, 0.124523, 0.124523, 0.124523, 0.124523, 0.124523, 0.124523, 0.124523, 0.365655, 0.126765, 0.126765, 0.191826, 0.13053, 0.13053, 0.13053, 0.13053]"
CNC(=O)C1Sc2nnc(C)n2NC1c1ccccc1,"[-0.152457, -0.342118, 0.555537, -0.685608, -0.169554, -0.019923, 0.184351, -0.411281, -0.422542, 0.323385, -0.417212, 0.036511, -0.323633, 0.073515, 0.035786, -0.148404, -0.091832, -0.108311, -0.091832, -0.148404, 0.104037, 0.104037, 0.104037, 0.34574, 0.184718, 0.15703, 0.15703, 0.15703, 0.313221, 0.136587, 0.117851, 0.108755, 0.107348, 0.108755, 0.117851]"
CC[NH+]1CCC(O)(C(C(=O)[O-])c2ccccc2)CC1,"[-0.360641, 0.016456, -0.025001, -0.023519, -0.24965, 0.349174, -0.630693, -0.262701, 0.709898, -0.754314, -0.818818, 0.102622, -0.152638, -0.09555, -0.113506, -0.09555, -0.152638, -0.24965, -0.023519, 0.124663, 0.124663, 0.124663, 0.103218, 0.103218, 0.331497, 0.110787, 0.110787, 0.113937, 0.113937, 0.375699, 0.10548, 0.109524, 0.106698, 0.105792, 0.106698, 0.109524, 0.113937, 0.113937, 0.110787, 0.110787]"
C=CCc1c(C)nc(Cc2ccccc2)n2cnnc12,"[-0.353599, -0.025163, -0.144695, -0.079931, 0.277332, -0.398578, -0.446286, 0.38981, -0.279149, 0.116419, -0.161362, -0.096592, -0.112987, -0.095945, -0.160394, -0.082373, 0.099649, -0.318977, -0.395343, 0.268643, 0.140574, 0.140574, 0.09258, 0.104201, 0.104201, 0.135474, 0.135474, 0.135474, 0.141966, 0.141966, 0.115377, 0.108226, 0.10872, 0.108226, 0.115377, 0.17111]"
CCOc1c(F)c(F)c(C(=O)[O-])c(OCC)c1F,"[-0.369869, 0.112757, -0.213055, 0.065193, 0.064089, -0.11656, 0.165815, -0.119484, -0.269051, 0.743697, -0.783163, -0.811203, 0.130476, -0.297929, 0.126862, -0.367503, 0.078696, -0.11458, 0.117985, 0.117985, 0.117985, 0.072887, 0.072887, 0.060566, 0.060566, 0.117985, 0.117985, 0.117985]"
Cc1cc2c(cc1C)N(C(C)C(=O)[O-])C(=O)C(C)(C)N2,"[-0.356149, 0.092292, -0.26876, 0.146711, 0.072102, -0.251512, 0.082187, -0.359457, -0.158139, 0.041845, -0.365418, 0.675311, -0.816941, -0.815185, 0.464605, -0.599075, 0.241281, -0.393399, -0.406153, -0.479999, 0.112409, 0.112676, 0.116514, 0.131852, 0.125775, 0.110718, 0.111966, 0.118083, 0.106704, 0.116786, 0.115692, 0.113427, 0.11469, 0.115535, 0.13124, 0.131932, 0.126514, 0.120028, 0.321312]"
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1O,"[-0.362169, 0.12471, -0.28196, 0.632779, -0.611655, -0.192957, -0.037282, -0.145024, -0.061708, 0.069596, -0.149109, -0.094533, -0.102612, -0.094533, -0.149109, 0.459583, -0.632129, 0.138749, -0.599251, 0.118731, 0.118731, 0.118731, 0.071845, 0.071845, 0.156503, 0.086373, 0.086373, 0.100427, 0.100427, 0.109774, 0.108386, 0.105682, 0.108386, 0.109774, 0.074924, 0.4417]"
COc1ccc(Br)c(C(=O)NC2CC2)c1F,"[-0.131834, -0.211495, 0.151721, -0.185981, -0.126149, 0.081104, -0.102022, -0.192061, 0.584366, -0.696292, -0.412094, 0.13186, -0.252165, -0.252165, 0.174737, -0.122611, 0.112125, 0.112125, 0.112125, 0.149768, 0.140335, 0.376546, 0.071905, 0.121538, 0.121538, 0.121538, 0.121538]"
CC(OC(=O)c1sccc1Br)c1ccccn1,"[-0.396289, 0.195368, -0.30518, 0.625939, -0.59029, -0.221705, 0.160458, -0.144728, -0.160908, 0.110819, -0.07238, 0.205461, -0.172553, -0.020695, -0.150739, 0.105913, -0.446608, 0.130954, 0.130954, 0.130954, 0.063115, 0.19588, 0.157462, 0.128048, 0.119126, 0.128912, 0.092714]"
O=c1cc(SCc2ccccc2Cl)[nH]c(=O)[nH]1,"[-0.673787, 0.636439, -0.410186, 0.287729, -0.101219, -0.179277, 0.048821, -0.127997, -0.100297, -0.073285, -0.159727, 0.10408, -0.130447, -0.405785, 0.734395, -0.699501, -0.486239, 0.181869, 0.127489, 0.127489, 0.124415, 0.112821, 0.119351, 0.135062, 0.391471, 0.416317]"
C=CCCS(=O)(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1,"[-0.360056, -0.023972, -0.096879, -0.335403, 1.269168, -0.664725, -0.664725, -0.595204, 0.17162, -0.3445, 0.552759, -0.703031, -0.129663, -0.204554, 0.023244, 0.037227, -0.117359, -0.157875, 0.151098, -0.154323, -0.157875, -0.117359, 0.140851, 0.140851, 0.102389, 0.09352, 0.09352, 0.169047, 0.169047, 0.384632, 0.075044, 0.147935, 0.147935, 0.115968, 0.115968, 0.115968, 0.091283, 0.121663, 0.137548, 0.137548, 0.121663]"
C[NH+](CCc1ccncc1)C(C)(C)C(=O)N1CCCC1C(=O)[O-],"[-0.242883, -0.024893, -0.031531, -0.2121, 0.168855, -0.202051, 0.113268, -0.445311, 0.113268, -0.202051, 0.209586, -0.425528, -0.425528, 0.443865, -0.622018, -0.15171, -0.013861, -0.132766, -0.149325, -0.004458, 0.672325, -0.765665, -0.847146, 0.148747, 0.148747, 0.148747, 0.31706, 0.113911, 0.113911, 0.118903, 0.118903, 0.138915, 0.091555, 0.091555, 0.138915, 0.147502, 0.147502, 0.147502, 0.147502, 0.147502, 0.147502, 0.077898, 0.077898, 0.087969, 0.087969, 0.093169, 0.093169, 0.084702]"
COc1cc(C2[NH2+]C3(CCCC3)C(=O)N2C)cc2c1OCCO2,"[-0.129032, -0.215468, 0.190112, -0.277155, 0.017444, 0.204055, -0.291796, 0.160006, -0.197819, -0.11157, -0.110041, -0.202875, 0.45484, -0.615022, -0.145714, -0.201655, -0.277789, 0.181339, 0.026327, -0.219218, 0.009642, 0.016616, -0.253639, 0.100852, 0.103127, 0.104713, 0.145123, 0.129435, 0.381482, 0.366881, 0.103942, 0.12349, 0.0742, 0.077721, 0.078572, 0.076764, 0.107742, 0.110549, 0.128849, 0.115788, 0.13055, 0.139052, 0.110069, 0.085933, 0.087288, 0.106288]"
Nc1cccc2c1CS(=O)(=O)N2C1CCCC1,"[-0.693024, 0.274553, -0.278419, -0.073112, -0.25216, 0.166366, -0.121319, -0.335687, 1.241096, -0.650706, -0.650706, -0.332161, 0.172557, -0.184713, -0.116404, -0.116404, -0.184713, 0.353213, 0.353213, 0.125357, 0.112729, 0.114138, 0.1996, 0.1996, 0.063218, 0.083322, 0.083322, 0.070149, 0.070149, 0.070149, 0.070149, 0.083322, 0.083322]"
O=C1c2c(OC)cccc2C(=O)C2=C1C[C@@H](C(=C(C)C)C)O2,"[-0.550677, 0.43956, -0.178231, 0.276325, -0.195223, -0.144555, -0.197831, -0.038413, -0.107445, -0.037382, 0.393539, -0.487587, 0.135442, -0.114969, -0.203589, 0.181206, -0.04996, 0.152264, -0.374046, -0.374046, -0.355267, -0.264855, 0.113928, 0.113928, 0.113928, 0.142646, 0.129093, 0.122056, 0.121866, 0.121866, 0.070803, 0.116687, 0.116687, 0.116687, 0.116687, 0.116687, 0.116687, 0.115167, 0.115167, 0.115167]"
O=C(Nc1nnc(C2CCCO2)s1)C1(n2cnnn2)CCCCC1,"[-0.524448, 0.515167, -0.385636, 0.326346, -0.360296, -0.283934, 0.112591, 0.172327, -0.177138, -0.155518, 0.0802, -0.357981, 0.04787, 0.095132, 0.089592, 0.108148, -0.333675, -0.123697, -0.140225, -0.209617, -0.114835, -0.129373, -0.114835, -0.209617, 0.37602, 0.082059, 0.096379, 0.096379, 0.091197, 0.091197, 0.057041, 0.057041, 0.19515, 0.115861, 0.115861, 0.079263, 0.079263, 0.075246, 0.075246, 0.079263, 0.079263, 0.115861, 0.115861]"
O=C(OCC)C1C2c3c(cccc3)C(c3c2cccc3)C1[NH+](C)C,"[-0.598195, 0.621382, -0.257907, 0.116516, -0.358189, -0.212063, -0.058218, 0.030376, 0.025799, -0.144046, -0.104029, -0.103831, -0.142821, -0.105658, 0.039145, 0.029077, -0.141142, -0.104416, -0.106565, -0.140034, 0.064058, 0.052539, -0.252129, -0.241859, 0.073248, 0.074186, 0.118042, 0.115546, 0.12098, 0.158901, 0.1016, 0.119622, 0.104375, 0.106427, 0.11644, 0.122701, 0.113928, 0.107166, 0.107717, 0.11636, 0.100062, 0.326527, 0.159558, 0.144743, 0.1517, 0.143954, 0.1472, 0.141224]"
COc1nc(NC2OCC(O)C(O)C2O)c(C(C)=O)c(=O)n1C,"[-0.126386, -0.206964, 0.543344, -0.564682, 0.466833, -0.390879, 0.264088, -0.349957, -0.008242, 0.155438, -0.628408, 0.127859, -0.621341, 0.113148, -0.612517, -0.418652, 0.570325, -0.463122, -0.597948, 0.531107, -0.613409, -0.161034, -0.209076, 0.118922, 0.118922, 0.118922, 0.311809, 0.064894, 0.081021, 0.081021, 0.057193, 0.444015, 0.059513, 0.428265, 0.077353, 0.434576, 0.14367, 0.14367, 0.14367, 0.124347, 0.124347, 0.124347]"
COc1[nH]c(OC)c(OC)c(=O)c1I,"[-0.12592, -0.269922, 0.404907, -0.370693, 0.28708, -0.24511, -0.138443, -0.031817, -0.18688, -0.133658, 0.380827, -0.665621, -0.270343, -0.034417, 0.113888, 0.113888, 0.113888, 0.392471, 0.115023, 0.115023, 0.115023, 0.106935, 0.106935, 0.106935]"
CCC(C#N)(CC)C(=O)Nc1ccc(CC#N)cc1,"[-0.325944, -0.122119, -0.022684, 0.34959, -0.522595, -0.122119, -0.325944, 0.536494, -0.595444, -0.399321, 0.247991, -0.188755, -0.137126, 0.091011, -0.230117, 0.39954, -0.573664, -0.137126, -0.188755, 0.111529, 0.111529, 0.111529, 0.101862, 0.101862, 0.101862, 0.101862, 0.111529, 0.111529, 0.111529, 0.341239, 0.134279, 0.122472, 0.167862, 0.167862, 0.122472, 0.134279]"
O=C1Nc2[n+](c(C)ccc2)Cc2c3c(oc21)cc(OC)cc3,"[-0.609744, 0.547285, -0.434521, 0.341454, -0.02281, 0.299362, -0.438298, -0.200822, 0.031679, -0.223205, -0.074508, -0.010086, -0.073075, 0.244509, -0.170376, 0.002059, -0.32638, 0.295297, -0.227471, -0.131937, -0.2426, -0.073839, 0.401094, 0.157453, 0.17212, 0.160304, 0.166447, 0.15473, 0.194044, 0.152591, 0.158252, 0.1757, 0.106977, 0.107867, 0.115808, 0.136284, 0.138353]"
N#C/C(C(N)=C(C#N)C#N)=C\c1c2c([nH]c1)cccc2,"[-0.530545, 0.326869, -0.131587, 0.348059, -0.535667, -0.235657, 0.347256, -0.550558, 0.347256, -0.550558, -0.036266, -0.080471, -0.030277, 0.158804, -0.241768, 0.031093, -0.189795, -0.107697, -0.119491, -0.13402, 0.39624, 0.39624, 0.153398, 0.377201, 0.129378, 0.132417, 0.108224, 0.10468, 0.11724]"
C[NH+](Cc1ccccc1)Cc1cc(CC2([NH3+])COC2)no1,"[-0.257542, 0.050519, -0.099619, 0.062525, -0.148446, -0.089849, -0.095849, -0.089849, -0.148446, -0.132662, 0.228486, -0.31735, 0.244536, -0.279606, 0.272728, -0.514088, -0.029595, -0.3555, -0.029595, -0.316484, -0.074579, 0.149467, 0.149467, 0.149467, 0.310265, 0.138044, 0.138044, 0.12563, 0.108604, 0.110802, 0.108604, 0.12563, 0.168282, 0.168282, 0.210124, 0.15103, 0.15103, 0.415531, 0.415531, 0.415531, 0.102726, 0.102726, 0.102726, 0.102726]"
CSc1sc(C(=O)[O-])c(CC(C)C)c1C#N,"[-0.356804, 0.002136, -0.049385, 0.129085, -0.187452, 0.707898, -0.826672, -0.766285, 0.093317, -0.196554, 0.137711, -0.363786, -0.363786, -0.082949, 0.341603, -0.529406, 0.152196, 0.152196, 0.152196, 0.093678, 0.093678, 0.046017, 0.103561, 0.103561, 0.103561, 0.103561, 0.103561, 0.103561]"
S(=O)(=O)(OC1C(OS(=O)(=O)N)CCCC1)N,"[1.410435, -0.654971, -0.642222, -0.411093, 0.157114, 0.158177, -0.410766, 1.407126, -0.640998, -0.654446, -0.80522, -0.183725, -0.11735, -0.124149, -0.181813, -0.812554, 0.057391, 0.056576, 0.424264, 0.420312, 0.099008, 0.097787, 0.077688, 0.072583, 0.080189, 0.072955, 0.09788, 0.098515, 0.432116, 0.419194]"
S=C(SN(C(=O)Nc1ccccc1)C)N(C)C,"[-0.614503, 0.189221, 0.040828, -0.184546, 0.644302, -0.687786, -0.43139, 0.257021, -0.204932, -0.084548, -0.130899, -0.08459, -0.211627, -0.224863, 0.12597, -0.236635, -0.25724, 0.341049, 0.12263, 0.110283, 0.106321, 0.110177, 0.138704, 0.120375, 0.128854, 0.137613, 0.118901, 0.139723, 0.129131, 0.133896, 0.138866, 0.119693]"
CCN(CC)c1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1,"[-0.355889, 0.020354, -0.155318, 0.020354, -0.355889, 0.496691, -0.544757, 0.293542, 0.088116, -0.373171, 0.007774, -0.228542, 0.001577, 0.060033, -0.125353, -0.065489, -0.076361, -0.0853, -0.072963, 0.4554, -0.639517, -0.43643, 0.620876, -0.726525, -0.434682, 0.114808, 0.114808, 0.114808, 0.083711, 0.083711, 0.083711, 0.083711, 0.114808, 0.114808, 0.114808, 0.086646, 0.126146, 0.126146, 0.126146, 0.123813, 0.131954, 0.122536, 0.122475, 0.118038, 0.14539, 0.358487]"
Cc1c(C(CCC[NH3+])C(C)C)c2ccccc2n1C,"[-0.384852, 0.145578, -0.139688, -0.005699, -0.154807, -0.164668, 0.048007, -0.465492, 0.101478, -0.363611, -0.363611, -0.047081, -0.141295, -0.154498, -0.12864, -0.20475, 0.092656, -0.031846, -0.214935, 0.127755, 0.127755, 0.127755, 0.058546, 0.074255, 0.074255, 0.085219, 0.085219, 0.090807, 0.090807, 0.403159, 0.403159, 0.403159, 0.038098, 0.101842, 0.101842, 0.101842, 0.101842, 0.101842, 0.101842, 0.101913, 0.102932, 0.104294, 0.119145, 0.116157, 0.116157, 0.116157]"
O=C(NC1(C(F)(F)F)CCCCC1)C1CCCN(C(=O)C2CC2)C1,"[-0.6107, 0.576255, -0.467067, 0.125378, 0.696824, -0.240678, -0.240678, -0.240678, -0.19456, -0.115716, -0.119458, -0.115716, -0.19456, -0.127954, -0.146178, -0.149629, -0.037365, -0.156361, 0.529125, -0.683213, -0.151678, -0.208726, -0.208726, -0.047589, 0.334906, 0.09543, 0.09543, 0.071848, 0.071848, 0.065165, 0.065165, 0.071848, 0.071848, 0.09543, 0.09543, 0.10687, 0.089066, 0.089066, 0.08822, 0.08822, 0.086504, 0.086504, 0.120575, 0.118819, 0.118819, 0.118819, 0.118819, 0.082501, 0.082501]"
CC(C(N)=O)N(C)S(=O)(=O)c1ccc(Br)cc1F,"[-0.378655, 0.043848, 0.61896, -0.713064, -0.682719, -0.285021, -0.221397, 1.164765, -0.629794, -0.629794, -0.245876, -0.027054, -0.150466, 0.168742, -0.097553, -0.26801, 0.341195, -0.1335, 0.127726, 0.127726, 0.127726, 0.105488, 0.397, 0.397, 0.115274, 0.115274, 0.115274, 0.149349, 0.152418, 0.195134]"
CCN(c1ncc(C(=O)[O-])s1)c1ccccc1C,"[-0.348287, 0.031996, -0.145855, 0.29238, -0.516478, 0.071202, -0.218349, 0.708451, -0.828406, -0.831156, -0.008424, 0.11192, -0.165758, -0.096641, -0.094086, -0.15429, 0.094835, -0.364852, 0.117397, 0.117397, 0.117397, 0.081373, 0.081373, 0.118315, 0.128885, 0.112063, 0.109241, 0.115188, 0.121057, 0.121057, 0.121057]"
Cc1csc(NC(=O)CSc2ccc(Cl)cc2)c1C(N)=O,"[-0.369771, 0.157507, -0.281875, 0.073596, 0.160378, -0.383489, 0.644117, -0.635793, -0.312439, -0.124652, 0.058367, -0.110754, -0.154257, 0.154247, -0.150312, -0.154257, -0.110754, -0.253415, 0.638682, -0.665447, -0.698844, 0.127352, 0.127352, 0.127352, 0.17578, 0.329849, 0.165388, 0.165388, 0.129434, 0.141152, 0.141152, 0.129434, 0.379767, 0.379767]"
Fc1c2n([C@H]3[C@H](O)[C@H](O)C[C@H]3F)cnc2c(N)nc1,"[-0.142974, 0.129756, 0.014053, -0.024536, -0.036707, 0.171052, -0.618732, 0.207166, -0.63526, -0.291553, 0.218003, -0.21335, 0.135008, -0.480543, 0.018912, 0.402058, -0.66112, -0.541598, -0.044359, 0.115133, 0.060055, 0.416319, 0.040974, 0.457366, 0.122032, 0.122032, 0.053255, 0.14785, 0.369194, 0.369194, 0.121319]"
CC1=CC=C2C3=C(CCN4C(=O)OC(C)(C)C24C)C(C)=NC13,"[-0.376374, 0.148134, -0.210025, -0.090066, -0.010346, -0.024978, -0.031981, -0.172374, 0.012293, -0.25708, 0.696434, -0.708489, -0.3795, 0.338471, -0.427044, -0.427044, 0.159631, -0.411581, 0.31822, -0.407787, -0.555111, 0.076708, 0.123265, 0.123265, 0.123265, 0.119294, 0.11374, 0.103709, 0.103709, 0.090646, 0.090646, 0.134719, 0.134719, 0.134719, 0.134719, 0.134719, 0.134719, 0.131439, 0.131439, 0.131439, 0.140565, 0.140565, 0.140565, 0.124023]"
Cc1ccc(C)c2c1OCCc1c(C(=O)[O-])nn(C)c1-2,"[-0.360159, 0.0579, -0.141834, -0.169678, 0.132075, -0.376671, -0.120016, 0.164033, -0.317911, 0.077343, -0.175059, -0.074275, -0.017959, 0.711255, -0.806311, -0.807043, -0.471532, 0.203164, -0.252441, 0.053444, 0.119985, 0.119985, 0.119985, 0.114755, 0.113508, 0.122098, 0.122098, 0.122098, 0.068506, 0.068506, 0.103706, 0.103706, 0.130913, 0.130913, 0.130913]"
COc1cc(C)c(C([NH3+])Cn2cccn2)cc1C(C)C,"[-0.135307, -0.177225, 0.223069, -0.303451, 0.14259, -0.374696, -0.079592, 0.155326, -0.462945, -0.139523, 0.185389, -0.0591, -0.240895, 0.009435, -0.438896, -0.194367, -0.032416, 0.115833, -0.368004, -0.366382, 0.103844, 0.103844, 0.103844, 0.121844, 0.121987, 0.121987, 0.121987, 0.091108, 0.396955, 0.396955, 0.396955, 0.129477, 0.129477, 0.137175, 0.148741, 0.12771, 0.123478, 0.050237, 0.102259, 0.102259, 0.102259, 0.102259, 0.102259, 0.102259]"
COc1cccc(OC)c1-c1nnc(C([NH3+])C(=O)[O-])o1,"[-0.128691, -0.211286, 0.281156, -0.278716, -0.005758, -0.278716, 0.281156, -0.211286, -0.128691, -0.263866, 0.403773, -0.36555, -0.352449, 0.346278, -0.033507, -0.42463, 0.672221, -0.757726, -0.741972, -0.215985, 0.109844, 0.109844, 0.109844, 0.135897, 0.122472, 0.135897, 0.109844, 0.109844, 0.109844, 0.170789, 0.39671, 0.39671, 0.39671]"
O=C(NCc1ccccc1)C(Sc1nnn[n-]1)c1ccccc1,"[-0.663345, 0.561536, -0.393841, -0.001969, 0.072266, -0.15076, -0.100303, -0.109658, -0.100303, -0.15076, -0.143089, -0.135211, 0.260011, -0.394035, -0.226322, -0.226322, -0.394035, 0.083122, -0.139172, -0.088167, -0.104613, -0.088167, -0.139172, 0.346938, 0.087914, 0.087914, 0.108074, 0.107567, 0.10704, 0.107567, 0.108074, 0.164063, 0.111163, 0.108896, 0.10704, 0.108896, 0.111163]"
CCN(CC)C(=O)C(O)C(O)C(O)C(O)CO,"[-0.360083, 0.021805, -0.125401, 0.021805, -0.360083, 0.443532, -0.621424, 0.057431, -0.517643, 0.126837, -0.587715, 0.127093, -0.622767, 0.170813, -0.64351, 0.070222, -0.655224, 0.114016, 0.114016, 0.114016, 0.078777, 0.078777, 0.078777, 0.078777, 0.114016, 0.114016, 0.114016, 0.100016, 0.432012, 0.054529, 0.388892, 0.055147, 0.385722, 0.048031, 0.413326, 0.062094, 0.062094, 0.453247]"
COc1ccc(C2Cc3ccccc3C(O)O2)cc1,"[-0.128593, -0.256704, 0.254201, -0.230136, -0.116031, -0.002853, 0.189144, -0.25517, 0.090379, -0.151475, -0.095248, -0.10375, -0.12685, -0.074458, 0.401116, -0.645029, -0.400734, -0.116031, -0.230136, 0.105328, 0.105328, 0.105328, 0.130229, 0.108477, 0.049582, 0.117883, 0.117883, 0.115969, 0.105314, 0.107907, 0.11228, 0.055752, 0.422396, 0.108477, 0.130229]"
OC1=C2C(=Nc3ccccc3NC2c2ccccc2)C[NH2+]1,"[-0.462126, 0.425674, -0.243131, 0.256248, -0.477683, 0.140214, -0.164733, -0.123733, -0.08831, -0.194573, 0.154137, -0.456201, 0.139819, 0.037852, -0.14276, -0.092645, -0.107643, -0.092645, -0.14276, -0.082357, -0.264946, 0.491978, 0.112125, 0.10872, 0.106715, 0.126258, 0.316752, 0.08337, 0.108158, 0.106667, 0.105107, 0.106667, 0.108158, 0.149617, 0.149617, 0.401196, 0.401196]"
Cn1c(=O)c2c(nc(Br)n2CC(O)CF)n(C)c1=O,"[-0.202763, -0.170063, 0.490566, -0.594454, -0.16109, 0.287784, -0.533485, 0.287837, -0.007752, 0.022222, -0.093415, 0.185245, -0.63362, 0.03406, -0.196596, -0.113011, -0.200057, 0.591377, -0.649412, 0.124664, 0.124664, 0.124664, 0.120061, 0.120061, 0.054376, 0.447556, 0.076612, 0.076612, 0.129119, 0.129119, 0.129119]"
s1c(N)nc(-c2oc(P([O-])([O-])=O)cc2)c1C1CCCCC1,"[-0.071472, 0.400151, -0.647201, -0.52276, 0.083671, 0.151001, -0.147907, -0.043489, 1.299634, -1.011405, -1.011405, -1.019561, -0.223539, -0.249337, -0.091179, 0.023405, -0.150655, -0.118952, -0.122282, -0.118952, -0.150655, 0.362487, 0.362487, 0.143033, 0.143257, 0.061049, 0.071805, 0.071805, 0.064783, 0.064783, 0.062113, 0.062113, 0.064783, 0.064783, 0.071805, 0.071805]"
CN(C1CCCCC1)S(=O)(=O)Oc1ccccc1C(N)=O,"[-0.218629, -0.293708, 0.130839, -0.18624, -0.115246, -0.130969, -0.115246, -0.18624, 1.253982, -0.546762, -0.546762, -0.372496, 0.273818, -0.211535, -0.050043, -0.11399, -0.081104, -0.164431, 0.650094, -0.655929, -0.719889, 0.123269, 0.123269, 0.123269, 0.064296, 0.086528, 0.086528, 0.072549, 0.072549, 0.070249, 0.070249, 0.072549, 0.072549, 0.086528, 0.086528, 0.14925, 0.119838, 0.118859, 0.119035, 0.341298, 0.341298]"
Brc1cccc(-c2[nH]cc3c2NCC3)c1,"[-0.155974, 0.122939, -0.169477, -0.06687, -0.153819, 0.082387, -0.007769, -0.273046, -0.11112, -0.099463, 0.040844, -0.461974, 0.044025, -0.148121, -0.201145, 0.12717, 0.112369, 0.118652, 0.346755, 0.126101, 0.301328, 0.05918, 0.05918, 0.085313, 0.085313, 0.137223]"
Cc1ccc(Cc2c(C)nc(C)n3c(C(C)[NH3+])nnc23)cc1,"[-0.373861, 0.151424, -0.15889, -0.154749, 0.091825, -0.180395, -0.072934, 0.278259, -0.407005, -0.495465, 0.460626, -0.460078, -0.137002, 0.219657, 0.164285, -0.405128, -0.462439, -0.309738, -0.374167, 0.271837, -0.156385, -0.162856, 0.117392, 0.117392, 0.117392, 0.111471, 0.107198, 0.108122, 0.108122, 0.139367, 0.139367, 0.139367, 0.165557, 0.165557, 0.165557, 0.117584, 0.139843, 0.139843, 0.139843, 0.405178, 0.405178, 0.405178, 0.107198, 0.111471]"
[NH3+]C(C(=O)[O-])c1cc(F)ccc1I,"[-0.428786, 0.00885, 0.661502, -0.781963, -0.783481, 0.057993, -0.267161, 0.313511, -0.164515, -0.214301, -0.081826, -0.020832, -0.064357, 0.362608, 0.405621, 0.380761, 0.151109, 0.168329, 0.16425, 0.132688]"
SC[C@@]1(C(=O)NCCC(=O)OC)Cc2c(cccc2)CC1,"[-0.286838, -0.150644, 0.03035, 0.526423, -0.679531, -0.40739, 0.06122, -0.32501, 0.67004, -0.644642, -0.237125, -0.135622, -0.203112, 0.059145, 0.051065, -0.158919, -0.111203, -0.11401, -0.152767, -0.155917, -0.167265, 0.186006, 0.118796, 0.118796, 0.348782, 0.074274, 0.074274, 0.143116, 0.143116, 0.11481, 0.11481, 0.11481, 0.094633, 0.094633, 0.109576, 0.102938, 0.102938, 0.110805, 0.090611, 0.090611, 0.091707, 0.091707]"
Cc1nnc2n1N=C1CC(C)(C)CC(=O)C1S2,"[-0.424644, 0.3531, -0.407862, -0.374707, 0.18987, 0.053178, -0.296691, 0.286785, -0.283518, 0.257907, -0.396444, -0.396444, -0.341128, 0.552199, -0.513855, -0.215434, 0.000839, 0.157443, 0.157443, 0.157443, 0.130917, 0.130917, 0.118802, 0.118802, 0.118802, 0.118802, 0.118802, 0.118802, 0.149637, 0.149637, 0.210605]"
COc1ccc(F)c(F)c1-c1nccn1C(C)Cc1cnccn1,"[-0.131377, -0.209746, 0.239719, -0.223391, -0.159996, 0.148193, -0.140626, 0.16623, -0.117404, -0.218777, 0.280138, -0.558907, -0.03686, -0.119537, -0.030831, 0.181535, -0.394326, -0.276758, 0.250794, 0.012394, -0.339476, 0.049686, 0.068853, -0.375277, 0.110836, 0.110836, 0.110836, 0.14416, 0.164788, 0.127949, 0.151862, 0.077965, 0.122786, 0.122786, 0.122786, 0.112198, 0.112198, 0.119121, 0.112188, 0.112451]"
FC(F)(F)C1(O)N(C(=O)COc2ccc(OC)cc2)N=C(C)C1,"[-0.232588, 0.652122, -0.225785, -0.233196, 0.273422, -0.590214, -0.127587, 0.526927, -0.564534, -0.079492, -0.268149, 0.233458, -0.206705, -0.196559, 0.235824, -0.262933, -0.127845, -0.217787, -0.188964, -0.338327, 0.352447, -0.414777, -0.317347, 0.442482, 0.123212, 0.125179, 0.135051, 0.131567, 0.100181, 0.112259, 0.101644, 0.131682, 0.137702, 0.15302, 0.141385, 0.14971, 0.16233, 0.171185]"
FC(F)(F)C(F)(F)c1cccc(Br)n1,"[-0.214186, 0.635305, -0.214186, -0.214186, 0.315155, -0.17744, -0.17744, 0.114278, -0.147447, 0.009997, -0.162529, 0.278311, -0.122313, -0.384215, 0.15616, 0.142506, 0.162227]"
O=C(NO)[C@](CO)(CCc1ccc(-c2ccccc2)cc1)C,"[-0.631482, 0.503846, -0.244394, -0.470137, 0.037699, 0.082352, -0.581998, -0.16814, -0.167907, 0.107628, -0.154839, -0.138439, 0.046595, 0.060703, -0.146313, -0.098013, -0.112352, -0.098013, -0.146313, -0.138439, -0.154839, -0.374013, 0.317153, 0.43557, 0.066775, 0.066775, 0.440475, 0.079298, 0.079298, 0.083918, 0.083918, 0.114062, 0.106125, 0.107886, 0.10712, 0.106167, 0.10712, 0.107886, 0.106125, 0.114062, 0.119024, 0.119024, 0.119024]"
CC(C)[C@H]1O[C@@H]2OC(=N)[C@@](C#N)(C2(C)C)C1(C#N)C#N,"[-0.35838, 0.067777, -0.35838, 0.111607, -0.285893, 0.28291, -0.306559, 0.463143, -0.704414, -0.079934, 0.297764, -0.414876, 0.124867, -0.391031, -0.391031, -0.001149, 0.277899, -0.384528, 0.277899, -0.384528, 0.112619, 0.112619, 0.112619, 0.067687, 0.112619, 0.112619, 0.112619, 0.092308, 0.11831, 0.399637, 0.133864, 0.133864, 0.133864, 0.133864, 0.133864, 0.133864]"
N#CC(C#N)=Cc1[nH]ccc1C[NH+]1CCN(c2ccccc2)CC1,"[-0.477678, 0.311389, -0.05458, 0.32214, -0.509733, -0.084318, 0.089154, -0.238653, 0.07643, -0.268733, 0.008073, -0.078564, -0.002411, -0.068628, -0.056327, -0.222573, 0.17767, -0.20965, -0.081539, -0.137517, -0.081534, -0.204365, -0.056026, -0.064773, 0.176571, 0.340684, 0.149032, 0.175724, 0.143398, 0.142031, 0.320172, 0.118382, 0.131524, 0.11488, 0.082348, 0.118165, 0.107727, 0.104977, 0.10755, 0.124564, 0.082718, 0.112499, 0.132849, 0.126955]"
s1c(C(O)(C(=O)N[C@@H]2[C@@H]3CC[N@H+](C2)CC3)c2sccc2)ccc1,"[0.080006, -0.086614, 0.211779, -0.565345, 0.499918, -0.636947, -0.409247, 0.128589, -0.029757, -0.177459, -0.034951, 0.034824, -0.095549, -0.032455, -0.17758, -0.049994, 0.053915, -0.193629, -0.11959, -0.151124, -0.151816, -0.113072, -0.188046, 0.434753, 0.313934, 0.077957, 0.087104, 0.098243, 0.103455, 0.111856, 0.107137, 0.346315, 0.12135, 0.125203, 0.107359, 0.108802, 0.096702, 0.096859, 0.163349, 0.130806, 0.128662, 0.14407, 0.134844, 0.165382]"
[O-][N+](=O)c1c2c(nc3n(c2=O)cccc3)cc([N+]([O-])=O)c1,"[-0.373456, 0.591485, -0.37227, 0.091139, -0.172356, 0.285697, -0.526251, 0.370592, -0.08341, 0.503774, -0.540344, 0.038844, -0.137309, -0.003003, -0.197018, -0.15568, 0.106244, 0.590006, -0.393777, -0.385881, -0.194647, 0.144395, 0.151429, 0.144676, 0.156057, 0.167725, 0.193339]"
CCn1nnc2c1C(C(=O)OC)CN(C(=O)OC(C)(C)C)C2,"[-0.348645, -0.004301, 0.142668, -0.232157, -0.354015, 0.106135, 0.041281, -0.188043, 0.612203, -0.566159, -0.234573, -0.132423, -0.024054, -0.236059, 0.703966, -0.658403, -0.344307, 0.451785, -0.432023, -0.432023, -0.432023, -0.054411, 0.120828, 0.120828, 0.120828, 0.098576, 0.098576, 0.158278, 0.11642, 0.11642, 0.11642, 0.096158, 0.096158, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.126312, 0.109641, 0.109641]"
s1c2nc(N3CC[NH2+]CC3)c(F)c(=O)n2nc1CC,"[0.063173, 0.264758, -0.427421, 0.253965, -0.170104, -0.060777, -0.034787, -0.200859, -0.037808, -0.072515, -0.036107, -0.098189, 0.424324, -0.626918, 0.020028, -0.293323, 0.221508, -0.140004, -0.313869, 0.106938, 0.109828, 0.121843, 0.104451, 0.388438, 0.376804, 0.118484, 0.123717, 0.117435, 0.107498, 0.123476, 0.12344, 0.121237, 0.108406, 0.11293]"
Cc1nn(C(=O)c2nn(C)cc2Br)c(C)c1Cl,"[-0.38915, 0.249214, -0.383451, 0.001264, 0.521131, -0.514992, -0.011529, -0.377351, 0.267641, -0.267684, -0.122569, -0.02908, -0.055296, 0.177055, -0.382662, -0.088164, -0.055625, 0.142084, 0.142084, 0.142084, 0.141397, 0.141397, 0.141397, 0.187295, 0.14117, 0.14117, 0.14117]"
O=c1oc2cccnc2n1CCn1nnnc1C=Cc1ccccc1,"[-0.60723, 0.67252, -0.25431, 0.137912, -0.122549, -0.146427, 0.086258, -0.41257, 0.237561, -0.181992, -0.025917, -0.081513, 0.110223, -0.164079, -0.139878, -0.375001, 0.282697, -0.213845, -0.050026, 0.079734, -0.13267, -0.096898, -0.089739, -0.100502, -0.130649, 0.165585, 0.134682, 0.100629, 0.111648, 0.111648, 0.130302, 0.130302, 0.152959, 0.114739, 0.116437, 0.112135, 0.109251, 0.112135, 0.116437]"
CC(C)(C)c1ncc(C([NH3+])c2ccc(F)cc2)cn1,"[-0.375202, 0.185365, -0.375202, -0.375202, 0.374396, -0.418756, 0.102225, -0.06084, 0.124201, -0.457669, -0.000561, -0.104555, -0.228011, 0.304043, -0.166323, -0.228011, -0.104555, 0.102225, -0.418756, 0.109971, 0.109971, 0.109971, 0.109971, 0.109971, 0.109971, 0.109971, 0.109971, 0.109971, 0.124189, 0.126701, 0.396535, 0.396535, 0.396535, 0.130226, 0.153154, 0.153154, 0.130226, 0.124189]"
CCOC(=O)C(CC)n1nc(C#N)cc1-c1cccs1,"[-0.361613, 0.114918, -0.270448, 0.584461, -0.559247, -0.033207, -0.116359, -0.320922, 0.146846, -0.359902, 0.133506, 0.315326, -0.483165, -0.272593, 0.116941, -0.046553, -0.137852, -0.11123, -0.180351, 0.072624, 0.119477, 0.119477, 0.119477, 0.076841, 0.076841, 0.132496, 0.089316, 0.089316, 0.108054, 0.108054, 0.108054, 0.189662, 0.133863, 0.130953, 0.166934]"
[NH3+]Cc1noc(C(=O)NC2CCc3ccccc32)n1,"[-0.425375, -0.043815, 0.338709, -0.289788, -0.057164, 0.302937, 0.499703, -0.617677, -0.388764, 0.161069, -0.17934, -0.159027, 0.072915, -0.160295, -0.102004, -0.112215, -0.137379, -0.01512, -0.479217, 0.413037, 0.394701, 0.406981, 0.163779, 0.168613, 0.366846, 0.072067, 0.089915, 0.094495, 0.088271, 0.089519, 0.115724, 0.10744, 0.106614, 0.113847]"
C#CCC(O)c1ccc(OCc2ccccc2)c(OC)c1,"[-0.429756, 0.028097, -0.187354, 0.242014, -0.628276, 0.02121, -0.148617, -0.221605, 0.145543, -0.217393, 0.024378, 0.068913, -0.155537, -0.093252, -0.107929, -0.096278, -0.142414, 0.157845, -0.242311, -0.121464, -0.249495, 0.27951, 0.127794, 0.127794, 0.039812, 0.419499, 0.11358, 0.130968, 0.081606, 0.081606, 0.113712, 0.105694, 0.104613, 0.105694, 0.113712, 0.094611, 0.094611, 0.094611, 0.124257]"
Cc1cccc(OCNC(=O)N(CC(=O)[O-])C(C)C)c1,"[-0.37474, 0.184589, -0.216735, -0.06565, -0.268955, 0.276133, -0.292881, 0.216842, -0.485982, 0.645383, -0.731415, -0.245213, -0.175236, 0.717779, -0.783626, -0.84879, 0.232913, -0.401108, -0.401108, -0.299854, 0.119142, 0.119142, 0.119142, 0.11091, 0.107476, 0.128244, 0.078509, 0.078509, 0.315904, 0.111736, 0.111736, 0.062453, 0.120001, 0.120001, 0.120001, 0.120001, 0.120001, 0.120001, 0.13475]"
[NH3+]CC1CCCCN1S(=O)(=O)c1nc2ccccc2o1,"[-0.435236, -0.011138, 0.110492, -0.174597, -0.125992, -0.146652, -0.015563, -0.318266, 1.059102, -0.534752, -0.534752, 0.189799, -0.409919, 0.138589, -0.139275, -0.102917, -0.066112, -0.192849, 0.193079, -0.17429, 0.386566, 0.386566, 0.386566, 0.104291, 0.104291, 0.088965, 0.09411, 0.09411, 0.078654, 0.078654, 0.089144, 0.089144, 0.085203, 0.085203, 0.139536, 0.121478, 0.118959, 0.15981]"
Cc1nn(Cc2ccccc2Br)c(C)c1S(N)(=O)=O,"[-0.395303, 0.289197, -0.419609, 0.1282, -0.08471, 0.030039, -0.134358, -0.092061, -0.075999, -0.140208, 0.061142, -0.110963, 0.231009, -0.412068, -0.394424, 1.332793, -0.811564, -0.693833, -0.693833, 0.138851, 0.138851, 0.138851, 0.118944, 0.118944, 0.123636, 0.116391, 0.120747, 0.131154, 0.145557, 0.145557, 0.145557, 0.401755, 0.401755]"
O=S(=O)(Nc1ccccn1)c1c(F)cccc1F,"[-0.613359, 1.250659, -0.613359, -0.583429, 0.411889, -0.221278, -0.020763, -0.167835, 0.11456, -0.473318, -0.362217, 0.345852, -0.136577, -0.254076, 0.02027, -0.254076, 0.345852, -0.136577, 0.381904, 0.137404, 0.124545, 0.126748, 0.09237, 0.173157, 0.138493, 0.173157]"
CC(CC(=O)C(C#N)c1nnc2n1CCCCC2)C(C)(C)C,"[-0.366002, 0.047341, -0.319022, 0.538485, -0.492304, -0.226449, 0.358396, -0.490063, 0.246864, -0.344077, -0.415517, 0.30487, -0.071386, -0.027781, -0.145876, -0.133154, -0.117664, -0.206018, 0.230235, -0.388524, -0.383063, -0.384342, 0.112184, 0.109205, 0.110926, 0.047817, 0.131069, 0.133708, 0.212129, 0.10414, 0.115907, 0.08529, 0.094674, 0.076662, 0.075078, 0.087584, 0.077466, 0.117857, 0.121471, 0.110214, 0.108149, 0.107862, 0.107621, 0.106912, 0.105754, 0.108925, 0.110943, 0.105505]"
O=C1N(C)c2c(cccc2)[C@]12[C@H]1[NH2+][C@H]([C@H](CO)[C@H](C[C@H](O)C)C1)C2,"[-0.578942, 0.479444, -0.106057, -0.205347, 0.130886, -0.049273, -0.123013, -0.122306, -0.085371, -0.193455, -0.036058, 0.141511, -0.239361, 0.134258, -0.11426, 0.100578, -0.626459, 0.014183, -0.267943, 0.320496, -0.668772, -0.420622, -0.229276, -0.221067, 0.123568, 0.121151, 0.124358, 0.133159, 0.108265, 0.112545, 0.129624, 0.108498, 0.364103, 0.350497, 0.11596, 0.071202, 0.069863, 0.059555, 0.428149, 0.070748, 0.099269, 0.089428, 0.034703, 0.434357, 0.124379, 0.123547, 0.118137, 0.10369, 0.102286, 0.120548, 0.124636]"
CCc1cccnc1NS(=O)(=O)c1cccc2nonc12,"[-0.323598, -0.102604, -0.016279, -0.085316, -0.171042, 0.09258, -0.418478, 0.34409, -0.564649, 1.229349, -0.620691, -0.624768, -0.169419, -0.016661, -0.057441, -0.096279, 0.15187, -0.235211, 0.110574, -0.23224, 0.133985, 0.104797, 0.109022, 0.104241, 0.095739, 0.086568, 0.11856, 0.120604, 0.093409, 0.370995, 0.161933, 0.147296, 0.159062]"
O=S(=O)(CC1CCCN1S(=O)(=O)C1CC1)c1ccccc1,"[-0.665236, 1.142134, -0.665236, -0.389093, 0.155172, -0.184705, -0.133001, -0.010961, -0.324618, 1.180879, -0.649865, -0.649865, -0.2162, -0.187558, -0.187558, -0.128145, -0.079196, -0.084144, -0.057074, -0.084144, -0.079196, 0.17891, 0.17891, 0.06768, 0.08832, 0.08832, 0.087547, 0.087547, 0.085709, 0.085709, 0.18484, 0.13151, 0.13151, 0.13151, 0.13151, 0.131189, 0.126795, 0.122111, 0.126795, 0.131189]"
O([C@@H]1C=CCC[C@H]1N(O)c1nc(C)ccc1)C(C)C,"[-0.38508, 0.170302, -0.222748, -0.088198, -0.108363, -0.1678, 0.040679, -0.06213, -0.467242, 0.297778, -0.50134, 0.339581, -0.406902, -0.243549, -0.014961, -0.249662, 0.297471, -0.411059, -0.403949, 0.051844, 0.112668, 0.09897, 0.077917, 0.083717, 0.089639, 0.080841, 0.067802, 0.413466, 0.131496, 0.123765, 0.130622, 0.127391, 0.119287, 0.138693, 0.032687, 0.121256, 0.111061, 0.123071, 0.113141, 0.119918, 0.117923]"
CC(C)CNC(=O)CCc1cccc2c1oc1c(CC[NH3+])cccc21,"[-0.363754, 0.095432, -0.363754, 0.003729, -0.414781, 0.591483, -0.717652, -0.261528, -0.133949, 0.01883, -0.140362, -0.116268, -0.123288, -0.036086, 0.143746, -0.200694, 0.142315, 0.017217, -0.185756, 0.056573, -0.447171, -0.151414, -0.115053, -0.123288, -0.039397, 0.104312, 0.104312, 0.104312, 0.055818, 0.104312, 0.104312, 0.104312, 0.06955, 0.06955, 0.347864, 0.117083, 0.117083, 0.097214, 0.097214, 0.105543, 0.110075, 0.120186, 0.104995, 0.104995, 0.088371, 0.088371, 0.399086, 0.399086, 0.399086, 0.11757, 0.110075, 0.120186]"
[NH3+]C(CCO)c1cc2cccc(Br)c2o1,"[-0.459276, 0.134018, -0.22227, 0.139563, -0.641089, 0.17138, -0.278419, 0.033067, -0.129892, -0.100466, -0.139497, 0.009638, -0.098469, 0.152108, -0.203348, 0.397554, 0.397554, 0.397554, 0.123799, 0.106766, 0.106766, 0.051219, 0.051219, 0.44102, 0.180437, 0.127928, 0.119292, 0.131846]"
c1ccc(-c2nc(-c3nc(-c4ccncc4)no3)c(C3CC3)o2)cc1,"[-0.08207, -0.09317, -0.105345, -0.019998, 0.371187, -0.47597, -0.020191, 0.392785, -0.509967, 0.318098, 0.065002, -0.149092, 0.114231, -0.413076, 0.114231, -0.149092, -0.292908, -0.068515, 0.233156, -0.095556, -0.209364, -0.209364, -0.185968, -0.105345, -0.09317, 0.114164, 0.117522, 0.117652, 0.132346, 0.100454, 0.100454, 0.132346, 0.125682, 0.12342, 0.12342, 0.12342, 0.12342, 0.117652, 0.117522]"
CC(C)(C)c1ncc2c(Br)ccn2n1,"[-0.377744, 0.193523, -0.377744, -0.377744, 0.327416, -0.43573, 0.11919, -0.00837, -0.007648, -0.086248, -0.202176, -0.086727, 0.215021, -0.348301, 0.111477, 0.111477, 0.111477, 0.111477, 0.111477, 0.111477, 0.111477, 0.111477, 0.111477, 0.125287, 0.163818, 0.160879]"
CC1(C)C[N+]2=C(O1)c1cccc3cccc(c13)C2=O,"[-0.442669, 0.40336, -0.442669, -0.127028, -0.14099, 0.428446, -0.229606, -0.103201, -0.012278, -0.094691, -0.062471, 0.056704, -0.062471, -0.094607, -0.020437, -0.11733, 0.049369, 0.524368, -0.531487, 0.146769, 0.146769, 0.146769, 0.146769, 0.146769, 0.146769, 0.147511, 0.147511, 0.144695, 0.139501, 0.143944, 0.143944, 0.136203, 0.135764]"
Cc1ccoc1C(=O)Nc1nc(C2=c3ccccc3=NC2)cs1,"[-0.360759, 0.140577, -0.276937, 0.075403, -0.136075, -0.037956, 0.517578, -0.582365, -0.40025, 0.346578, -0.488551, 0.183605, 0.034713, -0.032331, -0.111913, -0.101948, -0.04898, -0.187386, 0.25516, -0.56173, -0.047863, -0.261088, 0.074432, 0.130682, 0.130682, 0.130682, 0.17304, 0.144009, 0.375417, 0.117202, 0.115045, 0.118316, 0.125135, 0.130495, 0.130495, 0.186886]"
CCC(=O)OCC(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.30411, -0.245368, 0.667383, -0.59374, -0.29743, -0.08666, 0.511451, -0.483575, -0.248369, 0.205451, -0.101426, 0.068922, -0.091377, 0.133587, -0.083907, 0.068922, -0.091377, 0.205451, -0.101426, 0.106579, 0.106579, 0.106579, 0.135638, 0.135638, 0.138291, 0.138291]"
Fc1ccc(-c2n3c4c(cccc4c2/C=N/NN)C(=O)NCC3)cc1,"[-0.168672, 0.30451, -0.225977, -0.090076, 0.010637, 0.085582, -0.049323, 0.091162, -0.130059, -0.101545, -0.12198, -0.101304, -0.01194, -0.135247, 0.053471, -0.264034, -0.167805, -0.654236, 0.561679, -0.735537, -0.404146, 0.001375, -0.053948, -0.090076, -0.225977, 0.151542, 0.124409, 0.111081, 0.113919, 0.09479, 0.089337, 0.290244, 0.30658, 0.30658, 0.367729, 0.097988, 0.097988, 0.097664, 0.097664, 0.124409, 0.151542]"
COC(=O)N1CCC2(CC1)N=C(CCC(C)C)NC2=O,"[-0.11879, -0.281167, 0.685605, -0.703354, -0.232823, -0.000738, -0.200052, 0.161626, -0.200052, -0.000738, -0.619454, 0.446811, -0.23207, -0.145332, 0.128817, -0.366468, -0.366468, -0.453194, 0.5474, -0.609091, 0.109967, 0.109967, 0.109967, 0.08072, 0.08072, 0.112847, 0.112847, 0.112847, 0.112847, 0.08072, 0.08072, 0.115716, 0.115716, 0.080184, 0.080184, 0.043672, 0.102973, 0.102973, 0.102973, 0.102973, 0.102973, 0.102973, 0.402053]"
CN(C)c1ncc(N2CC[NH2+]CC2)c2c(F)cccc12,"[-0.224777, -0.223887, -0.224777, 0.303658, -0.468783, 0.003653, 0.112004, -0.208741, -0.068034, -0.02568, -0.189207, -0.02568, -0.068034, -0.086944, 0.269536, -0.15503, -0.222245, -0.056747, -0.141494, -0.004847, 0.104607, 0.104607, 0.104607, 0.104607, 0.104607, 0.104607, 0.10878, 0.092745, 0.092745, 0.112788, 0.112788, 0.372518, 0.372518, 0.112788, 0.112788, 0.092745, 0.092745, 0.158068, 0.126563, 0.117841]"
CCOc1cccc(OCC(C)([NH2+]C)C(=O)[O-])c1,"[-0.373952, 0.120026, -0.301386, 0.296504, -0.282955, -0.03669, -0.285948, 0.283608, -0.235945, -0.009701, 0.135636, -0.405041, -0.206954, -0.189012, 0.651595, -0.777702, -0.774441, -0.358977, 0.11735, 0.11735, 0.11735, 0.068969, 0.068969, 0.128875, 0.112536, 0.128875, 0.099161, 0.099161, 0.137015, 0.137015, 0.137015, 0.369791, 0.369791, 0.129599, 0.129599, 0.129599, 0.15331]"
CC(C)(C)c1cn(C(C(=O)[O-])c2ccccc2)cn1,"[-0.375798, 0.222455, -0.375798, -0.375798, 0.128714, -0.198116, 0.031792, -0.051774, 0.680469, -0.760312, -0.82219, 0.059584, -0.147609, -0.088841, -0.106469, -0.088841, -0.147609, 0.094162, -0.570944, 0.107239, 0.107239, 0.107239, 0.107239, 0.107239, 0.107239, 0.107239, 0.107239, 0.107239, 0.149635, 0.108733, 0.111308, 0.109264, 0.107599, 0.109264, 0.111308, 0.120658]"
CC1CCC(CCC(=O)N(c2ccc(F)cn2)C2CCOCC2)O1,"[-0.412693, 0.271409, -0.186476, -0.18369, 0.215957, -0.182919, -0.26617, 0.578663, -0.653954, -0.286657, 0.3169, -0.169707, -0.155852, 0.258067, -0.152515, -0.023358, -0.39407, 0.140182, -0.231319, 0.074836, -0.361085, 0.074836, -0.231319, -0.417879, 0.115244, 0.115244, 0.115244, 0.029199, 0.087251, 0.087251, 0.088817, 0.088817, 0.028812, 0.086109, 0.086109, 0.129413, 0.129413, 0.159453, 0.171653, 0.134912, 0.065951, 0.098275, 0.098275, 0.066706, 0.066706, 0.066706, 0.066706, 0.098275, 0.098275]"
CCOC1CCCN(c2ncc(I)cn2)C1,"[-0.367857, 0.123309, -0.368591, 0.176411, -0.204998, -0.136408, -0.017355, -0.162641, 0.488949, -0.464918, 0.136149, -0.086088, -0.086997, 0.136149, -0.464918, -0.084327, 0.113895, 0.113895, 0.113895, 0.05052, 0.05052, 0.047818, 0.090595, 0.090595, 0.087967, 0.087967, 0.071045, 0.071045, 0.116889, 0.116889, 0.080298, 0.080298]"
ClCC[NH+](CC1=CS(=O)(=O)c2c(cccc2)C1=O)CCCl,"[-0.176625, -0.069, -0.072255, 0.005409, -0.096175, 0.060482, -0.30773, 1.146941, -0.637719, -0.610588, -0.127244, -0.037555, -0.074641, -0.060158, -0.052573, -0.071842, 0.410486, -0.435199, -0.063101, -0.076128, -0.176877, 0.139819, 0.139113, 0.106595, 0.146467, 0.328003, 0.149651, 0.185449, 0.219767, 0.136263, 0.132481, 0.136596, 0.144919, 0.13758, 0.141189, 0.140659, 0.13754]"
NS(=O)(=O)c1ccccc1Sc1ccccc1C(=O)[O-],"[-0.791455, 1.269425, -0.676007, -0.676007, -0.150329, -0.07806, -0.08426, -0.054881, -0.117635, 0.078577, -0.123454, 0.045462, -0.118567, -0.095367, -0.082672, -0.116604, -0.075418, 0.684927, -0.777873, -0.823969, 0.40668, 0.40668, 0.115935, 0.125001, 0.124359, 0.122513, 0.112363, 0.114253, 0.113902, 0.122479]"
Cn1c(=O)c2cc(S(C)(=O)=O)nnc2n(C)c1=O,"[-0.209027, -0.16435, 0.527146, -0.555937, -0.123794, -0.02039, -0.017018, 1.209634, -0.565263, -0.670747, -0.670747, -0.11745, -0.232723, 0.30102, -0.113583, -0.217666, 0.599414, -0.590357, 0.132436, 0.132436, 0.132436, 0.172306, 0.221508, 0.221508, 0.221508, 0.132567, 0.132567, 0.132567]"
COc1cc(C)c2c(c1OC)C(=O)OC2C(=O)[O-],"[-0.127113, -0.254735, 0.152263, -0.211865, 0.140859, -0.370017, -0.014305, -0.211541, 0.167596, -0.240043, -0.129959, 0.621931, -0.604139, -0.317953, 0.044382, 0.686355, -0.78471, -0.803751, 0.100207, 0.100207, 0.100207, 0.14669, 0.127919, 0.127919, 0.127919, 0.105326, 0.105326, 0.105326, 0.109702]"
O=S(=O)(NCC(F)F)c1ccc(OCC(F)(F)F)nc1,"[-0.649248, 1.220885, -0.649248, -0.532824, -0.096758, 0.438738, -0.235046, -0.235046, -0.203692, 0.003056, -0.237548, 0.452391, -0.221429, -0.171183, 0.775406, -0.253435, -0.253435, -0.253435, -0.429763, 0.136754, 0.359463, 0.107595, 0.107595, 0.060101, 0.146587, 0.177926, 0.155948, 0.155948, 0.123697]"
Nc1nc(Cl)cc(=O)n1Cc1ccc(Cl)cc1,"[-0.666181, 0.592272, -0.617352, 0.379837, -0.111987, -0.453743, 0.558208, -0.650793, -0.199944, -0.069838, 0.069646, -0.11954, -0.16031, 0.153558, -0.153121, -0.16031, -0.11954, 0.401484, 0.401484, 0.177966, 0.11999, 0.11999, 0.118364, 0.135747, 0.135747, 0.118364]"
Fc1ccc(C(Cn2ccnc2)[NH2+]C2CCCc3ccccc32)cc1,"[-0.16881, 0.303923, -0.223094, -0.098307, -0.003512, 0.091187, -0.116879, 0.033535, -0.129616, -0.042897, -0.547834, 0.105022, -0.263187, 0.114652, -0.186852, -0.100679, -0.174695, 0.073752, -0.156865, -0.102142, -0.101855, -0.163294, -0.010172, -0.102808, -0.227919, 0.14977, 0.132788, 0.121683, 0.139712, 0.139712, 0.163837, 0.124494, 0.151483, 0.352457, 0.352457, 0.108182, 0.092393, 0.092393, 0.075776, 0.075776, 0.092637, 0.092637, 0.112686, 0.108092, 0.107017, 0.1308, 0.132788, 0.14977]"
CC(=O)N1CC2Oc3c(csc3Br)C2C1,"[-0.482339, 0.608878, -0.716372, -0.171158, -0.08345, 0.161815, -0.276801, 0.151021, -0.012364, -0.208547, 0.052775, -0.124917, -0.029744, -0.066542, -0.049799, 0.157722, 0.157722, 0.157722, 0.102837, 0.102837, 0.077816, 0.186973, 0.108515, 0.0977, 0.0977]"
Cc1ccc(F)c(C(CC(=O)[O-])C(F)(F)F)c1Cl,"[-0.371176, 0.088876, -0.110403, -0.228341, 0.254645, -0.145657, -0.09658, -0.160229, -0.302749, 0.739131, -0.836471, -0.815298, 0.759108, -0.253059, -0.253059, -0.253059, 0.058899, -0.073221, 0.121542, 0.121542, 0.121542, 0.126985, 0.148101, 0.115018, 0.121956, 0.121956]"
CC#CCC(CC#CC)c1nc2ccccc2c(=O)n1N,"[-0.278517, -0.088779, -0.169871, -0.089468, -0.041869, -0.089468, -0.169871, -0.088779, -0.278517, 0.327368, -0.498919, 0.239363, -0.168432, -0.052763, -0.103485, -0.07851, -0.138054, 0.481784, -0.638218, 0.011147, -0.560939, 0.134887, 0.134887, 0.134887, 0.111129, 0.111129, 0.075262, 0.111129, 0.111129, 0.134887, 0.134887, 0.134887, 0.126934, 0.115373, 0.11909, 0.114787, 0.334757, 0.334757]"
Cc1cc(S(=O)(=O)N2CC[NH2+]CC2)c(C)n1C(C)C,"[-0.390853, 0.20117, -0.277925, -0.299599, 1.200376, -0.68042, -0.669619, -0.319431, -0.048897, -0.022965, -0.185239, -0.029554, -0.040711, 0.229585, -0.406102, -0.082405, 0.217185, -0.391401, -0.395746, 0.132425, 0.132425, 0.132425, 0.150818, 0.100284, 0.100284, 0.120392, 0.120392, 0.37123, 0.37123, 0.120392, 0.120392, 0.100284, 0.100284, 0.140366, 0.140366, 0.140366, 0.064534, 0.122276, 0.122276, 0.122276, 0.122276, 0.122276, 0.122276]"
Nc1cccc(Br)c1Br,"[-0.681549, 0.280838, -0.223798, -0.057919, -0.193409, 0.082513, -0.127391, -0.076572, -0.092595, 0.353674, 0.353674, 0.13637, 0.117164, 0.129001]"
COc1cccc(N(C)C(C[NH3+])CC(C)(C)C)c1,"[-0.123604, -0.256868, 0.279282, -0.287945, -0.051488, -0.240393, 0.208537, -0.16857, -0.226765, 0.089089, -0.022017, -0.419563, -0.25714, 0.267623, -0.389556, -0.389556, -0.389556, -0.343962, 0.104266, 0.104266, 0.104266, 0.123117, 0.10675, 0.115789, 0.10507, 0.10507, 0.10507, 0.079544, 0.106963, 0.106963, 0.386109, 0.386109, 0.386109, 0.090177, 0.090177, 0.109059, 0.109059, 0.109059, 0.109059, 0.109059, 0.109059, 0.109059, 0.109059, 0.109059, 0.135104]"
COc1cc(N)cnc1NC12CC3CC(CC(C3)C1)C2,"[-0.130841, -0.203712, 0.140648, -0.307579, 0.247918, -0.737066, -0.109528, -0.395128, 0.259946, -0.500486, 0.287755, -0.233555, 0.050157, -0.193258, 0.050157, -0.193258, 0.050157, -0.193258, -0.233555, -0.233555, 0.107448, 0.107448, 0.107448, 0.146081, 0.350924, 0.350924, 0.095345, 0.279617, 0.078811, 0.078811, 0.045898, 0.070374, 0.070374, 0.045898, 0.070374, 0.070374, 0.045898, 0.070374, 0.070374, 0.078811, 0.078811, 0.078811, 0.078811]"
O=S(=O)(Cc1ccon1)N1CCOCC1C1CC1,"[-0.627247, 1.191568, -0.627247, -0.384566, 0.259393, -0.29249, 0.075638, -0.035761, -0.331645, -0.337837, -0.049223, 0.051497, -0.340139, 0.018996, 0.08911, -0.05801, -0.240397, -0.240397, 0.206067, 0.206067, 0.187045, 0.164099, 0.091938, 0.091938, 0.077874, 0.077874, 0.077897, 0.077897, 0.079118, 0.087686, 0.113314, 0.113314, 0.113314, 0.113314]"
N#Cc1cnc2ccc(F)cc2c1Nc1cccc(F)c1,"[-0.514198, 0.335475, -0.132479, 0.115699, -0.452578, 0.214636, -0.128985, -0.187333, 0.306519, -0.158987, -0.250434, -0.035013, 0.235695, -0.353732, 0.263856, -0.225804, -0.040558, -0.268434, 0.316898, -0.169943, -0.337663, 0.114685, 0.131546, 0.162456, 0.148396, 0.344503, 0.124069, 0.119973, 0.145932, 0.175803]"
S(=O)(=O)(N([NH+]=C(c1c(O)cccc1)C)C)c1ccccc1,"[1.104591, -0.578907, -0.585409, -0.140635, -0.150102, 0.400482, -0.156658, 0.337806, -0.50503, -0.251657, -0.019926, -0.138296, -0.073437, -0.452204, -0.264014, -0.124569, -0.074423, -0.084133, -0.044211, -0.084719, -0.074319, 0.342215, 0.473324, 0.159, 0.117601, 0.120251, 0.129123, 0.165348, 0.190816, 0.172825, 0.140527, 0.148312, 0.129605, 0.142623, 0.131087, 0.125686, 0.131439, 0.139988]"
Fc1c(CNC(=[NH2+])c2[nH]c3c(cccc3)c2)c(F)ccc1,"[-0.14652, 0.280175, -0.17549, 0.010608, -0.331066, 0.487777, -0.594259, 0.060702, -0.306284, 0.179148, 0.009162, -0.138862, -0.133933, -0.100566, -0.206291, -0.282354, 0.282951, -0.148848, -0.257546, -0.018153, -0.258239, 0.098974, 0.09472, 0.36515, 0.410543, 0.405031, 0.369131, 0.116239, 0.104204, 0.103279, 0.133129, 0.161092, 0.150568, 0.122389, 0.153439]"
Cc1ccc(CN2CCc3c(c(=O)c4ccccc4n3C)C2)cc1,"[-0.3706, 0.146814, -0.161722, -0.142869, 0.066871, -0.06499, -0.221559, -0.017694, -0.220597, 0.189778, -0.184693, 0.38958, -0.67562, -0.119454, -0.083558, -0.117589, -0.059701, -0.197091, 0.155832, -0.010012, -0.241833, -0.036146, -0.142869, -0.161722, 0.116123, 0.116123, 0.116123, 0.10761, 0.101075, 0.073264, 0.073264, 0.069391, 0.069391, 0.115654, 0.115654, 0.105691, 0.114248, 0.115129, 0.13443, 0.131167, 0.131167, 0.131167, 0.068044, 0.068044, 0.101075, 0.10761]"
CCNC(=O)Nc1cccc(F)c1C(=O)N1CCCC(OCC)C1,"[-0.364384, 0.099222, -0.459859, 0.702953, -0.698601, -0.457422, 0.26659, -0.22401, -0.033155, -0.262851, 0.295675, -0.152343, -0.28816, 0.526954, -0.640721, -0.149011, -0.02499, -0.140552, -0.205119, 0.176104, -0.361579, 0.11923, -0.367023, -0.11497, 0.111582, 0.111582, 0.111582, 0.064114, 0.064114, 0.351905, 0.30616, 0.131327, 0.12241, 0.152323, 0.088776, 0.088776, 0.089214, 0.089214, 0.092175, 0.092175, 0.044045, 0.052252, 0.052252, 0.114453, 0.114453, 0.114453, 0.099346, 0.099346]"
s1c(C(C)(C)C)cc2c1C[NH2+][C@H]1[C@H]2c2c(cc(O)c(O)c2)CC1,"[0.009459, -0.004468, 0.247703, -0.386097, -0.376339, -0.387077, -0.228407, 0.012042, -0.07614, -0.01516, -0.208195, 0.12735, -0.075452, 0.016394, 0.047226, -0.293, 0.198575, -0.547015, 0.202352, -0.536742, -0.260077, -0.149692, -0.193617, 0.110388, 0.108717, 0.116044, 0.113401, 0.112492, 0.117092, 0.11186, 0.10748, 0.115335, 0.115418, 0.123153, 0.128027, 0.369012, 0.362254, 0.090898, 0.09857, 0.143597, 0.478111, 0.442693, 0.133372, 0.083688, 0.094075, 0.099866, 0.100835]"
Cc1cc(C)cc(N(C)Cc2occc2C(=O)[O-])c1,"[-0.368242, 0.17543, -0.290779, 0.177482, -0.368273, -0.307083, 0.185722, -0.152243, -0.22436, -0.111172, 0.211312, -0.149511, 0.013532, -0.222645, -0.198008, 0.715792, -0.814615, -0.835986, -0.292221, 0.116825, 0.116825, 0.116825, 0.111279, 0.116825, 0.116825, 0.116825, 0.117397, 0.107077, 0.107077, 0.107077, 0.104373, 0.104373, 0.130652, 0.148222, 0.117397]"
CC(C)(CCCCC(C)(C)C1NC(=O)N1)C1NC(=O)N1,"[-0.382895, 0.158615, -0.382895, -0.176345, -0.119228, -0.119228, -0.176345, 0.158615, -0.382895, -0.382895, 0.241117, -0.557535, 0.724015, -0.699465, -0.557535, 0.241117, -0.557535, 0.724015, -0.699465, -0.557535, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.077069, 0.077069, 0.067819, 0.067819, 0.067819, 0.067819, 0.077069, 0.077069, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.059169, 0.364011, 0.364011, 0.059169, 0.364011, 0.364011]"
[n+]1(C)c(N)nc(Nc2cc3n(C)c(C)cc(=N)c3cc2)cc1C,"[-0.076946, -0.242288, 0.567379, -0.661483, -0.598869, 0.473351, -0.36109, 0.260625, -0.297225, 0.163681, -0.02721, -0.235809, 0.273029, -0.411595, -0.379266, 0.362824, -0.864921, -0.09358, -0.063145, -0.207349, -0.394552, 0.332536, -0.424732, 0.150119, 0.147362, 0.133236, 0.397894, 0.412117, 0.368441, 0.158544, 0.120277, 0.137944, 0.121067, 0.141179, 0.146098, 0.141719, 0.144313, 0.309215, 0.098573, 0.137225, 0.166812, 0.157363, 0.159137, 0.158001]"
Cc1nc(C)c(C(C)[NH+](C)Cc2ncccc2C(F)(F)F)s1,"[-0.401206, 0.292316, -0.497214, 0.264562, -0.391314, -0.155711, 0.144638, -0.386312, 0.002969, -0.242082, -0.138197, 0.246171, -0.356689, 0.126997, -0.13175, -0.020771, -0.220351, 0.764321, -0.2465, -0.2465, -0.2465, 0.010592, 0.149435, 0.149435, 0.149435, 0.133535, 0.133535, 0.133535, 0.109056, 0.140019, 0.140019, 0.140019, 0.303579, 0.151738, 0.151738, 0.151738, 0.149043, 0.149043, 0.105239, 0.139598, 0.148792]"
CC1(C)CS(=O)(=O)N(c2cccc(Cl)c2Cl)C1=O,"[-0.383336, 0.159084, -0.383336, -0.38924, 1.228181, -0.593452, -0.593452, -0.371377, 0.152519, -0.153121, -0.060127, -0.13343, 0.102784, -0.103297, 0.011005, -0.052589, 0.510944, -0.576161, 0.129318, 0.129318, 0.129318, 0.129318, 0.129318, 0.129318, 0.207963, 0.207963, 0.151217, 0.131823, 0.153527]"
CC1(C)C(=O)CCc2sc(N3CCOCC3)nc21,"[-0.363688, 0.075485, -0.363688, 0.499602, -0.554995, -0.253625, -0.114929, -0.082033, -0.047569, 0.264579, -0.137345, -0.06375, 0.052603, -0.356531, 0.052603, -0.06375, -0.487617, 0.119505, 0.117893, 0.117893, 0.117893, 0.117893, 0.117893, 0.117893, 0.124302, 0.124302, 0.099385, 0.099385, 0.093037, 0.093037, 0.074566, 0.074566, 0.074566, 0.074566, 0.093037, 0.093037]"
Cc1nn(C(C)Cc2ccco2)c(N)c1I,"[-0.382385, 0.240793, -0.484519, 0.030011, 0.164374, -0.377548, -0.261383, 0.232021, -0.26413, -0.210718, 0.00694, -0.182279, 0.313803, -0.702894, -0.27929, -0.054173, 0.130867, 0.130867, 0.130867, 0.08459, 0.117204, 0.117204, 0.117204, 0.112761, 0.112761, 0.157461, 0.146467, 0.124041, 0.364543, 0.364543]"
Clc1c(=O)c2c(oc1C(F)(F)F)ccc([N+]([O-])=O)c2,"[-0.019251, -0.047473, 0.427143, -0.519549, -0.109811, 0.278406, -0.114788, 0.039162, 0.73542, -0.218081, -0.235526, -0.235389, -0.1693, -0.061854, 0.046255, 0.596502, -0.40979, -0.409218, -0.068059, 0.184851, 0.159028, 0.151322]"
Cc1cc(C)nc(NC2=NC(C)(C)C(=O)N2c2ccccc2)n1,"[-0.413444, 0.397408, -0.346107, 0.397408, -0.413444, -0.545091, 0.570664, -0.432015, 0.503069, -0.608033, 0.251399, -0.390475, -0.390475, 0.499076, -0.570707, -0.258436, 0.189338, -0.174059, -0.083613, -0.100308, -0.083613, -0.174059, -0.545091, 0.13823, 0.13823, 0.13823, 0.154677, 0.13823, 0.13823, 0.13823, 0.351626, 0.129432, 0.129432, 0.129432, 0.129432, 0.129432, 0.129432, 0.132672, 0.115967, 0.111056, 0.115967, 0.132672]"
S1C(c2ccc(C([O-])=O)cc2)n2c3c(nc2C1)cccc3,"[-0.132101, 0.0795, 0.050832, -0.139926, -0.084934, -0.065859, 0.690969, -0.826641, -0.82642, -0.083837, -0.138306, -0.124822, 0.100538, 0.161549, -0.592951, 0.366643, -0.226771, -0.168821, -0.1132, -0.104672, -0.173025, 0.113373, 0.116578, 0.110874, 0.107257, 0.120204, 0.154356, 0.156131, 0.126896, 0.109378, 0.111383, 0.125827]"
N#Cc1c(CSc2nccs2)cn2ccccc12,"[-0.600247, 0.366115, -0.192195, 0.058126, -0.162331, -0.044794, 0.126449, -0.406736, 0.039412, -0.231962, 0.081264, -0.152708, 0.068612, -0.002308, -0.156646, -0.060469, -0.171288, 0.143049, 0.128582, 0.128582, 0.126421, 0.183689, 0.171305, 0.155304, 0.134442, 0.122105, 0.148228]"
O=C(c1ccc(OCC2CC2)nc1)N1CCc2[nH]c(=O)sc2C1,"[-0.662387, 0.516495, -0.126839, -0.037694, -0.238955, 0.432996, -0.278917, 0.060808, -0.036271, -0.238172, -0.242645, -0.469732, 0.098896, -0.144904, -0.027695, -0.204112, 0.172305, -0.371683, 0.515904, -0.637001, -0.048884, -0.116926, -0.02515, 0.134281, 0.153332, 0.066237, 0.072712, 0.090749, 0.113391, 0.116428, 0.114654, 0.113379, 0.110619, 0.096212, 0.093388, 0.107387, 0.125993, 0.394309, 0.097637, 0.109855]"
Cc1ccc(OC2CCN(C(=O)C3(C)CCC3)CC2)nc1,"[-0.367573, 0.083298, -0.081257, -0.254656, 0.421953, -0.311568, 0.217873, -0.219494, -0.010615, -0.161845, 0.481156, -0.691769, 0.082631, -0.38094, -0.180432, -0.125019, -0.180432, -0.010615, -0.219494, -0.480169, 0.038582, 0.11827, 0.11827, 0.11827, 0.125358, 0.145859, 0.045172, 0.105933, 0.105933, 0.078692, 0.078692, 0.119219, 0.119219, 0.119219, 0.084446, 0.084446, 0.075827, 0.075827, 0.084446, 0.084446, 0.078692, 0.078692, 0.105933, 0.105933, 0.093592]"
s1c(NC(=O)C)nc(-c2scc([N+](=O)[O-])c2)c1,"[0.072976, 0.334923, -0.416346, 0.697481, -0.667839, -0.506892, -0.486436, 0.19688, -0.010941, 0.184651, -0.200803, 0.048741, 0.610019, -0.435375, -0.444467, -0.199518, -0.264558, 0.387197, 0.172568, 0.172568, 0.172568, 0.209051, 0.17595, 0.197601]"
Cc1nccn1-c1cc(N2CC[NH+](C(C)C)CC2)nc2ccnn12,"[-0.427662, 0.385346, -0.557078, -0.029993, -0.100379, -0.108234, 0.301186, -0.35722, 0.381053, -0.182906, -0.063336, -0.069434, -0.046882, 0.20871, -0.399124, -0.399124, -0.069434, -0.063336, -0.489426, 0.302107, -0.343304, 0.050226, -0.374295, 0.053068, 0.146481, 0.146481, 0.146481, 0.132676, 0.165458, 0.198581, 0.113879, 0.113879, 0.126387, 0.126387, 0.329486, 0.091851, 0.12945, 0.12945, 0.12945, 0.12945, 0.12945, 0.12945, 0.126387, 0.126387, 0.113879, 0.113879, 0.167189, 0.137029]"
[O-]C(=O)c1c(=O)c2c(nc3c(c2)OC[C@@]2(CC=C)N3CCC2)[nH]c1,"[-0.825338, 0.738874, -0.825648, -0.291549, 0.415621, -0.67996, -0.16157, 0.355225, -0.519543, 0.280854, 0.126289, -0.147099, -0.250068, -0.021163, 0.19197, -0.208129, -0.020191, -0.341384, -0.214559, -0.013415, -0.135701, -0.201704, -0.279905, 0.0917, 0.143675, 0.110466, 0.084471, 0.097522, 0.102968, 0.092527, 0.133269, 0.141711, 0.084145, 0.069955, 0.086358, 0.082624, 0.092436, 0.087134, 0.378791, 0.148341]"
BrCC1OC(OC)C(O)C2OC3(OC12)CCCCC3,"[-0.180244, -0.126995, 0.154502, -0.352635, 0.287512, -0.320478, -0.120533, 0.109053, -0.615753, 0.081796, -0.417097, 0.469596, -0.35981, 0.063941, -0.250713, -0.106805, -0.126312, -0.106649, -0.250997, 0.136001, 0.13829, 0.082299, 0.037044, 0.093652, 0.107615, 0.090895, 0.085393, 0.443136, 0.072913, 0.058136, 0.101571, 0.098134, 0.071648, 0.07246, 0.065883, 0.069357, 0.067461, 0.071302, 0.103833, 0.101597]"
COc1ccc(OC[C@@H]2[C@H]3CC[C@H](C3)N2S(=O)(=O)N(C)C)cc1,"[-0.12694, -0.263275, 0.239485, -0.209111, -0.180336, 0.222277, -0.27219, 0.007483, 0.087299, -0.015501, -0.157456, -0.188362, 0.142013, -0.220621, -0.353004, 1.210072, -0.643799, -0.635961, -0.242432, -0.216349, -0.211323, -0.195456, -0.19348, 0.103654, 0.103654, 0.103654, 0.127004, 0.13577, 0.07555, 0.07555, 0.062919, 0.088833, 0.080164, 0.080164, 0.086695, 0.086695, 0.07059, 0.101267, 0.101267, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.13577, 0.127004]"
CC(=O)c1oc(-c2c[nH]nc2C(F)(F)F)nc1C,"[-0.469772, 0.523194, -0.59988, -0.044385, -0.194503, 0.412073, -0.131398, 0.010522, -0.046272, -0.286433, -0.052612, 0.771729, -0.251406, -0.251406, -0.251406, -0.476469, 0.267158, -0.391906, 0.157743, 0.157743, 0.157743, 0.173683, 0.378493, 0.145923, 0.145923, 0.145923]"
COc1nc(Br)nn1C1CCCCO1,"[-0.1243, -0.205117, 0.483081, -0.601737, 0.336896, -0.03739, -0.418313, -0.013837, 0.279719, -0.21381, -0.103551, -0.174202, 0.083664, -0.376759, 0.120874, 0.120874, 0.120874, 0.066874, 0.097995, 0.097995, 0.078934, 0.078934, 0.088693, 0.088693, 0.062457, 0.062457]"
COc1cccc(OC)c1-c1cc(C(C)[NH3+])c(C)s1,"[-0.127868, -0.229712, 0.247813, -0.281199, -0.035043, -0.281199, 0.247813, -0.229712, -0.127868, -0.175258, 0.040345, -0.230084, -0.06381, 0.231747, -0.398039, -0.477166, 0.056299, -0.366991, -0.008218, 0.106535, 0.106535, 0.106535, 0.127638, 0.115651, 0.127638, 0.106535, 0.106535, 0.106535, 0.141399, 0.091006, 0.12836, 0.12836, 0.12836, 0.392446, 0.392446, 0.392446, 0.134397, 0.134397, 0.134397]"
S1C(c2c(=O)c3c(oc2)ccc(C)c3)[NH2+]C(C([O-])=O)C1,"[-0.117711, 0.127189, -0.201793, 0.426001, -0.587385, -0.129949, 0.233577, -0.129241, 0.118441, -0.191831, -0.108109, 0.156107, -0.378399, -0.14109, -0.236142, 0.024567, 0.672985, -0.788574, -0.758338, -0.178813, 0.13541, 0.149847, 0.150674, 0.128397, 0.125954, 0.125652, 0.123596, 0.118385, 0.357977, 0.369582, 0.140976, 0.139766, 0.122289]"
COc1ncc(C[NH2+]CC[NH+]2CCOCC2)s1,"[-0.143049, -0.175599, 0.344706, -0.518659, 0.027215, -0.06452, -0.037941, -0.170386, -0.046399, -0.089444, 0.007461, -0.098604, 0.036171, -0.338005, 0.036171, -0.098604, 0.009652, 0.123704, 0.123704, 0.123704, 0.144206, 0.145006, 0.145006, 0.35289, 0.35289, 0.137143, 0.137143, 0.143032, 0.143032, 0.332489, 0.13813, 0.13813, 0.090843, 0.090843, 0.090843, 0.090843, 0.13813, 0.13813]"
COc1cccc2c(Br)c(C)n(C)c12,"[-0.134477, -0.204346, 0.188572, -0.27438, -0.101644, -0.180396, -0.017597, -0.128439, -0.106392, 0.154718, -0.383036, 0.010103, -0.215424, -0.002168, 0.104915, 0.104915, 0.104915, 0.124765, 0.105537, 0.104205, 0.133493, 0.133493, 0.133493, 0.115059, 0.115059, 0.115059]"
Cc1cccc(C)c1NC(=O)C1(NC(=O)C(C)O)CCCC1,"[-0.368382, 0.09031, -0.173001, -0.090272, -0.173001, 0.09031, -0.368382, 0.089768, -0.389228, 0.510197, -0.614019, 0.17653, -0.444957, 0.518052, -0.629079, 0.178108, -0.397113, -0.640442, -0.201612, -0.121368, -0.121368, -0.201612, 0.122019, 0.122019, 0.122019, 0.113364, 0.106267, 0.113364, 0.122019, 0.122019, 0.122019, 0.324759, 0.323445, 0.081563, 0.125735, 0.125735, 0.125735, 0.429278, 0.095206, 0.095206, 0.074594, 0.074594, 0.074594, 0.074594, 0.095206, 0.095206]"
CCC(CC)(CNC(=O)c1oc(Br)cc1C)C(=O)[O-],"[-0.32212, -0.110204, -0.021882, -0.110204, -0.32212, -0.004983, -0.384889, 0.519117, -0.655239, -0.021405, -0.170956, 0.219834, -0.05302, -0.30276, 0.143418, -0.354909, 0.679559, -0.821201, -0.825202, 0.101171, 0.101171, 0.101171, 0.073956, 0.073956, 0.073956, 0.073956, 0.101171, 0.101171, 0.101171, 0.075471, 0.075471, 0.292569, 0.189339, 0.127822, 0.127822, 0.127822]"
COC(=O)c1cnn(C(=O)Nc2ccccc2)c1C(OC)OC,"[-0.128873, -0.261247, 0.653828, -0.609331, -0.205904, 0.018622, -0.312185, -4e-06, 0.640227, -0.576125, -0.419696, 0.246048, -0.19863, -0.080415, -0.115802, -0.080415, -0.19863, 0.071457, 0.281021, -0.305736, -0.125952, -0.305736, -0.125952, 0.11698, 0.11698, 0.11698, 0.162694, 0.361563, 0.131665, 0.110258, 0.105684, 0.110258, 0.131665, 0.072242, 0.10041, 0.10041, 0.10041, 0.10041, 0.10041, 0.10041]"
COC(=O)C1c2ccsc2CCN1C(=O)c1ccc[nH]c1=O,"[-0.126173, -0.248804, 0.57648, -0.568295, -0.024112, -0.018709, -0.157864, -0.19303, 0.061625, -0.001266, -0.167468, -0.010413, -0.167811, 0.531562, -0.65091, -0.236177, -0.002497, -0.217701, 0.110492, -0.302291, 0.533928, -0.710522, 0.114972, 0.114972, 0.114972, 0.118984, 0.145266, 0.165041, 0.114009, 0.114009, 0.084346, 0.084346, 0.144969, 0.139322, 0.141248, 0.393502]"
Cc1ccc(-n2cnc(C(=O)NCCC3OCCO3)n2)cc1,"[-0.376397, 0.160012, -0.144688, -0.154734, 0.126301, 0.14892, 0.119271, -0.466403, 0.18949, 0.515017, -0.676886, -0.360655, 0.050408, -0.273094, 0.373994, -0.389515, 0.042356, 0.037863, -0.369775, -0.356299, -0.178985, -0.138333, 0.121117, 0.120719, 0.121113, 0.122114, 0.116666, 0.177754, 0.344869, 0.080892, 0.075388, 0.115699, 0.109402, 0.043445, 0.070458, 0.08011, 0.085023, 0.069789, 0.148139, 0.119435]"
COC(=O)C1CCCN(c2ccc3nc(N)nn3c2C)C1,"[-0.129257, -0.258276, 0.627262, -0.610645, -0.142137, -0.132244, -0.139792, -0.026842, -0.207181, 0.053915, -0.138464, -0.206843, 0.300387, -0.699144, 0.566845, -0.720805, -0.546318, 0.138187, 0.148146, -0.388836, -0.045298, 0.113773, 0.113773, 0.113773, 0.103588, 0.085071, 0.085071, 0.086325, 0.086325, 0.072333, 0.072333, 0.138772, 0.151348, 0.391885, 0.391885, 0.135533, 0.135533, 0.135533, 0.072243, 0.072243]"
Fc1c(Br)cncc1Br,"[-0.117878, 0.255002, -0.045587, -0.050833, 0.078431, -0.3564, 0.078225, -0.047293, -0.05047, 0.128401, 0.128401]"
CC(C)(C)OC(=O)N1CCC(c2cccnc2Cl)CC1,"[-0.433589, 0.459204, -0.433589, -0.433589, -0.361182, 0.697629, -0.683383, -0.239449, -0.013591, -0.176899, -0.003983, -0.009294, -0.070917, -0.145512, 0.110971, -0.440152, 0.251348, -0.134156, -0.176899, -0.013591, 0.125622, 0.125622, 0.125622, 0.125622, 0.125622, 0.125622, 0.125622, 0.125622, 0.125622, 0.080247, 0.080247, 0.092188, 0.092188, 0.060685, 0.132972, 0.131773, 0.104861, 0.092188, 0.092188, 0.080247, 0.080247]"
CCn1c(S(=O)(=O)[O-])nc2ccc(Cl)cc12,"[-0.35365, 0.021588, -0.025646, 0.108912, 1.256522, -0.736477, -0.736477, -0.726255, -0.516555, 0.157943, -0.127781, -0.171995, 0.160945, -0.143152, -0.245371, 0.106154, 0.117269, 0.117269, 0.117269, 0.094385, 0.094385, 0.137557, 0.134903, 0.15826]"
[NH3+]CC(c1ccsc1)n1cc(-c2ccccc2)cn1,"[-0.429088, 0.000734, 0.050031, 0.013093, -0.163153, -0.192305, 0.120699, -0.242629, 0.158974, -0.120566, -0.053763, 0.078046, -0.146587, -0.097325, -0.114105, -0.097325, -0.146587, -0.052229, -0.387417, 0.397219, 0.397219, 0.397219, 0.104085, 0.104085, 0.111062, 0.141146, 0.164043, 0.176077, 0.152317, 0.11067, 0.107666, 0.105838, 0.107666, 0.11067, 0.134518]"
CCn1c(C2CCC[NH2+]2)nc2c1c(=O)[nH]c(=O)n2CC,"[-0.356955, 0.01605, -0.001308, 0.241627, 0.089248, -0.176537, -0.151398, 0.003173, -0.209579, -0.529469, 0.28624, -0.166719, 0.561497, -0.626926, -0.475721, 0.660193, -0.676241, -0.17878, 0.049134, -0.355259, 0.12127, 0.12127, 0.12127, 0.098902, 0.098902, 0.139806, 0.10344, 0.10344, 0.098328, 0.098328, 0.113049, 0.113049, 0.364624, 0.364624, 0.406606, 0.08779, 0.08779, 0.118413, 0.118413, 0.118413]"
Cc1cc(C)n2nc(-c3nn4c(C(F)(F)F)nnc4s3)nc2n1,"[-0.422552, 0.4092, -0.31943, 0.316279, -0.424484, 0.070325, -0.335249, 0.301615, 0.114077, -0.205177, 0.119399, 0.015073, 0.75049, -0.22304, -0.235966, -0.236579, -0.22475, -0.30275, 0.188257, 0.147361, -0.5567, 0.452616, -0.502831, 0.151008, 0.151662, 0.141934, 0.179347, 0.162881, 0.158959, 0.159024]"
CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,"[-0.478337, 0.554054, -0.588461, -0.046748, -0.119683, -0.077004, -0.170443, 0.251142, -0.409761, 0.575917, -0.590748, -0.188619, -0.129039, 0.44513, -0.450686, -0.508706, 0.28558, 0.20527, -0.378124, -0.378124, -0.378124, -0.382641, 0.545551, -0.675521, -0.196001, 0.156725, 0.156725, 0.156725, 0.114756, 0.119297, 0.126978, 0.365305, 0.156546, 0.156546, 0.156573, 0.156573, 0.156573, 0.112282, 0.112282, 0.112282, 0.112282, 0.112282, 0.112282, 0.112282, 0.112282, 0.112282, 0.157035, 0.137227]"
[O-]C(=O)/C=C/CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O)C,"[-0.854061, 0.742604, -0.847001, -0.321349, -0.002687, -0.128231, -0.188486, 0.254447, -0.39577, 0.278804, -0.393079, 0.198024, -0.385326, 0.195671, -0.627959, -0.26454, 0.180125, -0.634209, -0.408762, 0.134368, 0.097198, 0.090231, 0.09044, 0.084263, 0.091923, 0.037629, 0.036426, 0.037336, 0.114445, 0.113917, 0.122195, 0.032441, 0.447069, 0.103019, 0.113179, 0.058685, 0.428415, 0.126166, 0.11827, 0.12417]"
C[NH2+]C1CCN(c2ccc(F)cc2Cl)C(C)C1,"[-0.202501, -0.17399, 0.151429, -0.214233, -0.020924, -0.247609, 0.091578, -0.1151, -0.229443, 0.315273, -0.163324, -0.294968, 0.102799, -0.092903, 0.172395, -0.378229, -0.252725, 0.133556, 0.133556, 0.133556, 0.358639, 0.358639, 0.079891, 0.1025, 0.1025, 0.06467, 0.06467, 0.13089, 0.147143, 0.16994, 0.019474, 0.11589, 0.11589, 0.11589, 0.102592, 0.102592]"
COc1ccc(OC)c(-c2sc(C(=O)[O-])nc2C)c1,"[-0.129965, -0.260239, 0.243419, -0.188232, -0.203875, 0.198062, -0.229898, -0.130078, -0.001591, -0.083292, 0.051496, 0.057041, 0.690318, -0.786374, -0.78543, -0.45979, 0.24542, -0.381748, -0.263357, 0.11251, 0.103236, 0.102792, 0.133608, 0.13254, 0.100405, 0.112342, 0.101482, 0.128293, 0.129003, 0.131052, 0.13085]"
O=C(N/N=C/c1cc(OC)ccc1)[C@H](n1nnc2c1cccc2)C,"[-0.616231, 0.523653, -0.256587, -0.162912, 0.017733, 0.077569, -0.265742, 0.269083, -0.249676, -0.130188, -0.236367, -0.058473, -0.170437, 0.025041, 0.089468, -0.152325, -0.342894, 0.120373, 0.079471, -0.156462, -0.079109, -0.105862, -0.138694, -0.370885, 0.35541, 0.122398, 0.136669, 0.106231, 0.106231, 0.106231, 0.129901, 0.11146, 0.106272, 0.109634, 0.127974, 0.118252, 0.11682, 0.133264, 0.134568, 0.134568, 0.134568]"
Cc1cccc(C)c1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc12,"[-0.365689, 0.100027, -0.167063, -0.082814, -0.167063, 0.100027, -0.365689, 0.043992, -0.178541, 0.508292, -0.600077, -0.137452, 0.344016, -0.511149, 0.017429, -0.224844, 0.516003, -0.570703, -0.090447, 0.057348, -0.145916, 0.00917, -0.194054, 0.373837, -0.500737, 0.3705, 0.125462, 0.125462, 0.125462, 0.11875, 0.113139, 0.11875, 0.125462, 0.125462, 0.125462, 0.1638, 0.138836, 0.156213, 0.140215, 0.159121]"
[O-][N+](=O)c1ccc(ON=[N+](O)N(CC)CC)cc1,"[-0.422115, 0.59821, -0.420441, 0.043393, -0.07747, -0.179469, 0.245647, -0.09142, -0.079675, 0.415088, -0.363821, 0.011278, -0.01625, -0.356455, -0.025225, -0.351868, -0.1738, -0.078728, 0.154066, 0.171383, 0.4897, 0.12021, 0.111907, 0.126941, 0.115393, 0.113137, 0.111845, 0.108708, 0.121287, 0.133954, 0.119481, 0.174703, 0.150405]"
O=C1/C(=C/[C@@H]2[N@@H+](C)CCCC2)[C@H]2C(C)(C)[C@]1(C)CC2,"[-0.53323, 0.423443, -0.044566, -0.131965, 0.116622, 0.008591, -0.250656, -0.037257, -0.153276, -0.122259, -0.186921, -0.083008, 0.165616, -0.389167, -0.374239, 0.02416, -0.36603, -0.171294, -0.160204, 0.103159, 0.121435, 0.327612, 0.143326, 0.142496, 0.16011, 0.112734, 0.110729, 0.084476, 0.097843, 0.085686, 0.081293, 0.105483, 0.099083, 0.086542, 0.12101, 0.117282, 0.107921, 0.118526, 0.114906, 0.112936, 0.114348, 0.12099, 0.114576, 0.097512, 0.090676, 0.088443, 0.084507]"
Clc1c(Cl)ccc([C@@]23[C@@](COC)(C[NH2+][C@@H](C)C2)C3)c1,"[-0.112723, 0.094867, 0.083446, -0.116246, -0.132511, -0.13097, 0.073577, 0.059927, 0.04163, 0.017786, -0.29069, -0.136656, -0.040871, -0.233286, 0.195595, -0.401011, -0.226709, -0.327427, -0.189792, 0.139993, 0.128875, 0.061952, 0.070168, 0.106103, 0.090633, 0.090184, 0.103221, 0.111643, 0.377831, 0.379724, 0.082606, 0.125618, 0.128281, 0.133433, 0.098411, 0.113825, 0.143763, 0.141489, 0.144309]"
CC([NH2+]C1(CNS(C)(=O)=O)CCCC1)c1ccccc1,"[-0.394575, 0.156658, -0.301855, 0.254625, -0.06214, -0.538663, 1.341187, -0.568887, -0.672424, -0.698301, -0.21897, -0.117001, -0.121679, -0.208894, 0.025178, -0.138889, -0.091636, -0.096528, -0.085637, -0.144532, 0.137272, 0.135272, 0.133216, 0.097671, 0.34563, 0.360426, 0.084828, 0.10091, 0.33431, 0.21486, 0.218869, 0.22145, 0.108983, 0.113796, 0.076986, 0.080412, 0.068314, 0.080843, 0.094188, 0.103228, 0.118982, 0.111994, 0.10768, 0.107806, 0.125039]"
Cc1cc(C)c2c(c1)C(C#N)(CC[NH+](C)C)CCCO2,"[-0.372561, 0.156049, -0.214932, 0.073394, -0.35674, 0.134081, -0.041834, -0.207155, 0.101616, 0.333068, -0.553326, -0.225972, -0.040743, 0.081936, -0.248487, -0.248487, -0.170681, -0.171115, 0.066029, -0.294916, 0.11835, 0.11835, 0.11835, 0.116212, 0.120353, 0.120353, 0.120353, 0.128189, 0.127384, 0.127384, 0.113027, 0.113027, 0.338164, 0.145763, 0.145763, 0.145763, 0.145763, 0.145763, 0.145763, 0.10698, 0.10698, 0.097936, 0.097936, 0.068436, 0.068436]"
N#CC1(Cc2ccccc2)CCCCN1C(=O)c1ccccc1,"[-0.51375, 0.307439, 0.213308, -0.252875, 0.107616, -0.149629, -0.094129, -0.108042, -0.094129, -0.149629, -0.199801, -0.110738, -0.147669, -0.019191, -0.20343, 0.503958, -0.630761, -0.044064, -0.11867, -0.088224, -0.093419, -0.088224, -0.11867, 0.117305, 0.117305, 0.110748, 0.107381, 0.107437, 0.107381, 0.110748, 0.106791, 0.106791, 0.080764, 0.080764, 0.087592, 0.087592, 0.088013, 0.088013, 0.123073, 0.114851, 0.112253, 0.114851, 0.123073]"
s1c(N2N=C(C)[C@@H](C)C2=O)nc(-c2ccc(OC)cc2)c1,"[0.056707, 0.260645, -0.034646, -0.35543, 0.314605, -0.409995, -0.130078, -0.32412, 0.513783, -0.537199, -0.484163, 0.197275, 0.008744, -0.10007, -0.230507, 0.264416, -0.247899, -0.131466, -0.230507, -0.10007, -0.28614, 0.150393, 0.150393, 0.150393, 0.169412, 0.124015, 0.124015, 0.124015, 0.111729, 0.131746, 0.106964, 0.106964, 0.106964, 0.131746, 0.111729, 0.185638]"
Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-n2cnnc2)cc1,"[-0.379418, 0.169949, -0.161814, -0.124948, 0.068246, -0.043576, -0.248973, 0.378956, -0.500764, 0.245722, -0.16633, -0.049454, -0.099076, -0.073282, -0.135326, 0.502999, -0.584331, -0.10572, 0.085121, 0.092425, -0.332877, -0.332877, 0.092425, -0.124948, -0.161814, 0.121841, 0.121841, 0.121841, 0.114228, 0.117419, 0.111177, 0.150135, 0.133033, 0.124049, 0.122609, 0.122042, 0.198911, 0.198911, 0.117419, 0.114228]"
CCn1c(C(=O)[O-])c(C[NH2+]Cc2ccccc2)c2ccc(OC)cc12,"[-0.352612, 0.021645, -0.034545, -0.063162, 0.666988, -0.781152, -0.725173, -0.085511, -0.0114, -0.206316, -0.053243, 0.059072, -0.149245, -0.092775, -0.097303, -0.090347, -0.147586, -0.057776, -0.098065, -0.256073, 0.267845, -0.256491, -0.12884, -0.334026, 0.135069, 0.116983, 0.109918, 0.113025, 0.083592, 0.084567, 0.098799, 0.11442, 0.308293, 0.337351, 0.115697, 0.117506, 0.123472, 0.109981, 0.107673, 0.109904, 0.117258, 0.113801, 0.124967, 0.102401, 0.112151, 0.102173, 0.14709]"
S1C(C)(C)[C@](c2c(F)cc(F)cc2)(Cn2ncnc2)OCC1,"[-0.200279, 0.163818, -0.387423, -0.387423, 0.215105, -0.135921, 0.305277, -0.141544, -0.371961, 0.335233, -0.164528, -0.259329, -0.060184, -0.164551, 0.183349, -0.401607, 0.17109, -0.529864, 0.125304, -0.313633, 0.07893, -0.180843, 0.124107, 0.124107, 0.124107, 0.124107, 0.124107, 0.124107, 0.18812, 0.153535, 0.11858, 0.118653, 0.118653, 0.141174, 0.147917, 0.07365, 0.07365, 0.121204, 0.121204]"
CCn1nc(Br)nc1Br,"[-0.354341, -0.003502, 0.135498, -0.393114, 0.328365, -0.032075, -0.527201, 0.261954, 0.002212, 0.121141, 0.121141, 0.121141, 0.109389, 0.109389]"
O=C(OC1COC(=O)C1OC(=O)c1ccccc1)c1ccccc1,"[-0.591158, 0.608005, -0.30511, 0.140156, -0.007267, -0.264991, 0.591579, -0.572872, 0.020732, -0.278854, 0.604389, -0.569498, -0.077231, -0.091393, -0.097465, -0.063329, -0.097465, -0.091393, -0.081093, -0.08889, -0.097465, -0.063329, -0.097465, -0.08889, 0.104068, 0.116602, 0.116602, 0.134666, 0.120883, 0.119211, 0.113992, 0.119211, 0.120883, 0.120883, 0.119211, 0.113992, 0.119211, 0.120883]"
[NH3+]CC1c2ccc3ccccc3c2CN1c1ccccc1O,"[-0.429792, -0.004419, 0.053003, -0.012888, -0.147884, -0.142793, 0.060128, -0.143859, -0.100367, -0.09204, -0.146603, 0.029622, -0.006134, -0.065779, -0.208641, 0.064968, -0.197662, -0.133247, -0.114569, -0.245817, 0.236307, -0.509367, 0.39379, 0.39379, 0.39379, 0.103135, 0.103135, 0.088022, 0.130256, 0.112496, 0.114686, 0.109976, 0.108208, 0.117415, 0.084655, 0.084655, 0.124687, 0.103653, 0.105898, 0.137396, 0.44819]"
O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,"[-0.584528, 0.468409, -0.222299, -0.022871, -0.282605, 0.392578, -0.544394, -0.366415, 0.298073, -0.264033, 0.042189, -0.169706, 0.044058, -0.12427, -0.242251, 0.332294, -0.58383, -0.242251, -0.12427, 0.11407, 0.150779, 0.481852, 0.165513, 0.088598, 0.088598, 0.125001, 0.114755, 0.138013, 0.476173, 0.138013, 0.114755]"
CCn1c(C(=O)[O-])cnc1-c1nc(C)c(C(C)(C)C)o1,"[-0.351521, 0.020891, 0.014649, -0.052684, 0.68999, -0.79464, -0.809107, -0.03429, -0.503547, 0.170898, 0.299803, -0.500892, 0.168152, -0.369489, 0.096223, 0.223125, -0.381971, -0.381971, -0.381971, -0.189966, 0.116746, 0.116746, 0.116746, 0.083851, 0.083851, 0.136963, 0.129025, 0.129025, 0.129025, 0.114038, 0.114038, 0.114038, 0.114038, 0.114038, 0.114038, 0.114038, 0.114038, 0.114038]"
CCCn1c(SC(CC)CC(=O)[O-])n[nH]c1=O,"[-0.323565, -0.098074, -0.008266, -0.185996, 0.216344, -0.121717, 0.069236, -0.115491, -0.321976, -0.319363, 0.749341, -0.811592, -0.853185, -0.365478, -0.247846, 0.607356, -0.711681, 0.10552, 0.10552, 0.10552, 0.078496, 0.078496, 0.08908, 0.08908, 0.074269, 0.084135, 0.084135, 0.104107, 0.104107, 0.104107, 0.121358, 0.121358, 0.392664]"
O=C1N=c2ccccc2=NC1c1c[nH]n(-c2ccccc2)c1=O,"[-0.583632, 0.573523, -0.52166, 0.298684, -0.18899, 0.004384, -0.068482, -0.142766, 0.201432, -0.330926, 0.016607, -0.213572, 0.057849, -0.187159, -0.073703, 0.154263, -0.180084, -0.076561, -0.111578, -0.076561, -0.180084, 0.443254, -0.653416, 0.138417, 0.138604, 0.130127, 0.134136, 0.155173, 0.174835, 0.361269, 0.135846, 0.111968, 0.11099, 0.111968, 0.135846]"
O=C1C2C[NH+](Cc3ccccc3)CCC2=Nc2nncn21,"[-0.481573, 0.587054, -0.240192, -0.051768, 0.001468, -0.10768, 0.060103, -0.150395, -0.091897, -0.098119, -0.091897, -0.150395, -0.038306, -0.252606, 0.381374, -0.476572, 0.441986, -0.383997, -0.301462, 0.152881, -0.189192, 0.224334, 0.147161, 0.147161, 0.327732, 0.142916, 0.142916, 0.128084, 0.110629, 0.110522, 0.110629, 0.128084, 0.126506, 0.126506, 0.162531, 0.162531, 0.182944]"
Cc1c(N)cc(C(=O)NC2CCCCC2C)cc1F,"[-0.339599, -0.089716, 0.271556, -0.695198, -0.286795, 0.00124, 0.570005, -0.706867, -0.419686, 0.145426, -0.182178, -0.114674, -0.124447, -0.155473, 0.025912, -0.363418, -0.325405, 0.253605, -0.158453, 0.119957, 0.119957, 0.119957, 0.354717, 0.354717, 0.136087, 0.346543, 0.057099, 0.080514, 0.080514, 0.064908, 0.064908, 0.066804, 0.066804, 0.071733, 0.071733, 0.056143, 0.103914, 0.103914, 0.103914, 0.149332]"
COCc1noc(C(C)(C)CNC(=O)OC(C)(C)C)n1,"[-0.13632, -0.28811, -0.008269, 0.345178, -0.349745, -0.065995, 0.386522, 0.114366, -0.380308, -0.380308, -0.018621, -0.459834, 0.753319, -0.712498, -0.360676, 0.456292, -0.431968, -0.431968, -0.431968, -0.522755, 0.100308, 0.100308, 0.100308, 0.107031, 0.107031, 0.121942, 0.121942, 0.121942, 0.121942, 0.121942, 0.121942, 0.091268, 0.091268, 0.355583, 0.126545, 0.126545, 0.126545, 0.126545, 0.126545, 0.126545, 0.126545, 0.126545, 0.126545]"
COc1cc(OC)c(C[NH+]2CCOCC2CO)c(C(=O)[O-])c1,"[-0.127744, -0.231847, 0.310207, -0.366156, 0.242929, -0.202481, -0.136049, -0.119308, -0.062951, -0.026855, -0.075934, 0.041534, -0.31658, 0.000587, 0.023089, 0.059455, -0.597612, -0.018612, 0.688849, -0.815114, -0.771193, -0.304094, 0.106402, 0.113419, 0.106084, 0.153778, 0.112768, 0.113211, 0.11735, 0.127421, 0.131785, 0.261273, 0.126456, 0.11778, 0.081374, 0.092729, 0.112454, 0.08307, 0.1207, 0.081962, 0.080819, 0.432609, 0.132434]"
N=c1c2c(ncn1N)CC[N@H+](Cc1ccccc1)C2,"[-0.831858, 0.385576, -0.144293, 0.245823, -0.513029, 0.186331, 0.093631, -0.589051, -0.213525, -0.030621, -0.005481, -0.100885, 0.058755, -0.14837, -0.092442, -0.09781, -0.092442, -0.14837, -0.050502, 0.314986, 0.147025, 0.342938, 0.342938, 0.128731, 0.128731, 0.120403, 0.120403, 0.320594, 0.140781, 0.140781, 0.126848, 0.110472, 0.111176, 0.110472, 0.126848, 0.127219, 0.127219]"
CCOC(=O)c1c(C[NH+](C)C)oc2cc(Br)c(O)cc12,"[-0.363628, 0.119158, -0.261046, 0.627605, -0.61649, -0.254086, 0.262656, -0.136912, 0.089713, -0.244926, -0.244926, -0.17987, 0.18587, -0.21191, -0.022555, -0.088033, 0.280009, -0.519936, -0.240724, 0.019768, 0.119822, 0.119822, 0.119822, 0.071952, 0.071952, 0.161654, 0.161654, 0.336163, 0.148213, 0.148213, 0.148213, 0.148213, 0.148213, 0.148213, 0.174754, 0.43174, 0.141647]"
Cc1nc(SCc2cccc(F)c2)nc([O-])c1C#N,"[-0.417306, 0.397736, -0.57711, 0.41488, -0.09903, -0.179081, 0.144547, -0.175492, -0.055733, -0.24453, 0.308791, -0.171651, -0.287827, -0.594889, 0.586202, -0.743945, -0.292144, 0.379885, -0.601294, 0.14418, 0.14418, 0.14418, 0.119839, 0.119839, 0.11752, 0.116451, 0.148609, 0.153189]"
O(c1cc2c(n3c(c2C)C(=[NH+]C)N(C)CC3)cc1)C,"[-0.25737, 0.248985, -0.252096, -0.020377, 0.110634, -0.127459, -0.049579, 0.066184, -0.363668, 0.338409, -0.235232, -0.176324, -0.107157, -0.24433, -0.04329, -0.038891, -0.154568, -0.213699, -0.126097, 0.138063, 0.128365, 0.129809, 0.134538, 0.366639, 0.128707, 0.123419, 0.119421, 0.121373, 0.13481, 0.138704, 0.116703, 0.089564, 0.109221, 0.081572, 0.136925, 0.132966, 0.111688, 0.101824, 0.101615]"
N#Cc1c(N)nc2c(c1-c1ccccc1)C(N)=Nc1ccccc1S2,"[-0.528215, 0.341876, -0.18306, 0.471345, -0.631243, -0.493499, 0.252708, -0.187854, 0.111831, 0.037864, -0.125391, -0.088823, -0.094631, -0.088823, -0.125391, 0.466007, -0.651126, -0.610954, 0.211816, -0.177514, -0.080642, -0.119859, -0.119495, -0.02721, -0.110943, 0.394607, 0.394607, 0.119011, 0.113142, 0.110304, 0.113142, 0.119011, 0.364343, 0.364343, 0.121692, 0.107846, 0.111224, 0.117962]"
CC1N=c2c(F)cccc2=C1Cc1nc(-c2cnccn2)no1,"[-0.359867, 0.145452, -0.523671, 0.154723, 0.217318, -0.148849, -0.199073, -0.069878, -0.137562, -0.022014, 0.072481, -0.280671, 0.453657, -0.496094, 0.291766, 0.140818, 0.057542, -0.322233, 0.071958, 0.071807, -0.333845, -0.303624, -0.074278, 0.125082, 0.125082, 0.125082, 0.10376, 0.159457, 0.124182, 0.123307, 0.167623, 0.167623, 0.118535, 0.126518, 0.127888]"
CC(C)n1c(N2CC[NH2+]CC2)nc2c1NCCC2,"[-0.392892, 0.229595, -0.392892, -0.152408, 0.336768, -0.247989, -0.052984, -0.027363, -0.190042, -0.027363, -0.052984, -0.637075, 0.051769, 0.174651, -0.458804, 0.034159, -0.145439, -0.156799, 0.120823, 0.120823, 0.120823, 0.055408, 0.120823, 0.120823, 0.120823, 0.091861, 0.091861, 0.113368, 0.113368, 0.373606, 0.373606, 0.113368, 0.113368, 0.091861, 0.091861, 0.299022, 0.064799, 0.064799, 0.083201, 0.083201, 0.082295, 0.082295]"
o1nc(-c2c3c(n(C)c2)cccc3)nc1C[N+](C)(C)C,"[-0.101429, -0.326484, 0.343267, -0.153887, -0.008599, 0.096617, 0.058357, -0.235166, -0.044174, -0.184139, -0.098262, -0.123149, -0.124648, -0.48503, 0.405105, -0.204448, 0.286877, -0.283306, -0.291183, -0.28008, 0.120185, 0.121725, 0.141055, 0.147131, 0.12643, 0.10581, 0.10958, 0.094164, 0.192914, 0.18676, 0.160045, 0.160245, 0.155931, 0.163472, 0.159935, 0.152307, 0.157027, 0.140743, 0.158305]"
S1(=O)(=O)C(=C)C(C)=C(C([O-])=O)N2C(=O)/C(=C\c3ncccc3)[C@@H]12,"[1.087359, -0.635442, -0.636152, -0.089359, -0.238742, 0.041354, -0.358405, -0.012518, 0.68832, -0.78469, -0.785788, -0.164686, 0.506824, -0.514599, -0.072723, -0.086125, 0.261413, -0.449679, 0.113901, -0.146152, -0.020897, -0.188498, -0.096, 0.179359, 0.164345, 0.131674, 0.129155, 0.128423, 0.170878, 0.09659, 0.128184, 0.126473, 0.140605, 0.185597]"
O=c1cc(N2CCCCC2)cnn1CC(O)C(F)(F)F,"[-0.662295, 0.471552, -0.407614, 0.213627, -0.061026, -0.034954, -0.144237, -0.121835, -0.144237, -0.034954, -0.053744, -0.236483, 0.057258, -0.120467, 0.052108, -0.603573, 0.72744, -0.25017, -0.25017, -0.25017, 0.158426, 0.086951, 0.086951, 0.084337, 0.084337, 0.070968, 0.070968, 0.084337, 0.084337, 0.086951, 0.086951, 0.137268, 0.124919, 0.124919, 0.104332, 0.376994]"
CCC[NH2+]C1CCN(c2cccc(I)c2)C1=O,"[-0.323299, -0.106682, -0.009356, -0.205305, 0.031726, -0.204829, -0.016773, -0.138214, 0.204058, -0.205125, 0.014091, -0.145629, 0.014091, -0.107246, -0.205125, 0.478757, -0.58472, 0.10523, 0.10523, 0.10523, 0.08571, 0.08571, 0.10929, 0.10929, 0.355955, 0.355955, 0.143638, 0.121488, 0.121488, 0.096575, 0.096575, 0.132139, 0.119581, 0.128353, 0.132139]"
O=C(c1ccccc1)C(O)n1nnc2ccccc12,"[-0.479665, 0.372597, -0.047251, -0.085541, -0.098097, -0.060328, -0.089312, -0.097441, 0.203195, -0.593058, 0.004816, -0.109592, -0.327823, 0.121057, -0.137758, -0.100565, -0.075097, -0.169096, 0.081074, 0.117775, 0.118115, 0.116926, 0.118115, 0.117775, 0.138737, 0.439648, 0.136222, 0.115465, 0.118946, 0.150158]"
O=C(OCC)[C@H](/C(=N/NC(=O)[C@@H]1[C@@H](c2ccccc2)C1)C)C(C)C,"[-0.586279, 0.633599, -0.294412, 0.125058, -0.36466, -0.243565, 0.3058, -0.315953, -0.259688, 0.579447, -0.669943, -0.187635, -0.04921, 0.086027, -0.148777, -0.099409, -0.116074, -0.096634, -0.153762, -0.236535, -0.424976, 0.138465, -0.377462, -0.373514, 0.068621, 0.068621, 0.118919, 0.118919, 0.118919, 0.107026, 0.338041, 0.137262, 0.098404, 0.109318, 0.105791, 0.106614, 0.105791, 0.109318, 0.124297, 0.124297, 0.146615, 0.146615, 0.146615, 0.056926, 0.112194, 0.112194, 0.112194, 0.112194, 0.112194, 0.112194]"
Cn1cc(C(=O)Nc2nnc3ccccn23)c(C(C)(C)C)n1,"[-0.265227, 0.234831, -0.0986, -0.238934, 0.636603, -0.622133, -0.465964, 0.402895, -0.373337, -0.423355, 0.302071, -0.185629, -0.04467, -0.150184, 0.018767, -0.069065, 0.14522, 0.223181, -0.37892, -0.37892, -0.37892, -0.435234, 0.133001, 0.133001, 0.133001, 0.17875, 0.372175, 0.160172, 0.133884, 0.146182, 0.159164, 0.110688, 0.110688, 0.110688, 0.110688, 0.110688, 0.110688, 0.110688, 0.110688, 0.110688]"
Cc1sc(C)c(S(=O)(=O)NC(C)(C)C)c1Br,"[-0.361337, 0.055907, 0.067887, 0.132748, -0.3722, -0.258244, 1.227163, -0.643403, -0.643403, -0.602384, 0.428177, -0.417842, -0.417842, -0.417842, 0.001793, -0.052162, 0.138216, 0.138216, 0.138216, 0.142016, 0.142016, 0.142016, 0.338177, 0.121568, 0.121568, 0.121568, 0.121568, 0.121568, 0.121568, 0.121568, 0.121568, 0.121568]"
CC1CCOC2(O1)C(=O)N(C[NH+]1CCCCC1)c1ccccc12,"[-0.399099, 0.275509, -0.255018, 0.086385, -0.355311, 0.321663, -0.378752, 0.441691, -0.527257, -0.1672, 0.036606, -0.038913, -0.036743, -0.14961, -0.128402, -0.14961, -0.036743, 0.149494, -0.189094, -0.069777, -0.117097, -0.0877, -0.126372, 0.123841, 0.123841, 0.123841, 0.038607, 0.112048, 0.112048, 0.075355, 0.075355, 0.150606, 0.150606, 0.329362, 0.115072, 0.115072, 0.094611, 0.094611, 0.076959, 0.076959, 0.094611, 0.094611, 0.115072, 0.115072, 0.146099, 0.115195, 0.113376, 0.118515]"
COc1cc(OC)c2c(c1)C(C1CCCC1)CNC2=O,"[-0.131563, -0.226237, 0.313273, -0.371792, 0.297281, -0.289611, -0.117457, -0.241991, 0.114133, -0.294726, -0.074008, 0.013874, -0.159405, -0.114386, -0.114386, -0.159405, -0.001408, -0.408779, 0.569193, -0.709993, 0.110407, 0.110407, 0.110407, 0.162381, 0.09827, 0.09827, 0.09827, 0.131802, 0.077341, 0.057585, 0.073419, 0.073419, 0.062249, 0.062249, 0.062249, 0.062249, 0.073419, 0.073419, 0.078885, 0.078885, 0.35181]"
O=C(/C(n1ncnc1)=C/c1ccncc1)C(C)(C)C,"[-0.46941, 0.40604, 0.018708, 0.128717, -0.349602, 0.166457, -0.497801, 0.114775, -0.151112, 0.168764, -0.189562, 0.115261, -0.438093, 0.115261, -0.189562, 0.16995, -0.380977, -0.380977, -0.380977, 0.150257, 0.170865, 0.167982, 0.137237, 0.095978, 0.095978, 0.137237, 0.118734, 0.118734, 0.118734, 0.118734, 0.118734, 0.118734, 0.118734, 0.118734, 0.118734]"
COc1nccc(N(C)C)c1NCc1ccc(C)o1,"[-0.123674, -0.209636, 0.339426, -0.49431, 0.093898, -0.252105, 0.137906, -0.150978, -0.223696, -0.223696, -0.004106, -0.422073, -0.060333, 0.185829, -0.262313, -0.292693, 0.28118, -0.408373, -0.229099, 0.103263, 0.103263, 0.103263, 0.090842, 0.13059, 0.102753, 0.102753, 0.102753, 0.102753, 0.102753, 0.102753, 0.26885, 0.092899, 0.092899, 0.154248, 0.157468, 0.134914, 0.134914, 0.134914]"
O=C([O-])c1c(Cl)cnc(Br)c1Cl,"[-0.775415, 0.693682, -0.773636, -0.096539, 0.091499, -0.076361, 0.055783, -0.348301, 0.193893, -0.103736, 0.054166, -0.047976, 0.13294]"
Cc1cccc(C)c1OC1CN(C(=O)Nc2cnns2)C1,"[-0.359677, 0.064923, -0.16599, -0.113615, -0.16599, 0.064923, -0.359677, 0.114865, -0.304188, 0.180507, -0.097414, -0.214034, 0.640752, -0.630785, -0.397591, 0.192393, -0.147332, -0.152397, -0.299763, 0.1409, -0.097414, 0.12027, 0.12027, 0.12027, 0.112916, 0.106691, 0.112916, 0.12027, 0.12027, 0.12027, 0.077706, 0.10674, 0.10674, 0.379316, 0.168475, 0.10674, 0.10674]"
CC(C)n1ncc(NC(=O)Cn2ncc(N3CCCC3)cc2=O)n1,"[-0.382613, 0.173976, -0.382613, 0.273188, -0.323236, -0.140971, 0.316685, -0.415132, 0.590671, -0.59442, -0.212459, 0.058954, -0.244783, -0.049862, 0.219767, -0.084443, -0.01646, -0.134183, -0.134183, -0.01646, -0.410572, 0.486791, -0.713081, -0.454524, 0.122551, 0.122551, 0.122551, 0.083014, 0.122551, 0.122551, 0.122551, 0.151599, 0.383331, 0.155753, 0.155753, 0.125649, 0.077392, 0.077392, 0.084199, 0.084199, 0.084199, 0.084199, 0.077392, 0.077392, 0.153193]"
COCC(=O)Nc1nc2ccccc2n1CC[NH+]1CCCCC1,"[-0.137363, -0.278096, -0.092427, 0.606684, -0.608215, -0.44174, 0.451912, -0.573601, 0.153533, -0.176911, -0.116406, -0.110679, -0.183139, 0.083322, -0.115992, -0.064961, -0.091307, 0.028523, -0.043386, -0.153018, -0.13073, -0.146509, -0.054516, 0.098101, 0.098101, 0.098101, 0.114411, 0.114411, 0.369869, 0.127151, 0.107024, 0.107336, 0.129995, 0.130811, 0.130811, 0.123007, 0.123007, 0.332535, 0.117098, 0.117098, 0.092103, 0.092103, 0.076774, 0.076774, 0.092103, 0.092103, 0.117098, 0.117098]"
Cn1c(C(=O)[O-])c(Cl)c2cc(Br)ccc12,"[-0.215037, 0.034625, -0.073599, 0.681404, -0.788661, -0.816786, -0.002172, -0.090752, -0.037089, -0.172689, 0.098162, -0.162443, -0.147185, -0.160729, 0.108039, 0.118166, 0.118166, 0.118166, 0.13052, 0.127146, 0.132747]"
CSc1cccc2c1C(C)(C)C[NH2+]C2C(=O)[O-],"[-0.350863, -0.101662, 0.028984, -0.138965, -0.088276, -0.127405, 0.017648, -0.027715, 0.182414, -0.390691, -0.390691, -0.076138, -0.188436, -0.03206, 0.66999, -0.776585, -0.76872, 0.139417, 0.139417, 0.139417, 0.114715, 0.116909, 0.115817, 0.115938, 0.115938, 0.115938, 0.115938, 0.115938, 0.115938, 0.11203, 0.11203, 0.367796, 0.367796, 0.1382]"
CC(C)Cn1cncc1CSc1nnc(CC2CC[NH2+]CC2)n1C,"[-0.358792, 0.104822, -0.367238, -0.081451, -0.003205, 0.101512, -0.535082, -0.07917, 0.094741, -0.19444, -0.063118, 0.214732, -0.399729, -0.388516, 0.302121, -0.255931, 0.05321, -0.200007, 0.003326, -0.211383, -0.00082, -0.193556, -0.034462, -0.217337, 0.1036, 0.107963, 0.109059, 0.05273, 0.111224, 0.11169, 0.106746, 0.100028, 0.10063, 0.14334, 0.137644, 0.140429, 0.127657, 0.123178, 0.120797, 0.054676, 0.092687, 0.097545, 0.102084, 0.10145, 0.379919, 0.378554, 0.102879, 0.100813, 0.095378, 0.104745, 0.126391, 0.132227, 0.143708]"
CC[NH2+]C(C)(C)c1nc2cccc(Cl)c2n1C,"[-0.367332, 0.065866, -0.269767, 0.296128, -0.434538, -0.434538, 0.228489, -0.514689, 0.165507, -0.170812, -0.087002, -0.179845, 0.083931, -0.111278, 0.007456, 0.014169, -0.240135, 0.12526, 0.12526, 0.12526, 0.105042, 0.105042, 0.354519, 0.354519, 0.147418, 0.147418, 0.147418, 0.147418, 0.147418, 0.147418, 0.128833, 0.118665, 0.133754, 0.129242, 0.129242, 0.129242]"
CC(=O)NC1CC(C)S(=O)(=O)c2sccc21,"[-0.490627, 0.670771, -0.746768, -0.432941, 0.127862, -0.217431, -0.07662, -0.342734, 1.134844, -0.678133, -0.678133, -0.274871, 0.16682, -0.147943, -0.156928, 0.073825, 0.162494, 0.162494, 0.162494, 0.349283, 0.106657, 0.117886, 0.117886, 0.154084, 0.130251, 0.130251, 0.130251, 0.189879, 0.155099]"
COc1ccccc1C(NC(=O)NC(CO)c1ccco1)C(C)(C)C,"[-0.133822, -0.207772, 0.216124, -0.245419, -0.077986, -0.143855, -0.121734, -0.059984, 0.094559, -0.466714, 0.703435, -0.722289, -0.534772, 0.077753, 0.08561, -0.629701, 0.147052, -0.258985, -0.202026, 0.010911, -0.161959, 0.220414, -0.384573, -0.384573, -0.384573, 0.104434, 0.104434, 0.104434, 0.124607, 0.105222, 0.104628, 0.1155, 0.056623, 0.339306, 0.348391, 0.086854, 0.060452, 0.060452, 0.440634, 0.162763, 0.146217, 0.126242, 0.108187, 0.108187, 0.108187, 0.108187, 0.108187, 0.108187, 0.108187, 0.108187, 0.108187]"
Cc1nc2scc(-c3ccc4c(c3)OCO4)n2c1C[NH3+],"[-0.386373, 0.220999, -0.588454, 0.226513, 0.086984, -0.273559, 0.142787, 0.02177, -0.140706, -0.191179, 0.166804, 0.170476, -0.238072, -0.267994, 0.218799, -0.266277, -0.064482, -0.033092, 0.002086, -0.420618, 0.133289, 0.136136, 0.131213, 0.204283, 0.123995, 0.150309, 0.163008, 0.09405, 0.094185, 0.142798, 0.1031, 0.346124, 0.402238, 0.388859]"
CC(C)(C)OC(=O)N1Cc2ncnn2CC(CO)C1,"[-0.434023, 0.454097, -0.434023, -0.434023, -0.345808, 0.686198, -0.647411, -0.235141, -0.103368, 0.268304, -0.549461, 0.182021, -0.412315, 0.116671, -0.074282, -0.061339, 0.105877, -0.624111, -0.06597, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.134267, 0.134267, 0.143576, 0.095861, 0.095861, 0.087607, 0.066803, 0.066803, 0.439118, 0.09429, 0.09429]"
Cc1ccc(F)c(C(O)c2ccncc2)c1Cl,"[-0.369804, 0.087959, -0.110676, -0.230404, 0.25818, -0.153212, -0.146752, 0.207426, -0.61471, 0.080722, -0.185914, 0.110727, -0.451244, 0.110727, -0.185914, 0.06947, -0.081877, 0.121396, 0.121396, 0.121396, 0.126127, 0.150404, 0.075006, 0.439266, 0.132205, 0.092947, 0.092947, 0.132205]"
CC1CCCC(C)N1C(=O)CSc1nnc(CO)n1C1CC1,"[-0.390736, 0.18169, -0.183877, -0.113021, -0.183877, 0.18169, -0.390736, -0.219959, 0.557191, -0.663876, -0.285285, -0.019577, 0.220416, -0.380473, -0.395189, 0.253868, 0.051407, -0.597377, -0.091172, 0.089957, -0.246204, -0.246204, 0.118045, 0.118045, 0.118045, 0.056675, 0.085062, 0.085062, 0.072983, 0.072983, 0.085062, 0.085062, 0.056675, 0.118045, 0.118045, 0.118045, 0.154151, 0.154151, 0.093816, 0.093816, 0.433681, 0.101068, 0.133206, 0.133206, 0.133206, 0.133206]"
ClC1=NC(CCCC)=C[C@@H]1C1=NO[C@H](C(=O)OCC)C1,"[-0.08437, 0.314683, -0.481998, 0.242916, -0.191571, -0.11587, -0.073991, -0.327958, -0.25416, -0.099683, 0.240463, -0.274153, -0.191347, 0.063369, 0.587871, -0.598184, -0.285506, 0.124601, -0.36403, -0.250658, 0.098042, 0.098042, 0.07073, 0.07073, 0.065201, 0.065201, 0.097334, 0.097334, 0.097334, 0.150459, 0.180204, 0.129762, 0.075461, 0.075461, 0.119483, 0.119483, 0.119483, 0.144917, 0.144917]"
CCc1cc2cc(CC([NH3+])C(=O)[O-])ccc2[nH]c1=O,"[-0.321856, -0.092076, -0.047395, -0.119762, 0.004276, -0.190048, 0.078057, -0.22375, 0.052264, -0.446381, 0.677289, -0.804907, -0.783896, -0.124315, -0.193269, 0.204748, -0.366463, 0.530629, -0.711718, 0.103868, 0.103868, 0.103868, 0.079952, 0.079952, 0.134955, 0.131414, 0.113781, 0.113781, 0.109316, 0.388053, 0.388053, 0.388053, 0.125062, 0.144056, 0.370541]"
O1C(c2ccccc2)(c2ccccc2)OC[C@@H]1[C@@H]([NH3+])CCC,"[-0.348567, 0.383886, -0.01624, -0.131699, -0.093585, -0.10536, -0.095544, -0.126564, -0.032683, -0.121902, -0.093757, -0.100188, -0.086283, -0.112284, -0.338298, -0.004517, 0.106968, 0.131074, -0.465605, -0.202248, -0.075325, -0.324869, 0.114971, 0.109348, 0.106743, 0.109952, 0.111131, 0.110113, 0.107398, 0.104054, 0.107755, 0.106956, 0.103515, 0.081072, 0.094252, 0.077584, 0.390589, 0.393829, 0.401091, 0.092416, 0.096893, 0.06256, 0.070428, 0.100221, 0.099115, 0.101605]"
CC(NS(=O)(=O)NC(C)c1ccccc1)c1ccccc1,"[-0.383433, 0.194863, -0.577638, 1.338524, -0.67106, -0.67106, -0.577638, 0.194863, -0.383433, 0.040594, -0.146972, -0.096413, -0.110661, -0.096413, -0.146972, 0.040594, -0.146972, -0.096413, -0.110661, -0.096413, -0.146972, 0.117624, 0.117624, 0.117624, 0.059872, 0.362315, 0.362315, 0.059872, 0.117624, 0.117624, 0.117624, 0.113367, 0.107723, 0.107604, 0.107723, 0.113367, 0.113367, 0.107723, 0.107604, 0.107723, 0.113367]"
c1ccc(-n2nncc2-c2nc(C3CC3)n[nH]2)cc1,"[-0.096186, -0.076143, -0.162148, 0.135771, 0.117052, -0.15151, -0.285231, -0.064112, 0.019592, 0.29109, -0.553888, 0.348079, -0.091138, -0.217207, -0.217207, -0.386416, -0.126643, -0.162148, -0.076143, 0.113876, 0.121185, 0.12559, 0.181102, 0.112922, 0.118233, 0.118233, 0.118233, 0.118233, 0.380152, 0.12559, 0.121185]"
CCc1sc(C(C)NS(=O)(=O)C(C#N)CC)cc1C,"[-0.321306, -0.090468, -0.032894, -0.031087, -0.033639, 0.209985, -0.38069, -0.553928, 1.209126, -0.632262, -0.632262, -0.19352, 0.359942, -0.486626, -0.086099, -0.325614, -0.240701, 0.082924, -0.353294, 0.102073, 0.102073, 0.102073, 0.086125, 0.086125, 0.082557, 0.120763, 0.120763, 0.120763, 0.367728, 0.20901, 0.099192, 0.099192, 0.113987, 0.113987, 0.113987, 0.14246, 0.11652, 0.11652, 0.11652]"
Cn1cc(C2([NH3+])CCC2)c2cccc(Br)c12,"[-0.230295, 0.058665, -0.112905, -0.155045, 0.299643, -0.50382, -0.224753, -0.136071, -0.224753, -0.006273, -0.139997, -0.105071, -0.161626, 0.029589, -0.11824, 0.051283, 0.118519, 0.118519, 0.118519, 0.16159, 0.403026, 0.403026, 0.403026, 0.108447, 0.108447, 0.086151, 0.086151, 0.108447, 0.108447, 0.112568, 0.107753, 0.127033]"
O1NC(O)(C2(O)CCCCC2)CC1c1ccccc1,"[-0.26599, -0.378692, 0.386369, -0.65427, 0.250029, -0.636683, -0.220073, -0.108122, -0.123147, -0.110039, -0.224194, -0.283865, 0.174914, 0.036658, -0.14937, -0.093412, -0.111062, -0.089738, -0.133351, 0.297776, 0.427459, 0.427875, 0.09549, 0.063636, 0.071374, 0.059495, 0.064846, 0.063706, 0.07274, 0.071456, 0.094045, 0.089713, 0.111599, 0.127489, 0.071488, 0.115797, 0.105316, 0.103498, 0.105239, 0.094002]"
COC(=O)C1=C2c3ccc(OC)cc3CCC2(C)C(=O)C1,"[-0.130292, -0.23023, 0.601385, -0.626614, -0.134449, 0.060335, -0.039252, -0.070062, -0.257669, 0.27843, -0.242646, -0.132169, -0.289877, 0.102613, -0.159542, -0.15366, 0.031237, -0.368584, 0.516856, -0.540384, -0.295943, 0.111056, 0.111056, 0.111056, 0.117142, 0.132998, 0.107467, 0.107467, 0.107467, 0.13862, 0.095483, 0.095483, 0.089531, 0.089531, 0.125565, 0.125565, 0.125565, 0.144732, 0.144732]"
CCN(CC)C(=O)C1CC(c2cccs2)NS(=O)(=O)N1C,"[-0.350628, 0.002534, -0.138903, 0.024154, -0.354587, 0.469455, -0.654966, 0.008543, -0.242366, 0.167676, -0.022605, -0.161699, -0.118505, -0.190664, 0.051489, -0.568085, 1.269741, -0.6378, -0.620529, -0.319892, -0.220386, 0.120076, 0.11311, 0.106124, 0.093101, 0.090503, 0.078784, 0.083254, 0.109265, 0.120465, 0.112263, 0.08214, 0.12344, 0.110615, 0.084256, 0.142607, 0.13051, 0.163913, 0.375121, 0.128344, 0.13523, 0.104902]"
Cc1[nH]cnc1C1NC(=O)c2sc3ccccc3c2N1,"[-0.389776, 0.179399, -0.277568, 0.144851, -0.53573, -0.003618, 0.288211, -0.475706, 0.586302, -0.726095, -0.289081, -0.005415, 0.03216, -0.139791, -0.078649, -0.113368, -0.105578, -0.032624, 0.226527, -0.373575, 0.13595, 0.13595, 0.13595, 0.374113, 0.12576, 0.028341, 0.33324, 0.131852, 0.116854, 0.114146, 0.12996, 0.32701]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](O)[C@H]1COC1CC1,"[-0.352707, 0.230385, -0.119741, 0.278296, -0.539635, 0.285229, -0.583575, 0.454229, -0.634961, -0.040573, -0.475561, 0.14952, 0.125204, -0.60422, 0.137856, -0.608874, 0.116716, -0.011678, -0.331125, 0.154473, -0.277685, -0.267047, 0.078602, 0.087703, 0.39222, 0.385396, 0.129637, 0.078158, 0.431984, 0.084009, 0.448341, 0.065774, 0.086293, 0.08658, 0.067851, 0.119988, 0.128056, 0.126802, 0.118079]"
Cc1nscc1C(=O)NC(C#N)c1cnn(-c2ccccc2)c1,"[-0.397319, 0.346849, -0.49684, 0.255309, -0.160542, -0.158864, 0.569924, -0.614523, -0.44284, 0.124608, 0.314861, -0.501869, -0.068724, -0.028251, -0.375824, 0.164462, 0.138419, -0.184375, -0.080233, -0.107716, -0.07604, -0.169645, -0.100468, 0.139197, 0.139197, 0.139197, 0.210528, 0.351933, 0.140779, 0.151429, 0.128936, 0.115215, 0.110179, 0.115215, 0.128936, 0.178902]"
CC1CCCCC1n1cc(C(N)=O)c(=O)c2c(N)cccc12,"[-0.358628, 0.026652, -0.159578, -0.121561, -0.120741, -0.185401, 0.082083, -0.035227, 0.067758, -0.288531, 0.63839, -0.687674, -0.759133, 0.414868, -0.583201, -0.237115, 0.325461, -0.64633, -0.255229, -0.036179, -0.253429, 0.185675, 0.103462, 0.110141, 0.111882, 0.056947, 0.077633, 0.07138, 0.070467, 0.070363, 0.07559, 0.070207, 0.09225, 0.089349, 0.074028, 0.131328, 0.394535, 0.341293, 0.320432, 0.368712, 0.127161, 0.111912, 0.117997]"
CCn1c(=NC(=O)C2CC2)sc2cc3c(cc12)OCCO3,"[-0.351742, 0.033124, -0.065864, 0.328681, -0.598758, 0.611811, -0.645347, -0.150116, -0.205362, -0.205334, -0.005819, -0.03215, -0.215935, 0.141208, 0.163919, -0.282781, 0.12538, -0.259065, 0.01735, 0.015921, -0.264979, 0.11718, 0.124119, 0.112314, 0.086885, 0.099909, 0.111722, 0.116371, 0.123901, 0.123307, 0.115423, 0.162251, 0.163073, 0.10753, 0.08715, 0.086892, 0.107831]"
Cc1cc(C)n(C(=O)c2c(Br)c(C)nn2C)n1,"[-0.395486, 0.323784, -0.345883, 0.238368, -0.405436, -0.015708, 0.511496, -0.530093, -0.084876, -0.088532, -0.027925, 0.224374, -0.387069, -0.395567, 0.236815, -0.262304, -0.456897, 0.140254, 0.140254, 0.140254, 0.17866, 0.141663, 0.141663, 0.141663, 0.138321, 0.138321, 0.138321, 0.14052, 0.14052, 0.14052]"
COCC(C)OC(=O)Cn1c(=O)oc2cccc(N)c12,"[-0.130805, -0.302396, 0.001936, 0.230534, -0.403006, -0.297934, 0.626995, -0.576699, -0.185516, -0.13745, 0.666254, -0.634119, -0.270274, 0.196953, -0.239999, -0.069179, -0.242149, 0.251614, -0.682343, -0.066595, 0.093702, 0.093702, 0.093702, 0.076606, 0.076606, 0.06082, 0.130876, 0.130876, 0.130876, 0.161989, 0.161989, 0.144366, 0.111765, 0.135881, 0.33021, 0.33021]"
O1[C@H]2[C@@]3(c4c(ccc(O)c4)C[C@H]2[N@@H+](C2CC2)CC3)C[C@H]1C,"[-0.370506, 0.10252, 0.064259, 0.021959, 0.008567, -0.111228, -0.263774, 0.333551, -0.584608, -0.279209, -0.225819, 0.080757, -0.049626, 0.068953, -0.245227, -0.252121, -0.037198, -0.18999, -0.254612, 0.261501, -0.405797, 0.069655, 0.116127, 0.139435, 0.475967, 0.135474, 0.116068, 0.10598, 0.110295, 0.343339, 0.114909, 0.144258, 0.133679, 0.134929, 0.142474, 0.105595, 0.112061, 0.096083, 0.119767, 0.107734, 0.102279, 0.038668, 0.115712, 0.125108, 0.122053]"
P([O-])(=O)(OCC)CCOCn1c2ncnc(N)c2nc1,"[1.255107, -0.850676, -0.84657, -0.440738, 0.160063, -0.361997, -0.45469, 0.126938, -0.288336, 0.150064, -0.12957, 0.274632, -0.452187, 0.259045, -0.504874, 0.438008, -0.638901, -0.064781, -0.368706, 0.155231, 0.020424, 0.026174, 0.064818, 0.11562, 0.110484, 0.105266, 0.098356, 0.055617, 0.042299, 0.070593, 0.045439, 0.056059, 0.317519, 0.335754, 0.118518]"
CNc1nnc(-c2nnc3sc4c(n23)CCC(C)C4)s1,"[-0.175557, -0.262606, 0.312938, -0.415171, -0.210411, 0.035766, 0.232504, -0.353732, -0.369426, 0.215489, 0.057352, -0.033023, 0.129172, -0.072765, -0.170235, -0.152634, 0.088262, -0.368388, -0.183154, 0.012633, 0.105023, 0.133067, 0.105903, 0.373046, 0.092916, 0.107933, 0.082868, 0.089311, 0.05619, 0.107933, 0.107927, 0.108543, 0.103816, 0.108508]"
S=C(n1nc(C#Cc2ccccc2)nc1N)NC,"[-0.604796, 0.376243, -0.020951, -0.408462, 0.416096, -0.190398, -0.039459, 0.107326, -0.125455, -0.093368, -0.082061, -0.096903, -0.123629, -0.655803, 0.555372, -0.647988, -0.239953, -0.163022, 0.124175, 0.114318, 0.112702, 0.11781, 0.121526, 0.363228, 0.407889, 0.340421, 0.102611, 0.104279, 0.128255]"
O[C@@H]1C(CCO)=C[C@@H](n2c3c(nc2)c(N)ncc3)[C@@H]1O,"[-0.612064, 0.151481, 0.062496, -0.200017, 0.137712, -0.659864, -0.235201, 0.080815, -0.078708, 0.142391, 0.000248, -0.506207, 0.137641, 0.415536, -0.676291, -0.586839, 0.113182, -0.286829, 0.142552, -0.614527, 0.451374, 0.052351, 0.097414, 0.097414, 0.051056, 0.051056, 0.451045, 0.135768, 0.097358, 0.144015, 0.368457, 0.368457, 0.088452, 0.133326, 0.066343, 0.418605]"
Cc1nc2ccccc2n1NC(=O)NCC(F)(F)F,"[-0.430284, 0.379266, -0.607893, 0.153603, -0.164092, -0.113201, -0.101279, -0.177826, 0.063914, 0.03434, -0.380507, 0.686705, -0.654877, -0.442234, -0.183653, 0.767458, -0.254247, -0.254247, -0.254247, 0.155685, 0.155685, 0.155685, 0.124178, 0.105682, 0.110856, 0.127802, 0.362909, 0.351869, 0.141474, 0.141474]"
CC1(C)CN(CO)c2nnc(-c3ccccc3)n2C1,"[-0.390941, 0.195447, -0.390941, -0.079009, -0.227059, 0.206781, -0.61206, 0.376354, -0.466298, -0.421321, 0.247544, 0.008158, -0.121419, -0.091956, -0.089628, -0.091956, -0.121419, -0.105509, -0.072865, 0.117419, 0.117419, 0.117419, 0.117419, 0.117419, 0.117419, 0.092394, 0.092394, 0.075491, 0.075491, 0.427098, 0.118717, 0.114859, 0.112073, 0.114859, 0.118717, 0.100746, 0.100746]"
COc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(F)cc1,"[-0.132188, -0.21444, 0.160053, -0.233604, -0.100348, -0.158304, -0.074245, 0.117885, -0.307641, 0.447933, -0.446224, -0.309894, 0.170546, -0.486716, 0.671493, -0.74085, -0.335771, 0.180536, -0.135288, -0.222411, 0.29346, -0.16936, -0.222411, -0.135288, 0.107009, 0.107009, 0.107009, 0.12993, 0.107925, 0.116597, 0.141534, 0.141534, 0.141534, 0.134716, 0.134716, 0.089304, 0.35996, 0.129321, 0.152829, 0.152829, 0.129321]"
COc1cc(CC#N)cc(C([NH3+])C(F)(F)F)c1O,"[-0.129316, -0.21113, 0.144588, -0.264462, 0.118703, -0.229434, 0.405028, -0.576043, -0.21592, -0.05982, -0.035337, -0.446652, 0.741796, -0.240132, -0.240132, -0.240132, 0.175792, -0.479183, 0.109447, 0.109447, 0.109447, 0.146005, 0.171613, 0.171613, 0.123134, 0.176125, 0.405448, 0.405448, 0.405448, 0.44861]"
O=C([O-])C(Cc1nnc(-c2cccs2)o1)c1ccccc1,"[-0.842058, 0.712511, -0.794073, -0.139124, -0.243833, 0.427268, -0.376902, -0.367569, 0.3705, -0.109045, -0.103854, -0.113811, -0.166386, 0.118345, -0.222914, 0.083908, -0.147286, -0.09031, -0.11137, -0.09031, -0.147286, 0.092217, 0.133507, 0.133507, 0.139746, 0.143063, 0.178842, 0.109103, 0.104515, 0.105481, 0.104515, 0.109103]"
O=C(N)C1C[NH+](C2CCOCC2)CC[NH+](Cc2nc[nH]c2)C1,"[-0.70347, 0.64669, -0.67496, -0.155123, -0.07747, -0.040026, 0.119266, -0.242792, 0.074467, -0.358455, 0.078291, -0.245257, -0.076777, -0.069776, -0.00389, -0.100008, 0.11888, -0.553878, 0.150642, -0.216867, -0.10194, -0.078384, 0.395395, 0.391699, 0.141064, 0.142133, 0.126059, 0.327098, 0.110153, 0.114624, 0.120532, 0.081593, 0.059266, 0.08115, 0.057123, 0.114159, 0.121255, 0.142907, 0.165827, 0.142192, 0.135415, 0.335393, 0.140259, 0.146081, 0.127948, 0.372777, 0.161091, 0.121865, 0.135777]"
Cc1ncc(C(O)C([NH3+])Cc2ccccn2)s1,"[-0.404435, 0.284757, -0.4621, -0.009551, -0.073678, 0.170912, -0.60505, 0.139778, -0.445728, -0.271552, 0.271657, -0.198246, -0.024998, -0.161905, 0.093902, -0.373093, 0.011933, 0.148933, 0.148933, 0.148933, 0.13535, 0.092226, 0.456026, 0.095975, 0.372885, 0.372885, 0.372885, 0.123432, 0.123432, 0.132795, 0.116225, 0.127266, 0.089217]"
CC(C)n1nc(C2CCOCC2)nc1C1CC([NH3+])C[NH+]1C,"[-0.3855, 0.201623, -0.3855, 0.068335, -0.38525, 0.303507, -0.022598, -0.19302, 0.078675, -0.366862, 0.078675, -0.19302, -0.514349, 0.225902, 0.046124, -0.273317, 0.195721, -0.473223, -0.1244, 0.039572, -0.240664, 0.120293, 0.120293, 0.120293, 0.081307, 0.120293, 0.120293, 0.120293, 0.082576, 0.089349, 0.089349, 0.060354, 0.060354, 0.060354, 0.060354, 0.089349, 0.089349, 0.141127, 0.145226, 0.145226, 0.116847, 0.402901, 0.402901, 0.402901, 0.152767, 0.152767, 0.353676, 0.139592, 0.139592, 0.139592]"
COC(=O)C(CC(C)(C)C)Sc1nccn1C,"[-0.124903, -0.238848, 0.599543, -0.612622, -0.125794, -0.210612, 0.269971, -0.38914, -0.38914, -0.38914, -0.088514, 0.201354, -0.533696, -0.022729, -0.104441, 0.056283, -0.229083, 0.115245, 0.115245, 0.115245, 0.127136, 0.09099, 0.09099, 0.111496, 0.111496, 0.111496, 0.111496, 0.111496, 0.111496, 0.111496, 0.111496, 0.111496, 0.129133, 0.156403, 0.129222, 0.129222, 0.129222]"
CCC1(CC)CC1C(=O)N1CCCCC1CCn1ccnc1,"[-0.325481, -0.119941, 0.144658, -0.119941, -0.325481, -0.276677, -0.222732, 0.521171, -0.675543, -0.17615, -0.021117, -0.148824, -0.117281, -0.184582, 0.139076, -0.215055, -0.036797, 0.04815, -0.132608, -0.04392, -0.556184, 0.086635, 0.099964, 0.099964, 0.099964, 0.072129, 0.072129, 0.072129, 0.072129, 0.099964, 0.099964, 0.099964, 0.122386, 0.122386, 0.124204, 0.078389, 0.078389, 0.082883, 0.082883, 0.072604, 0.072604, 0.08906, 0.08906, 0.051097, 0.090451, 0.090451, 0.097785, 0.097785, 0.156941, 0.126015, 0.144954]"
O=C1CN(c2ccccc2)C(=O)C1C(=O)NCc1ccco1,"[-0.493038, 0.545944, -0.185565, -0.144257, 0.182783, -0.184755, -0.08285, -0.114058, -0.08285, -0.184755, 0.540939, -0.614606, -0.388783, 0.597078, -0.662717, -0.388822, -0.035742, 0.184766, -0.249861, -0.204847, 0.016591, -0.178382, 0.154198, 0.154198, 0.126921, 0.114032, 0.110634, 0.114032, 0.126921, 0.22959, 0.353254, 0.103442, 0.103442, 0.163147, 0.147512, 0.126464]"
CCOC(=O)C1=C(COC)[NH+]=C2NC=NN2C1c1ccccc1C,"[-0.360388, 0.120688, -0.259386, 0.60398, -0.612491, -0.279288, 0.240882, -0.019715, -0.264463, -0.134581, -0.360441, 0.452903, -0.296991, 0.173764, -0.283744, 0.033429, 0.084681, -0.037057, -0.12588, -0.104106, -0.08522, -0.161222, 0.132273, -0.381114, 0.118282, 0.118282, 0.118282, 0.072355, 0.072355, 0.110646, 0.110646, 0.100707, 0.100707, 0.100707, 0.381249, 0.424602, 0.194571, 0.107103, 0.103624, 0.108429, 0.108076, 0.113022, 0.119948, 0.119948, 0.119948]"
Cc1cc(C(F)(F)F)nn1C(=O)c1cccnc1Cl,"[-0.409574, 0.249759, -0.284591, 0.011175, 0.759328, -0.244389, -0.244389, -0.244389, -0.324798, -0.006508, 0.53413, -0.482024, -0.155501, -0.01935, -0.138641, 0.140844, -0.403936, 0.280819, -0.092708, 0.148966, 0.148966, 0.148966, 0.195543, 0.162443, 0.147142, 0.122715]"
S1C(NC2=NC[NH+](C3CCCCCC3)CN2)[NH2+]C2C1CCCC2,"[-0.164034, 0.253418, -0.487658, 0.547125, -0.613356, 0.123994, -0.117068, 0.120992, -0.185074, -0.116788, -0.130402, -0.119738, -0.108781, -0.200063, 0.099927, -0.45984, -0.294189, 0.147015, -0.019347, -0.150967, -0.122073, -0.118656, -0.187304, 0.133477, 0.351854, 0.115308, 0.104264, 0.341471, 0.082669, 0.094794, 0.095703, 0.070767, 0.071212, 0.065464, 0.068613, 0.066264, 0.074456, 0.073633, 0.06489, 0.085439, 0.09957, 0.134784, 0.130685, 0.360334, 0.36042, 0.383367, 0.101473, 0.100852, 0.089832, 0.081388, 0.080456, 0.073564, 0.073301, 0.078986, 0.090811, 0.102767]"
COc1cc(Cl)c(OC)c2sc(CCC[NH3+])nc12,"[-0.127783, -0.222353, 0.219962, -0.296028, 0.077177, -0.093045, 0.134694, -0.269097, -0.127702, -0.093683, 0.012793, 0.249302, -0.193412, -0.146585, 0.048173, -0.441554, -0.418691, 0.079561, 0.11247, 0.11247, 0.11247, 0.154345, 0.101998, 0.101998, 0.101998, 0.123387, 0.123387, 0.089908, 0.089908, 0.095289, 0.095289, 0.397785, 0.397785, 0.397785]"
Cn1c(C(=O)N2CCCS2(=O)=O)ccc1-c1ccccc1,"[-0.230261, 0.053459, -0.054149, 0.532394, -0.642052, -0.325364, -0.020563, -0.11734, -0.332736, 1.259081, -0.643105, -0.643105, -0.187539, -0.254431, 0.097517, 0.036723, -0.134963, -0.093035, -0.102979, -0.093035, -0.134963, 0.121737, 0.121737, 0.121737, 0.098574, 0.098574, 0.112883, 0.112883, 0.199196, 0.199196, 0.140174, 0.14614, 0.113953, 0.110214, 0.109276, 0.110214, 0.113953]"
O=C1Nc2c(cc(Cl)c(Cl)c2Cl)C1=O,"[-0.530652, 0.494861, -0.389395, 0.187062, -0.12628, -0.08397, 0.073808, -0.092445, 0.070176, -0.044191, -1.8e-05, -0.047982, 0.354318, -0.418233, 0.384836, 0.168103]"
Clc1ccc(OC(=O)N2CC(C=NOC)=CCC2)cc1,"[-0.150886, 0.139896, -0.140817, -0.179731, 0.258521, -0.316172, 0.689415, -0.678568, -0.187791, -0.050339, 0.008121, 0.03196, -0.218999, -0.157003, -0.155078, -0.105172, -0.143726, -0.021199, -0.185935, -0.135924, 0.137919, 0.152803, 0.092861, 0.102275, 0.120661, 0.119517, 0.102576, 0.101068, 0.098096, 0.099058, 0.103895, 0.079296, 0.096632, 0.15382, 0.138951]"
COc1ccnc(C(=O)NC2CCCC2=O)c1O,"[-0.132663, -0.188161, 0.17828, -0.25887, 0.100907, -0.399999, -0.005155, 0.546451, -0.658169, -0.426184, 0.068339, -0.181959, -0.105899, -0.276113, 0.520768, -0.559742, 0.189973, -0.486155, 0.113776, 0.113776, 0.113776, 0.156975, 0.096088, 0.31897, 0.10412, 0.090762, 0.090762, 0.079483, 0.079483, 0.134614, 0.134614, 0.44715]"
C#Cc1cnc(Cl)c(I)c1N,"[-0.357328, -0.018942, -0.054917, 0.103503, -0.470047, 0.295918, -0.12232, -0.195304, -0.022134, 0.313327, -0.595886, 0.277063, 0.115756, 0.365656, 0.365656]"
Cn1c(C2CCc3cc(O)ccc3C2)cccc1=O,"[-0.228741, -0.042952, 0.189877, -0.036886, -0.149489, -0.1562, 0.082629, -0.303971, 0.330663, -0.590278, -0.268448, -0.123686, 0.018241, -0.185014, -0.260575, 0.01102, -0.303046, 0.504972, -0.732932, 0.126556, 0.128226, 0.128518, 0.079966, 0.086751, 0.081572, 0.086515, 0.092378, 0.130773, 0.474102, 0.138223, 0.108227, 0.087663, 0.090899, 0.134582, 0.125717, 0.144151]"
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CCS2(=O)=O,"[-0.146644, -0.415209, 0.737845, -0.718013, -0.344231, 0.071475, -0.121554, -0.015973, 0.054427, -0.331143, 0.731321, -0.718013, -0.415209, -0.146644, -0.182904, -0.012997, 0.18267, -0.39491, 0.006045, -0.326901, 1.164957, -0.676883, -0.676883, 0.101241, 0.101241, 0.101241, 0.35861, 0.082519, 0.082519, 0.091198, 0.091198, 0.35861, 0.101241, 0.101241, 0.101241, 0.14099, 0.14099, 0.14099, 0.113161, 0.113161, 0.186988, 0.186988]"
Cc1cc(NC(C)(C)C(C)(C)O)n2nc(C(F)(F)F)nc2n1,"[-0.414412, 0.404747, -0.389728, 0.395914, -0.387729, 0.29153, -0.414336, -0.414336, 0.362483, -0.439754, -0.439754, -0.63241, 0.015897, -0.314843, 0.147555, 0.744425, -0.236653, -0.236653, -0.236653, -0.562237, 0.470225, -0.576639, 0.143575, 0.143575, 0.143575, 0.169073, 0.286787, 0.126121, 0.126121, 0.126121, 0.126121, 0.126121, 0.126121, 0.129219, 0.129219, 0.129219, 0.129219, 0.129219, 0.129219, 0.44473]"
CSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)C2c1cccc(O)c1,"[-0.339633, -0.078817, 0.389714, -0.603603, 0.478556, -0.6318, -0.242781, 0.383932, -0.535879, -0.341159, 0.240594, -0.256292, 0.587214, -0.641054, -0.346142, -0.013376, 0.018703, 0.087529, -0.195502, -0.053622, -0.266872, 0.350274, -0.574723, -0.291368, 0.144284, 0.144284, 0.144284, 0.371074, 0.371074, 0.390152, 0.134318, 0.134318, 0.088198, 0.107754, 0.105893, 0.141648, 0.464075, 0.13475]"
Cc1cc(Cl)ccc1OCC(=O)NCCC[NH+]1CCOCC1,"[-0.35522, 0.076283, -0.214508, 0.132062, -0.165139, -0.153585, -0.216356, 0.187942, -0.218973, -0.094961, 0.577894, -0.702827, -0.404797, 0.030814, -0.186857, -0.031832, 0.005109, -0.085214, 0.046408, -0.329067, 0.046408, -0.085214, 0.119856, 0.119856, 0.119856, 0.133088, 0.133978, 0.140431, 0.12709, 0.12709, 0.349116, 0.078121, 0.078121, 0.106118, 0.106118, 0.113403, 0.113403, 0.341765, 0.127031, 0.127031, 0.081523, 0.081523, 0.081523, 0.081523, 0.127031, 0.127031]"
CCCn1c(SCc2cccc3cccnc23)nc(O)cc1=O,"[-0.318327, -0.098621, -0.023321, -0.156814, 0.333806, -0.062682, -0.167454, 0.042795, -0.124381, -0.088284, -0.103441, 0.027098, -0.103441, -0.146811, 0.120869, -0.418567, 0.161742, -0.54071, 0.549025, -0.535683, -0.511161, 0.563135, -0.674052, 0.104828, 0.104828, 0.104828, 0.075486, 0.075486, 0.094536, 0.094536, 0.11562, 0.11562, 0.123037, 0.116793, 0.125933, 0.125933, 0.126599, 0.09444, 0.483679, 0.193097]"
O=C(OCC)C1(C(=O)OCC)C[NH+](CC)CN(c2ccccc2)C1,"[-0.561603, 0.598816, -0.264383, 0.122117, -0.363598, -0.153711, 0.587173, -0.537004, -0.25904, 0.123952, -0.362577, -0.09296, -0.026095, 0.011245, -0.357368, 0.045381, -0.182772, 0.185469, -0.206104, -0.081367, -0.13401, -0.078809, -0.189914, -0.056025, 0.072253, 0.079904, 0.119147, 0.122876, 0.120124, 0.078437, 0.080871, 0.120753, 0.119665, 0.123671, 0.139471, 0.143763, 0.283465, 0.115878, 0.12395, 0.125097, 0.122508, 0.130758, 0.128364, 0.110504, 0.129906, 0.108165, 0.106314, 0.105698, 0.117997, 0.097019, 0.106634]"
Cc1c2c(c(C)n1-c1ccccc1)C1(CC(=O)CC(C)(C)C1)[NH2+]CC2,"[-0.371248, 0.110506, -0.094476, -0.205332, 0.140173, -0.392792, -0.100734, 0.176313, -0.173556, -0.082995, -0.107062, -0.082995, -0.173556, 0.292403, -0.385604, 0.574361, -0.588741, -0.355162, 0.259453, -0.394314, -0.394314, -0.288613, -0.242031, 0.011983, -0.155828, 0.121751, 0.121751, 0.121751, 0.129659, 0.129659, 0.129659, 0.133084, 0.112038, 0.109232, 0.112038, 0.133084, 0.168378, 0.168378, 0.146466, 0.146466, 0.115142, 0.115142, 0.115142, 0.115142, 0.115142, 0.115142, 0.113892, 0.113892, 0.353822, 0.353822, 0.107448, 0.107448, 0.099792, 0.099792]"
O=C(OCc1ccccc1)N1CCCC([NH2+]C(F)(F)F)C1,"[-0.670584, 0.683166, -0.298794, 0.034984, 0.062433, -0.142712, -0.097434, -0.102702, -0.097434, -0.142712, -0.22925, -0.026283, -0.144202, -0.196987, 0.142937, -0.427497, 0.90822, -0.220754, -0.220754, -0.220754, -0.088381, 0.086489, 0.086489, 0.114187, 0.109221, 0.1076, 0.109221, 0.114187, 0.088573, 0.088573, 0.096538, 0.096538, 0.10704, 0.10704, 0.108108, 0.418164, 0.418164, 0.119682, 0.119682]"
COC(=O)C1CC23C=CC[NH+]4CCC5(c6ccccc6NC15C2C)C34,"[-0.131712, -0.243324, 0.616652, -0.561047, -0.209805, -0.200359, 0.091976, -0.15768, -0.135491, -0.0371, 0.033134, -0.044117, -0.191455, 0.017534, -0.045819, -0.127596, -0.141369, -0.095361, -0.202102, 0.195225, -0.49057, 0.170966, -0.053582, -0.335277, 0.007549, 0.113296, 0.113296, 0.113296, 0.131498, 0.102791, 0.102791, 0.120917, 0.128183, 0.12592, 0.12592, 0.337173, 0.114799, 0.114799, 0.107344, 0.107344, 0.12292, 0.102717, 0.105501, 0.126579, 0.297047, 0.084486, 0.114744, 0.114744, 0.114744, 0.127881]"
CCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2C,"[-0.368312, 0.124557, -0.253884, 0.180645, -0.295308, 0.091749, 0.100556, -0.610899, -0.270534, 0.092349, 0.050327, -0.291934, 0.281333, -0.412459, -0.425288, 0.451509, -0.614874, -0.091986, -0.208641, 0.117296, 0.117296, 0.117296, 0.067501, 0.067501, 0.112531, 0.061815, 0.061815, 0.435995, 0.128409, 0.135674, 0.135674, 0.135674, 0.135674, 0.135674, 0.135674, 0.123199, 0.123199, 0.123199]"
O=C1c2ccccc2NC(c2csnn2)N1c1ccccc1,"[-0.651098, 0.528426, -0.187448, -0.069537, -0.14722, -0.050856, -0.212317, 0.246033, -0.445187, 0.216119, 0.09403, -0.223961, 0.227199, -0.242893, -0.128387, -0.251929, 0.175544, -0.172695, -0.080976, -0.10738, -0.080976, -0.172695, 0.110527, 0.108685, 0.110011, 0.132437, 0.355152, 0.103873, 0.221681, 0.133098, 0.110011, 0.109618, 0.110011, 0.133098]"
Cc1cc(C)n(C(=O)C2=C3CCCN3c3ccccc3S2(=O)=O)n1,"[-0.388403, 0.302721, -0.354125, 0.248215, -0.396096, -0.010982, 0.561118, -0.539241, -0.45198, 0.270498, -0.199306, -0.120762, -0.032513, -0.058193, 0.178916, -0.176391, -0.045174, -0.094832, -0.062402, -0.187504, 1.136849, -0.67979, -0.67979, -0.41862, 0.136001, 0.136001, 0.136001, 0.177257, 0.139232, 0.139232, 0.139232, 0.127176, 0.127176, 0.097797, 0.097797, 0.101445, 0.101445, 0.147798, 0.129906, 0.129611, 0.134679]"
S(SC[C@H](NC(=O)C([O-])=O)C([O-])=O)c1ncncc1,"[-0.104848, -0.056682, -0.194908, 0.045734, -0.380339, 0.439546, -0.631274, 0.615146, -0.777184, -0.770632, 0.676593, -0.818632, -0.789342, 0.264767, -0.435021, 0.288335, -0.425453, 0.17695, -0.197151, 0.138088, 0.109424, 0.109973, 0.33928, 0.107037, 0.116516, 0.154079]"
Cc1c(CC(C)(C)[NH+]2CC[NH2+]CC2)c2ccccc2n1C,"[-0.39149, 0.146262, -0.111083, -0.235275, 0.32027, -0.428315, -0.429341, -0.081034, -0.084472, -0.041308, -0.195529, -0.037864, -0.083406, -0.037679, -0.13939, -0.146062, -0.123519, -0.196547, 0.093381, -0.03074, -0.214836, 0.133502, 0.133502, 0.133502, 0.11603, 0.11603, 0.136952, 0.136952, 0.136952, 0.136952, 0.136952, 0.136952, 0.323946, 0.145937, 0.145937, 0.137129, 0.137129, 0.378588, 0.378588, 0.137129, 0.137129, 0.145937, 0.145937, 0.106024, 0.102873, 0.103903, 0.116869, 0.11688, 0.11688, 0.11688]"
COc1cc2cc(C(C)=O)c(Cl)nc2cc1Cl,"[-0.124153, -0.277473, 0.20136, -0.225407, 0.04434, -0.06992, -0.139891, 0.572796, -0.488064, -0.553068, 0.299263, -0.111762, -0.442125, 0.23558, -0.215444, 0.075517, -0.085016, 0.104106, 0.104106, 0.104106, 0.168587, 0.165351, 0.166452, 0.166452, 0.166452, 0.157857]"
COC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,"[-0.125779, -0.238196, 0.583858, -0.618089, -0.052473, -0.399381, 0.552757, -0.660195, -0.052428, -0.113807, -0.091915, -0.088561, -0.091915, -0.113807, 0.129011, -0.176194, -0.113452, -0.122121, -0.113452, -0.176194, 0.112735, 0.112735, 0.112735, 0.354516, 0.120233, 0.113826, 0.112171, 0.113826, 0.120233, 0.098242, 0.098242, 0.072111, 0.072111, 0.063954, 0.063954, 0.072111, 0.072111, 0.098242, 0.098242]"
[O-]C(=O)c1c(OCC)c([NH+]=C(N)N)c(NC(=O)C)c([NH+]=C(N)N)c1,"[-0.809011, 0.72876, -0.794541, -0.135195, 0.16308, -0.295574, 0.123206, -0.361332, 0.044051, -0.436732, 0.691086, -0.680499, -0.676114, 0.093446, -0.420029, 0.656953, -0.616378, -0.496846, 0.126752, -0.462587, 0.679232, -0.68586, -0.686693, -0.150975, 0.057659, 0.067539, 0.111656, 0.116811, 0.11894, 0.379484, 0.407934, 0.410018, 0.413317, 0.367815, 0.336107, 0.165005, 0.172072, 0.154077, 0.351834, 0.414363, 0.420071, 0.412346, 0.376746, 0.148007]"
CCn1c(NC(=O)c2cccn2C)nc2cc(Br)ccc12,"[-0.346117, 0.036776, -0.122604, 0.473782, -0.435718, 0.554207, -0.608296, -0.077152, -0.194947, -0.208071, -0.06483, 0.107259, -0.237196, -0.614193, 0.170053, -0.22141, 0.104284, -0.159671, -0.162979, -0.163477, 0.091754, 0.123022, 0.123022, 0.123022, 0.090288, 0.090288, 0.319699, 0.151217, 0.137153, 0.142633, 0.123092, 0.123092, 0.123092, 0.146867, 0.132116, 0.129942]"
OCCCC(F)(Cl)C(F)(F)Br,"[-0.652023, 0.140007, -0.147017, -0.248628, 0.285366, -0.155619, -0.158485, 0.449214, -0.168404, -0.168404, -0.160867, 0.44456, 0.051922, 0.051922, 0.085253, 0.085253, 0.132973, 0.132973]"
Cc1c(-c2ccc(Br)cc2)ncn1N,"[-0.376898, 0.096895, 0.040804, 0.060439, -0.11424, -0.142783, 0.109972, -0.158749, -0.142783, -0.11424, -0.561437, 0.052944, 0.163861, -0.605412, 0.126379, 0.126379, 0.126379, 0.115199, 0.130927, 0.130927, 0.115199, 0.144548, 0.337845, 0.337845]"
CN(C(=O)c1scnc1C1CC1)c1ccccc1C#N,"[-0.223908, -0.147086, 0.540631, -0.639004, -0.226981, 0.108321, 0.025256, -0.378517, 0.20434, -0.070083, -0.21258, -0.21258, 0.158491, -0.157344, -0.04807, -0.092185, -0.092431, -0.03932, 0.318598, -0.480434, 0.123657, 0.123657, 0.123657, 0.175158, 0.094518, 0.118485, 0.118485, 0.118485, 0.118485, 0.151, 0.127715, 0.128293, 0.14329]"
O([C@@H](C[N@@H+]1[C@@H]2C(C)(C)[C@@](C)(c3c(ccc(O)c3)C2)CC1)C)C,"[-0.317137, 0.219528, -0.125615, -0.023199, 0.069194, 0.142649, -0.378575, -0.40107, 0.098234, -0.378425, 0.024025, 0.013161, -0.116059, -0.255879, 0.328512, -0.587399, -0.274604, -0.227406, -0.202317, -0.031833, -0.413754, -0.132098, 0.05931, 0.117653, 0.123985, 0.301482, 0.104483, 0.123156, 0.120263, 0.109237, 0.123531, 0.119314, 0.116064, 0.12058, 0.117463, 0.116383, 0.113958, 0.13652, 0.475096, 0.126019, 0.110411, 0.117137, 0.098961, 0.115225, 0.103504, 0.123691, 0.125628, 0.138128, 0.124401, 0.091521, 0.106896, 0.090066]"
S(=O)(=O)(N[NH2+]C(c1ccccc1)C[N+]([O-])=O)c1ccc(C)cc1,"[1.166402, -0.572214, -0.568464, -0.444124, -0.074037, 0.078964, 0.007383, -0.146288, -0.085466, -0.083675, -0.089673, -0.125864, -0.23347, 0.650973, -0.422007, -0.391699, -0.144927, -0.065701, -0.147596, 0.201367, -0.387504, -0.153286, -0.063538, 0.332477, 0.363012, 0.341387, 0.128062, 0.1416, 0.112702, 0.109629, 0.11364, 0.130082, 0.206724, 0.182333, 0.138534, 0.135367, 0.127053, 0.134283, 0.131837, 0.132026, 0.133695]"
CC(C)(C)C(=O)CC(C(=O)C(C)(C)C)n1cnc2ccccc12,"[-0.378655, 0.151226, -0.378655, -0.378655, 0.481184, -0.504706, -0.326183, 0.03466, 0.400346, -0.511306, 0.168687, -0.377836, -0.377836, -0.377836, -0.059947, 0.157587, -0.549067, 0.153282, -0.162585, -0.110776, -0.097592, -0.171364, 0.086605, 0.118215, 0.118215, 0.118215, 0.118215, 0.118215, 0.118215, 0.118215, 0.118215, 0.118215, 0.141233, 0.141233, 0.101594, 0.118499, 0.118499, 0.118499, 0.118499, 0.118499, 0.118499, 0.118499, 0.118499, 0.118499, 0.145558, 0.12659, 0.106987, 0.111733, 0.124063]"
C[NH+]1C(c2ccccc2Cl)C(C(=O)NCCO)CC1(C)C(=O)[O-],"[-0.234631, -0.021822, 0.070607, -0.021298, -0.119375, -0.096296, -0.064418, -0.16321, 0.105853, -0.084145, -0.150209, 0.555319, -0.640322, -0.394709, -0.016994, 0.102748, -0.639917, -0.216508, 0.141599, -0.402491, 0.653165, -0.767895, -0.780755, 0.134928, 0.134928, 0.134928, 0.341015, 0.102024, 0.134841, 0.116849, 0.121859, 0.140289, 0.119678, 0.356799, 0.080964, 0.080964, 0.059952, 0.059952, 0.438722, 0.107639, 0.107639, 0.137244, 0.137244, 0.137244]"
NC(=NC(=O)c1ccccc1O)c1ccccc1O,"[-0.597672, 0.512144, -0.668925, 0.597799, -0.646271, -0.189102, -0.073381, -0.152309, -0.042079, -0.261824, 0.342726, -0.544381, -0.161158, -0.080268, -0.144746, -0.040502, -0.256619, 0.323664, -0.500494, 0.353945, 0.353945, 0.103913, 0.110757, 0.110739, 0.145015, 0.46623, 0.104423, 0.112176, 0.110739, 0.148099, 0.463422]"
CCc1cccc2c1N(S(=O)(=O)c1cc(C(N)=O)n(C)c1)CCC2,"[-0.326561, -0.114945, 0.047705, -0.164847, -0.094901, -0.164741, 0.046316, 0.067816, -0.317374, 1.170082, -0.627849, -0.648158, -0.215555, -0.172546, -0.036537, 0.593836, -0.693872, -0.700662, 0.106327, -0.226106, -0.015922, -0.011933, -0.151145, -0.14953, 0.102822, 0.102822, 0.102822, 0.078125, 0.078125, 0.109279, 0.107979, 0.109279, 0.173786, 0.391043, 0.391043, 0.129802, 0.129802, 0.129802, 0.137078, 0.088412, 0.088412, 0.084545, 0.084545, 0.09079, 0.09079]"
COc1ccc(Cl)cc1-n1nc(C(C)=O)c(=O)cc1C,"[-0.137049, -0.200672, 0.194944, -0.196244, -0.118138, 0.140895, -0.142487, -0.205901, 0.022404, 0.111559, -0.223167, -0.021152, 0.557111, -0.488, -0.522813, 0.416249, -0.653948, -0.330018, 0.274585, -0.414462, 0.113865, 0.113865, 0.113865, 0.145345, 0.142259, 0.166294, 0.169349, 0.169349, 0.169349, 0.174403, 0.152788, 0.152788, 0.152788]"
C[NH+](Cc1ccccn1)C1C=CC2(CC1)CCN(C(N)=O)CC2,"[-0.241307, 0.01049, -0.132376, 0.232711, -0.18557, -0.026953, -0.141174, 0.103257, -0.430219, 0.112774, -0.183476, -0.124868, 0.148123, -0.172282, -0.179928, -0.203762, -0.006377, -0.254125, 0.704013, -0.759879, -0.780679, -0.006377, -0.203762, 0.142831, 0.142831, 0.142831, 0.315847, 0.143856, 0.143856, 0.156232, 0.125286, 0.130574, 0.098233, 0.115451, 0.123101, 0.10689, 0.087001, 0.087001, 0.095644, 0.095644, 0.094907, 0.094907, 0.077355, 0.077355, 0.389794, 0.389794, 0.077355, 0.077355, 0.094907, 0.094907]"
CCOc1ccc2c(c1)cc(C(=O)NC(C)C)n2C,"[-0.369809, 0.126005, -0.304424, 0.24227, -0.240376, -0.156953, 0.073862, 0.051292, -0.278593, -0.300095, -0.002124, 0.554485, -0.716734, -0.417901, 0.258632, -0.389162, -0.395016, 0.012175, -0.227023, 0.116503, 0.116503, 0.116503, 0.061321, 0.061321, 0.124008, 0.12437, 0.137231, 0.153433, 0.363979, 0.044518, 0.11612, 0.11612, 0.11612, 0.11612, 0.11612, 0.11612, 0.121028, 0.121028, 0.121028]"
CSc1[nH]c(COc2ccccc2)nc(=O)c1C#N,"[-0.352806, -0.028997, 0.252369, -0.299829, 0.467077, -0.060054, -0.236885, 0.262602, -0.235319, -0.070696, -0.143078, -0.070696, -0.235319, -0.556407, 0.596648, -0.649255, -0.203009, 0.334705, -0.479181, 0.156982, 0.156982, 0.156982, 0.361938, 0.137528, 0.137528, 0.137282, 0.108997, 0.107631, 0.108997, 0.137282]"
COc1ccc(-n2c(Cn3cc[nH+]c3)n[nH]c2=O)cc1OC,"[-0.138082, -0.182881, 0.148826, -0.1995, -0.177845, 0.167245, -0.202661, 0.270614, -0.126783, 0.055896, -0.104198, -0.031438, -0.183553, 0.117028, -0.363457, -0.254917, 0.617295, -0.703124, -0.281807, 0.164743, -0.234964, -0.125485, 0.103909, 0.103909, 0.103909, 0.138719, 0.149125, 0.165554, 0.165554, 0.195412, 0.174611, 0.398777, 0.204759, 0.392374, 0.160711, 0.103909, 0.103909, 0.103909]"
CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O,"[-0.361145, 0.122404, -0.277358, 0.629633, -0.619345, -0.380402, 0.413131, -0.429887, -0.308896, 0.406392, -0.60672, -0.038005, -0.105659, -0.051956, -0.085755, -0.068107, -0.069038, 0.390951, -0.504196, 0.147331, -0.573843, 0.117711, 0.117711, 0.117711, 0.069243, 0.069243, 0.156642, 0.156642, 0.156642, 0.482101, 0.137903, 0.123807, 0.118801, 0.123792, 0.42252]"
[O-]C(=O)CC/C(c1ccc(C)cc1)=C1\C(=O)NC(c2ccc(C)cc2)=C1,"[-0.870204, 0.753896, -0.816358, -0.270666, -0.163007, 0.130699, 0.046863, -0.130326, -0.159901, 0.156078, -0.374455, -0.156956, -0.137019, -0.119166, 0.57264, -0.656204, -0.426644, 0.184734, 0.01914, -0.13195, -0.157945, 0.163672, -0.376636, -0.167941, -0.116176, -0.317719, 0.109587, 0.113941, 0.083674, 0.090619, 0.110131, 0.112427, 0.118096, 0.117274, 0.117569, 0.109828, 0.116251, 0.367825, 0.121314, 0.112424, 0.119953, 0.119436, 0.118886, 0.114822, 0.109513, 0.13798]"
s1c(N(C2=NCCN2)C)nnc1-c1c(C)cccc1,"[0.015622, 0.260071, -0.130176, 0.486825, -0.610044, 0.022695, 0.01802, -0.472679, -0.217003, -0.308729, -0.288581, 0.154601, -0.042062, 0.140499, -0.380356, -0.161293, -0.077366, -0.106991, -0.119528, 0.077107, 0.077107, 0.07227, 0.07227, 0.302904, 0.127367, 0.127367, 0.127367, 0.124256, 0.124256, 0.124256, 0.117997, 0.108123, 0.113657, 0.120168]"
O[C@@H]1C[C@H]2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@@H]([NH3+])CC4)CC3)CC2)CC1,"[-0.691225, 0.270972, -0.229219, -0.012701, 0.125787, -0.383241, -0.050825, -0.03345, -0.043496, 0.093863, -0.393174, 0.148866, -0.468147, -0.199372, -0.153564, -0.186658, -0.148477, -0.152007, -0.152436, -0.174197, -0.201422, 0.440448, 0.024491, 0.084872, 0.081866, 0.051267, 0.107865, 0.106699, 0.111795, 0.050115, 0.059196, 0.055921, 0.121854, 0.118377, 0.118814, 0.074476, 0.392555, 0.401438, 0.38857, 0.088491, 0.094581, 0.077126, 0.077959, 0.078936, 0.075349, 0.074398, 0.072698, 0.071974, 0.070624, 0.075683, 0.070761, 0.07286, 0.075612, 0.081506, 0.084947]"
O=C(CC(c1cccs1)C1CCCCC1=O)c1ccco1,"[-0.582515, 0.446548, -0.284415, 0.01659, -0.003479, -0.171465, -0.119801, -0.205108, 0.041433, -0.123616, -0.144722, -0.135553, -0.106357, -0.262435, 0.526172, -0.567413, 0.052791, -0.135404, -0.204514, 0.082651, -0.160322, 0.123685, 0.123685, 0.07085, 0.130026, 0.127391, 0.159102, 0.113674, 0.083185, 0.083185, 0.077345, 0.077345, 0.078102, 0.078102, 0.117395, 0.117395, 0.168279, 0.164603, 0.147585]"
CC(C)CC(C)(CO)[NH2+]Cc1noc(C(C)(C)C)n1,"[-0.366746, 0.14064, -0.367869, -0.262091, 0.26749, -0.428413, 0.026054, -0.56984, -0.259327, -0.084292, 0.349615, -0.318529, -0.08003, 0.385797, 0.189588, -0.383957, -0.385986, -0.380757, -0.517686, 0.105179, 0.107515, 0.103993, 0.043798, 0.102191, 0.107041, 0.105604, 0.107788, 0.100616, 0.143533, 0.133108, 0.1402, 0.097031, 0.084575, 0.406897, 0.357967, 0.365865, 0.16299, 0.16745, 0.128323, 0.118413, 0.122714, 0.130048, 0.123857, 0.120205, 0.116888, 0.12776, 0.114787]"
CC(C)(C)OC(=O)N1CCC(S(=O)c2nc3ccccc3o2)C1,"[-0.432041, 0.455813, -0.432041, -0.432041, -0.356025, 0.696146, -0.68046, -0.229134, 0.000717, -0.16166, -0.08882, 0.550425, -0.65924, 0.26098, -0.447936, 0.141543, -0.144407, -0.101281, -0.0761, -0.189407, 0.186343, -0.178073, -0.029491, 0.125833, 0.125833, 0.125833, 0.125833, 0.125833, 0.125833, 0.125833, 0.125833, 0.125833, 0.079297, 0.079297, 0.100539, 0.100539, 0.140293, 0.138822, 0.116902, 0.121126, 0.156462, 0.090209, 0.090209]"
ClC(/C=C/C(=O)N(Cc1ccc(C([O-])=O)cc1)CC(C)C)C,"[-0.224285, 0.182592, -0.094553, -0.240623, 0.545547, -0.694027, -0.137449, -0.07371, 0.075166, -0.146763, -0.111049, -0.064137, 0.711852, -0.827689, -0.827444, -0.11591, -0.132203, -0.06903, 0.100683, -0.368233, -0.36522, -0.382216, 0.094892, 0.129338, 0.159154, 0.100524, 0.090523, 0.118161, 0.11257, 0.117659, 0.111226, 0.090405, 0.080855, 0.037685, 0.107638, 0.108593, 0.096247, 0.111085, 0.105218, 0.105808, 0.124734, 0.125998, 0.130389]"
COc1c(C(C)=O)c(O)c2ccc(=O)oc2c1O,"[-0.126232, -0.24, 0.145358, -0.275613, 0.58962, -0.492536, -0.56505, 0.301475, -0.483736, -0.158944, 0.016383, -0.296786, 0.638605, -0.640433, -0.240649, 0.185645, 0.091722, -0.510433, 0.110411, 0.110411, 0.110411, 0.160566, 0.160566, 0.160566, 0.451484, 0.166763, 0.177656, 0.452773]"
P(c1ccc(C([O-])=O)cc1)(c1ccccc1)c1ccccc1,"[0.04366, -0.058527, -0.127128, -0.097117, 0.003011, 0.60626, -0.695799, -0.695232, -0.094639, -0.125673, -0.019592, -0.090754, -0.091989, -0.096576, -0.094617, -0.096064, -0.028443, -0.104669, -0.100403, -0.102654, -0.091856, -0.090487, 0.079963, 0.099006, 0.097903, 0.080746, 0.100701, 0.083551, 0.081937, 0.084514, 0.093382, 0.090693, 0.082068, 0.079173, 0.08862, 0.10703]"
O=C(OCC)N(NC(=O)OCC)c1c(C)cc(C)cc1C,"[-0.651619, 0.661292, -0.277893, 0.126323, -0.358789, -0.1126, -0.384696, 0.720595, -0.633278, -0.322732, 0.12802, -0.363074, 0.009086, 0.111317, -0.367708, -0.238677, 0.17244, -0.372805, -0.238677, 0.111317, -0.367708, 0.072967, 0.072967, 0.118809, 0.118809, 0.118809, 0.337408, 0.071497, 0.071497, 0.118809, 0.118809, 0.118809, 0.120755, 0.120755, 0.120755, 0.115736, 0.118225, 0.118225, 0.118225, 0.115736, 0.120755, 0.120755, 0.120755]"
CCCCCCC1C(C(C)=O)C(=O)CC(C)(O)C1C(C)=O,"[-0.324046, -0.076799, -0.127424, -0.124093, -0.125751, -0.165267, 0.028772, -0.286921, 0.584017, -0.485739, -0.520448, 0.551632, -0.538247, -0.38286, 0.414876, -0.446498, -0.614287, -0.237372, 0.584388, -0.471405, -0.609153, 0.093984, 0.093984, 0.093984, 0.060647, 0.060647, 0.06541, 0.06541, 0.067627, 0.067627, 0.074498, 0.074498, 0.082546, 0.082546, 0.066665, 0.167419, 0.156572, 0.156572, 0.156572, 0.151158, 0.151158, 0.129265, 0.129265, 0.129265, 0.444553, 0.104604, 0.148715, 0.148715, 0.148715]"
O=C([O-])C1CCCC1N1CCN(Cc2ccccc2)C1=O,"[-0.854647, 0.72613, -0.814543, -0.163793, -0.129755, -0.118628, -0.18166, 0.12958, -0.289184, -0.023263, -0.033062, -0.219033, -0.046324, 0.076779, -0.148892, -0.096695, -0.106446, -0.096695, -0.148892, 0.589219, -0.703842, 0.099058, 0.073167, 0.073167, 0.068458, 0.068458, 0.085164, 0.085164, 0.046067, 0.085792, 0.085792, 0.082656, 0.082656, 0.084547, 0.084547, 0.112907, 0.108227, 0.10668, 0.108227, 0.112907]"
Cc1nnc(SCC(=O)[O-])n1C(C1CC1)C1CC1,"[-0.4317, 0.367932, -0.409435, -0.386374, 0.21318, -0.0456, -0.295903, 0.750036, -0.830683, -0.823437, -0.1125, 0.099958, -0.062491, -0.228903, -0.228903, -0.062491, -0.228903, -0.228903, 0.157582, 0.157582, 0.157582, 0.141157, 0.141157, 0.091394, 0.083794, 0.116385, 0.116385, 0.116385, 0.116385, 0.083794, 0.116385, 0.116385, 0.116385, 0.116385]"
Nc1ccccc1CC(C(=O)[O-])c1ccc(F)cc1,"[-0.723552, 0.239673, -0.236731, -0.106496, -0.161692, -0.146305, -0.01077, -0.164359, -0.143192, 0.714446, -0.814826, -0.84352, 0.070541, -0.115442, -0.232956, 0.291742, -0.176409, -0.232956, -0.115442, 0.348027, 0.348027, 0.123346, 0.105045, 0.103395, 0.100434, 0.086483, 0.086483, 0.08865, 0.11512, 0.144059, 0.144059, 0.11512]"
Clc1cc2c(cc1)Oc1c(cccc1)C1N2OC(C[NH+](C)C)C1,"[-0.146523, 0.155416, -0.239757, 0.058024, 0.166057, -0.170485, -0.167931, -0.255651, 0.207269, -0.061394, -0.126116, -0.110215, -0.077912, -0.199962, 0.087221, -0.065966, -0.245568, 0.170724, -0.125364, 0.092774, -0.246906, -0.254177, -0.240501, 0.142686, 0.148126, 0.13379, 0.126899, 0.111524, 0.113396, 0.141889, 0.073322, 0.099859, 0.124204, 0.126219, 0.33688, 0.142395, 0.141349, 0.151273, 0.15805, 0.142769, 0.147811, 0.114749, 0.119751]"
Cn1nc(Oc2ccc3c(c2)OCO3)c(=O)n(C)c1=O,"[-0.240576, 0.047967, -0.295347, 0.241482, -0.233698, 0.239435, -0.219099, -0.17624, 0.146326, 0.182353, -0.301498, -0.270805, 0.227872, -0.276066, 0.44346, -0.553336, -0.135498, -0.208124, 0.551553, -0.624786, 0.132668, 0.132668, 0.132668, 0.145284, 0.152695, 0.180116, 0.088487, 0.088487, 0.133851, 0.133851, 0.133851]"
O(c1c(C[NH2+][C@H]2[C@@H](Cc3ccccc3)[N@H+]3CC[C@@H]2CC3)cccc1)C,"[-0.205151, 0.221373, -0.064351, -0.044587, -0.230776, 0.055371, 0.078199, -0.265322, 0.100112, -0.152718, -0.088837, -0.106725, -0.088429, -0.166124, -0.038251, -0.040668, -0.18096, -0.039025, -0.168207, -0.029041, -0.118484, -0.138601, -0.058576, -0.239514, -0.133491, 0.134631, 0.13399, 0.327952, 0.344941, 0.135083, 0.121457, 0.126665, 0.147615, 0.120934, 0.10772, 0.106794, 0.109655, 0.122382, 0.302768, 0.122726, 0.117068, 0.108644, 0.106835, 0.10742, 0.103051, 0.102968, 0.122267, 0.114304, 0.123285, 0.109347, 0.110278, 0.128733, 0.114288, 0.105246, 0.103733]"
Cc1ccc(S(=O)(=O)C2(C(=O)OCCO)CCC2)cc1,"[-0.387101, 0.202605, -0.15013, -0.06659, -0.130448, 1.066437, -0.63946, -0.63946, -0.138487, 0.610372, -0.573854, -0.268322, 0.034384, 0.103474, -0.635654, -0.163326, -0.119836, -0.163326, -0.06659, -0.15013, 0.130347, 0.130347, 0.130347, 0.133195, 0.130968, 0.088196, 0.088196, 0.059548, 0.059548, 0.44855, 0.107706, 0.107706, 0.090609, 0.090609, 0.107706, 0.107706, 0.130968, 0.133195]"
Cc1csc(Sc2ccc(N)c3nonc23)n1,"[-0.391341, 0.299893, -0.289434, 0.091503, 0.123595, -0.032156, -0.011406, -0.060782, -0.164998, 0.273908, -0.768468, 0.065666, -0.252253, 0.113597, -0.236859, 0.109672, -0.463484, 0.133466, 0.133466, 0.133466, 0.195913, 0.14766, 0.151223, 0.349077, 0.349077]"
S=C(NC)C1(c2cnccc2)/C(=C/C=O)CCCC1,"[-0.707368, 0.312324, -0.195776, -0.184876, 0.004322, 0.040308, 0.061848, -0.428463, 0.103425, -0.132735, -0.071137, 0.156077, -0.284267, 0.402971, -0.55096, -0.192502, -0.117911, -0.120323, -0.175397, 0.357258, 0.116738, 0.132118, 0.109122, 0.087204, 0.092706, 0.128581, 0.12351, 0.129216, 0.063071, 0.111832, 0.118747, 0.0874, 0.07048, 0.084212, 0.071219, 0.103347, 0.093679]"
Brc1ccc(C(=O)C[N+]23CC(O)C(CC2)CC3)cc1,"[-0.122034, 0.136686, -0.144594, -0.055286, -0.061555, 0.467863, -0.4961, -0.237671, 0.18428, -0.153673, 0.231064, -0.640397, -0.0571, -0.17803, -0.058549, -0.166108, -0.057624, -0.068904, -0.144104, 0.142362, 0.116384, 0.181511, 0.180386, 0.137888, 0.147872, 0.062337, 0.424565, 0.083393, 0.101284, 0.10551, 0.106888, 0.125755, 0.096061, 0.095544, 0.121106, 0.107767, 0.144752, 0.140471]"
CC(C)(C)OC(=O)N1CCC(C(O)c2ncco2)CC1,"[-0.431217, 0.455362, -0.431217, -0.431217, -0.359297, 0.69277, -0.682411, -0.241507, -0.008497, -0.178248, -0.025195, 0.13395, -0.603661, 0.328237, -0.499331, -0.045815, -0.001497, -0.167225, -0.178248, -0.008497, 0.125083, 0.125083, 0.125083, 0.125083, 0.125083, 0.125083, 0.125083, 0.125083, 0.125083, 0.078255, 0.078255, 0.088403, 0.088403, 0.068504, 0.077056, 0.442893, 0.147484, 0.154441, 0.088403, 0.088403, 0.078255, 0.078255]"
COC(=O)C1CC(OCc2ccc(OC)cc2)C(OC)O1,"[-0.128032, -0.238221, 0.576259, -0.612475, 0.09174, -0.249234, 0.119544, -0.333544, 0.0313, 0.020038, -0.114009, -0.230047, 0.262005, -0.255572, -0.127586, -0.230047, -0.114009, 0.296088, -0.327031, -0.12367, -0.374395, 0.116457, 0.116457, 0.116457, 0.106448, 0.120351, 0.120351, 0.067453, 0.075181, 0.075181, 0.112392, 0.130169, 0.105506, 0.105506, 0.105506, 0.130169, 0.112392, 0.04963, 0.098432, 0.098432, 0.098432]"
CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2,"[-0.354639, 0.063613, -0.354639, 0.240042, -0.647077, -0.217299, -0.120477, -0.123462, -0.118273, -0.203421, 0.21672, -0.366575, 0.025764, 0.103106, -0.20113, 0.615003, -0.619664, -0.332699, 0.000963, 0.099341, 0.099341, 0.099341, 0.049328, 0.099341, 0.099341, 0.099341, 0.015462, 0.42246, 0.0825, 0.0825, 0.068293, 0.068293, 0.071221, 0.071221, 0.068786, 0.068786, 0.090486, 0.090486, 0.062436, 0.100792, 0.100792, 0.142126, 0.142126]"
ClC1(Cl)[C@](C(=O)NCCOc2ccccc2)(CC)[C@@H]1C,"[-0.119176, 0.166289, -0.119176, -0.089441, 0.553378, -0.698245, -0.385344, -0.008337, 0.034416, -0.277008, 0.265964, -0.238065, -0.071891, -0.145621, -0.071891, -0.238065, -0.101333, -0.317654, -0.054378, -0.326995, 0.356539, 0.08267, 0.08267, 0.078072, 0.078072, 0.130517, 0.106911, 0.104861, 0.106911, 0.130517, 0.087603, 0.087603, 0.109682, 0.109682, 0.109682, 0.119785, 0.120265, 0.120265, 0.120265]"
P(=O)(c1c(OC)cccc1)(c1ccccc1)c1ccccc1,"[0.859637, -0.674422, -0.260851, 0.273146, -0.175657, -0.121486, -0.238262, -0.040266, -0.129599, -0.035926, -0.131039, -0.059923, -0.095773, -0.084506, -0.093982, -0.081447, -0.153035, -0.058263, -0.092816, -0.078008, -0.089603, -0.081546, 0.108546, 0.09299, 0.086469, 0.106884, 0.095245, 0.095181, 0.098681, 0.111249, 0.094322, 0.090378, 0.08925, 0.088205, 0.112677, 0.095224, 0.092785, 0.093184, 0.092355]"
O=c1n(COCC)c(C)c(CNc2ncccn2)c(=O)[nH]1,"[-0.674475, 0.666259, -0.213837, 0.135103, -0.318088, 0.118776, -0.366019, 0.303138, -0.414438, -0.243643, 0.034035, -0.402879, 0.54853, -0.533887, 0.176719, -0.260749, 0.176719, -0.533887, 0.58242, -0.654429, -0.468967, 0.099033, 0.099033, 0.056335, 0.056335, 0.115518, 0.115518, 0.115518, 0.154175, 0.154175, 0.154175, 0.075158, 0.075158, 0.337916, 0.099005, 0.135854, 0.099005, 0.401691]"
Cc1ccc(Br)c(C([NH3+])C2CC2)c1F,"[-0.35827, 0.054551, -0.115905, -0.155996, 0.070452, -0.086784, -0.122708, 0.15584, -0.461514, -0.076747, -0.220339, -0.227467, 0.198854, -0.134661, 0.125793, 0.125793, 0.125793, 0.133999, 0.133238, 0.111866, 0.387796, 0.387796, 0.387796, 0.083147, 0.119419, 0.119419, 0.119419, 0.119419]"
CCc1c(N)c(=O)n(Cc2ccccc2Br)n1C,"[-0.319642, -0.12095, 0.055689, 0.007204, -0.670486, 0.41267, -0.666652, -0.110056, -0.06802, 0.035761, -0.133212, -0.092351, -0.082836, -0.138696, 0.060659, -0.128477, -0.038953, -0.246952, 0.106683, 0.106683, 0.106683, 0.102065, 0.102065, 0.338485, 0.338485, 0.109411, 0.109411, 0.122633, 0.113017, 0.115645, 0.12753, 0.115502, 0.115502, 0.115502]"
CN(c1nccs1)S(=O)(=O)C=Cc1ccccc1,"[-0.192206, -0.302633, 0.281021, -0.44445, 0.047083, -0.209695, 0.042315, 1.213924, -0.641116, -0.641116, -0.344607, 0.023794, 0.076665, -0.126873, -0.099285, -0.079573, -0.099285, -0.126873, 0.121518, 0.121518, 0.121518, 0.127383, 0.185337, 0.211958, 0.139565, 0.12337, 0.116376, 0.114624, 0.116376, 0.12337]"
Cc1nc(-c2ccccc2Cl)sc1C(N)=[NH2+],"[-0.402824, 0.299211, -0.43915, 0.183261, -0.039564, -0.100441, -0.09828, -0.059746, -0.155202, 0.125693, -0.121664, 0.096621, -0.233554, 0.58184, -0.622725, -0.615047, 0.142623, 0.142623, 0.142623, 0.13332, 0.121214, 0.123046, 0.140677, 0.414512, 0.414512, 0.413212, 0.413212]"
Cc1cc2c(c(C)c1Br)C(=O)C(=O)N2,"[-0.38483, 0.193159, -0.259166, 0.245101, -0.218039, 0.184757, -0.377644, -0.057238, -0.107356, 0.361468, -0.454095, 0.489627, -0.570441, -0.414654, 0.133955, 0.133955, 0.133955, 0.158701, 0.132605, 0.132605, 0.132605, 0.410969]"
OC1CCCCC1[NH2+]Cc1sccc1Br,"[-0.635481, 0.212756, -0.206847, -0.119048, -0.115846, -0.191587, 0.073375, -0.211299, -0.033626, -0.072393, 0.098596, -0.15814, -0.16155, 0.042264, -0.080701, 0.443209, 0.049844, 0.091347, 0.091347, 0.074316, 0.074316, 0.077662, 0.077662, 0.088078, 0.088078, 0.094457, 0.351372, 0.351372, 0.137639, 0.137639, 0.179219, 0.151966]"
Clc1ccc(C(=O)c2n(C)c(CC([O-])=O)cc2SC)cc1,"[-0.146477, 0.164304, -0.155126, -0.092306, -0.032925, 0.405112, -0.58316, -0.085848, 0.024673, -0.222111, 0.202163, -0.343572, 0.762891, -0.837657, -0.830934, -0.319465, 0.001539, -0.065789, -0.348171, -0.087683, -0.155436, 0.140085, 0.124543, 0.114238, 0.131306, 0.124368, 0.130079, 0.135027, 0.1518, 0.156565, 0.138193, 0.136417, 0.12332, 0.140036]"
O1C(O)C2(O)C(C3(C)C(C(C)(C)CCC3)CC2)C1OC,"[-0.438268, 0.353776, -0.64448, 0.244815, -0.635997, -0.211579, 0.157627, -0.387971, -0.077692, 0.201598, -0.381482, -0.38897, -0.17831, -0.117028, -0.180738, -0.153155, -0.222714, 0.346415, -0.320708, -0.127328, 0.049877, 0.44012, 0.41844, 0.095421, 0.109507, 0.106653, 0.107681, 0.058725, 0.107968, 0.102375, 0.102075, 0.108767, 0.100925, 0.106382, 0.072784, 0.076278, 0.070889, 0.068329, 0.078107, 0.080518, 0.089877, 0.07927, 0.106443, 0.094017, 0.037991, 0.09414, 0.089147, 0.109484]"
CCC(=O)Oc1ccc2c(c1)OC1(OC(C)=O)OC(C)CC1=C2C,"[-0.308819, -0.243405, 0.675367, -0.574953, -0.310703, 0.289008, -0.233351, -0.085112, -0.089351, 0.263777, -0.309894, -0.345493, 0.59815, -0.408392, 0.757577, -0.516643, -0.618904, -0.410819, 0.282167, -0.408341, -0.213959, -0.139606, 0.11915, -0.36372, 0.108393, 0.108393, 0.108393, 0.135915, 0.135915, 0.140207, 0.124538, 0.17198, 0.171833, 0.171833, 0.171833, 0.050059, 0.1249, 0.1249, 0.1249, 0.116536, 0.116536, 0.129735, 0.129735, 0.129735]"
CC(c1ccccc1)n1nc(C(C)(C)C)c2c1CCCC2[NH3+],"[-0.389424, 0.117797, 0.040034, -0.134821, -0.091097, -0.105281, -0.095421, -0.142583, 0.067023, -0.423551, 0.107588, 0.225213, -0.388102, -0.373637, -0.385704, -0.205611, 0.11992, -0.180503, -0.102572, -0.187132, 0.19763, -0.458835, 0.126747, 0.126747, 0.126747, 0.084624, 0.109166, 0.107201, 0.107084, 0.107201, 0.109166, 0.113223, 0.113223, 0.113223, 0.113223, 0.113223, 0.113223, 0.113223, 0.113223, 0.113223, 0.094984, 0.094984, 0.081266, 0.081266, 0.09761, 0.09761, 0.082181, 0.378495, 0.378495, 0.378495]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C=C2)cc(C)c(=O)[nH]1,"[-0.67717, 0.665985, -0.175925, 0.291988, -0.353846, 0.099327, 0.071005, -0.634018, 0.189531, -0.63144, -0.122364, -0.204375, 0.034965, -0.080245, -0.343855, 0.565101, -0.649505, -0.473105, 0.072666, 0.063863, 0.07266, 0.07266, 0.4415, 0.071827, 0.441487, 0.12223, 0.139073, 0.146206, 0.124414, 0.124414, 0.124414, 0.410532]"
COCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,"[-0.132992, -0.30674, 0.029475, 0.003396, -0.389806, 0.581553, -0.683875, -0.153614, -0.027877, -0.021315, -0.222256, 0.44101, -0.667359, -0.051154, -0.022019, -0.042001, -0.113862, -0.129343, -0.078278, -0.195039, 0.122163, 0.027856, -0.222011, 0.094474, 0.094474, 0.094474, 0.065672, 0.065672, 0.08526, 0.08526, 0.350798, 0.142915, 0.125134, 0.125134, 0.125134, 0.094163, 0.106263, 0.10856, 0.128696, 0.120667, 0.120667, 0.120667]"
CCC([NH3+])c1c(C)nc2ccc(Br)cn12,"[-0.319286, -0.152606, 0.167232, -0.475467, -0.084392, 0.243238, -0.387592, -0.613089, 0.294478, -0.163984, -0.117269, 0.060968, -0.102846, -0.067648, 0.035496, 0.106584, 0.106584, 0.106584, 0.097922, 0.097922, 0.113212, 0.394455, 0.394455, 0.394455, 0.136586, 0.136586, 0.136586, 0.159609, 0.144639, 0.156584]"
O=c1n([C@@H]2O[C@@H]([C@H](O)C)[C@H](N=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.685167, 0.676006, -0.213469, 0.316669, -0.355258, 0.068705, 0.24968, -0.649728, -0.415705, 0.117575, -0.323605, 0.404827, -0.26295, -0.284165, 0.043421, -0.082306, -0.343372, 0.566832, -0.658351, -0.470524, 0.071072, 0.088543, 0.060292, 0.437222, 0.121135, 0.122896, 0.12571, 0.097031, 0.132461, 0.139239, 0.132692, 0.133799, 0.118426, 0.120111, 0.400255]"
OCCNc1c(F)c(F)nc(N2CCCCC2)c1F,"[-0.649479, 0.104294, -0.007213, -0.333605, 0.096302, -0.004854, -0.115346, 0.322302, -0.153975, -0.570158, 0.238127, -0.151765, -0.013482, -0.145165, -0.116277, -0.145165, -0.013482, 0.007243, -0.118358, 0.456175, 0.05943, 0.05943, 0.070566, 0.070566, 0.3347, 0.066167, 0.066167, 0.080288, 0.080288, 0.066684, 0.066684, 0.080288, 0.080288, 0.066167, 0.066167]"
CC1(C([NH3+])Cc2ccccc2Br)CC1,"[-0.390447, 0.127571, 0.148383, -0.475038, -0.238489, 0.072335, -0.131077, -0.096727, -0.08483, -0.143977, 0.052751, -0.132022, -0.262516, -0.262516, 0.118224, 0.118224, 0.118224, 0.093317, 0.396854, 0.396854, 0.396854, 0.110711, 0.110711, 0.113857, 0.113173, 0.113528, 0.127669, 0.122099, 0.122099, 0.122099, 0.122099]"
CCN1C(=[NH2+])[C@@H](c2ccc(Cl)c(Cl)c2)N=C1C,"[-0.360139, 0.024574, -0.17281, 0.432863, -0.548575, 0.010096, 0.078926, -0.125129, -0.134363, 0.089698, -0.107793, 0.097297, -0.107419, -0.192264, -0.530623, 0.445381, -0.443205, 0.121375, 0.121375, 0.121375, 0.112995, 0.112995, 0.410286, 0.410286, 0.175325, 0.134991, 0.150428, 0.168029, 0.168007, 0.168007, 0.168007]"
O=C1NN=C(CCc2ccc(-n3cncc3)cc2)CC1,"[-0.704003, 0.594347, -0.253295, -0.343469, 0.265067, -0.209032, -0.162733, 0.105854, -0.133543, -0.171992, 0.158629, -0.009957, 0.114869, -0.533596, -0.035458, -0.112124, -0.171992, -0.133543, -0.186484, -0.253118, 0.363207, 0.097198, 0.097198, 0.090671, 0.090671, 0.119188, 0.132737, 0.141726, 0.128031, 0.152876, 0.132737, 0.119188, 0.120088, 0.120088, 0.134986, 0.134986]"
CC(C)(C)Nc1oc(C2CC2c2ccccc2)nc1C#N,"[-0.422036, 0.412424, -0.422036, -0.422036, -0.41307, 0.381368, -0.220905, 0.397165, -0.133205, -0.236361, -0.049819, 0.086414, -0.156154, -0.097035, -0.114862, -0.097035, -0.156154, -0.494184, -0.090764, 0.343447, -0.597418, 0.122918, 0.122918, 0.122918, 0.122918, 0.122918, 0.122918, 0.122918, 0.122918, 0.122918, 0.360146, 0.135226, 0.131151, 0.131151, 0.096649, 0.111639, 0.107293, 0.103803, 0.107293, 0.111639]"
CN(C(=O)NC1CCCc2c1cnn2CCO)c1ccccc1F,"[-0.220604, -0.204285, 0.646794, -0.726924, -0.465222, 0.17555, -0.186613, -0.10631, -0.178929, 0.094284, -0.123637, -0.0388, -0.456742, 0.134375, -0.090556, 0.112537, -0.631623, 0.061248, -0.151677, -0.113111, -0.069422, -0.223917, 0.213223, -0.141704, 0.130476, 0.118019, 0.104222, 0.333703, 0.063856, 0.086931, 0.091453, 0.078451, 0.082059, 0.100368, 0.094926, 0.133151, 0.106084, 0.099729, 0.054781, 0.060181, 0.444635, 0.132656, 0.113909, 0.115689, 0.146787]"
[NH3+]CC(Cc1c(F)ccc(Br)c1F)C(=O)[O-],"[-0.44007, 0.038949, -0.146008, -0.156648, -0.114452, 0.263407, -0.139064, -0.226882, -0.088745, -0.031056, -0.103871, 0.209527, -0.133069, 0.710618, -0.8077, -0.833505, 0.39384, 0.39384, 0.39384, 0.106522, 0.106522, 0.10216, 0.101223, 0.101223, 0.156309, 0.143091]"
C[NH2+]Cc1c(C)noc1-c1c(C)cc(OC)cc1OC,"[-0.209116, -0.139024, -0.01534, -0.170892, 0.259878, -0.396498, -0.367633, -0.072883, 0.213737, -0.219492, 0.197405, -0.37625, -0.346364, 0.316067, -0.233901, -0.129182, -0.381864, 0.269215, -0.211872, -0.131666, 0.131175, 0.131175, 0.131175, 0.358293, 0.358293, 0.128916, 0.128916, 0.150407, 0.150407, 0.150407, 0.127023, 0.127023, 0.127023, 0.133808, 0.1086, 0.1086, 0.1086, 0.152098, 0.111245, 0.111245, 0.111245]"
O=c1onc(-c2cccs2)n1CC1(CO)COC1,"[-0.604814, 0.65809, -0.146917, -0.315215, 0.286237, -0.092394, -0.121183, -0.111122, -0.166503, 0.114841, -0.193361, -0.068822, 0.026572, 0.071736, -0.603812, 0.011053, -0.369421, 0.011053, 0.16639, 0.143019, 0.178343, 0.122241, 0.122241, 0.069384, 0.069384, 0.429829, 0.078288, 0.078288, 0.078288, 0.078288]"
O=S(=O)(NC(O)C(Cl)(Cl)Cl)c1ccccc1,"[-0.645173, 1.228488, -0.645173, -0.61231, 0.32289, -0.597647, 0.241053, -0.123279, -0.123279, -0.123279, -0.118494, -0.071662, -0.088671, -0.056949, -0.088671, -0.071662, 0.368941, 0.114707, 0.465787, 0.123762, 0.127346, 0.122168, 0.127346, 0.123762]"
CCCCC(C)Nc1nc(C#N)c(C#N)nc1Cl,"[-0.331447, -0.072309, -0.120603, -0.189721, 0.197615, -0.388041, -0.396718, 0.325114, -0.361532, 0.16113, 0.280023, -0.401727, 0.115939, 0.280064, -0.426467, -0.311748, 0.197749, -0.035049, 0.096882, 0.096882, 0.096882, 0.063621, 0.063621, 0.06941, 0.06941, 0.081606, 0.081606, 0.047646, 0.120101, 0.120101, 0.120101, 0.349857]"
NC1=NC(c2ccccn2)n2c(nc(=O)c3ccccc23)N1,"[-0.709983, 0.628465, -0.693951, 0.219404, 0.172973, -0.182132, -0.025231, -0.147127, 0.104001, -0.38263, -0.213337, 0.557292, -0.666907, 0.595067, -0.690729, -0.146882, -0.064862, -0.11615, -0.04315, -0.190509, 0.206054, -0.464191, 0.390352, 0.390352, 0.093529, 0.143048, 0.123005, 0.126942, 0.092414, 0.116726, 0.119963, 0.122685, 0.135732, 0.399767]"
S1c2c(cccc2)NC(=O)/C1=C/C(=O)N1CCCC1,"[0.022821, -0.043028, 0.194241, -0.189717, -0.091141, -0.102815, -0.124178, -0.379543, 0.568588, -0.650189, -0.058707, -0.245958, 0.542704, -0.696147, -0.147257, -0.014242, -0.136728, -0.136728, -0.014242, 0.147062, 0.115528, 0.113658, 0.130323, 0.380896, 0.158598, 0.07795, 0.07795, 0.086099, 0.086099, 0.086099, 0.086099, 0.07795, 0.07795]"
COc1cncc(N2CC[NH+](C3Cc4ccccc4C3O)CC2)n1,"[-0.128563, -0.254648, 0.391532, -0.141163, -0.29576, -0.086113, 0.333271, -0.150832, -0.052813, -0.06561, -0.03848, 0.046317, -0.235548, 0.07935, -0.152734, -0.092734, -0.105873, -0.125285, -0.043912, 0.182125, -0.640882, -0.06561, -0.052813, -0.519508, 0.114864, 0.114864, 0.114864, 0.121693, 0.130941, 0.106138, 0.106138, 0.131579, 0.131579, 0.336283, 0.110402, 0.121248, 0.121248, 0.118985, 0.105261, 0.106208, 0.115634, 0.083025, 0.449895, 0.131579, 0.131579, 0.106138, 0.106138]"
[NH3+]Cc1nsc(-c2cccc(Br)c2)n1,"[-0.427535, -0.044684, 0.38583, -0.454536, 0.185976, 0.174427, 0.04701, -0.095036, -0.070065, -0.118883, 0.120343, -0.128004, -0.171272, -0.445845, 0.402534, 0.402534, 0.402534, 0.149258, 0.149258, 0.114592, 0.131157, 0.138464, 0.151943]"
COc1ccc(C=C(C)C[NH2+][C@H]2CCN(C(C)C)C2=O)cc1,"[-0.12924, -0.252383, 0.260515, -0.232681, -0.114422, 0.075238, -0.205618, 0.107379, -0.375515, -0.066803, -0.203684, 0.027928, -0.200406, -0.015196, -0.152271, 0.220447, -0.392738, -0.392738, 0.469639, -0.656346, -0.114422, -0.232681, 0.105774, 0.105774, 0.105774, 0.129851, 0.116222, 0.114206, 0.124141, 0.124141, 0.124141, 0.125072, 0.125072, 0.347745, 0.347745, 0.142674, 0.120376, 0.120376, 0.086147, 0.086147, 0.05553, 0.120502, 0.120502, 0.120502, 0.120502, 0.120502, 0.120502, 0.116222, 0.129851]"
Cc1cnc(=O)n(Cc2nc(N)ccc2Cl)c1,"[-0.363345, 0.031042, 0.163144, -0.560033, 0.640815, -0.691448, -0.087515, -0.092414, 0.196613, -0.504742, 0.458306, -0.835537, -0.210991, -0.075583, 0.048212, -0.091424, 0.019535, 0.125963, 0.125963, 0.125963, 0.121576, 0.134982, 0.134982, 0.363185, 0.363185, 0.153711, 0.147346, 0.15851]"
COC(=O)n1ccc(C(=O)Nc2ccc(OC)cc2)n1,"[-0.125965, -0.244116, 0.686646, -0.588334, 0.031833, -0.017425, -0.223365, 0.076317, 0.533239, -0.626227, -0.388661, 0.216005, -0.168912, -0.216888, 0.253288, -0.253498, -0.127254, -0.216888, -0.168912, -0.361821, 0.123451, 0.123451, 0.123451, 0.1722, 0.184335, 0.354003, 0.134079, 0.132645, 0.105532, 0.105532, 0.105532, 0.132645, 0.134079]"
COc1cc(Br)c(OC)c2c1CC(C)[NH2+]C2C,"[-0.131003, -0.206695, 0.216252, -0.277223, 0.02216, -0.08693, 0.134112, -0.251776, -0.130013, -0.079132, -0.025596, -0.218913, 0.207405, -0.399725, -0.292995, 0.188261, -0.402216, 0.113993, 0.104883, 0.107975, 0.145851, 0.090156, 0.109068, 0.102636, 0.112799, 0.109659, 0.087009, 0.134674, 0.121753, 0.132017, 0.391416, 0.383511, 0.093311, 0.13866, 0.122632, 0.132022]"
Cc1ccc(S(=O)(=O)n2ccn(C(=O)CC3CCCC3)c2=O)cc1,"[-0.387564, 0.207355, -0.15364, -0.053866, -0.15053, 1.175103, -0.566948, -0.566948, -0.323082, -0.050599, -0.101906, -0.194231, 0.612644, -0.571829, -0.33145, 0.063846, -0.159875, -0.115127, -0.115127, -0.159875, 0.639623, -0.624175, -0.053866, -0.15364, 0.130667, 0.130667, 0.130667, 0.135152, 0.128165, 0.168549, 0.175595, 0.143614, 0.143614, 0.051087, 0.071625, 0.071625, 0.062029, 0.062029, 0.062029, 0.062029, 0.071625, 0.071625, 0.128165, 0.135152]"
S=C1N(c2ccccc2)N[C@](CCc2ccccc2)(C)N1,"[-0.740922, 0.408702, -0.063223, 0.155953, -0.17624, -0.082199, -0.101523, -0.082199, -0.17624, -0.4029, 0.417671, -0.231033, -0.158766, 0.10686, -0.162598, -0.098521, -0.118404, -0.098521, -0.162598, -0.442378, -0.384138, 0.121099, 0.112273, 0.109466, 0.112273, 0.121099, 0.297244, 0.105418, 0.105418, 0.0899, 0.0899, 0.11203, 0.104858, 0.105293, 0.104858, 0.11203, 0.133363, 0.133363, 0.133363, 0.389971]"
CC(Sc1ccccc1F)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,"[-0.34149, -0.046261, -0.213356, -0.049878, -0.093832, -0.118171, -0.056822, -0.228572, 0.266823, -0.157794, 0.48025, -0.538325, -0.42589, 0.455138, -0.589815, -0.154166, -0.225886, 0.606695, -0.634717, -0.184334, -0.201555, 0.523204, -0.578935, 0.118155, 0.118479, 0.123041, 0.105428, 0.118118, 0.115921, 0.118814, 0.152635, 0.392041, 0.370271, 0.134731, 0.137948, 0.136861, 0.122121, 0.120292, 0.122833]"
COC1C=CCC(C#N)(c2ccccc2)C1(C#N)C#N,"[-0.127432, -0.281713, 0.15655, -0.198114, -0.063706, -0.188566, 0.06015, 0.27791, -0.446312, 0.03859, -0.139437, -0.078536, -0.09255, -0.078536, -0.139437, -0.002095, 0.285801, -0.40156, 0.285801, -0.40156, 0.104519, 0.104519, 0.104519, 0.099207, 0.138056, 0.126276, 0.134122, 0.134122, 0.124566, 0.113216, 0.113851, 0.113216, 0.124566]"
O=C1C(c2cc(OC)c(OC)cc2)=C(N)N(c2ccccc2)C1C,"[-0.663571, 0.389501, -0.328662, 0.117065, -0.269858, 0.157266, -0.243367, -0.123086, 0.133781, -0.198501, -0.134971, -0.214005, -0.161971, 0.407162, -0.6135, -0.248664, 0.183681, -0.178688, -0.081517, -0.113555, -0.083071, -0.179454, 0.066004, -0.363211, 0.127238, 0.100869, 0.095229, 0.093072, 0.100934, 0.099909, 0.111768, 0.126466, 0.113801, 0.37519, 0.380396, 0.122823, 0.111178, 0.109128, 0.110586, 0.126534, 0.087369, 0.116825, 0.115807, 0.120068]"
O=C(Oc1occ(OC(=O)c2ccccc2)c(=O)c1)c1ccccc1,"[-0.529275, 0.618345, -0.291207, 0.487253, -0.142274, 0.04392, 0.049469, -0.241995, 0.608113, -0.564319, -0.078884, -0.090399, -0.095869, -0.065595, -0.094985, -0.087322, 0.436909, -0.616323, -0.42684, -0.087422, -0.083714, -0.093923, -0.061395, -0.095041, -0.08377, 0.172769, 0.121406, 0.119719, 0.117162, 0.119892, 0.11561, 0.208366, 0.123018, 0.12046, 0.119897, 0.120729, 0.127516]"
CCN(C(=O)c1sc(C)nc1C)c1ccc(Br)cn1,"[-0.354781, 0.025489, -0.219133, 0.55531, -0.605139, -0.246193, 0.060922, 0.294211, -0.407059, -0.485305, 0.296837, -0.392433, 0.34592, -0.202486, -0.067024, 0.049608, -0.123246, 0.061272, -0.399645, 0.112979, 0.112979, 0.112979, 0.091002, 0.091002, 0.152647, 0.152647, 0.152647, 0.138023, 0.138023, 0.138023, 0.158125, 0.148005, 0.113792]"
O1c2c(cc(C#N)cc2)[C@H](N(c2ccccc2)CC#N)[C@@H](O)C1(C)C,"[-0.287024, 0.257403, -0.077201, -0.112933, 4.7e-05, 0.336107, -0.556589, -0.081143, -0.204338, 0.030339, -0.198102, 0.181148, -0.20501, -0.083949, -0.137195, -0.083949, -0.20501, -0.10387, 0.370311, -0.533423, 0.116183, -0.561476, 0.324345, -0.426663, -0.426663, 0.136032, 0.132651, 0.149094, 0.098151, 0.126239, 0.107382, 0.105773, 0.107382, 0.126239, 0.152732, 0.152732, 0.072012, 0.420279, 0.130326, 0.130326, 0.130326, 0.130326, 0.130326, 0.130326]"
Cn1cc(C(=O)Nc2ccccc2C(=O)[O-])c(Br)n1,"[-0.264649, 0.258772, -0.069248, -0.202748, 0.608954, -0.681352, -0.404118, 0.228601, -0.19652, -0.058716, -0.125103, -0.079335, -0.166156, 0.693752, -0.765677, -0.814916, 0.153839, -0.047041, -0.422519, 0.13873, 0.13873, 0.13873, 0.180049, 0.307843, 0.115402, 0.111558, 0.112008, 0.111127]"
CCn1c2ccccc2n2c(=O)c(Cl)c(C)c(C#N)c12,"[-0.358393, 0.031144, -0.067639, 0.092128, -0.16886, -0.082614, -0.102317, -0.15307, 0.118405, -0.145234, 0.492798, -0.611399, -0.120004, -0.089184, 0.174717, -0.381289, -0.200126, 0.341474, -0.539363, 0.262357, 0.120509, 0.120509, 0.120509, 0.099456, 0.099456, 0.139984, 0.120178, 0.120387, 0.135685, 0.143266, 0.143266, 0.143266]"
O=C1c2ccccc2C2(O)Nc3[nH]c(=O)[nH]c(=O)c3C12O,"[-0.526185, 0.392784, -0.07595, -0.069807, -0.093364, -0.055078, -0.110446, -0.029924, 0.376913, -0.58055, -0.440703, 0.443037, -0.434525, 0.737582, -0.707711, -0.501055, 0.597453, -0.683637, -0.408722, 0.172038, -0.595631, 0.122133, 0.122366, 0.122169, 0.137449, 0.463619, 0.392219, 0.407484, 0.396314, 0.429728]"
CC(C)(NS(N)(=O)=O)c1ccc2c(c1)OCCO2,"[-0.419613, 0.353513, -0.419613, -0.617609, 1.414542, -0.847049, -0.688326, -0.688326, 0.027788, -0.133102, -0.195783, 0.138262, 0.146428, -0.24382, -0.273565, 0.02035, 0.01967, -0.273462, 0.122622, 0.122622, 0.122622, 0.122622, 0.122622, 0.122622, 0.355577, 0.415606, 0.415606, 0.106683, 0.135713, 0.139507, 0.093823, 0.093823, 0.093823, 0.093823]"
CCC(O)c1ccc(N(C)C)nc1S(N)(=O)=O,"[-0.322446, -0.13485, 0.218297, -0.666169, -0.041643, -0.052288, -0.206059, 0.335528, -0.094482, -0.226069, -0.226069, -0.404021, 0.011697, 1.244945, -0.802691, -0.63339, -0.63339, 0.103563, 0.103563, 0.103563, 0.084654, 0.084654, 0.03303, 0.390581, 0.131583, 0.138947, 0.108332, 0.108332, 0.108332, 0.108332, 0.108332, 0.108332, 0.404485, 0.404485]"
CC(C)Oc1c(N(C)CCO)c2cc(Cl)ccc2oc1=O,"[-0.402548, 0.292066, -0.402548, -0.283287, -0.038908, 0.125477, -0.088562, -0.225439, -0.088251, 0.109686, -0.630185, -0.072475, -0.16671, 0.142257, -0.138092, -0.123735, -0.175756, 0.245723, -0.256586, 0.532019, -0.624172, 0.121814, 0.121814, 0.121814, 0.031985, 0.121814, 0.121814, 0.121814, 0.115619, 0.115619, 0.115619, 0.082985, 0.082985, 0.058714, 0.058714, 0.437249, 0.140407, 0.142824, 0.156427]"
Cc1cc2c(=O)n(-c3ccccc3)c(=O)n(CCCC(=O)[O-])c2s1,"[-0.360815, 0.102118, -0.195417, -0.182861, 0.538395, -0.615989, -0.253153, 0.177434, -0.172492, -0.085065, -0.097398, -0.086899, -0.171136, 0.608551, -0.63287, -0.128464, -0.026513, -0.128484, -0.277799, 0.7509, -0.817227, -0.875523, 0.122359, 0.042165, 0.130149, 0.129872, 0.142347, 0.151305, 0.138267, 0.11645, 0.114149, 0.116855, 0.138182, 0.098134, 0.104006, 0.066765, 0.089113, 0.115484, 0.115105]"
O=C(NO)/C=C/C(=C/[C@]1(C)C(=O)c2c(cccc2)C1)C,"[-0.713153, 0.558463, -0.236697, -0.464274, -0.274963, -0.04239, 0.127147, -0.160845, 0.09496, -0.369389, 0.427754, -0.550242, -0.109237, 0.121941, -0.154491, -0.05534, -0.109073, -0.075161, -0.234429, -0.368462, 0.360322, 0.443528, 0.125062, 0.103855, 0.099755, 0.123191, 0.123191, 0.123191, 0.126878, 0.115934, 0.117518, 0.117081, 0.1148, 0.1148, 0.126258, 0.126258, 0.126258]"
CNS(=O)(=O)CC(=O)NC1(C)CCc2ccccc2C1,"[-0.145498, -0.529822, 1.282097, -0.676812, -0.676812, -0.493703, 0.625653, -0.618676, -0.458525, 0.330092, -0.414694, -0.206554, -0.156604, 0.052072, -0.159279, -0.114259, -0.113691, -0.155408, 0.060866, -0.242903, 0.107109, 0.107109, 0.107109, 0.322789, 0.23075, 0.23075, 0.36087, 0.120329, 0.120329, 0.120329, 0.087462, 0.087462, 0.088982, 0.088982, 0.108615, 0.10444, 0.10444, 0.107917, 0.103343, 0.103343]"
COc1ccc2oc(C)c(-c3nnc(CC[NH3+])o3)c2c1,"[-0.129003, -0.248134, 0.256206, -0.229362, -0.156678, 0.164202, -0.202769, 0.340061, -0.427606, -0.234789, 0.401564, -0.367315, -0.386471, 0.420773, -0.279725, 0.078262, -0.45585, -0.220407, 0.01953, -0.253825, 0.102744, 0.102549, 0.11355, 0.132071, 0.146551, 0.154685, 0.153513, 0.153379, 0.161738, 0.159484, 0.094985, 0.095068, 0.407862, 0.4, 0.407733, 0.125424]"
O=c1n([C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)C2)cc(CN=[N+]=[N-])c(=O)[nH]1,"[-0.670353, 0.680403, -0.213097, 0.306643, -0.356763, 0.114291, -0.074388, -0.297893, 0.397095, -0.260809, 0.221853, -0.642317, -0.285342, 0.070462, -0.171569, -0.004141, -0.320914, 0.4028, -0.268357, 0.570758, -0.621575, -0.459965, 0.080551, 0.065237, 0.099907, 0.103754, 0.068211, 0.438781, 0.132854, 0.131443, 0.140401, 0.098364, 0.121111, 0.402563]"
c1ccc2c(c1)ccc1oc3nc(=[N+]4CCCC4)sc-3cc21,"[-0.09184, -0.076196, -0.15132, 0.048895, 0.0483, -0.132384, -0.073665, -0.201624, 0.24337, -0.134541, 0.430909, -0.503213, 0.29808, -0.025387, -0.020706, -0.134859, -0.134859, -0.020706, 0.058725, -0.088528, -0.029664, -0.048025, 0.116754, 0.116813, 0.137255, 0.121403, 0.136434, 0.161198, 0.09832, 0.09832, 0.092851, 0.092851, 0.092851, 0.092851, 0.09832, 0.09832, 0.184696]"
CC1=Nc2ccccc2Nc2c1c(=O)[nH]c1ccccc21,"[-0.421992, 0.39514, -0.499547, 0.137704, -0.159449, -0.105216, -0.093775, -0.187475, 0.146547, -0.354041, 0.263907, -0.31645, 0.557129, -0.700956, -0.40528, 0.23558, -0.205091, -0.05461, -0.12308, -0.112942, -0.102776, 0.134556, 0.134556, 0.134556, 0.117481, 0.108978, 0.111086, 0.136804, 0.334664, 0.384619, 0.144578, 0.112307, 0.115854, 0.136632]"
Cc1[nH]c2c(C)c(Cl)ccc2c1C(C[NH3+])[NH+](C)C,"[-0.410945, 0.24848, -0.333891, 0.110575, 0.01875, -0.35643, 0.076451, -0.145979, -0.186212, -0.140096, -0.031302, -0.217303, 0.065859, -0.009919, -0.439046, 0.047833, -0.24723, -0.24723, 0.141877, 0.141877, 0.141877, 0.374152, 0.125603, 0.125603, 0.125603, 0.12498, 0.119992, 0.11807, 0.129499, 0.129499, 0.399759, 0.399759, 0.399759, 0.325648, 0.145681, 0.145681, 0.145681, 0.145681, 0.145681, 0.145681]"
Cc1csc(C(C#N)C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)n1,"[-0.394957, 0.294311, -0.283961, 0.092714, 0.164218, -0.195171, 0.351238, -0.478572, 0.484132, -0.446525, -0.180041, -0.099921, 0.035837, -0.098184, -0.085633, 0.562038, -0.636607, -0.452564, 0.654036, -0.625868, -0.422039, 0.134803, 0.134803, 0.134803, 0.194769, 0.214527, 0.171564, 0.171564, 0.196381, 0.408307]"
O=C1n2c3c(cccc3)c3c2[C@@H]2[C@H]([C@H]([NH3+])C3)CCC[C@@H]2C1,"[-0.598501, 0.595711, -0.175954, 0.133477, -0.02086, -0.13321, -0.112987, -0.103253, -0.175617, -0.048888, 0.073143, -0.0572, -0.044273, 0.162342, -0.473874, -0.210378, -0.164837, -0.1213, -0.15405, 0.04269, -0.320427, 0.113375, 0.104539, 0.10702, 0.118285, 0.082691, 0.074675, 0.082401, 0.411655, 0.382356, 0.397831, 0.114913, 0.109234, 0.079366, 0.086426, 0.079607, 0.076044, 0.074953, 0.078636, 0.062657, 0.131815, 0.139769]"
CSc1nnc2c(n1)OC(C)(C)N(C(C)=O)c1ccccc1-2,"[-0.35723, 0.000234, 0.33358, -0.303991, -0.143932, 0.031577, 0.423037, -0.485984, -0.307446, 0.502672, -0.448844, -0.448844, -0.323571, 0.639265, -0.49369, -0.610507, 0.141097, -0.161196, -0.064843, -0.088341, -0.109026, -0.029775, 0.152751, 0.152751, 0.152751, 0.144869, 0.144869, 0.144869, 0.144869, 0.144869, 0.144869, 0.163298, 0.163298, 0.163298, 0.142648, 0.114554, 0.12034, 0.110856]"
O=C1OC2(OC(=O)c3ccccc32)c2ccccc21,"[-0.558743, 0.618461, -0.353816, 0.392908, -0.353816, 0.618461, -0.558743, -0.111437, -0.055227, -0.088447, -0.050603, -0.102024, -0.027018, -0.027018, -0.102024, -0.050603, -0.088447, -0.055227, -0.111437, 0.134957, 0.127009, 0.127667, 0.142766, 0.142766, 0.127667, 0.127009, 0.134957]"
CCC(C)c1c(N)n(S(=O)(=O)c2ccc(C)cc2)oc1=O,"[-0.325348, -0.106924, 0.110515, -0.361488, -0.320477, 0.385369, -0.60986, -0.2194, 1.121925, -0.560855, -0.58052, -0.137955, -0.054178, -0.154495, 0.215084, -0.390914, -0.152787, -0.057287, -0.245157, 0.547865, -0.646472, 0.098653, 0.100824, 0.098355, 0.065103, 0.068649, 0.068809, 0.105295, 0.105879, 0.109018, 0.394981, 0.37871, 0.136778, 0.137513, 0.137388, 0.12958, 0.131983, 0.137613, 0.138227]"
S([O-])(=O)(=O)c1c2c(c(N=CCCCC=O)c(O)c1)cccc2,"[1.306007, -0.77951, -0.772631, -0.781295, -0.147833, 0.052707, 0.008038, 0.057258, -0.395181, 0.20348, -0.181936, -0.112859, -0.239655, 0.435385, -0.540933, 0.2469, -0.525467, -0.205885, -0.132092, -0.090657, -0.098384, -0.137305, 0.089886, 0.09468, 0.107916, 0.083381, 0.083442, 0.129464, 0.129511, 0.062595, 0.459432, 0.15964, 0.103752, 0.112566, 0.112434, 0.103148]"
OCc1c(Br)cccc1I,"[-0.627676, 0.109394, -0.005056, 0.076147, -0.120254, -0.139055, -0.051525, -0.127243, 0.027924, -0.088748, 0.442088, 0.057008, 0.057008, 0.134232, 0.126823, 0.128932]"
O=C(c1c(-c2ccccc2)nc2sccn2c1=O)N1CCCC1,"[-0.682932, 0.516438, -0.320286, 0.272873, 0.014457, -0.123966, -0.090411, -0.087813, -0.087698, -0.115617, -0.488883, 0.299902, 0.126119, -0.1975, 0.000244, -0.102582, 0.530736, -0.622339, -0.146422, -0.015157, -0.133498, -0.140968, -0.006953, 0.119884, 0.114177, 0.111179, 0.113599, 0.113711, 0.215497, 0.169142, 0.061846, 0.081273, 0.090209, 0.081972, 0.081628, 0.091362, 0.079934, 0.076842]"
CC(=O)N1CC(Br)=Nc2c1c(=O)n(C)c(=O)n2C,"[-0.495056, 0.613908, -0.61755, -0.146797, -0.126948, 0.332839, -0.062755, -0.388709, 0.289666, -0.132712, 0.482714, -0.602008, -0.167471, -0.203639, 0.596159, -0.643366, -0.109718, -0.212574, 0.169369, 0.169369, 0.169369, 0.155445, 0.155445, 0.127955, 0.127955, 0.127955, 0.130383, 0.130383, 0.130383]"
Cc1c(C(C[NH3+])C2CCCC2)c2cccc(F)c2n1C,"[-0.396283, 0.149213, -0.145499, -0.037257, 0.026051, -0.429739, 0.005834, -0.158235, -0.114826, -0.114826, -0.158235, -0.015445, -0.168537, -0.105489, -0.267649, 0.221293, -0.15806, -0.028044, -0.001986, -0.22049, 0.133835, 0.133835, 0.133835, 0.080575, 0.090928, 0.090928, 0.390298, 0.390298, 0.390298, 0.053388, 0.068871, 0.068871, 0.061413, 0.061413, 0.061413, 0.061413, 0.068871, 0.068871, 0.109262, 0.108153, 0.138821, 0.11754, 0.11754, 0.11754]"
[NH3+]CCCn1ccc2cccc(Br)c12,"[-0.448992, 0.055849, -0.183934, -0.025994, 0.000765, -0.057606, -0.288448, 0.033644, -0.141256, -0.113008, -0.165977, 0.02857, -0.124508, 0.051949, 0.400813, 0.400813, 0.400813, 0.096515, 0.096515, 0.101514, 0.101514, 0.077086, 0.077086, 0.133195, 0.142547, 0.11754, 0.111998, 0.120994]"
[NH3+]CCOc1nonc1-c1ccc(Br)cc1,"[-0.468394, 0.017571, 0.023429, -0.193999, 0.306771, -0.357638, 0.069119, -0.244785, 0.070236, 0.046842, -0.09585, -0.137962, 0.12266, -0.134651, -0.137962, -0.09585, 0.412272, 0.412272, 0.412272, 0.1122, 0.1122, 0.104863, 0.104863, 0.129706, 0.140056, 0.140056, 0.129706]"
S(=O)(=O)(N(c1ccc(OC)cc1)C[C@H]1OC1)c1ccccc1,"[1.151267, -0.632831, -0.632831, -0.334623, 0.145919, -0.139062, -0.215145, 0.262743, -0.245877, -0.129862, -0.215145, -0.139062, -0.057537, 0.113428, -0.357934, -0.082127, -0.121415, -0.078887, -0.084804, -0.054095, -0.084804, -0.078887, 0.130593, 0.132699, 0.106594, 0.106594, 0.106594, 0.132699, 0.130593, 0.104492, 0.104492, 0.089348, 0.113734, 0.113734, 0.131728, 0.12708, 0.121786, 0.12708, 0.131728]"
CS(=O)(=O)Nc1ccccc1I,"[-0.560654, 1.336436, -0.680001, -0.680001, -0.593106, 0.211891, -0.090552, -0.101556, -0.081699, -0.101556, -0.090552, -0.100386, 0.216275, 0.216275, 0.216275, 0.39033, 0.133484, 0.121047, 0.117005, 0.121047]"
CCOc1ccc2ccccc2c1C(=O)N1Cc2cncnc2C1,"[-0.375598, 0.12247, -0.262697, 0.255481, -0.220632, -0.0978, 0.042615, -0.134569, -0.115673, -0.083236, -0.156801, 0.067502, -0.239672, 0.527309, -0.672011, -0.150101, -0.052572, -0.023094, 0.118195, -0.434905, 0.273211, -0.45168, 0.270422, -0.099397, 0.119483, 0.119483, 0.119483, 0.070121, 0.070121, 0.142088, 0.120244, 0.114636, 0.11089, 0.111139, 0.110058, 0.107037, 0.107037, 0.125079, 0.101177, 0.122579, 0.122579]"
S(c1oc(-c2ccncc2)nn1)[C@H](C(=O)OCC)C(=O)C,"[0.057019, 0.300451, -0.187983, 0.341032, 0.04259, -0.149398, 0.113112, -0.408345, 0.113112, -0.149398, -0.302048, -0.304283, -0.276971, 0.639378, -0.580591, -0.264402, 0.127992, -0.367086, 0.571754, -0.528481, -0.479909, 0.140742, 0.102707, 0.102707, 0.140742, 0.197127, 0.075885, 0.075885, 0.121304, 0.121304, 0.121304, 0.16425, 0.16425, 0.16425]"
[NH3+]C1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O,"[-0.465364, 0.195549, -0.434399, 0.240761, 0.010748, -0.12133, -0.094108, -0.085131, -0.094108, -0.12133, -0.0692, -0.094771, -0.09828, -0.058933, -0.170305, 0.148479, -0.128865, -0.25895, 0.779693, -0.2579, -0.2579, -0.2579, 0.447724, -0.538367, 0.40362, 0.40362, 0.40362, 0.138428, 0.115865, 0.113726, 0.110915, 0.113726, 0.115865, 0.118828, 0.120467, 0.123006, 0.135704, 0.1834, 0.1834]"
CC(C)n1c(=O)ccc2cc(C(=O)[O-])cc(Br)c12,"[-0.3915, 0.224743, -0.3915, -0.175603, 0.534636, -0.636142, -0.26169, -0.042795, 0.013083, -0.116098, -0.061835, 0.692914, -0.819806, -0.814343, -0.119736, 0.011887, -0.079087, 0.131649, 0.117246, 0.117246, 0.117246, 0.054472, 0.117246, 0.117246, 0.117246, 0.14989, 0.144984, 0.124174, 0.12423]"
O=C1NC(c2c(F)c(F)c(F)c(F)c2F)Nc2ccccc21,"[-0.714921, 0.580414, -0.450239, 0.323876, -0.188808, 0.176127, -0.110114, 0.067336, -0.097323, 0.111787, -0.091342, 0.067336, -0.097323, 0.176127, -0.110114, -0.429087, 0.257184, -0.223363, -0.052246, -0.160385, -0.072092, -0.192175, 0.365235, 0.047034, 0.352501, 0.13324, 0.112259, 0.110675, 0.108401]"
CCOC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1,"[-0.364615, 0.123633, -0.271718, 0.603657, -0.612426, -0.042909, -0.146451, 0.112188, -0.011014, 0.105552, -0.359906, -0.355397, 0.112692, 0.067642, -0.387438, 0.112318, -0.008815, 0.114911, -0.35973, -0.355741, 0.111347, -0.154919, 0.118174, 0.11831, 0.122392, 0.074059, 0.073097, 0.150149, 0.19117, 0.176674, 0.136895, 0.154319, 0.13762, 0.180736, 0.177613, 0.155937]"
FC(F)(F)c1[n+](=O)c2c(n(O)c1C(=O)C)cccc2,"[-0.236373, 0.763595, -0.212365, -0.237074, -0.16408, 0.375694, -0.32585, 0.059509, 0.108844, 0.218779, -0.374117, 0.071741, 0.519066, -0.424453, -0.512173, -0.159193, -0.010038, -0.045783, -0.112567, 0.479312, 0.199894, 0.180448, 0.1889, 0.179871, 0.153302, 0.151843, 0.163265]"
Fc1ccc(CC[NH+]2C3(O)CC4CC2CC(C3)C4)cc1,"[-0.174531, 0.29276, -0.236075, -0.118052, 0.086098, -0.200915, -0.028973, -0.146136, 0.455075, -0.614022, -0.282101, 0.050394, -0.226977, 0.143294, -0.229064, 0.051369, -0.299578, -0.201256, -0.122907, -0.233066, 0.147302, 0.120174, 0.103412, 0.112604, 0.105104, 0.096165, 0.333672, 0.459902, 0.120131, 0.115289, 0.069758, 0.099336, 0.110008, 0.08527, 0.105417, 0.102271, 0.067509, 0.126826, 0.118436, 0.083956, 0.0838, 0.122162, 0.14616]"
O=C(OCC)C(C(=O)OCC)=C[NH+]=C(Nc1oc2c(n1)cccc2)N,"[-0.577626, 0.618101, -0.267494, 0.124111, -0.359471, -0.316691, 0.631856, -0.622703, -0.279938, 0.127952, -0.361532, 0.17127, -0.340199, 0.647724, -0.432346, 0.568548, -0.233064, 0.174773, 0.147034, -0.548729, -0.153835, -0.098578, -0.091402, -0.189812, -0.617819, 0.073512, 0.073684, 0.114586, 0.119143, 0.122823, 0.073871, 0.071653, 0.115087, 0.12254, 0.118793, 0.15746, 0.34083, 0.420863, 0.136371, 0.113464, 0.118654, 0.157005, 0.419711, 0.409816]"
O/N=C(/c1ccc(-c2n(C)c(C#N)cc2)cc1)CC,"[-0.425368, -0.280574, 0.199671, 0.023723, -0.126831, -0.119691, 0.033459, 0.112629, 0.043149, -0.234913, 0.010126, 0.305643, -0.548065, -0.175392, -0.247202, -0.119691, -0.126831, -0.137832, -0.310532, 0.446313, 0.120079, 0.120686, 0.127964, 0.127964, 0.127964, 0.15251, 0.153376, 0.120686, 0.120079, 0.094409, 0.094409, 0.106027, 0.106027, 0.106027]"
FC(F)(F)[C@@]1(c2ccc(OC)cc2)N(C)C(=O)N(C)C(=O)N1,"[-0.227074, 0.656755, -0.227074, -0.227074, 0.173586, -0.035725, -0.087254, -0.221659, 0.273673, -0.239095, -0.130585, -0.221659, -0.087254, -0.230464, -0.205203, 0.617845, -0.634353, -0.231656, -0.19929, 0.68768, -0.668878, -0.509447, 0.122418, 0.137317, 0.108334, 0.108334, 0.108334, 0.137317, 0.122418, 0.122275, 0.122275, 0.122275, 0.123828, 0.123828, 0.123828, 0.391427]"
CC(C)C1(C)CN(CC(N)=O)c2cc(N)ccc2N1C,"[-0.365891, 0.064453, -0.365891, 0.203519, -0.412142, -0.113241, -0.124353, -0.185442, 0.6472, -0.664072, -0.748124, 0.111623, -0.34162, 0.280904, -0.734804, -0.273659, -0.19079, 0.053359, -0.202151, -0.220427, 0.106102, 0.106102, 0.106102, 0.05677, 0.106102, 0.106102, 0.106102, 0.12046, 0.12046, 0.12046, 0.081588, 0.081588, 0.128486, 0.128486, 0.373825, 0.373825, 0.127808, 0.343876, 0.343876, 0.123049, 0.113645, 0.102245, 0.102245, 0.102245]"
CC1=C(N)c2ccc(Oc3ccccc3)cc2S1=O,"[-0.32069, -0.187797, 0.229447, -0.62905, -0.026455, -0.091416, -0.200022, 0.27361, -0.279345, 0.255734, -0.214542, -0.072722, -0.122447, -0.072722, -0.214542, -0.207632, -0.039262, 0.526422, -0.747897, 0.12397, 0.12397, 0.12397, 0.362121, 0.362121, 0.140304, 0.139594, 0.138886, 0.110694, 0.106907, 0.110694, 0.138886, 0.159215]"
CCn1nc(C)c2ncnc(N3CC(C)OC(C)C3)c12,"[-0.353368, -0.001014, 0.148019, -0.400294, 0.187109, -0.376802, 0.109621, -0.458171, 0.259575, -0.477892, 0.332649, -0.174099, -0.113255, 0.226842, -0.396208, -0.38169, 0.226842, -0.396208, -0.113255, -0.061645, 0.114554, 0.114554, 0.114554, 0.090415, 0.090415, 0.133949, 0.133949, 0.133949, 0.090073, 0.093674, 0.093674, 0.042027, 0.123015, 0.123015, 0.123015, 0.042027, 0.123015, 0.123015, 0.123015, 0.093674, 0.093674]"
Cc1c(OCCCO)ccnc1CS(=O)c1nc2ccccc2[nH]1,"[-0.356155, -0.017469, 0.252612, -0.22946, 0.06847, -0.214834, 0.140204, -0.650907, -0.287489, 0.13151, -0.493691, 0.224292, -0.317613, 0.582603, -0.652068, 0.218422, -0.535837, 0.155265, -0.166232, -0.112964, -0.10001, -0.185452, 0.151905, -0.295632, 0.124742, 0.124742, 0.124742, 0.07644, 0.07644, 0.096124, 0.096124, 0.053695, 0.053695, 0.436257, 0.149323, 0.095794, 0.157135, 0.157135, 0.128722, 0.111375, 0.110083, 0.13715, 0.380815]"
S(=O)(=O)(N(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)C)C,"[1.305209, -0.637876, -0.637876, -0.343383, 0.703704, -0.666933, -0.52293, 0.737962, -0.697881, -0.474588, 0.117331, -0.014401, -0.191445, 0.040446, -0.191445, -0.014401, -0.191445, 0.040446, -0.191445, -0.191361, -0.208552, -0.564285, 0.367929, 0.340239, 0.051891, 0.057131, 0.076784, 0.076784, 0.047158, 0.076784, 0.076784, 0.057131, 0.076784, 0.076784, 0.047158, 0.076784, 0.076784, 0.070933, 0.070933, 0.133509, 0.133509, 0.133509, 0.223283, 0.223283, 0.223283]"
O=C(N(C)C)C1=CC2(c3c1cccc3)CC[NH+](C(C)C)CC2,"[-0.69551, 0.505519, -0.043623, -0.222662, -0.232725, -0.091531, -0.175017, 0.119357, 0.010466, 0.02822, -0.142862, -0.100518, -0.09985, -0.146548, -0.195648, -0.03218, -0.048919, 0.204723, -0.397329, -0.39982, -0.036707, -0.195674, 0.112601, 0.11759, 0.116935, 0.1156, 0.105254, 0.124182, 0.147856, 0.114579, 0.105702, 0.106611, 0.125505, 0.113036, 0.106903, 0.124074, 0.107565, 0.333547, 0.091262, 0.132463, 0.131014, 0.118783, 0.132444, 0.123995, 0.130819, 0.112336, 0.121699, 0.116914, 0.099572]"
CN1CC2c3cc(Cl)ccc3Oc3ccccc3C2C1=O,"[-0.213076, -0.092641, -0.070573, -0.022443, -0.010717, -0.198965, 0.14207, -0.153287, -0.149404, -0.180785, 0.204378, -0.259607, 0.2041, -0.198996, -0.087232, -0.112255, -0.128482, -0.003851, -0.161574, 0.514262, -0.662687, 0.115031, 0.115031, 0.115031, 0.093662, 0.093662, 0.089368, 0.139917, 0.136025, 0.144005, 0.136675, 0.111868, 0.111284, 0.109234, 0.13097]"
N#Cc1c(N)nc(N)nc1Nc1ccc(Cl)cc1,"[-0.574092, 0.367572, -0.318698, 0.522318, -0.807704, -0.648267, 0.644669, -0.646239, -0.573639, 0.440402, -0.366634, 0.22917, -0.173711, -0.150597, 0.13661, -0.15901, -0.150597, -0.173711, 0.363391, 0.363391, 0.393464, 0.393464, 0.337922, 0.135989, 0.139275, 0.139275, 0.135989]"
N#CC(C(=O)c1cscn1)c1nc(N)nc(Nc2ccccc2)n1,"[-0.501334, 0.358361, -0.232689, 0.456611, -0.473701, 0.067744, -0.197254, 0.171143, 0.034499, -0.374293, 0.479241, -0.626851, 0.654782, -0.651788, -0.606223, 0.595077, -0.39096, 0.241737, -0.205739, -0.081334, -0.129142, -0.081334, -0.205739, -0.628239, 0.219191, 0.216287, 0.18275, 0.391494, 0.391494, 0.359972, 0.122883, 0.107578, 0.105309, 0.107578, 0.122883]"
Cn1cc(S(=O)(=O)NC(C)(C#N)C(C)(C)C)nc1Cl,"[-0.248887, 0.065825, -0.054571, -0.06121, 1.203729, -0.625802, -0.625802, -0.573982, 0.248184, -0.421322, 0.294972, -0.508609, 0.215066, -0.39215, -0.39215, -0.39215, -0.480944, 0.313483, -0.042453, 0.142937, 0.142937, 0.142937, 0.185802, 0.354011, 0.140654, 0.140654, 0.140654, 0.12091, 0.12091, 0.12091, 0.12091, 0.12091, 0.12091, 0.12091, 0.12091, 0.12091]"
COC(=O)Cn1c(Cl)c(C(F)F)sc1=O,"[-0.132075, -0.243737, 0.622432, -0.583378, -0.199274, -0.116785, 0.182759, -0.013694, -0.248809, 0.446749, -0.225997, -0.225997, 0.034372, 0.45969, -0.540258, 0.11703, 0.11703, 0.11703, 0.177427, 0.177427, 0.078054]"
COc1c(Br)[nH]cc(I)c1=O,"[-0.118786, -0.207179, 0.03787, 0.123805, -0.059403, -0.215885, 0.080818, -0.152266, -0.069665, 0.345756, -0.623867, 0.103204, 0.103204, 0.103204, 0.384396, 0.164794]"
CCC1(c2cc(N)cc(F)c2OC)COC(C)C[NH2+]1,"[-0.317577, -0.162381, 0.196963, -0.038672, -0.288081, 0.330748, -0.714167, -0.35232, 0.21877, -0.141179, 0.051258, -0.241893, -0.138622, -0.025301, -0.335489, 0.220459, -0.397311, -0.074357, -0.251431, 0.108181, 0.108181, 0.108181, 0.09777, 0.09777, 0.145336, 0.362848, 0.362848, 0.169492, 0.102455, 0.102455, 0.102455, 0.092031, 0.092031, 0.054638, 0.126197, 0.126197, 0.126197, 0.12649, 0.12649, 0.36117, 0.36117]"
O([C@@H](c1ccccc1)[C@H](c1ccccc1)C[NH3+])COC,"[-0.313404, 0.130526, 0.028447, -0.146927, -0.097696, -0.108879, -0.095819, -0.122727, -0.107335, 0.070261, -0.133905, -0.098256, -0.109396, -0.094957, -0.147104, 0.015205, -0.430217, 0.211676, -0.331378, -0.121869, 0.057393, 0.113097, 0.106235, 0.104697, 0.102873, 0.10327, 0.094923, 0.106099, 0.105134, 0.10504, 0.10429, 0.108793, 0.092564, 0.111103, 0.398925, 0.396999, 0.383845, 0.056451, 0.065017, 0.090621, 0.089005, 0.107383]"
C[NH+](CCO)C(C(=O)N1CC[NH2+]CC1)c1ccc[nH]1,"[-0.250216, 0.029945, -0.100147, 0.102246, -0.578878, -0.083294, 0.462935, -0.61704, -0.135775, -0.058878, -0.029659, -0.197686, -0.029659, -0.058878, 0.083319, -0.231053, -0.209986, -0.019859, -0.245239, 0.149617, 0.149617, 0.149617, 0.299608, 0.13108, 0.13108, 0.079879, 0.079879, 0.375737, 0.160028, 0.109964, 0.109964, 0.124832, 0.124832, 0.380687, 0.380687, 0.124832, 0.124832, 0.109964, 0.109964, 0.142059, 0.13346, 0.119859, 0.365721]"
C#CCC1(C(=O)[O-])CCCN1C(=O)OC(C)(C)C,"[-0.460826, 0.053496, -0.172233, 0.130091, 0.644068, -0.760393, -0.810008, -0.167919, -0.127679, -0.000814, -0.307465, 0.718947, -0.65286, -0.367705, 0.457485, -0.432438, -0.432438, -0.432438, 0.280678, 0.121219, 0.121219, 0.089221, 0.089221, 0.0835, 0.0835, 0.066155, 0.066155, 0.124474, 0.124474, 0.124474, 0.124474, 0.124474, 0.124474, 0.124474, 0.124474, 0.124474]"
CCc1ncc(C(=O)NCC(c2sccc2C)N(C)C)cn1,"[-0.306249, -0.18563, 0.447463, -0.454176, 0.154771, -0.137439, 0.562567, -0.665021, -0.386941, -0.028742, 0.07283, -0.115717, 0.041965, -0.192292, -0.182793, 0.104935, -0.357297, -0.181452, -0.225797, -0.232794, 0.148684, -0.456528, 0.108812, 0.108812, 0.108812, 0.102412, 0.102412, 0.120716, 0.319558, 0.085516, 0.085516, 0.080117, 0.158878, 0.134372, 0.11903, 0.11903, 0.11903, 0.096986, 0.096986, 0.096986, 0.096986, 0.096986, 0.096986, 0.120716]"
COc1ccccc1C(=O)n1cnc(-c2ccccc2)n1,"[-0.127302, -0.219399, 0.256024, -0.233211, -0.034203, -0.133011, -0.07024, -0.194289, 0.551814, -0.526244, 0.019149, 0.175014, -0.470696, 0.326049, 0.005635, -0.107739, -0.094959, -0.080881, -0.094959, -0.107739, -0.390166, 0.111439, 0.111439, 0.111439, 0.143334, 0.116668, 0.117926, 0.125963, 0.156826, 0.10737, 0.115862, 0.109854, 0.115862, 0.10737]"
O=C([O-])CC1CCCc2c1c(COc1ccccc1)nn2CCO,"[-0.864094, 0.74658, -0.829174, -0.316731, 0.049191, -0.155471, -0.108841, -0.178074, 0.092726, -0.145119, 0.11281, 0.027616, -0.284458, 0.263941, -0.237118, -0.071096, -0.144517, -0.071096, -0.237118, -0.485736, 0.131573, -0.095706, 0.114665, -0.631356, 0.110417, 0.110417, 0.058149, 0.079648, 0.079648, 0.077279, 0.077279, 0.096682, 0.096682, 0.091055, 0.091055, 0.132538, 0.107293, 0.103146, 0.107293, 0.132538, 0.104459, 0.104459, 0.055686, 0.055686, 0.445195]"
O=C1c2ccc(OCCCO)c(Cl)c2CN1C1CCCCC1,"[-0.679992, 0.494811, -0.122525, -0.055426, -0.229719, 0.22771, -0.242291, 0.074421, -0.213347, 0.136191, -0.651813, -0.008391, -0.090172, 0.033667, -0.077623, -0.184881, 0.137589, -0.180362, -0.112447, -0.129128, -0.114711, -0.185945, 0.12431, 0.140852, 0.078501, 0.07572, 0.094062, 0.09939, 0.046021, 0.06332, 0.437602, 0.111424, 0.10841, 0.055244, 0.083657, 0.079477, 0.069879, 0.068753, 0.067515, 0.06852, 0.06639, 0.068717, 0.085132, 0.081491]"
S=C1SC[NH+](C(C)(C)C)CN1Cc1ccccc1,"[-0.55382, 0.20661, 0.003465, -0.088862, -0.091603, 0.378847, -0.436842, -0.437882, -0.440673, 0.042105, -0.043356, -0.071158, 0.064605, -0.135319, -0.08989, -0.099452, -0.088165, -0.151682, 0.169262, 0.172558, 0.341819, 0.150022, 0.129555, 0.153104, 0.143546, 0.143867, 0.148584, 0.151076, 0.154593, 0.136163, 0.091197, 0.143696, 0.109121, 0.119859, 0.120793, 0.112506, 0.110331, 0.111318, 0.120102]"
[NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(O)C2O)C([NH3+])CC1O,"[-0.433887, -0.019725, 0.102532, -0.329601, 0.272966, -0.348561, 0.051933, 0.144895, -0.454269, -0.263329, 0.142739, -0.475476, 0.133928, -0.613094, 0.124405, -0.599053, 0.108991, -0.451363, -0.266907, 0.197421, -0.602478, 0.390119, 0.390119, 0.390119, 0.118913, 0.118913, 0.077466, 0.085275, 0.115796, 0.110453, 0.378827, 0.378827, 0.378827, 0.130886, 0.130886, 0.101236, 0.40476, 0.40476, 0.40476, 0.077466, 0.430449, 0.074666, 0.430078, 0.114317, 0.398227, 0.398227, 0.398227, 0.114955, 0.114955, 0.05892, 0.456506]"
Cn1cc(C[NH+]2CCOCC2C#N)c(C2CCCCC2)n1,"[-0.265312, 0.234279, -0.130281, -0.118513, -0.064487, -0.031145, -0.082081, 0.031678, -0.297226, -0.005467, 0.019607, 0.303394, -0.43563, 0.131233, -0.016465, -0.142594, -0.116661, -0.122429, -0.116661, -0.142594, -0.436084, 0.132346, 0.132346, 0.132346, 0.175448, 0.139472, 0.139472, 0.324029, 0.136399, 0.136399, 0.099249, 0.099249, 0.115652, 0.115652, 0.195244, 0.068956, 0.071322, 0.071322, 0.062608, 0.062608, 0.062729, 0.062729, 0.062608, 0.062608, 0.071322, 0.071322]"
COCCn1c(NC(C)=O)c(NCc2ccccc2)c(=O)[nH]c1=O,"[-0.143512, -0.251828, 0.036414, -0.057928, -0.189517, 0.276628, -0.451694, 0.669415, -0.497269, -0.596574, -0.094837, -0.417288, -0.025349, 0.081514, -0.146878, -0.099713, -0.10753, -0.099713, -0.146878, 0.553362, -0.623426, -0.473482, 0.666425, -0.679246, 0.100833, 0.100833, 0.100833, 0.078717, 0.078717, 0.1176, 0.1176, 0.282106, 0.167166, 0.167166, 0.167166, 0.274287, 0.066058, 0.066058, 0.107356, 0.105356, 0.10426, 0.105356, 0.107356, 0.404074]"
Cc1cc(C)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,"[-0.408666, 0.32466, -0.29602, 0.183311, -0.384313, -0.050691, 0.075653, -0.262697, 0.080532, 0.031611, -0.130424, -0.100611, -0.095094, -0.100611, -0.130424, 0.168731, -0.351195, 0.539946, -0.597992, -0.175832, -0.204409, 0.591088, -0.66306, -0.102654, -0.212815, 0.139358, 0.139358, 0.139358, 0.147686, 0.13804, 0.13804, 0.13804, 0.112503, 0.111606, 0.107087, 0.111606, 0.112503, 0.123068, 0.123068, 0.123068, 0.122531, 0.122531, 0.122531]"
O=C1N=C(c2cncs2)SC1c1ccccc1,"[-0.57333, 0.618395, -0.539658, 0.277244, -0.1005, 0.075675, -0.368507, 0.052793, 0.142437, -0.030798, -0.166428, 0.078602, -0.148327, -0.087064, -0.096263, -0.087064, -0.148327, 0.156999, 0.185598, 0.186177, 0.12073, 0.110532, 0.109821, 0.110532, 0.12073]"
COc1cc(OC)c(C([NH3+])c2c(C)oc(C)c2C)c(OC)c1,"[-0.125077, -0.237719, 0.323348, -0.412394, 0.264844, -0.19852, -0.129443, -0.247784, 0.20397, -0.470845, -0.193241, 0.246151, -0.405495, -0.241577, 0.193944, -0.396576, -0.039757, -0.335436, 0.264844, -0.19852, -0.129443, -0.412394, 0.108476, 0.108476, 0.108476, 0.144591, 0.109231, 0.109231, 0.109231, 0.093734, 0.386593, 0.386593, 0.386593, 0.133629, 0.133629, 0.133629, 0.132319, 0.132319, 0.132319, 0.118588, 0.118588, 0.118588, 0.109231, 0.109231, 0.109231, 0.144591]"
CCCOC(=O)C(C)[NH+](C)C(C)c1ccccn1,"[-0.323198, -0.10664, 0.06652, -0.259754, 0.574964, -0.552276, 0.020048, -0.387448, -0.012649, -0.247223, 0.082982, -0.391262, 0.190961, -0.182179, -0.021494, -0.139305, 0.108687, -0.429118, 0.103775, 0.103775, 0.103775, 0.081328, 0.081328, 0.078686, 0.078686, 0.164312, 0.139143, 0.139143, 0.139143, 0.320857, 0.148264, 0.148264, 0.148264, 0.09508, 0.140663, 0.140663, 0.140663, 0.153131, 0.127602, 0.131694, 0.100147]"
CCC1(c2ccc(O)c(F)c2F)COC(C)(C)C[NH2+]1,"[-0.31529, -0.165432, 0.197148, -0.130428, -0.102262, -0.239823, 0.247609, -0.528673, 0.050894, -0.114797, 0.160455, -0.11898, -0.03399, -0.344527, 0.358405, -0.434074, -0.434074, -0.103904, -0.235849, 0.109102, 0.109102, 0.109102, 0.099536, 0.099536, 0.142696, 0.158585, 0.487065, 0.098225, 0.098225, 0.132907, 0.132907, 0.132907, 0.132907, 0.132907, 0.132907, 0.130277, 0.130277, 0.35921, 0.35921]"
Fc1c(F)ccc(/C=C2/C(=O)/C(=C/C=N/N(C)C)CC2)c1,"[-0.136927, 0.179835, 0.171924, -0.139434, -0.198773, -0.136083, 0.119505, -0.108513, -0.030952, 0.413861, -0.609769, -0.038532, -0.109205, 0.027355, -0.285064, 0.120984, -0.27027, -0.27027, -0.154356, -0.151379, -0.25255, 0.155603, 0.128489, 0.113073, 0.106735, 0.09777, 0.118908, 0.118908, 0.118908, 0.118908, 0.118908, 0.118908, 0.096353, 0.096353, 0.095771, 0.095771, 0.159243]"
CC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)OC(C)(C)C)CC2,"[-0.477741, 0.551295, -0.599288, -0.034124, -0.433771, 0.059335, 0.738423, -0.23763, -0.23763, -0.23763, 0.015925, 0.1397, -0.082445, -0.232252, 0.702189, -0.65294, -0.351147, 0.45376, -0.431972, -0.431972, -0.431972, -0.044696, -0.065766, 0.161262, 0.161262, 0.161262, 0.118124, 0.118124, 0.126655, 0.126655, 0.126655, 0.126655, 0.126655, 0.126655, 0.126655, 0.126655, 0.126655, 0.108791, 0.108791, 0.122418, 0.122418]"
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,"[-0.691171, 0.488579, 0.058319, -0.24062, -0.496977, 0.363895, -0.402127, 0.06623, -0.077015, 0.25955, -0.205735, -0.085313, -0.001212, 0.334643, -0.556012, -0.109696, -0.286889, 0.336708, -0.420329, -0.425231, 0.11334, -0.58008, -0.12169, -0.142077, -0.218624, 0.123446, 0.117396, 0.116385, 0.345319, 0.08449, 0.150324, 0.134097, 0.140506, 0.127302, 0.127811, 0.129902, 0.130633, 0.131641, 0.134792, 0.068292, 0.404762, 0.144507, 0.142001, 0.143224, 0.142705]"
CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,"[-0.379006, 0.116712, -0.362218, 0.041552, 0.049982, -0.301118, 0.590646, -0.649694, -0.326131, 0.354675, -0.409568, -0.327052, 0.17049, -0.184042, -0.159503, 0.15989, -0.374557, -0.198332, -0.012187, -0.090926, 0.11549, 0.11549, 0.11549, 0.056559, 0.056559, 0.069632, 0.069632, 0.079456, 0.079456, 0.14344, 0.14344, 0.14344, 0.356663, 0.141515, 0.117418, 0.120335, 0.120335, 0.120335, 0.125702]"
O=C(Nc1ccc2c(c1)COC2)NC1(CO)CCc2ccccc21,"[-0.660056, 0.703862, -0.466531, 0.257666, -0.221437, -0.122139, -0.007207, 0.040553, -0.257264, 0.038536, -0.37037, 0.040565, -0.531348, 0.233019, 0.057686, -0.616067, -0.202827, -0.157957, 0.073757, -0.157617, -0.101209, -0.115318, -0.130873, -0.026883, 0.362981, 0.115459, 0.119184, 0.144339, 0.071924, 0.071924, 0.068944, 0.068944, 0.346649, 0.054753, 0.054753, 0.43167, 0.086893, 0.086893, 0.089079, 0.089079, 0.112943, 0.105896, 0.106824, 0.110328]"
CC(C)C([NH3+])c1nnc2c(-c3ccco3)ccnn12,"[-0.368225, 0.072056, -0.368225, 0.091265, -0.459531, 0.174539, -0.306205, -0.362909, 0.217382, 0.003931, 0.165827, -0.192137, -0.194191, 0.066161, -0.170422, -0.156292, 0.087439, -0.269485, 0.106568, 0.115534, 0.115534, 0.115534, 0.067813, 0.115534, 0.115534, 0.115534, 0.118552, 0.401947, 0.401947, 0.401947, 0.176157, 0.159495, 0.141696, 0.161099, 0.138596]"
CC(C#N)c1cnc2ccc(Br)cn12,"[-0.351197, -0.008191, 0.356751, -0.529306, 0.038062, -0.033963, -0.564256, 0.296597, -0.167211, -0.118114, 0.060185, -0.107161, -0.059351, 0.023645, 0.127662, 0.127662, 0.127662, 0.165516, 0.142735, 0.159612, 0.143959, 0.168702]"
Cc1nc(CS(=O)(=O)c2ccccc2)sc1C(N)=[NH2+],"[-0.410881, 0.306934, -0.432434, 0.2514, -0.398622, 1.135556, -0.64958, -0.658868, -0.120393, -0.07467, -0.086395, -0.053921, -0.088011, -0.078485, 0.105561, -0.238791, 0.578424, -0.614946, -0.613541, 0.145877, 0.15333, 0.13997, 0.206727, 0.216921, 0.129588, 0.127572, 0.122076, 0.128151, 0.135012, 0.41723, 0.406577, 0.398313, 0.414318]"
[S+](O)(c1cc2c(oc3c(cc(C([O-])=O)cc3)c2=O)cc1)CCOC,"[0.688461, -0.514378, -0.083928, -0.058828, -0.131738, 0.284385, -0.179916, 0.266989, -0.150991, -0.057825, -0.069147, 0.692594, -0.818366, -0.817812, -0.035841, -0.197939, 0.447428, -0.569303, -0.176663, -0.041722, -0.304959, 0.080582, -0.285619, -0.134353, 0.504096, 0.147201, 0.113254, 0.122555, 0.154862, 0.17448, 0.146579, 0.184271, 0.195249, 0.065627, 0.070842, 0.09013, 0.109636, 0.090106]"
COc1cccc2c1SCc1ccccc1C2CC(N)=O,"[-0.125369, -0.237432, 0.227901, -0.239168, -0.072937, -0.18471, 0.05957, -0.104051, -0.136647, -0.169692, 0.058823, -0.147143, -0.108055, -0.098411, -0.148538, 0.023496, -0.009529, -0.318442, 0.680277, -0.685439, -0.738585, 0.107827, 0.107827, 0.107827, 0.129068, 0.111482, 0.116342, 0.123959, 0.123959, 0.114337, 0.108871, 0.108285, 0.120207, 0.071232, 0.130382, 0.130382, 0.381049, 0.381049]"
[NH3+]C(CO)c1c(Br)cc(F)c(F)c1O,"[-0.45395, 0.14514, 0.056929, -0.590081, -0.1394, 0.094901, -0.073017, -0.294361, 0.227528, -0.124145, 0.036356, -0.109687, 0.22007, -0.467333, 0.383436, 0.383436, 0.383436, 0.105292, 0.066145, 0.066145, 0.441321, 0.178875, 0.462964]"
CCC(C(=O)[O-])C(O)c1ccc(Br)s1,"[-0.328455, -0.077785, -0.172024, 0.704, -0.798426, -0.841306, 0.229757, -0.645999, -0.018851, -0.146626, -0.166413, -0.002684, -0.078327, 0.047749, 0.097827, 0.097827, 0.097827, 0.06901, 0.06901, 0.093858, 0.044123, 0.442563, 0.137395, 0.145952]"
CCOC(=O)c1c(NC(=O)CC)sc2c(O)c(C)ccc12,"[-0.363152, 0.122512, -0.250834, 0.601967, -0.610257, -0.262304, 0.211025, -0.385179, 0.631955, -0.615432, -0.235757, -0.301604, 0.027353, -0.148409, 0.23061, -0.525335, 0.041305, -0.35041, -0.145044, -0.189106, 0.079586, 0.11959, 0.11959, 0.11959, 0.067557, 0.067557, 0.329718, 0.132325, 0.132325, 0.108541, 0.108541, 0.108541, 0.457762, 0.115359, 0.115359, 0.115359, 0.110974, 0.107823]"
COc1cc(C)c(C)cc1S(=O)(=O)CCC#N,"[-0.125248, -0.222693, 0.277366, -0.296541, 0.161252, -0.371711, 0.082084, -0.367442, -0.136268, -0.246396, 1.174398, -0.690443, -0.690443, -0.314981, -0.147156, 0.399132, -0.543717, 0.111624, 0.111624, 0.111624, 0.145464, 0.12724, 0.12724, 0.12724, 0.121247, 0.121247, 0.121247, 0.136048, 0.189234, 0.189234, 0.159248, 0.159248]"
Cc1c(Br)cnc(N)c1Br,"[-0.372677, 0.146998, -0.037826, -0.123717, 0.071047, -0.476749, 0.417959, -0.669041, -0.118535, -0.075168, 0.131863, 0.131863, 0.131863, 0.10676, 0.367681, 0.367681]"
O=C1OC2C3C(C)(CC(O)C2C1C)CCCC3C=O,"[-0.613107, 0.637624, -0.317735, 0.144497, -0.110991, 0.174869, -0.394289, -0.271678, 0.247143, -0.638561, -0.132183, -0.08906, -0.340643, -0.184579, -0.11656, -0.137722, -0.099436, 0.396643, -0.536017, 0.072144, 0.082329, 0.122423, 0.113892, 0.11296, 0.101136, 0.089187, 0.03899, 0.436041, 0.090942, 0.114945, 0.122513, 0.121311, 0.123419, 0.079997, 0.082758, 0.076321, 0.078972, 0.084271, 0.084399, 0.094643, 0.058191]"
COCC(C)(NC(=O)c1ncn(-c2ccccc2)n1)c1ccccc1,"[-0.128931, -0.272991, -0.01655, 0.266943, -0.414824, -0.423404, 0.525209, -0.632209, 0.186476, -0.452358, 0.124094, 0.147966, 0.136343, -0.162194, -0.075817, -0.104365, -0.074787, -0.179614, -0.351474, 0.027085, -0.139256, -0.098556, -0.107247, -0.093723, -0.135434, 0.085913, 0.099727, 0.086804, 0.065805, 0.071443, 0.128883, 0.123623, 0.127515, 0.319835, 0.17674, 0.118955, 0.119266, 0.11338, 0.117946, 0.145311, 0.114034, 0.109445, 0.108676, 0.107343, 0.108974]"
[NH3+]CCC1c2cccc(O)c2-c2c(Cl)cccc21,"[-0.435882, 0.057592, -0.183195, -0.04556, 0.057229, -0.201337, -0.062151, -0.265435, 0.304412, -0.512243, -0.113384, -0.025488, 0.108704, -0.130928, -0.178866, -0.079952, -0.161919, 0.048158, 0.393719, 0.393719, 0.393719, 0.091472, 0.091472, 0.096295, 0.096295, 0.095258, 0.115275, 0.10504, 0.138349, 0.449164, 0.12609, 0.114147, 0.12023]"
O=C1C(c2ccc(F)cc2)N(C2CC2)C(=O)CN1C1CCCCC1,"[-0.645644, 0.478787, -0.03234, 0.031182, -0.093997, -0.233553, 0.304657, -0.171543, -0.233553, -0.093997, -0.171146, 0.10342, -0.248907, -0.248907, 0.522593, -0.651262, -0.176239, -0.15697, 0.125534, -0.183937, -0.115615, -0.129791, -0.115615, -0.183937, 0.118168, 0.11984, 0.149589, 0.149589, 0.11984, 0.080508, 0.123534, 0.123534, 0.123534, 0.123534, 0.133082, 0.133082, 0.062223, 0.084895, 0.084895, 0.070626, 0.070626, 0.069321, 0.069321, 0.070626, 0.070626, 0.084895, 0.084895]"
N#CCn1nc(Cc2ccccc2)c2c1CCCC2C[NH3+],"[-0.506752, 0.358268, -0.115566, 0.124322, -0.483696, 0.17658, -0.226098, 0.110095, -0.15644, -0.089788, -0.114587, -0.089788, -0.15644, -0.149854, 0.0991, -0.183867, -0.106179, -0.164983, -0.005834, 0.004769, -0.424091, 0.182183, 0.182183, 0.114352, 0.114352, 0.113144, 0.106485, 0.10588, 0.106485, 0.113144, 0.10247, 0.10247, 0.080649, 0.080649, 0.08583, 0.08583, 0.066731, 0.09648, 0.09648, 0.388342, 0.388342, 0.388342]"
CC(C)[NH2+]C1CCn2c(=O)[nH]c3cccc(c23)C1O,"[-0.397984, 0.237429, -0.397984, -0.254259, 0.066949, -0.218602, 0.009381, -0.174743, 0.634236, -0.717136, -0.42945, 0.157587, -0.188963, -0.101221, -0.164092, -0.048037, 0.047353, 0.180709, -0.607085, 0.128077, 0.128077, 0.128077, 0.084296, 0.128077, 0.128077, 0.128077, 0.348149, 0.348149, 0.103445, 0.125667, 0.125667, 0.089933, 0.089933, 0.410747, 0.139228, 0.108868, 0.114596, 0.081864, 0.426906]"
[O-][N+](=O)c1c(NCC[NH3+])c2c3c(c1)C(=O)N(CC[NH3+])C(=O)c3ccc2,"[-0.462285, 0.599673, -0.452564, -0.076043, 0.242219, -0.256812, -0.044744, 0.00802, -0.431347, -0.024217, 0.068267, -0.143346, -0.063526, 0.517058, -0.598335, -0.194976, -0.055383, 0.027602, -0.442553, 0.511957, -0.590819, -0.103605, -0.035364, -0.095303, -0.065702, 0.315717, 0.117845, 0.134298, 0.11716, 0.122008, 0.402553, 0.385072, 0.401938, 0.142827, 0.112148, 0.109545, 0.101994, 0.103698, 0.411393, 0.395583, 0.405635, 0.124368, 0.135044, 0.123305]"
S=C(NN1C(C)CCCC1C)Nc1cc(OC)ccc1,"[-0.791092, 0.470338, -0.304276, -0.107473, 0.149603, -0.378857, -0.190676, -0.114387, -0.192752, 0.150277, -0.379688, -0.386745, 0.261556, -0.318777, 0.276275, -0.248139, -0.130537, -0.251961, -0.05728, -0.224142, 0.329681, 0.049436, 0.112706, 0.104623, 0.105705, 0.077749, 0.086541, 0.07533, 0.067749, 0.087896, 0.079163, 0.052862, 0.107341, 0.113088, 0.10753, 0.368611, 0.15265, 0.103904, 0.103208, 0.113515, 0.130493, 0.115435, 0.123518]"
P([O-])([O-])(=O)C(C([O-])=O)Cc1n2c(nc1)cccc2,"[1.35342, -0.924925, -0.916679, -0.959778, -0.340421, 0.698073, -0.793041, -0.767219, -0.160483, 0.131789, -0.013952, 0.285158, -0.50982, -0.086811, -0.25503, -0.166502, -0.223349, 0.03427, 0.073323, 0.073502, 0.073808, 0.09143, 0.071411, 0.035612, 0.077663, 0.118548]"
Clc1ccc(N2C(=O)N(C)OC2CC([O-])=O)cc1,"[-0.155095, 0.13764, -0.143037, -0.162666, 0.211561, -0.257565, 0.575093, -0.597187, -0.07821, -0.247854, -0.266041, 0.30011, -0.382868, 0.756806, -0.843627, -0.806721, -0.165164, -0.141271, 0.139612, 0.128569, 0.131872, 0.134146, 0.115267, 0.079559, 0.133072, 0.144943, 0.118366, 0.140691]"
[NH3+]CC(C(=O)N1CCc2sccc2C1)c1ccccc1,"[-0.430225, 0.042595, -0.183109, 0.511481, -0.64111, -0.159424, -0.02678, -0.171474, -0.02192, 0.029289, -0.195527, -0.165976, 0.003577, -0.042716, 0.070307, -0.148129, -0.090673, -0.102765, -0.088339, -0.148197, 0.393102, 0.393102, 0.393102, 0.102283, 0.102283, 0.129922, 0.090191, 0.090191, 0.107029, 0.107029, 0.15948, 0.135998, 0.096296, 0.096296, 0.117565, 0.11017, 0.107336, 0.11017, 0.117565]"
CSc1nc(SC)c2c(Br)n[nH]c2n1,"[-0.347728, -0.040983, 0.367161, -0.447675, 0.254929, -0.004234, -0.346908, -0.20898, 0.163192, -0.057718, -0.329102, -0.14681, 0.355871, -0.486442, 0.146398, 0.146398, 0.146398, 0.150356, 0.150356, 0.150356, 0.385166]"
Cc1cc(C)c(-n2c(C(=O)[O-])c(N)[nH]c2=O)c(C)c1,"[-0.371392, 0.168338, -0.241546, 0.092501, -0.361597, 0.04992, -0.159443, -0.236065, 0.670116, -0.838521, -0.795397, 0.369324, -0.701605, -0.4655, 0.625953, -0.738174, 0.107891, -0.358487, -0.245507, 0.117835, 0.117325, 0.118135, 0.117828, 0.122505, 0.118176, 0.115576, 0.375687, 0.334686, 0.414199, 0.120351, 0.122903, 0.115723, 0.118262]"
CCc1ocnc1C(=O)Nc1nc(-c2ccccc2OC(F)F)n[nH]1,"[-0.312934, -0.156452, 0.253165, -0.180412, 0.227468, -0.42071, -0.081548, 0.580477, -0.626685, -0.463131, 0.500163, -0.609631, 0.329901, -0.084196, -0.100885, -0.103066, -0.066914, -0.196545, 0.241366, -0.372466, 0.590893, -0.239538, -0.239538, -0.381447, -0.171531, 0.110528, 0.110528, 0.110528, 0.111537, 0.111537, 0.164261, 0.374439, 0.12189, 0.116288, 0.117357, 0.145423, 0.099407, 0.390475]"
CCC(C)n1c(=O)[nH]c(=O)c2c(C)c(C[NH3+])c(C)nc12,"[-0.317809, -0.137567, 0.184222, -0.391947, -0.226444, 0.671033, -0.636997, -0.488224, 0.59688, -0.613579, -0.261705, 0.204007, -0.39615, -0.140603, 0.008407, -0.453043, 0.331381, -0.422897, -0.45023, 0.352458, 0.102646, 0.102646, 0.102646, 0.079864, 0.079864, 0.060156, 0.11988, 0.11988, 0.11988, 0.402472, 0.13996, 0.13996, 0.13996, 0.123409, 0.123409, 0.400002, 0.400002, 0.400002, 0.144056, 0.144056, 0.144056]"
ClC12[NH2+]C(CCCl)(c3c1cccc3)c1c(cccc1)C2,"[-0.134168, 0.309248, -0.342501, 0.221776, -0.222234, -0.026677, -0.182898, -0.007199, -0.064856, -0.098909, -0.092834, -0.074852, -0.11931, -0.037957, 0.083093, -0.140061, -0.093736, -0.094202, -0.134367, -0.27721, 0.392759, 0.341082, 0.137286, 0.145245, 0.128685, 0.11589, 0.122245, 0.118322, 0.114168, 0.134731, 0.125957, 0.112885, 0.113431, 0.132724, 0.146837, 0.147607]"
Cc1ccc(S(=O)(=O)N2CC3(C2)OCCO3)cc1,"[-0.388654, 0.201318, -0.152893, -0.064439, -0.13958, 1.163181, -0.6484, -0.6484, -0.33051, -0.145765, 0.458302, -0.145765, -0.36788, 0.032935, 0.032935, -0.36788, -0.064439, -0.152893, 0.129846, 0.129846, 0.129846, 0.132357, 0.12829, 0.115503, 0.115503, 0.115503, 0.115503, 0.088995, 0.088995, 0.088995, 0.088995, 0.12829, 0.132357]"
S(=O)(=O)(N1[C@H]2N(C)C=CC[C@@H]12)c1ccc(N)cc1,"[1.191475, -0.667562, -0.667562, -0.474552, 0.127742, -0.104903, -0.216613, -0.057338, -0.237303, -0.121039, 0.074368, -0.204325, -0.053253, -0.231922, 0.349522, -0.661648, -0.231922, -0.053253, 0.102584, 0.108532, 0.108532, 0.108532, 0.110554, 0.111415, 0.098298, 0.098298, 0.096382, 0.12121, 0.142621, 0.384649, 0.384649, 0.142621, 0.12121]"
C[NH+]1C2CCC1CC([NH2+]C1CCCC1)(C(N)=O)C2,"[-0.239439, -0.026986, 0.128329, -0.197205, -0.197205, 0.128329, -0.295237, 0.152451, -0.28615, 0.152508, -0.190313, -0.107549, -0.107549, -0.190313, 0.567304, -0.668408, -0.633658, -0.295237, 0.147581, 0.147581, 0.147581, 0.330082, 0.11997, 0.111677, 0.111677, 0.111677, 0.111677, 0.11997, 0.151843, 0.151843, 0.339311, 0.339311, 0.097177, 0.096406, 0.096406, 0.070065, 0.070065, 0.070065, 0.070065, 0.096406, 0.096406, 0.398901, 0.398901, 0.151843, 0.151843]"
Cc1onc(-c2ccc(Br)s2)c1C(=O)[O-],"[-0.416416, 0.322326, -0.079829, -0.34338, 0.189239, -0.033591, -0.112828, -0.162127, 0.005224, -0.055328, 0.097006, -0.288062, 0.730355, -0.794253, -0.811858, 0.152994, 0.152994, 0.152994, 0.138624, 0.155919]"
O=C([O-])c1cnn(-c2ccccc2)c1OCc1cccnc1,"[-0.794656, 0.721582, -0.839797, -0.294422, 0.02767, -0.406197, 0.05512, 0.158989, -0.169042, -0.079643, -0.108073, -0.082546, -0.176012, 0.291734, -0.23546, 0.024436, 0.028003, -0.068079, -0.138448, 0.105399, -0.42631, 0.060171, 0.134522, 0.126006, 0.112759, 0.108934, 0.114403, 0.122814, 0.083264, 0.092429, 0.126822, 0.130476, 0.093577, 0.099575]"
Cn1c(=O)c2cn3c4ccccc4nc(C(F)(F)F)c3c2n(C)c1=O,"[-0.205731, -0.171677, 0.541338, -0.60961, -0.213101, -0.018751, 0.053029, 0.103654, -0.172737, -0.061304, -0.092817, -0.142347, 0.158627, -0.38009, 0.032712, 0.74048, -0.240005, -0.240005, -0.240005, -0.021053, 0.09664, -0.107027, -0.222302, 0.594381, -0.636751, 0.12651, 0.12651, 0.12651, 0.172358, 0.149676, 0.119775, 0.121506, 0.132064, 0.126514, 0.126514, 0.126514]"
CC(C)(C)C(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1,"[-0.387662, 0.216474, -0.387662, -0.387662, 0.085392, 0.069122, -0.618395, -0.568288, 1.197078, -0.634227, -0.634227, -0.12954, -0.019404, -0.208699, 0.309476, -0.13406, -0.064704, 0.328198, -0.467955, -0.057088, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.061431, 0.069173, 0.069173, 0.404151, 0.364177, 0.152893, 0.190829, 0.167491]"
CCOC(=O)c1csc(=O)n1Cc1nnsc1Cl,"[-0.359345, 0.125184, -0.272672, 0.573579, -0.572823, -0.003702, -0.208184, 0.051938, 0.438479, -0.569002, -0.086623, -0.06962, 0.087244, -0.105653, -0.203792, 0.198304, -0.012969, 0.01803, 0.119022, 0.119022, 0.119022, 0.072964, 0.072964, 0.206706, 0.130964, 0.130964]"
CC(C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1)n1cccn1,"[-0.377944, 0.014734, 0.493153, -0.627735, -0.163477, -0.033349, -0.18573, 1.177271, -0.637796, -0.635565, -0.307822, -0.0603, 0.042652, -0.345342, 0.042947, -0.058771, -0.028042, 0.168725, -0.064186, -0.244046, 0.005847, -0.444667, 0.13425, 0.13425, 0.13425, 0.117995, 0.109065, 0.109065, 0.183025, 0.095297, 0.095297, 0.080885, 0.080885, 0.080885, 0.080885, 0.095297, 0.095297, 0.109065, 0.109065, 0.145181, 0.149315, 0.130191]"
S(CP([O-])([O-])=O)CC(C([O-])=O)CC([O-])=O,"[-0.173016, -0.418802, 1.379345, -1.031403, -1.031403, -1.035711, -0.148303, -0.077002, 0.681027, -0.773869, -0.816206, -0.28918, 0.713882, -0.832127, -0.783349, 0.114799, 0.114799, 0.090481, 0.090481, 0.06279, 0.081383, 0.081383]"
CC(COC1CCCCO1)COC1CCCCO1,"[-0.361681, 0.019958, 0.040793, -0.377861, 0.361286, -0.232516, -0.109317, -0.167679, 0.079459, -0.391464, 0.040793, -0.377861, 0.361286, -0.232516, -0.109317, -0.167679, 0.079459, -0.391464, 0.109044, 0.109044, 0.109044, 0.066507, 0.059333, 0.059333, 0.027903, 0.097614, 0.097614, 0.074866, 0.074866, 0.080123, 0.080123, 0.059783, 0.059783, 0.059333, 0.059333, 0.027903, 0.097614, 0.097614, 0.074866, 0.074866, 0.080123, 0.080123, 0.059783, 0.059783]"
Cc1cccc(OC(C)C(=O)c2c(C)c(C#N)c(O)n(C)c2=O)c1C,"[-0.3643, 0.112677, -0.212705, -0.08471, -0.25507, 0.204452, -0.264336, 0.117527, -0.39258, 0.455949, -0.486283, -0.308057, 0.245435, -0.397039, -0.256646, 0.339935, -0.511636, 0.441965, -0.453486, -0.096272, -0.212499, 0.501752, -0.59001, -0.011565, -0.350569, 0.117224, 0.117224, 0.117224, 0.107357, 0.106308, 0.130224, 0.08749, 0.130809, 0.130809, 0.130809, 0.148354, 0.148354, 0.148354, 0.471853, 0.132798, 0.132798, 0.132798, 0.112428, 0.112428, 0.112428]"
Cn1nc2n(c1=O)CC(C(=O)Nc1cnc3n1CCCC3)CC2,"[-0.231425, 0.004965, -0.471334, 0.325048, -0.168401, 0.552467, -0.669057, -0.016213, -0.137815, 0.583027, -0.612207, -0.431532, 0.230348, -0.151833, -0.590612, 0.307156, -0.08744, -0.022071, -0.151714, -0.111509, -0.213242, -0.129043, -0.205583, 0.126629, 0.130813, 0.119613, 0.100826, 0.087366, 0.12722, 0.365597, 0.130599, 0.089302, 0.101243, 0.085847, 0.095655, 0.085342, 0.078738, 0.112584, 0.105506, 0.104176, 0.09496, 0.126502, 0.129501]"
Cc1nc(C2[NH2+]CCCC2NC(=O)OC(C)(C)C)co1,"[-0.454045, 0.491887, -0.552563, 0.097237, 0.057065, -0.222649, -0.009681, -0.150889, -0.193254, 0.127967, -0.501518, 0.762014, -0.678628, -0.385172, 0.458234, -0.431811, -0.431811, -0.431811, -0.043525, -0.18572, 0.161664, 0.161664, 0.161664, 0.126021, 0.375592, 0.375592, 0.105361, 0.105361, 0.097522, 0.097522, 0.097201, 0.097201, 0.085643, 0.338505, 0.12478, 0.12478, 0.12478, 0.12478, 0.12478, 0.12478, 0.12478, 0.12478, 0.12478, 0.169132]"
Cc1noc(C)c1CN(C)c1snc(Cl)c1C#N,"[-0.388323, 0.267185, -0.37989, -0.086722, 0.284146, -0.42511, -0.184736, -0.038807, 0.016567, -0.236072, 0.124092, 0.163086, -0.466294, 0.300329, -0.059186, -0.224555, 0.344304, -0.554881, 0.144123, 0.144123, 0.144123, 0.156472, 0.156472, 0.156472, 0.120405, 0.120405, 0.134091, 0.134091, 0.134091]"
CC(=O)Nc1nnc(-c2nonc2NC(C)=O)s1,"[-0.516435, 0.70127, -0.630551, -0.400643, 0.317273, -0.333045, -0.147421, 0.087662, 0.05461, -0.216398, 0.076825, -0.29696, 0.306689, -0.407361, 0.71005, -0.501666, -0.64471, 0.064413, 0.180085, 0.180085, 0.180085, 0.397572, 0.333301, 0.168423, 0.168423, 0.168423]"
O=C1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)[C@H](C[C@H]([NH3+])[C@@H](O)C4)CC3)CC2)CC1,"[-0.581569, 0.510061, 0.035639, -0.366586, -0.045231, -0.031609, -0.054375, 0.137305, -0.388162, -0.018492, -0.225558, 0.138301, -0.478573, 0.215872, -0.642963, -0.262975, -0.155096, -0.152739, -0.150372, -0.168455, -0.156633, -0.275594, 0.120386, 0.122703, 0.123304, 0.062011, 0.062367, 0.054271, 0.114998, 0.107627, 0.114298, 0.056311, 0.090775, 0.102134, 0.078789, 0.406838, 0.399613, 0.391649, 0.045486, 0.440978, 0.091733, 0.092169, 0.076258, 0.075598, 0.074864, 0.074792, 0.074243, 0.081361, 0.074682, 0.080802, 0.082854, 0.085831, 0.13008, 0.127997]"
CS(=O)(=O)N1CCC2(CC1)CNc1c(F)cccc12,"[-0.565327, 1.245276, -0.673272, -0.673272, -0.335765, -0.009069, -0.19933, 0.110017, -0.19933, -0.009069, -0.02733, -0.437434, 0.065706, 0.191865, -0.155835, -0.235328, -0.110501, -0.157616, -0.022701, 0.216871, 0.216871, 0.216871, 0.082842, 0.082842, 0.098094, 0.098094, 0.098094, 0.098094, 0.082842, 0.082842, 0.072884, 0.072884, 0.318511, 0.13957, 0.109404, 0.110703]"
O=C1NC(=O)c2c(Cl)ncc(Br)c21,"[-0.539192, 0.595858, -0.469512, 0.606626, -0.543455, -0.162249, 0.305926, -0.077181, -0.354669, 0.112644, 0.064617, -0.049868, -0.049077, 0.413851, 0.145681]"
Cc1c(Cl)cc(C[NH+]2CCn3c(CO)nnc3C2)c(N)c1C,"[-0.37541, 0.042028, 0.048074, -0.138795, -0.199588, -0.059964, -0.089511, 0.011594, -0.069615, -0.039095, -0.065518, 0.231778, 0.041994, -0.543005, -0.386489, -0.378011, 0.270279, -0.135654, 0.207421, -0.674942, 0.004116, -0.355456, 0.128101, 0.128101, 0.128101, 0.142733, 0.14338, 0.14338, 0.35726, 0.144553, 0.144553, 0.108253, 0.108253, 0.108918, 0.108918, 0.345107, 0.175479, 0.175479, 0.347119, 0.347119, 0.122988, 0.122988, 0.122988]"
CCC1(CC)C(=O)C(C#N)CN1C(=O)OC(C)(C)C,"[-0.327891, -0.139718, 0.12252, -0.139718, -0.327891, 0.454893, -0.438881, -0.140117, 0.354909, -0.515006, -0.024352, -0.285285, 0.708659, -0.669625, -0.353952, 0.453765, -0.43096, -0.43096, -0.43096, 0.107438, 0.107438, 0.107438, 0.091833, 0.091833, 0.091833, 0.091833, 0.107438, 0.107438, 0.107438, 0.209719, 0.097014, 0.097014, 0.127207, 0.127207, 0.127207, 0.127207, 0.127207, 0.127207, 0.127207, 0.127207, 0.127207]"
O=S(=O)(Nc1snc2ccccc12)c1ccc(F)cc1,"[-0.591835, 1.187249, -0.595872, -0.522823, 0.13243, 0.200462, -0.519203, 0.251269, -0.179253, -0.063067, -0.111467, -0.101662, -0.070202, -0.161679, -0.042208, -0.212578, 0.334267, -0.157795, -0.21415, -0.032308, 0.38232, 0.129425, 0.116087, 0.115737, 0.125877, 0.134535, 0.165954, 0.165954, 0.134535]"
CC(C)C(C(=O)[O-])n1c(=O)[nH]c2sc3c(c2c1=O)CCC3,"[-0.361958, 0.107153, -0.361958, -0.029275, 0.681531, -0.781225, -0.825399, -0.262672, 0.669836, -0.629584, -0.398061, 0.193061, 0.031621, -0.035979, 0.049989, -0.244936, 0.54205, -0.610114, -0.148371, -0.106078, -0.138132, 0.103333, 0.103333, 0.103333, 0.049352, 0.103333, 0.103333, 0.103333, 0.098841, 0.39981, 0.08303, 0.08303, 0.077349, 0.077349, 0.08487, 0.08487]"
CCc1nc(-c2cnccn2)nc(SCC(=O)[O-])c1C,"[-0.312473, -0.150633, 0.273932, -0.512349, 0.348751, 0.133231, 0.053509, -0.336377, 0.067247, 0.068452, -0.355392, -0.406991, 0.190538, -0.042135, -0.297978, 0.757763, -0.825766, -0.824926, 0.000745, -0.362486, 0.108178, 0.108178, 0.108178, 0.095442, 0.095442, 0.114149, 0.114905, 0.120332, 0.138197, 0.138197, 0.130712, 0.130712, 0.130712]"
CCC(C)CC(=O)N1CCC(n2cc(C(C)(C)[NH3+])nn2)CC1,"[-0.326351, -0.107692, 0.101446, -0.366546, -0.317705, 0.548329, -0.690048, -0.161041, -0.028274, -0.207522, 0.0923, 0.150765, -0.141327, 0.06068, 0.357736, -0.42902, -0.433364, -0.501228, -0.319599, -0.200744, -0.208695, -0.019772, 0.099202, 0.099204, 0.098571, 0.069958, 0.067037, 0.043442, 0.108627, 0.102199, 0.108788, 0.117228, 0.12192, 0.084493, 0.102528, 0.109587, 0.092444, 0.098496, 0.189506, 0.144202, 0.140035, 0.13285, 0.142647, 0.137379, 0.139524, 0.407647, 0.413786, 0.394774, 0.096124, 0.108397, 0.093076, 0.084]"
Cc1cc(C)c(C2(C(=O)[O-])CCCN(C)C2=O)c(C)c1,"[-0.369327, 0.164104, -0.249971, 0.115324, -0.3667, -0.049524, -0.113961, 0.69258, -0.81645, -0.801127, -0.158017, -0.1458, -0.026346, -0.089859, -0.217697, 0.495727, -0.67714, 0.115324, -0.3667, -0.249971, 0.115642, 0.115642, 0.115642, 0.11536, 0.118168, 0.118168, 0.118168, 0.087941, 0.087941, 0.083441, 0.083441, 0.074751, 0.074751, 0.112204, 0.112204, 0.112204, 0.118168, 0.118168, 0.118168, 0.11536]"
O=C1N=C(O)/C(=C\NC2CC2)C(=O)N1c1ccc(OC)cc1,"[-0.692195, 0.703862, -0.708771, 0.576221, -0.482161, -0.357923, 0.196865, -0.226276, 0.112584, -0.251301, -0.256335, 0.548914, -0.6435, -0.278612, 0.154892, -0.14086, -0.212505, 0.2646, -0.24809, -0.128807, -0.229612, -0.135173, 0.487127, 0.141422, 0.333614, 0.090762, 0.132897, 0.125704, 0.126976, 0.13163, 0.132628, 0.138718, 0.103249, 0.113536, 0.103702, 0.135924, 0.136294]"
Nc1nnnn1NCc1ccc(-c2ccccc2)o1,"[-0.641405, 0.48426, -0.511004, -0.109922, -0.232837, 0.085246, -0.341631, -0.078022, 0.210741, -0.2499, -0.231996, 0.165826, 0.020708, -0.135382, -0.097162, -0.109107, -0.097162, -0.135382, -0.195985, 0.404699, 0.404699, 0.317696, 0.100559, 0.100559, 0.164808, 0.154533, 0.112847, 0.11027, 0.106331, 0.11027, 0.112847]"
COCC(Nc1ncnc2cccc(F)c12)c1ccccn1,"[-0.129983, -0.289309, 0.010636, 0.064227, -0.374622, 0.437804, -0.505826, 0.293889, -0.54981, 0.275407, -0.201109, -0.025167, -0.251086, 0.293543, -0.144256, -0.223067, 0.211045, -0.187972, -0.016678, -0.147594, 0.115041, -0.448972, 0.094945, 0.094945, 0.094945, 0.070359, 0.070359, 0.063271, 0.309941, 0.09016, 0.124854, 0.127081, 0.158879, 0.149651, 0.119866, 0.130772, 0.093833]"
Cc1ccc2c(c1)N(C(C)(C)C(=O)[O-])C(=O)C(c1ccccc1)O2,"[-0.373499, 0.157803, -0.160893, -0.19205, 0.16017, 0.0875, -0.228541, -0.196352, 0.202366, -0.398344, -0.398344, 0.661126, -0.808651, -0.809604, 0.470778, -0.595933, 0.043323, 0.027915, -0.130435, -0.090471, -0.090796, -0.090471, -0.130435, -0.286711, 0.118862, 0.118862, 0.118862, 0.115113, 0.138713, 0.130158, 0.127672, 0.127672, 0.127672, 0.127672, 0.127672, 0.127672, 0.117609, 0.109612, 0.110197, 0.10672, 0.110197, 0.109612]"
CC1CN(S(=O)(=O)c2ncccc2C#N)CC[NH2+]1,"[-0.397424, 0.177499, -0.094592, -0.312058, 1.116144, -0.601672, -0.601672, 0.045698, -0.299243, 0.130281, -0.101797, -0.039386, 0.015392, 0.29965, -0.44277, -0.04563, -0.023454, -0.229878, 0.133862, 0.133862, 0.133862, 0.098223, 0.105972, 0.105972, 0.128404, 0.153931, 0.180946, 0.110903, 0.110903, 0.126926, 0.126926, 0.377108, 0.377108]"
S(C(=O)C)C1N(C)C(=O)c2n(c3c(c(OC)ccc3)c2)C1=O,"[-0.182136, 0.535325, -0.47045, -0.471728, -0.025336, -0.124621, -0.210042, 0.472232, -0.620861, -0.007368, -0.141846, 0.174777, -0.095044, 0.248468, -0.207883, -0.135534, -0.262949, -0.038854, -0.215247, -0.139953, 0.516265, -0.526018, 0.162631, 0.1803, 0.181196, 0.156904, 0.110931, 0.125554, 0.134792, 0.106467, 0.115749, 0.10669, 0.136341, 0.120658, 0.128624, 0.161964]"
Cn1cnnc1C[NH+]1CCCC(C)(Cc2ccc3c(c2)OCO3)C1,"[-0.24412, 0.039466, 0.081058, -0.372585, -0.365544, 0.245159, -0.138712, 0.02896, -0.052293, -0.134526, -0.196778, 0.17763, -0.402255, -0.231081, 0.108534, -0.169483, -0.200608, 0.147015, 0.1636, -0.257719, -0.284303, 0.230982, -0.284425, -0.118566, 0.141979, 0.141979, 0.141979, 0.183281, 0.170248, 0.170248, 0.291783, 0.117067, 0.117067, 0.092334, 0.092334, 0.091677, 0.091677, 0.118903, 0.118903, 0.118903, 0.09545, 0.09545, 0.115283, 0.140706, 0.146363, 0.085932, 0.085932, 0.132556, 0.132556]"
O=c1cc(Br)c(-c2ccccc2)n[nH]1,"[-0.697799, 0.557575, -0.258261, 0.097451, -0.050554, 0.119783, 0.017258, -0.135159, -0.083539, -0.097973, -0.083539, -0.135159, -0.204021, -0.173178, 0.188519, 0.118584, 0.108981, 0.1104, 0.108981, 0.118584, 0.373066]"
Cc1nc2c(s1)CNc1c(ccc3c1OCC3)C2,"[-0.399845, 0.28706, -0.50378, 0.185935, -0.08132, -0.019075, 0.015835, -0.439452, 0.059038, 0.03372, -0.192232, -0.154606, -0.000488, 0.117169, -0.279791, 0.075896, -0.18459, -0.194054, 0.146171, 0.146171, 0.146171, 0.080694, 0.080694, 0.297665, 0.110353, 0.115315, 0.07403, 0.07403, 0.100903, 0.100903, 0.100741, 0.100741]"
CCC1(C)CC(O)(CC[NH2+]Cc2ccccc2)CCO1,"[-0.313032, -0.166194, 0.345278, -0.435204, -0.336809, 0.372965, -0.633723, -0.249764, 0.01318, -0.180661, -0.057092, 0.061121, -0.1491, -0.089976, -0.100491, -0.089976, -0.1491, -0.280104, 0.077943, -0.368578, 0.098862, 0.098862, 0.098862, 0.081893, 0.081893, 0.129424, 0.129424, 0.129424, 0.108878, 0.108878, 0.392208, 0.109478, 0.109478, 0.097507, 0.097507, 0.353874, 0.353874, 0.121411, 0.121411, 0.121219, 0.106995, 0.109868, 0.106995, 0.121219, 0.105536, 0.105536, 0.064403, 0.064403]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1CC(F)(F)F,"[-0.418757, 0.349368, -0.452672, 0.292369, -0.234889, 0.369872, -0.544417, 0.303973, -0.39721, -0.404566, 0.094961, 0.175904, -0.010287, -0.045093, -0.375439, 0.807961, -0.263749, -0.263749, -0.263749, 0.151678, 0.151678, 0.151678, 0.149949, 0.149949, 0.149949, 0.187643, 0.187643]"
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,"[-0.397871, 0.193473, -0.172135, -0.108347, -0.10733, -0.183743, 0.312778, -0.668524, -0.396193, -0.048324, -0.095434, 0.183861, -0.607331, 0.102896, -0.622393, 0.201807, -0.639962, -0.235336, 0.050516, 0.050264, 0.112944, 0.11208, 0.111175, 0.113352, 0.030833, 0.436739, 0.114488, 0.115691, 0.120582, 0.070144, 0.084078, 0.040736, 0.40368, 0.058562, 0.431905, 0.061342, 0.440418, 0.0936, 0.102182, 0.059806, 0.072991]"
CCOC(=O)C(O)(CC(=O)Nc1ccccc1F)C(F)(F)F,"[-0.357668, 0.122097, -0.262378, 0.559558, -0.546799, 0.07287, -0.544774, -0.337478, 0.606575, -0.621241, -0.420805, 0.111112, -0.157775, -0.114913, -0.072856, -0.229116, 0.209055, -0.150617, 0.702522, -0.238008, -0.238008, -0.238008, 0.120121, 0.120121, 0.120121, 0.078893, 0.078893, 0.433866, 0.15837, 0.15837, 0.372819, 0.129181, 0.115361, 0.111942, 0.148599]"
S(=O)(=O)(NCC[NH+]=C(N1CCC(C)CC1)N)c1cc(C)ccc1,"[1.214152, -0.651869, -0.659918, -0.566951, 0.020813, -0.00523, -0.413034, 0.544633, -0.180051, -0.018539, -0.182657, 0.085472, -0.369066, -0.186028, -0.019973, -0.678129, -0.119089, -0.134443, 0.172577, -0.378535, -0.123822, -0.07454, -0.09756, 0.364138, 0.103023, 0.092833, 0.091299, 0.081798, 0.34332, 0.080837, 0.086022, 0.086736, 0.0932, 0.045963, 0.106812, 0.104099, 0.103344, 0.082293, 0.097732, 0.099626, 0.074455, 0.39677, 0.406586, 0.128007, 0.127226, 0.124924, 0.125801, 0.125625, 0.122069, 0.127249]"
Cc1ccc(S(=O)(=O)CN(C)c2ccccc2)cc1,"[-0.385512, 0.193848, -0.15449, -0.072649, -0.13847, 1.105294, -0.66621, -0.66621, -0.230504, -0.14661, -0.225162, 0.177922, -0.189165, -0.085295, -0.120334, -0.085295, -0.189165, -0.072649, -0.15449, 0.127842, 0.127842, 0.127842, 0.129109, 0.127472, 0.159928, 0.159928, 0.105966, 0.105966, 0.105966, 0.124203, 0.109034, 0.10423, 0.109034, 0.124203, 0.127472, 0.129109]"
C[C@H]1CCC[C@@H](C)N1C(NC1CCCCC1)=[NH+]c1ccc(Cl)cc1,"[-0.386977, 0.183219, -0.190165, -0.117345, -0.190165, 0.183219, -0.386977, -0.281756, 0.497734, -0.396415, 0.174779, -0.185637, -0.118618, -0.122444, -0.118618, -0.185637, -0.408035, 0.220972, -0.155468, -0.1427, 0.145214, -0.144472, -0.1427, -0.155468, 0.116871, 0.116871, 0.116871, 0.060253, 0.091018, 0.091018, 0.077125, 0.077125, 0.091018, 0.091018, 0.060253, 0.116871, 0.116871, 0.116871, 0.343438, 0.05125, 0.087716, 0.087716, 0.070942, 0.070942, 0.068124, 0.068124, 0.070942, 0.070942, 0.087716, 0.087716, 0.352849, 0.143261, 0.139732, 0.139732, 0.143261]"
CN(CC1CCC[NH2+]1)c1cccc(Br)n1,"[-0.23034, -0.147661, -0.095866, 0.151943, -0.188742, -0.141817, 0.006823, -0.21722, 0.35645, -0.244868, 0.004982, -0.230002, 0.280169, -0.157831, -0.457241, 0.110237, 0.110237, 0.110237, 0.092616, 0.092616, 0.084446, 0.096958, 0.096958, 0.090548, 0.090548, 0.098604, 0.098604, 0.364019, 0.364019, 0.140417, 0.124732, 0.145424]"
Cc1[nH+]cc2c(c1CNC(=O)c1nnc3n1CCCCC3)CC[NH2+]C2,"[-0.438096, 0.302281, -0.193137, 0.059672, -0.00442, 0.108919, -0.059113, -0.020492, -0.382595, 0.532685, -0.645684, 0.112881, -0.331639, -0.402084, 0.310356, -0.054274, -0.031362, -0.14599, -0.133863, -0.11702, -0.20976, -0.218719, 0.001356, -0.1814, -0.055695, 0.164053, 0.164053, 0.164053, 0.404218, 0.183523, 0.09952, 0.09952, 0.364807, 0.110931, 0.110931, 0.09298, 0.09298, 0.07668, 0.07668, 0.083911, 0.083911, 0.122314, 0.122314, 0.151376, 0.151376, 0.118537, 0.118537, 0.373157, 0.373157, 0.14684, 0.14684]"
s1c2c(cccc2)cc1C(N(O)C(=O)NCCO)C,"[-0.016644, 0.004652, 0.063683, -0.137979, -0.112263, -0.100728, -0.141439, -0.230836, 0.003311, 0.123378, -0.128582, -0.445437, 0.604946, -0.704537, -0.417035, -0.009008, 0.102477, -0.639227, -0.385118, 0.116242, 0.104328, 0.109359, 0.123839, 0.148649, 0.085059, 0.43014, 0.350159, 0.088843, 0.077396, 0.056239, 0.066227, 0.438657, 0.130388, 0.119125, 0.121739]"
COC(=O)c1sc(OC)c(C(F)(F)F)c1O,"[-0.127729, -0.245523, 0.601381, -0.598263, -0.349318, 0.066458, 0.236363, -0.125978, -0.139794, -0.41737, 0.830369, -0.261477, -0.261477, -0.261477, 0.376396, -0.463208, 0.112432, 0.112432, 0.112432, 0.125492, 0.125492, 0.125492, 0.426878]"
S=C(SCC1=CCOC1=O)NCc1ccccc1,"[-0.610096, 0.290756, -0.10236, -0.145538, -0.055269, -0.071377, 0.036681, -0.311846, 0.584507, -0.615628, -0.23899, -0.023831, 0.06771, -0.142959, -0.094051, -0.101412, -0.094051, -0.142959, 0.127151, 0.127151, 0.176243, 0.128851, 0.128851, 0.341863, 0.090703, 0.090703, 0.117225, 0.108002, 0.108743, 0.108002, 0.117225]"
OCC1CC1c1ccc(Cl)c(C(F)(F)F)c1,"[-0.66644, 0.111037, -0.070126, -0.266172, -0.086115, 0.102642, -0.109614, -0.144633, 0.137455, -0.117727, -0.187285, 0.773719, -0.264684, -0.265298, -0.244355, -0.129641, 0.447708, 0.063968, 0.05748, 0.092958, 0.126828, 0.126365, 0.101213, 0.13185, 0.142893, 0.135975]"
Cc1nn(C)c(C)c1OS(=O)(=O)c1c(Cl)cccc1Cl,"[-0.373825, 0.153957, -0.499051, 0.182644, -0.246147, 0.091483, -0.370209, 0.03358, -0.313576, 1.234054, -0.58448, -0.58448, -0.242298, 0.177403, -0.078414, -0.161182, -0.007182, -0.161182, 0.177403, -0.078414, 0.131756, 0.131756, 0.131756, 0.128976, 0.128976, 0.128976, 0.137186, 0.137186, 0.137186, 0.156974, 0.142211, 0.156974]"
CCOC(=O)COc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N,"[-0.364451, 0.125407, -0.291299, 0.635142, -0.598835, -0.108919, -0.213, 0.422803, -0.369002, 0.111139, 0.736425, -0.239581, -0.239581, -0.239581, -0.166703, -0.047689, 0.750527, -0.235018, -0.235018, -0.235018, -0.078831, 0.307877, -0.429166, 0.119159, 0.119159, 0.119159, 0.073833, 0.073833, 0.15281, 0.15281, 0.191609]"
Cc1csc2nc(Cl)c(C3CC3C(=O)[O-])n12,"[-0.388261, 0.240178, -0.310149, 0.070933, 0.236354, -0.576129, 0.155206, -0.079934, 0.030741, -0.058643, -0.243702, -0.180219, 0.7443, -0.851517, -0.825882, -0.06042, 0.142114, 0.142114, 0.142114, 0.200574, 0.101064, 0.126553, 0.126553, 0.11606]"
CC1CCCC(C)N1C(=O)C1(C)Oc2ccccc2NC1=O,"[-0.388437, 0.175429, -0.180775, -0.114828, -0.180775, 0.175429, -0.388437, -0.194293, 0.444707, -0.642309, 0.118485, -0.402243, -0.243231, 0.160914, -0.188492, -0.102831, -0.113729, -0.178262, 0.120967, -0.386509, 0.530406, -0.642097, 0.116903, 0.116903, 0.116903, 0.053642, 0.084653, 0.084653, 0.072979, 0.072979, 0.084653, 0.084653, 0.053642, 0.116903, 0.116903, 0.116903, 0.143082, 0.143082, 0.143082, 0.136191, 0.112587, 0.111613, 0.138178, 0.399824]"
CCCN(Cc1cncs1)C1CC(OCC)C1(C)C,"[-0.322798, -0.097195, -0.03866, -0.202919, -0.06639, 0.004552, -0.041004, -0.417151, 0.008915, 0.064204, 0.066343, -0.2769, 0.143607, -0.32546, 0.116545, -0.365504, 0.129633, -0.378387, -0.378387, 0.098883, 0.098883, 0.098883, 0.064992, 0.064992, 0.062043, 0.062043, 0.083054, 0.083054, 0.133369, 0.156409, 0.054175, 0.100298, 0.100298, 0.03732, 0.048298, 0.048298, 0.113207, 0.113207, 0.113207, 0.107008, 0.107008, 0.107008, 0.107008, 0.107008, 0.107008]"
COc1cc(Br)c(O)c(Cl)c1OC,"[-0.129211, -0.205415, 0.160373, -0.261199, 0.015863, -0.10054, 0.211943, -0.509639, -0.062197, -0.061471, 0.09817, -0.25915, -0.126685, 0.10959, 0.10959, 0.10959, 0.151035, 0.440398, 0.102984, 0.102984, 0.102984]"
Nc1ccc(Cl)c2c(NC(CO)C(=O)[O-])nccc12,"[-0.751143, 0.241839, -0.178419, -0.159346, 0.107181, -0.108271, -0.111235, 0.380859, -0.404512, -0.007566, 0.09663, -0.603949, 0.683329, -0.807772, -0.842361, -0.468386, 0.091962, -0.246035, 0.032422, 0.33221, 0.35217, 0.131496, 0.135065, 0.244895, 0.063215, 0.065076, 0.068994, 0.441908, 0.087476, 0.132269]"
COc1cc(OC)nc(Sc2cccc(F)c2C(=O)[O-])n1,"[-0.121344, -0.227609, 0.485391, -0.448267, 0.485391, -0.227609, -0.121344, -0.526466, 0.398891, -0.102869, 0.077551, -0.151034, -0.06035, -0.214969, 0.280548, -0.157202, -0.18495, 0.706058, -0.768287, -0.830442, -0.526466, 0.108202, 0.108202, 0.108202, 0.183859, 0.108202, 0.108202, 0.108202, 0.12723, 0.122246, 0.152829]"
Nc1ccc(F)c2c1CN(C1CC1)S(=O)(=O)C21CC1,"[-0.703768, 0.242606, -0.193051, -0.221442, 0.218088, -0.151367, -0.085701, -0.081034, -0.035671, -0.318965, 0.10344, -0.248218, -0.248218, 1.140878, -0.634043, -0.634043, -0.032419, -0.219157, -0.219157, 0.34843, 0.34843, 0.136704, 0.148042, 0.093199, 0.093199, 0.074606, 0.128071, 0.128071, 0.128071, 0.128071, 0.141587, 0.141587, 0.141587, 0.141587]"
COc1ccccc1C(C)N(C)S(=O)(=O)C(C)C(F)(F)F,"[-0.135568, -0.201254, 0.216632, -0.242557, -0.080139, -0.138036, -0.127421, -0.071071, 0.152445, -0.393543, -0.285786, -0.207877, 1.153266, -0.618165, -0.6011, -0.307315, -0.325591, 0.786326, -0.24342, -0.247788, -0.255046, 0.105497, 0.105497, 0.105497, 0.127395, 0.109747, 0.106188, 0.109021, 0.067327, 0.122683, 0.122683, 0.122683, 0.119591, 0.119591, 0.119591, 0.205218, 0.134932, 0.134932, 0.134932]"
CC(Nc1ccnc2ccsc12)c1nnc2ccccn12,"[-0.382191, 0.152895, -0.483845, 0.251255, -0.225878, 0.118795, -0.462221, 0.226392, -0.200469, -0.139295, 0.052412, -0.118873, 0.202685, -0.288796, -0.456972, 0.297057, -0.182967, -0.053506, -0.148401, 0.005422, -0.037653, 0.123966, 0.123966, 0.123966, 0.071998, 0.310097, 0.118484, 0.092753, 0.1468, 0.174985, 0.155843, 0.133549, 0.144866, 0.152881]"
Nc1nc(=O)c(C[NH+](Cc2ccccc2)Cc2ccccc2)n[nH]1,"[-0.67579, 0.612778, -0.670881, 0.538588, -0.680454, 0.057216, -0.105687, 0.019632, -0.098422, 0.066852, -0.144022, -0.086295, -0.096063, -0.086295, -0.144022, -0.098422, 0.066852, -0.144022, -0.086295, -0.096063, -0.086295, -0.144022, -0.131873, -0.238137, 0.414946, 0.414946, 0.152745, 0.152745, 0.305856, 0.124511, 0.124511, 0.12153, 0.105634, 0.105966, 0.105634, 0.12153, 0.124511, 0.124511, 0.12153, 0.105634, 0.105966, 0.105634, 0.12153, 0.391274]"
Brc1ccc(C(S(=O)(=O)N)(F)F)cc1,"[-0.133029, 0.129428, -0.134639, -0.076259, -0.07837, 0.345753, 1.127605, -0.598742, -0.598742, -0.794057, -0.190021, -0.190021, -0.076259, -0.134639, 0.142725, 0.136322, 0.421949, 0.421949, 0.136322, 0.142725]"
CC(C)c1nnc2sc(-c3nc4ncccn4n3)nn12,"[-0.357691, 0.061655, -0.354561, 0.256757, -0.345452, -0.36727, 0.192218, 0.108787, 0.104428, 0.307636, -0.547878, 0.436019, -0.437469, 0.172366, -0.196914, 0.056278, 0.140883, -0.358881, -0.203351, 0.061837, 0.115563, 0.115563, 0.115563, 0.083196, 0.115563, 0.115563, 0.115563, 0.133191, 0.173429, 0.187407]"
[O-][N+](=O)c1ccc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1,"[-0.444091, 0.600298, -0.442389, 0.031201, -0.088243, -0.182097, 0.249119, -0.242341, 0.169154, -0.267028, 0.469615, -0.624527, -0.016902, 0.178841, -0.198039, -0.078533, -0.129541, -0.082104, -0.185584, -0.38333, 0.275331, -0.405996, -0.187299, -0.084149, 0.144348, 0.169406, 0.310896, 0.137067, 0.11924, 0.108977, 0.107223, 0.112276, 0.104492, 0.150753, 0.139943, 0.148773, 0.169722, 0.145519]"
Cc1cc(C(=O)[O-])c(C)n1-n1c(C)cc(C(=O)[O-])c1C,"[-0.387533, 0.158639, -0.306527, -0.225363, 0.715724, -0.845904, -0.82992, 0.163358, -0.388124, 0.010682, 0.010682, 0.158639, -0.387533, -0.306527, -0.225363, 0.715724, -0.845904, -0.82992, 0.163358, -0.388124, 0.132762, 0.132762, 0.132762, 0.14032, 0.132121, 0.132121, 0.132121, 0.132762, 0.132762, 0.132762, 0.14032, 0.132121, 0.132121, 0.132121]"
Cc1ccc(S(=O)(=O)NCC2OCC(NC3COC3)C2O)cc1,"[-0.385197, 0.191198, -0.146478, -0.075453, -0.142084, 1.221954, -0.65398, -0.667304, -0.546667, -0.040825, 0.104298, -0.331866, 0.005876, 0.079753, -0.534224, 0.106609, 0.022954, -0.395135, 0.005778, 0.183004, -0.641195, -0.071242, -0.151072, 0.126953, 0.131192, 0.12517, 0.125335, 0.127385, 0.349292, 0.099979, 0.073724, 0.070531, 0.082686, 0.059967, 0.055676, 0.28874, 0.070601, 0.07796, 0.081364, 0.075392, 0.080508, 0.063726, 0.441224, 0.12401, 0.129882]"
CCN1CC2(C(=O)[O-])CN(c3nnnn3-c3ccccc3)CC2C1=O,"[-0.356474, 0.042171, -0.15402, -0.063379, -0.026488, 0.686371, -0.800544, -0.807203, -0.057542, -0.172852, 0.347915, -0.401741, -0.119416, -0.179501, 0.017329, 0.136702, -0.159514, -0.072898, -0.089705, -0.072038, -0.162206, -0.038565, -0.159753, 0.502986, -0.663981, 0.115943, 0.115943, 0.115943, 0.079875, 0.079875, 0.090043, 0.090043, 0.09806, 0.09806, 0.137812, 0.118739, 0.115906, 0.118739, 0.137812, 0.093472, 0.093472, 0.12461]"
N#CC(Cc1ccccc1F)C(=O)NC1CCCCC1,"[-0.518974, 0.360158, -0.148176, -0.161659, -0.027567, -0.122292, -0.122898, -0.063727, -0.238639, 0.247244, -0.157923, 0.560379, -0.667976, -0.415942, 0.178161, -0.185469, -0.120937, -0.126917, -0.120937, -0.185469, 0.175152, 0.111672, 0.111672, 0.119683, 0.11214, 0.10998, 0.147043, 0.352949, 0.056311, 0.082411, 0.082411, 0.069836, 0.069836, 0.066984, 0.066984, 0.069836, 0.069836, 0.082411, 0.082411]"
CCC(C#N)(CC)NC(=O)c1ccc(Br)o1,"[-0.323602, -0.152754, 0.243207, 0.310888, -0.508004, -0.152754, -0.323602, -0.455555, 0.521869, -0.630864, 0.059308, -0.154122, -0.226695, 0.218256, -0.048685, -0.171755, 0.10987, 0.10987, 0.10987, 0.105284, 0.105284, 0.105284, 0.105284, 0.10987, 0.10987, 0.10987, 0.343807, 0.187593, 0.183108]"
N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2C1c1ccco1,"[-0.495909, 0.35448, -0.182912, 0.616645, -0.591546, -0.407791, 0.350643, -0.29255, -0.095124, 0.16801, -0.185848, -0.081341, -0.125749, -0.081341, -0.185848, 0.462337, -0.624321, -0.294653, -0.009178, 0.176907, -0.248178, -0.20426, 0.016701, -0.167295, 0.205347, 0.414996, 0.370744, 0.120116, 0.10997, 0.1077, 0.10997, 0.120116, 0.129076, 0.163868, 0.147711, 0.128508]"
Fc1ccc2c(c1)-n1nc(C(F)(F)F)nc1CN2,"[-0.169438, 0.278098, -0.215726, -0.171444, 0.14976, 0.06104, -0.287396, 0.125704, -0.309451, 0.108325, 0.74499, -0.244203, -0.231091, -0.24344, -0.488727, 0.30401, -0.051794, -0.387274, 0.151601, 0.144896, 0.162011, 0.10912, 0.10912, 0.35131]"
O=C1NCCCc2[nH]c(C3C4CC5CC(C4)CC3C5)nc21,"[-0.750898, 0.548091, -0.411711, 0.026383, -0.146148, -0.191716, 0.182623, -0.329312, 0.349962, -0.120666, 0.022572, -0.192804, 0.041526, -0.193547, 0.041526, -0.192804, -0.192804, 0.022572, -0.192804, -0.581721, -0.048335, 0.361859, 0.079452, 0.079452, 0.087508, 0.087508, 0.109531, 0.109531, 0.351811, 0.08149, 0.056832, 0.075999, 0.075999, 0.048932, 0.071174, 0.071174, 0.048932, 0.075999, 0.075999, 0.075999, 0.075999, 0.056832, 0.075999, 0.075999]"
CC(C)(C)OC(=O)NCc1cc(N)c(C(=O)[O-])cn1,"[-0.431728, 0.457141, -0.431728, -0.431728, -0.38741, 0.754894, -0.68948, -0.457554, -0.022349, 0.271762, -0.342267, 0.358141, -0.626157, -0.256077, 0.696077, -0.793796, -0.836817, 0.119933, -0.492332, 0.124456, 0.124456, 0.124456, 0.124456, 0.124456, 0.124456, 0.124456, 0.124456, 0.124456, 0.303247, 0.086397, 0.086397, 0.154655, 0.352511, 0.352511, 0.085655]"
COC(=O)C(C)S(=O)(=O)N1CCCC(CC(=O)[O-])C1,"[-0.130904, -0.232882, 0.632122, -0.584644, -0.250978, -0.331033, 1.158224, -0.622645, -0.637948, -0.288927, -0.010975, -0.13801, -0.148963, 0.040815, -0.317769, 0.751844, -0.856598, -0.839148, -0.042987, 0.118481, 0.118481, 0.118481, 0.17996, 0.134972, 0.134972, 0.134972, 0.077882, 0.077882, 0.083043, 0.083043, 0.0793, 0.0793, 0.058863, 0.112891, 0.112891, 0.072997, 0.072997]"
O=c1c(-c2cscn2)c(C(F)(F)F)oc2cc(O)ccc12,"[-0.570631, 0.441618, -0.146206, 0.195762, -0.245216, 0.114423, 0.01836, -0.380244, 0.057282, 0.743179, -0.239266, -0.228725, -0.248768, -0.139646, 0.282632, -0.342016, 0.386687, -0.526377, -0.248794, -0.035097, -0.181285, 0.189168, 0.16986, 0.18047, 0.469431, 0.161089, 0.12231]"
CCCC(C(=O)[O-])n1nnnc1C(Cl)(Cl)Cl,"[-0.318837, -0.079732, -0.160079, -0.054939, 0.68554, -0.780571, -0.788471, 0.125481, -0.133722, -0.103925, -0.299919, 0.144172, 0.249321, -0.069919, -0.069919, -0.069919, 0.100084, 0.100084, 0.100084, 0.066543, 0.066543, 0.090816, 0.090816, 0.110468]"
O=C1N2C(=C(C#N)C(=O)CCC2)Nc2c1cccc2,"[-0.570908, 0.527973, -0.174231, 0.385511, -0.335216, 0.361387, -0.588933, 0.506795, -0.626836, -0.25598, -0.135277, -0.015215, -0.347185, 0.246585, -0.15579, -0.064399, -0.107433, -0.036982, -0.19522, 0.13529, 0.117661, 0.103465, 0.09732, 0.105843, 0.105782, 0.383296, 0.124257, 0.121741, 0.125541, 0.161158]"
N#Cc1sc(CC[NH3+])nc1-c1ccc(Cl)s1,"[-0.487403, 0.331143, -0.12743, 0.077664, 0.245728, -0.237392, 0.075375, -0.446046, -0.372452, 0.19482, -0.041555, -0.105615, -0.17768, 0.060153, -0.051001, 0.06981, 0.14825, 0.14825, 0.095976, 0.095976, 0.400685, 0.400685, 0.400685, 0.138579, 0.162797]"
CCOC(=O)C1=C(CC)Nc2ccccc2NC1=N,"[-0.366525, 0.127308, -0.300348, 0.644745, -0.64626, -0.422274, 0.289752, -0.152256, -0.318642, -0.322558, 0.124951, -0.18184, -0.116204, -0.102037, -0.196899, 0.15633, -0.485346, 0.514204, -0.81821, 0.120561, 0.120561, 0.120561, 0.073176, 0.073176, 0.106727, 0.106727, 0.106928, 0.106928, 0.106928, 0.342776, 0.135349, 0.109655, 0.109655, 0.1356, 0.339655, 0.357148]"
COc1cc2c(c(OC)c1)C(C[NH3+])N(c1ccccc1O)C2,"[-0.129375, -0.24232, 0.295945, -0.308241, 0.093395, -0.16622, 0.253349, -0.210993, -0.139374, -0.390511, 0.083053, -0.007963, -0.41751, -0.190738, 0.066987, -0.206518, -0.134153, -0.116601, -0.251898, 0.238102, -0.523634, -0.053569, 0.108843, 0.108843, 0.108843, 0.139738, 0.115458, 0.115458, 0.115458, 0.145766, 0.0829, 0.106015, 0.106015, 0.373212, 0.373212, 0.373212, 0.120803, 0.105084, 0.103168, 0.139238, 0.452978, 0.082272, 0.082272]"
O=C(OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1)C,"[-0.643273, 0.727277, -0.306316, 0.02396, 0.069213, -0.136918, -0.12805, 0.060572, 0.021632, -0.220821, 0.530122, -0.564681, -0.324423, 0.146328, -0.382039, -0.382039, 0.406417, -0.473225, -0.12805, -0.136918, -0.512509, 0.08909, 0.08909, 0.124118, 0.121717, 0.163522, 0.140753, 0.140753, 0.122143, 0.122143, 0.122143, 0.122143, 0.122143, 0.122143, 0.121717, 0.124118, 0.168669, 0.168669, 0.168669]"
O=C(OCC)c1ncn2c1CN(C)C(=O)c1c-2ccc(C#CC)c1,"[-0.60541, 0.589139, -0.29097, 0.124097, -0.363997, -0.048493, -0.470355, 0.139752, -0.035734, 0.106066, -0.089569, -0.099069, -0.216026, 0.499916, -0.653338, -0.10495, 0.147616, -0.159594, -0.094257, 0.153599, -0.231845, -0.000992, -0.295457, -0.121438, 0.07345, 0.073013, 0.117786, 0.118017, 0.12124, 0.162988, 0.118222, 0.130954, 0.122356, 0.115697, 0.120481, 0.156569, 0.132233, 0.140687, 0.142698, 0.141951, 0.132966]"
Fc1c(N2CC[NH+](C)CC2)cc2n(CC)c3n(c2c1)c(=O)[nH]c(=O)c3,"[-0.144885, 0.193585, 0.074884, -0.151692, -0.054683, -0.063727, 0.034065, -0.245149, -0.06249, -0.064666, -0.265973, 0.093467, -0.088802, 0.036853, -0.358409, 0.326332, -0.187482, 0.113975, -0.281871, 0.68712, -0.647957, -0.484463, 0.62014, -0.716894, -0.504901, 0.125172, 0.074013, 0.132932, 0.128893, 0.347844, 0.142756, 0.140738, 0.142933, 0.122567, 0.136947, 0.10856, 0.084097, 0.157017, 0.094973, 0.10514, 0.115, 0.125275, 0.115211, 0.161737, 0.396456, 0.185364]"
COc1c(Cl)cc(Cl)cc1C(C)OCC(=O)[O-],"[-0.133618, -0.249329, 0.134147, 0.062991, -0.08782, -0.216319, 0.160879, -0.130391, -0.187509, -0.031433, 0.22072, -0.393873, -0.318693, -0.087271, 0.71134, -0.838249, -0.801065, 0.103001, 0.103001, 0.103001, 0.159133, 0.119274, 0.05381, 0.125587, 0.125587, 0.125587, 0.083756, 0.083756]"
CCN1C(C(C)=O)C(=O)c2ccccc2S1(=O)=O,"[-0.354786, 0.044387, -0.329099, -0.132986, 0.56143, -0.487486, -0.503989, 0.430034, -0.470472, -0.035102, -0.064705, -0.06328, -0.046576, -0.07319, -0.118526, 1.139746, -0.605568, -0.605568, 0.112849, 0.112849, 0.112849, 0.090921, 0.090921, 0.144476, 0.165468, 0.165468, 0.165468, 0.135175, 0.133651, 0.137966, 0.147677]"
O=S(=O)(CS(=O)(=O)Oc1ccccc1)Oc1ccccc1,"[-0.583652, 1.319428, -0.583652, -0.558754, 1.319428, -0.583652, -0.583652, -0.355826, 0.292413, -0.227404, -0.066564, -0.130012, -0.066564, -0.227404, -0.355826, 0.292413, -0.227404, -0.066564, -0.130012, -0.066564, -0.227404, 0.289774, 0.289774, 0.138964, 0.115247, 0.110415, 0.115247, 0.138964, 0.138964, 0.115247, 0.110415, 0.115247, 0.138964]"
Nc1nc(Oc2ccccc2F)c(I)c(=O)[nH]1,"[-0.667063, 0.644833, -0.599488, 0.465202, -0.249078, 0.141896, -0.168407, -0.103711, -0.077702, -0.213256, 0.200213, -0.137088, -0.355277, -0.051822, 0.590039, -0.70291, -0.463566, 0.404125, 0.404125, 0.147333, 0.114808, 0.117684, 0.151086, 0.408024]"
C=CCNc1nnc(Sc2c(C)c(C)nc3ncnn23)s1,"[-0.317107, -0.05696, 0.029177, -0.327927, 0.323254, -0.425535, -0.247961, 0.073416, 0.007384, 0.100093, 0.010414, -0.362655, 0.347622, -0.413661, -0.475492, 0.43869, -0.567058, 0.219958, -0.385336, 0.087981, 0.023896, 0.143665, 0.143665, 0.103831, 0.081064, 0.081064, 0.353627, 0.136146, 0.136146, 0.136146, 0.147842, 0.147842, 0.147842, 0.158927]"
CCOC(=O)c1ccc(Oc2nccnc2Cl)cc1,"[-0.367257, 0.128493, -0.278009, 0.598753, -0.62948, -0.089739, -0.060163, -0.196099, 0.273566, -0.249867, 0.334506, -0.371563, 0.073555, 0.042107, -0.33892, 0.1591, -0.082628, -0.196099, -0.060163, 0.119452, 0.119452, 0.119452, 0.070212, 0.070212, 0.126848, 0.158819, 0.120669, 0.119121, 0.158819, 0.126848]"
CC([NH2+]Cc1sc2ccccc2c1Cl)C(N)=O,"[-0.3867, 0.070787, -0.205372, -0.041638, -0.059864, 0.021332, 0.021967, -0.133414, -0.08736, -0.099306, -0.119447, -0.000551, 0.037396, -0.066039, 0.600912, -0.699432, -0.684594, 0.138339, 0.138339, 0.138339, 0.146289, 0.344641, 0.344641, 0.146587, 0.146587, 0.130814, 0.117003, 0.115626, 0.110995, 0.406561, 0.406561]"
COc1cc(C)ccc1OC(=O)C(OC)c1ccccc1,"[-0.127988, -0.213499, 0.171523, -0.289602, 0.180375, -0.371855, -0.183315, -0.169953, 0.123087, -0.273167, 0.598342, -0.567437, 0.012725, -0.293893, -0.12357, 0.036075, -0.136424, -0.091018, -0.103145, -0.091018, -0.136424, 0.108258, 0.108258, 0.108258, 0.138898, 0.12042, 0.12042, 0.12042, 0.116304, 0.137002, 0.112018, 0.098184, 0.098184, 0.098184, 0.11675, 0.110902, 0.110066, 0.110902, 0.11675]"
Cc1nc2c(c(C)c1CC(=O)OCC1CC=CCC1C)c(=O)[nH]n2C,"[-0.409509, 0.311747, -0.496558, 0.29393, -0.251709, 0.198188, -0.378843, -0.068958, -0.325238, 0.655255, -0.607183, -0.292693, 0.035681, -0.031264, -0.144157, -0.133568, -0.131685, -0.144133, 0.052919, -0.364409, 0.546446, -0.672593, -0.356799, -0.012947, -0.242118, 0.138616, 0.138616, 0.138616, 0.136426, 0.136426, 0.136426, 0.156328, 0.156328, 0.074217, 0.074217, 0.066813, 0.084833, 0.084833, 0.093398, 0.093184, 0.081035, 0.081035, 0.048621, 0.106263, 0.106263, 0.106263, 0.374982, 0.118821, 0.118821, 0.118821]"
COc1ccc2c3c1OC1CC(O)CCC31CC[NH+](C)C2,"[-0.127306, -0.228739, 0.16433, -0.225175, -0.144114, 0.028345, -0.107691, 0.108939, -0.308975, 0.178618, -0.267926, 0.275239, -0.674609, -0.192588, -0.170201, 0.070265, -0.209128, -0.03249, 0.026665, -0.247617, -0.068216, 0.108383, 0.108383, 0.108383, 0.13024, 0.119841, 0.058565, 0.109286, 0.109286, 0.030878, 0.441244, 0.091606, 0.091606, 0.088345, 0.088345, 0.110021, 0.110021, 0.111943, 0.111943, 0.346, 0.144195, 0.144195, 0.144195, 0.122734, 0.122734]"
OCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1cccs1,"[-0.644596, 0.11514, -0.024041, -0.32907, 0.35376, -0.450057, 0.370122, -0.014772, -0.085811, -0.159484, 0.164803, -0.144344, -0.159484, -0.085811, -0.38411, -0.221696, 0.077383, -0.047586, -0.145733, -0.115551, -0.181021, 0.067936, 0.439733, 0.058938, 0.058938, 0.090689, 0.090689, 0.336049, 0.118776, 0.142403, 0.142403, 0.118776, 0.142937, 0.134742, 0.168949]"
O=c1c2ccccc2nc2sc3nc4ccccc4c(=O)n3n12,"[-0.537367, 0.499564, -0.139848, -0.071897, -0.098298, -0.051622, -0.164584, 0.244654, -0.450074, 0.275819, 0.089645, 0.275819, -0.450074, 0.244654, -0.164584, -0.051622, -0.098298, -0.071897, -0.139848, 0.499564, -0.537367, -0.05973, -0.05973, 0.123265, 0.123963, 0.124767, 0.136566, 0.136566, 0.124767, 0.123963, 0.123265]"
C[NH2+]C1CC(c2ccccc2)[NH+](C)C2CCCC12O,"[-0.204788, -0.144129, 0.050592, -0.248738, 0.079624, 0.037366, -0.14068, -0.087167, -0.093708, -0.087167, -0.14068, -0.017477, -0.23582, 0.027164, -0.181023, -0.100272, -0.24007, 0.270152, -0.631141, 0.138033, 0.138033, 0.138033, 0.355538, 0.355538, 0.124207, 0.124485, 0.124485, 0.121765, 0.121831, 0.108438, 0.111022, 0.108438, 0.121831, 0.339849, 0.142781, 0.142781, 0.142781, 0.127075, 0.089628, 0.089628, 0.082097, 0.082097, 0.10782, 0.10782, 0.441931]"
S1(=O)(=O)CC(N(C(=S)SCc2ccccc2)C)CC1,"[1.232823, -0.709744, -0.703825, -0.379107, 0.142753, 0.021553, 0.213551, -0.553917, -0.118458, -0.180754, 0.104618, -0.152456, -0.09449, -0.106363, -0.093756, -0.150407, -0.249974, -0.153637, -0.315355, 0.190198, 0.176439, 0.115774, 0.13603, 0.121358, 0.113571, 0.108839, 0.105708, 0.108669, 0.114908, 0.119557, 0.143335, 0.131858, 0.109753, 0.103935, 0.171875, 0.175134]"
O=C1C=COC(/C=C/c2cc(OC)c(OC)cc2)C1,"[-0.639298, 0.547175, -0.412803, 0.207756, -0.230226, 0.21673, -0.1818, -0.124722, 0.099441, -0.274151, 0.157339, -0.240229, -0.12342, 0.153723, -0.241098, -0.126384, -0.221299, -0.149926, -0.333904, 0.163613, 0.133216, 0.071564, 0.123745, 0.120722, 0.130486, 0.103902, 0.113674, 0.104755, 0.104462, 0.104233, 0.114598, 0.128258, 0.113115, 0.145221, 0.141534]"
COC(=O)CCC1=C(CC(=O)OC)c2ccccc2CC1,"[-0.125133, -0.275768, 0.663972, -0.609627, -0.290588, -0.153715, 0.063269, -0.016529, -0.326352, 0.665804, -0.621404, -0.25941, -0.128792, 0.005864, -0.140593, -0.113368, -0.103795, -0.161183, 0.0739, -0.166511, -0.157727, 0.110884, 0.110884, 0.110884, 0.139971, 0.139971, 0.087037, 0.087037, 0.140524, 0.140524, 0.112825, 0.112825, 0.112825, 0.100222, 0.106828, 0.102804, 0.108263, 0.088766, 0.088766, 0.087924, 0.087924]"
P(=O)(Oc1ncc([N+]([O-])=O)c(C)c1)(OCC)NC(C)C,"[1.385694, -0.794758, -0.419056, 0.5039, -0.413539, 0.11895, -0.079588, 0.599862, -0.446538, -0.400627, 0.22115, -0.385895, -0.313684, -0.445098, 0.160378, -0.366205, -0.679618, 0.296417, -0.396404, -0.396404, 0.113097, 0.136972, 0.136972, 0.136972, 0.1665, 0.068626, 0.068626, 0.117472, 0.117472, 0.117472, 0.316954, 0.057577, 0.116059, 0.116059, 0.116059, 0.116059, 0.116059, 0.116059]"
CCCC(=O)c1c(NC(C)(C)C)cc(C)oc1=O,"[-0.325243, -0.059783, -0.250469, 0.502853, -0.555973, -0.398307, 0.369294, -0.347705, 0.394396, -0.421394, -0.421394, -0.421394, -0.397442, 0.419081, -0.437403, -0.289875, 0.601476, -0.657909, 0.09911, 0.09911, 0.09911, 0.061044, 0.061044, 0.114486, 0.114486, 0.284036, 0.126398, 0.126398, 0.126398, 0.126398, 0.126398, 0.126398, 0.126398, 0.126398, 0.126398, 0.162751, 0.154811, 0.154811, 0.154811]"
CCOC(=O)C([NH3+])C(C(F)(F)F)C(F)(F)F,"[-0.360348, 0.124524, -0.274282, 0.562129, -0.535023, 0.068793, -0.432619, -0.43996, 0.78528, -0.235797, -0.235797, -0.235797, 0.78528, -0.235797, -0.235797, -0.235797, 0.122442, 0.122442, 0.122442, 0.079561, 0.079561, 0.16024, 0.400383, 0.400383, 0.400383, 0.243173]"
CNS(=O)(=O)c1ccccc1OS(C)(=O)=O,"[-0.14841, -0.524134, 1.22117, -0.646095, -0.646095, -0.229828, -0.056616, -0.104439, -0.025288, -0.208328, 0.304561, -0.388431, 1.367203, -0.577511, -0.63516, -0.63516, 0.104011, 0.104011, 0.104011, 0.358237, 0.132024, 0.130814, 0.128044, 0.154321, 0.239029, 0.239029, 0.239029]"
S1(=O)(=O)NC=C(C(=O)OCC)[C@@H](c2ccc(C#N)cc2)N1,"[1.359453, -0.635544, -0.635544, -0.470367, 0.133892, -0.287439, 0.592153, -0.620734, -0.306771, 0.134303, -0.364228, 0.165457, 0.075687, -0.120734, -0.099099, 0.028034, 0.3265, -0.526081, -0.099099, -0.120734, -0.568932, 0.426265, 0.153575, 0.062762, 0.062762, 0.117261, 0.117261, 0.117261, 0.06189, 0.124874, 0.136735, 0.136735, 0.124874, 0.397571]"
Cc1cc(N(CCC#N)C(=O)COC(=O)C2CC(=O)C2)ccc1Cl,"[-0.371248, 0.122519, -0.230243, 0.168794, -0.178348, -0.034075, -0.220699, 0.406285, -0.565582, 0.526909, -0.632518, -0.090108, -0.275533, 0.627225, -0.591699, -0.094254, -0.308114, 0.573227, -0.55079, -0.31005, -0.163481, -0.146806, 0.082474, -0.131305, 0.129392, 0.122439, 0.122911, 0.150065, 0.122846, 0.109946, 0.17492, 0.155496, 0.131302, 0.148263, 0.120273, 0.153434, 0.159471, 0.147131, 0.158246, 0.141321, 0.139963]"
CC1(c2ccccc2Br)CC(O)CC[NH2+]1,"[-0.431071, 0.285723, -0.035496, -0.11144, -0.09255, -0.072889, -0.137368, 0.061946, -0.08797, -0.286722, 0.281287, -0.649975, -0.241136, 0.023189, -0.267703, 0.145801, 0.145801, 0.145801, 0.128416, 0.118847, 0.124517, 0.132739, 0.110032, 0.110032, 0.037304, 0.442232, 0.112361, 0.112361, 0.101559, 0.101559, 0.346405, 0.346405]"
CNc1nn2c(=O)c(Cc3ccccc3N)nnc2s1,"[-0.179417, -0.264255, 0.316736, -0.41775, 0.054161, 0.434414, -0.579226, 0.102898, -0.205335, -0.014372, -0.134103, -0.161146, -0.097431, -0.232092, 0.249323, -0.702517, -0.208926, -0.344794, 0.233469, 0.062193, 0.119069, 0.119069, 0.119069, 0.375272, 0.117844, 0.117844, 0.097021, 0.105726, 0.10733, 0.123214, 0.343357, 0.343357]"
Cc1csc(CS(=O)(=O)c2nnc(N(C)C)n2C(C)C)n1,"[-0.391798, 0.29069, -0.284322, 0.082878, 0.222917, -0.378304, 1.118468, -0.61068, -0.61068, 0.04963, -0.268069, -0.36385, 0.368321, -0.162323, -0.219844, -0.219844, -0.08116, 0.220712, -0.393147, -0.393147, -0.451422, 0.132695, 0.132695, 0.132695, 0.190321, 0.207323, 0.207323, 0.109073, 0.109073, 0.109073, 0.109073, 0.109073, 0.109073, 0.073624, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977]"
S(=O)(=O)(CCS[C@H](c1onc(Cc2ccccc2)n1)C)C,"[1.262268, -0.710679, -0.710679, -0.318739, -0.118691, -0.15501, -0.030741, 0.404145, -0.074261, -0.335767, 0.389016, -0.24703, 0.112077, -0.15637, -0.0914, -0.109256, -0.0914, -0.15637, -0.537061, -0.351272, -0.561062, 0.179765, 0.179765, 0.116801, 0.116801, 0.142265, 0.135638, 0.135638, 0.111266, 0.107458, 0.107577, 0.107458, 0.111266, 0.129283, 0.129283, 0.129283, 0.216246, 0.216246, 0.216246]"
CCOC(=O)NC(/C([O-])=N/C1C=C(C(F)(F)F)C=NC1=O)C(C)C,"[-0.373208, 0.132308, -0.357553, 0.744153, -0.696483, -0.46501, 0.024723, 0.524426, -0.712464, -0.719456, 0.04844, 0.019103, -0.227773, 0.770771, -0.247275, -0.253943, -0.258172, 0.244769, -0.515546, 0.587709, -0.581913, 0.090391, -0.358246, -0.36174, 0.122369, 0.116874, 0.114869, 0.074303, 0.060878, 0.330486, 0.069529, 0.097128, 0.149571, 0.129051, 0.050581, 0.109475, 0.103762, 0.098968, 0.101932, 0.107862, 0.10435]"
S=c1n2c3c([nH]1)cccc3CC([NH+](CCC)CCC)C2,"[-0.757282, 0.379343, -0.039571, 0.018532, 0.15708, -0.318779, -0.18998, -0.097069, -0.170178, 0.067662, -0.22752, 0.096027, -0.046894, -0.04945, -0.103117, -0.31613, -0.051164, -0.108681, -0.322327, -0.08103, 0.396009, 0.141564, 0.111034, 0.123475, 0.123443, 0.127945, 0.1298, 0.315323, 0.125949, 0.116188, 0.089677, 0.079875, 0.104713, 0.107133, 0.104031, 0.120171, 0.109977, 0.086447, 0.085134, 0.107824, 0.106332, 0.109901, 0.108978, 0.129605]"
Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)[O-])cc1,"[-0.384894, 0.195136, -0.152439, -0.068517, -0.145403, 1.20371, -0.633336, -0.633336, -0.537389, 0.251757, -0.351471, 0.040673, 0.121212, -0.355568, -0.237045, 0.702153, -0.772553, -0.798419, -0.068517, -0.152439, 0.127746, 0.127746, 0.127746, 0.129903, 0.125954, 0.328237, 0.163934, 0.129853, 0.129853, 0.129853, 0.125954, 0.129903]"
COCCCn1cnnc1S(=O)(=O)Cc1c(C)cc(C)cc1C,"[-0.133457, -0.314147, 0.075779, -0.19209, -0.035035, 0.037379, 0.112987, -0.331151, -0.289897, 0.051252, 1.100369, -0.60975, -0.60975, -0.336048, -0.03016, 0.131868, -0.379611, -0.246079, 0.184008, -0.375256, -0.246079, 0.131868, -0.379611, 0.093365, 0.093365, 0.093365, 0.061496, 0.061496, 0.100798, 0.100798, 0.107026, 0.107026, 0.179249, 0.175651, 0.175651, 0.123477, 0.123477, 0.123477, 0.116052, 0.120117, 0.120117, 0.120117, 0.116052, 0.123477, 0.123477, 0.123477]"
Cc1ccc(C)c2c1N(CCC(C)C)C(=O)C21OCCO1,"[-0.363377, 0.071723, -0.131916, -0.187198, 0.166318, -0.366667, -0.196919, 0.092821, -0.137, -0.021978, -0.192767, 0.131542, -0.366166, -0.366166, 0.416038, -0.573857, 0.330037, -0.337322, 0.041182, 0.041182, -0.337322, 0.119937, 0.119937, 0.119937, 0.114009, 0.111794, 0.121948, 0.121948, 0.121948, 0.084142, 0.084142, 0.082511, 0.082511, 0.045203, 0.103966, 0.103966, 0.103966, 0.103966, 0.103966, 0.103966, 0.083513, 0.083513, 0.083513, 0.083513]"
Cc1c(C2CCCN(C(=O)c3ccnn3C)C2)n2c(nc1=O)CCC2,"[-0.344349, -0.092674, 0.162381, -0.056776, -0.161005, -0.145783, -0.035475, -0.134851, 0.488258, -0.647446, -0.02156, -0.251112, 0.007485, -0.423911, 0.219478, -0.258149, -0.05019, -0.075685, 0.420864, -0.631328, 0.558557, -0.709902, -0.229093, -0.121045, -0.03539, 0.124245, 0.129319, 0.123307, 0.091217, 0.094125, 0.089607, 0.087807, 0.09776, 0.089744, 0.08757, 0.165842, 0.135323, 0.132297, 0.127436, 0.145072, 0.100508, 0.092794, 0.129457, 0.129909, 0.093343, 0.094923, 0.099929, 0.107165]"
CC12COC(C(CO)NC(=O)OCc3ccccc3)(OC1)OC2,"[-0.375147, 0.076025, 0.03034, -0.383046, 0.547593, -0.001906, 0.089244, -0.62322, -0.469199, 0.748475, -0.695617, -0.331882, 0.033247, 0.061502, -0.144227, -0.091952, -0.100501, -0.091952, -0.144227, -0.383046, 0.03034, -0.383046, 0.03034, 0.123715, 0.123715, 0.123715, 0.08281, 0.08281, 0.100606, 0.071711, 0.071711, 0.38363, 0.35933, 0.085561, 0.085561, 0.113277, 0.106138, 0.106907, 0.106138, 0.113277, 0.08281, 0.08281, 0.08281, 0.08281]"
O=C(O[C@@H]1CC(=O)[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C1)C,"[-0.634515, 0.729661, -0.322982, 0.229445, -0.332832, 0.510048, -0.518735, -0.004093, -0.288468, 0.019011, 0.071864, -0.150138, -0.095322, -0.117561, -0.093041, -0.159878, 0.118638, -0.335381, 0.40665, -0.252273, -0.260673, -0.51448, 0.071399, 0.13325, 0.161288, 0.121697, 0.070134, 0.075286, 0.098411, 0.106713, 0.106046, 0.103017, 0.11572, 0.098404, 0.116264, 0.109742, 0.176642, 0.173512, 0.157529]"
Cn1ccnc1-c1c(-c2ccccc2)ncn1CC1C[NH2+]CCO1,"[-0.226406, 0.050562, -0.12868, -0.033947, -0.528452, 0.212571, -0.055987, 0.115102, 0.044957, -0.128258, -0.095153, -0.103095, -0.095153, -0.128258, -0.541953, 0.112568, 0.02678, -0.12887, 0.154594, -0.082531, -0.176241, -0.043562, 0.035421, -0.317124, 0.124756, 0.124756, 0.124756, 0.157772, 0.126331, 0.104249, 0.109742, 0.107328, 0.109742, 0.104249, 0.149467, 0.124133, 0.124133, 0.063434, 0.133916, 0.133916, 0.374174, 0.374174, 0.111777, 0.111777, 0.083265, 0.083265]"
O=C1CC2=C3C(=C(O)C=CC3OC1c1ccc(Cl)cc1)CC=C2,"[-0.542506, 0.487925, -0.288499, 0.071566, -0.056723, -0.087048, 0.253316, -0.54966, -0.21595, -0.142342, 0.172197, -0.304422, 0.017356, 0.045704, -0.114968, -0.155826, 0.156299, -0.151372, -0.155826, -0.114968, -0.120272, -0.084693, -0.190545, 0.125035, 0.125035, 0.470243, 0.14808, 0.12252, 0.069192, 0.101439, 0.125286, 0.137506, 0.137506, 0.125286, 0.086617, 0.086617, 0.098804, 0.11209]"
CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH][nH]c1=O,"[-0.360641, 0.123229, -0.291303, 0.657309, -0.6488, -0.391585, 0.221802, 0.014134, -0.094048, -0.156696, 0.161402, -0.143544, -0.156696, -0.094048, -0.178465, -0.299143, 0.536769, -0.709728, 0.11749, 0.11749, 0.11749, 0.071334, 0.071334, 0.132188, 0.142862, 0.142862, 0.132188, 0.373576, 0.391237]"
O=S(=O)(CCn1nnc(-c2cccs2)n1)c1ccccc1,"[-0.658107, 1.142326, -0.660438, -0.343715, -0.050571, 0.282649, -0.146289, -0.313272, 0.287883, -0.076455, -0.114864, -0.115921, -0.168571, 0.094263, -0.364419, -0.127458, -0.07637, -0.086553, -0.058381, -0.084279, -0.079485, 0.175501, 0.17992, 0.134183, 0.139045, 0.137214, 0.140989, 0.171759, 0.131207, 0.126956, 0.123073, 0.126789, 0.13139]"
Nn1c(Nc2ccccc2)nc2ccccc2c1=O,"[-0.533234, -0.038117, 0.47032, -0.394253, 0.25235, -0.208164, -0.082658, -0.136825, -0.085369, -0.211239, -0.538256, 0.250125, -0.185599, -0.056405, -0.122329, -0.077612, -0.162637, 0.48964, -0.646815, 0.328539, 0.328539, 0.326551, 0.12141, 0.108825, 0.105152, 0.108825, 0.12141, 0.128725, 0.114183, 0.113795, 0.111124]"
Cn1ccc(N)c1-c1ccc(Br)cc1,"[-0.222499, 0.049545, -0.119073, -0.385789, 0.164826, -0.726181, -0.082046, 0.067741, -0.112171, -0.142795, 0.113713, -0.152852, -0.142795, -0.112171, 0.116779, 0.116779, 0.116779, 0.127269, 0.149667, 0.338901, 0.338901, 0.117864, 0.130872, 0.130872, 0.117864]"
CCOc1ccc(C(C)(O)COC)cc1OCC,"[-0.369671, 0.121012, -0.283159, 0.145375, -0.204667, -0.145305, -0.00095, 0.348647, -0.429155, -0.650523, -0.020958, -0.282584, -0.134761, -0.255866, 0.144441, -0.259004, 0.119507, -0.369671, 0.115268, 0.115268, 0.115268, 0.062087, 0.062087, 0.129391, 0.10489, 0.124162, 0.124162, 0.124162, 0.434919, 0.069894, 0.069894, 0.093091, 0.093091, 0.093091, 0.126586, 0.062087, 0.062087, 0.115268, 0.115268, 0.115268]"
CC1=C(C(=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1,"[-0.398564, 0.312371, -0.293286, 0.695958, -0.835585, -0.80331, 0.151697, 0.060763, -0.125946, -0.070571, -0.096402, -0.086898, -0.187761, 0.765271, -0.253291, -0.253291, -0.253291, -0.474838, 0.718226, -0.767799, -0.456121, 0.136583, 0.136583, 0.136583, 0.061195, 0.108868, 0.116074, 0.116405, 0.120972, 0.346737, 0.372666]"
OCCOCCn1c(=Nc2ccccc2)oc2ccccc12,"[-0.640056, 0.097093, 0.030874, -0.323434, 0.034854, -0.044123, -0.173428, 0.51214, -0.590467, 0.260661, -0.198766, -0.085282, -0.132125, -0.085282, -0.198766, -0.247481, 0.17743, -0.192236, -0.102202, -0.106979, -0.169608, 0.070145, 0.443463, 0.056782, 0.056782, 0.06507, 0.06507, 0.067866, 0.067866, 0.100419, 0.100419, 0.124968, 0.107078, 0.105885, 0.107078, 0.124968, 0.148655, 0.113252, 0.111842, 0.139571]"
Cc1ccc(C(c2ccccn2)[NH+](C)Cc2cc(=O)c(O)co2)cc1,"[-0.379301, 0.168091, -0.152071, -0.131494, 0.025598, -0.013307, 0.201382, -0.195953, -0.010812, -0.147725, 0.114448, -0.417333, 0.022533, -0.245588, -0.150993, 0.278119, -0.348741, 0.411681, -0.62377, 0.128188, -0.510659, -0.028587, -0.114517, -0.131494, -0.152071, 0.121906, 0.121906, 0.121906, 0.115978, 0.12109, 0.139506, 0.152434, 0.127212, 0.131781, 0.095484, 0.296197, 0.154313, 0.154313, 0.154313, 0.164441, 0.164441, 0.186029, 0.473105, 0.17095, 0.12109, 0.115978]"
Cc1c(S(=O)(=O)N2CCOCC2)ccc(Cl)c1F,"[-0.372239, 0.08162, -0.15015, 1.134541, -0.627433, -0.627433, -0.28898, -0.065129, 0.048456, -0.340194, 0.048456, -0.065129, -0.087239, -0.127742, 0.052016, -0.085117, 0.18052, -0.127128, 0.137058, 0.137058, 0.137058, 0.098146, 0.098146, 0.080237, 0.080237, 0.080237, 0.080237, 0.098146, 0.098146, 0.130315, 0.163282]"
O=C(c1ccc(F)cc1)C(O)CC[NH+]1CCN(c2ccccc2)CC1,"[-0.546285, 0.426112, -0.061606, -0.065152, -0.235487, 0.318593, -0.16332, -0.235487, -0.065152, 0.159091, -0.591944, -0.227033, -0.033273, -0.007879, -0.066048, -0.057467, -0.218827, 0.177626, -0.20753, -0.080885, -0.136139, -0.080885, -0.20753, -0.057467, -0.066048, 0.125446, 0.157119, 0.157119, 0.125446, 0.095377, 0.429657, 0.115048, 0.115048, 0.111321, 0.111321, 0.335027, 0.127805, 0.127805, 0.095343, 0.095343, 0.121593, 0.106008, 0.104297, 0.106008, 0.121593, 0.095343, 0.095343, 0.127805, 0.127805]"
CC1Oc2ccc(C(=O)C[NH+](C)C)cc2N(C(C)C(=O)[O-])C1=O,"[-0.398377, 0.132563, -0.258861, 0.208499, -0.197303, -0.091524, -0.061283, 0.455428, -0.517644, -0.195949, 0.099285, -0.24618, -0.24618, -0.166917, 0.071104, -0.160395, 0.044024, -0.368381, 0.674319, -0.80679, -0.810279, 0.475304, -0.599057, 0.136043, 0.136043, 0.136043, 0.104276, 0.152528, 0.143579, 0.17092, 0.17092, 0.32916, 0.144975, 0.144975, 0.144975, 0.144975, 0.144975, 0.144975, 0.141337, 0.117985, 0.118637, 0.118637, 0.118637]"
c1ccc(C2(n3cnc4cc5c(cc34)OCCO5)CC2)cc1,"[-0.098378, -0.095667, -0.13156, 0.017916, 0.191552, -0.08279, 0.150486, -0.579047, 0.154421, -0.27058, 0.143613, 0.150696, -0.283272, 0.096985, -0.266501, 0.017197, 0.018446, -0.272455, -0.26854, -0.267002, -0.135508, -0.091681, 0.10826, 0.109653, 0.116471, 0.122361, 0.155318, 0.152359, 0.104864, 0.085683, 0.082541, 0.106071, 0.132698, 0.134655, 0.133167, 0.131215, 0.117635, 0.108718]"
CNC(=O)[C@H]1CCC[N@H+]1CC(C)=Cc1ccccc1,"[-0.180459, -0.342286, 0.52872, -0.667423, 0.013141, -0.174792, -0.136812, -0.036681, -0.011915, -0.083249, 0.112498, -0.371909, -0.220194, 0.120217, -0.151663, -0.095744, -0.112928, -0.095744, -0.151663, 0.111697, 0.111697, 0.111697, 0.355101, 0.137898, 0.105898, 0.105898, 0.097327, 0.097327, 0.111688, 0.111688, 0.338338, 0.116393, 0.116393, 0.122166, 0.122166, 0.122166, 0.129361, 0.109426, 0.104669, 0.105792, 0.104669, 0.109426]"
O=S(Cn1cnc2ccccc12)c1ccccc1,"[-0.679094, 0.547643, -0.179959, -0.005318, 0.157278, -0.553467, 0.157651, -0.164725, -0.110176, -0.101466, -0.17814, 0.075722, -0.04829, -0.113331, -0.08504, -0.083809, -0.08504, -0.113331, 0.165546, 0.165546, 0.142208, 0.126458, 0.109838, 0.111987, 0.134396, 0.127665, 0.11825, 0.115083, 0.11825, 0.127665]"
Cc1ccc(-n2nc3c(NCc4cccnc4)nnc(C)c3c2C)cc1,"[-0.379247, 0.16717, -0.141894, -0.156023, 0.116422, 0.120995, -0.3915, 0.075799, 0.332141, -0.35952, -0.012331, 0.038934, -0.08008, -0.137614, 0.10125, -0.429519, 0.0565, -0.40623, -0.38127, 0.287222, -0.405095, -0.162149, 0.192337, -0.399622, -0.156023, -0.141894, 0.122802, 0.122802, 0.122802, 0.120599, 0.134544, 0.332861, 0.077991, 0.077991, 0.12876, 0.129262, 0.092337, 0.102009, 0.133394, 0.133394, 0.133394, 0.143718, 0.143718, 0.143718, 0.134544, 0.120599]"
COc1ccc(C2(c3nn4c(C5CC5)nnc4s3)CC2)cc1,"[-0.129615, -0.248593, 0.26547, -0.225871, -0.110547, 0.014157, 0.05667, 0.154377, -0.244871, 0.061307, 0.272204, -0.085923, -0.205869, -0.205869, -0.375787, -0.388454, 0.190413, 0.057015, -0.230511, -0.230511, -0.110547, -0.225871, 0.1063, 0.1063, 0.1063, 0.132487, 0.11629, 0.118946, 0.122693, 0.122693, 0.122693, 0.122693, 0.130263, 0.130263, 0.130263, 0.130263, 0.11629, 0.132487]"
CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O,"[-0.362794, 0.151406, -0.368629, -0.33494, 0.620746, -0.540209, -0.298591, 0.123618, 0.416811, -0.390228, 0.605584, -0.56046, -0.073714, -0.102091, -0.090317, -0.077544, -0.088834, -0.108578, -0.566731, 0.704948, -0.615992, 0.106281, 0.106281, 0.106281, 0.04603, 0.106281, 0.106281, 0.106281, 0.14238, 0.14238, 0.378127, 0.128948, 0.118016, 0.116005, 0.118016, 0.128948]"
Cc1csc(=O)n1CCC(=O)N1C(C)COCC1C,"[-0.396107, 0.231585, -0.321729, -0.011323, 0.448688, -0.614181, -0.14541, 0.012518, -0.302261, 0.558611, -0.65721, -0.229221, 0.133719, -0.396293, 0.021531, -0.333474, 0.007027, 0.146908, -0.392436, 0.142384, 0.142384, 0.142384, 0.189944, 0.094728, 0.094728, 0.135594, 0.135594, 0.068068, 0.119596, 0.119596, 0.119596, 0.076902, 0.076902, 0.076902, 0.076902, 0.068068, 0.119596, 0.119596, 0.119596]"
CC(=O)c1sc(NC2=NCCCCC2)nc1C,"[-0.462951, 0.565238, -0.661238, -0.333607, -0.053491, 0.362613, -0.364329, 0.377154, -0.262042, 0.007748, -0.148531, -0.128697, -0.111245, -0.226929, -0.572836, 0.332687, -0.399011, 0.1451, 0.1451, 0.1451, 0.393063, 0.073567, 0.073567, 0.082555, 0.082555, 0.071339, 0.071339, 0.079227, 0.079227, 0.122878, 0.122878, 0.130658, 0.130658, 0.130658]"
Cc1ccnc(-n2cnc3c(c(C)c(C)n3Cc3ccco3)c2=N)c1,"[-0.384361, 0.233105, -0.215373, 0.121677, -0.469217, 0.339156, -0.169133, 0.213347, -0.493553, 0.260589, -0.248341, 0.0111, -0.339923, 0.116331, -0.383472, -0.067848, -0.089097, 0.187585, -0.24554, -0.205047, 0.020624, -0.184532, 0.45505, -0.840984, -0.268572, 0.131329, 0.131329, 0.131329, 0.133835, 0.099838, 0.122637, 0.117274, 0.117274, 0.117274, 0.130862, 0.130862, 0.130862, 0.121545, 0.121545, 0.15772, 0.148201, 0.128908, 0.323783, 0.150024]"
CCc1nnc2sc(-c3cc(N)c(OC)c(Cl)c3)nn12,"[-0.308451, -0.153192, 0.284877, -0.366933, -0.388975, 0.1934, 0.070319, 0.14733, 0.057079, -0.245375, 0.230052, -0.670438, 0.082082, -0.252117, -0.130273, 0.070228, -0.097594, -0.212735, -0.237246, 0.060459, 0.115779, 0.105764, 0.105798, 0.114515, 0.115112, 0.15134, 0.352125, 0.36871, 0.099206, 0.116202, 0.091494, 0.131457]"
N#Cc1cncc(OC2CC2)c1I,"[-0.47181, 0.312198, -0.008076, 0.066552, -0.341174, 0.010033, 0.206758, -0.245515, 0.160006, -0.268654, -0.255797, -0.044045, 0.010831, 0.129923, 0.126599, 0.08874, 0.13245, 0.133176, 0.135074, 0.122731]"
Cc1ncoc1C(=O)c1cc(S(C)(=O)=O)co1,"[-0.392911, 0.279578, -0.496862, 0.269729, -0.153734, -0.01066, 0.361341, -0.536911, 0.095959, -0.147334, -0.21064, 1.237133, -0.560546, -0.685509, -0.685509, 0.109864, -0.102432, 0.145425, 0.145425, 0.145425, 0.172531, 0.188666, 0.215644, 0.215644, 0.215644, 0.185039]"
CC(C)n1c(S(=O)(=O)[O-])nc2cc(Cl)ccc12,"[-0.394647, 0.22057, -0.394647, -0.06191, 0.110227, 1.259867, -0.733927, -0.733927, -0.730444, -0.516731, 0.182823, -0.224538, 0.147088, -0.150456, -0.158093, -0.151288, 0.090261, 0.124449, 0.124449, 0.124449, 0.057015, 0.124449, 0.124449, 0.124449, 0.156739, 0.1385, 0.140825]"
CS(=O)(=O)c1ccsc1NC(=O)c1ncoc1-c1ccco1,"[-0.555842, 1.225172, -0.68588, -0.656884, -0.263064, -0.10865, -0.180385, 0.099219, 0.187886, -0.382584, 0.583422, -0.615862, -0.051437, -0.440168, 0.237336, -0.148142, 0.132346, 0.119944, -0.184219, -0.193413, 0.060126, -0.149352, 0.212095, 0.212095, 0.212095, 0.150182, 0.185487, 0.360716, 0.171821, 0.168239, 0.157563, 0.140136]"
CC(C)(C#N)[NH2+]Cc1ccc(S(N)(=O)=O)cc1,"[-0.446211, 0.336413, -0.446211, 0.266858, -0.429963, -0.266816, -0.061052, 0.090486, -0.128717, -0.073292, -0.126709, 1.279987, -0.831168, -0.667906, -0.667906, -0.073292, -0.128717, 0.163682, 0.163682, 0.163682, 0.163682, 0.163682, 0.163682, 0.362584, 0.362584, 0.143287, 0.143287, 0.149594, 0.131813, 0.408786, 0.408786, 0.131813, 0.149594]"
S(SC[C@H](NC(=O)C([O-])=O)C([O-])=O)c1c([N+]([O-])=O)cccc1,"[-0.067518, -0.056227, -0.198905, 0.046084, -0.363556, 0.448508, -0.642835, 0.608734, -0.761738, -0.771923, 0.684669, -0.781335, -0.818882, 0.018735, 0.02476, 0.59709, -0.396998, -0.39951, -0.121484, -0.068311, -0.061494, -0.111065, 0.123344, 0.118042, 0.089804, 0.30539, 0.151756, 0.131391, 0.128813, 0.14466]"
N#Cc1c(I)nc2c(c1C#N)CCCC2,"[-0.433506, 0.299028, -0.039908, 0.183656, -0.029973, -0.373204, 0.28085, 0.035961, 0.031365, 0.304426, -0.418426, -0.171184, -0.121241, -0.120438, -0.205818, 0.107204, 0.107204, 0.083387, 0.083387, 0.082722, 0.082722, 0.115894, 0.115894]"
N(N1CCCCC1)=C1CC[NH+](Cc2ccccc2)CC1,"[-0.412897, -0.067428, -0.038488, -0.143077, -0.117299, -0.139017, -0.051844, 0.237012, -0.229822, -0.02473, -0.008262, -0.104583, 0.061641, -0.150995, -0.092126, -0.095185, -0.092978, -0.146923, -0.027038, -0.234364, 0.062301, 0.077101, 0.077649, 0.087572, 0.06894, 0.066338, 0.070673, 0.082677, 0.072165, 0.068427, 0.128761, 0.127152, 0.123392, 0.127658, 0.326172, 0.134096, 0.133475, 0.131899, 0.109645, 0.107298, 0.109787, 0.12171, 0.1071, 0.119618, 0.119412, 0.117387]"
CC(C)(C)OC(=O)N1CC(C)(C)N2C(=O)C3(CCCO3)C12,"[-0.434055, 0.456315, -0.434055, -0.434055, -0.353706, 0.698135, -0.64885, -0.251416, -0.098794, 0.322929, -0.414746, -0.414746, -0.300398, 0.470392, -0.535402, 0.136466, -0.182154, -0.138592, 0.078452, -0.335912, 0.111624, 0.126776, 0.126776, 0.126776, 0.126776, 0.126776, 0.126776, 0.126776, 0.126776, 0.126776, 0.100856, 0.100856, 0.127113, 0.127113, 0.127113, 0.127113, 0.127113, 0.127113, 0.10381, 0.10381, 0.089361, 0.089361, 0.06259, 0.06259, 0.085673]"
CCc1c(C)nn(C(c2cccs2)C([NH3+])CC)c1C,"[-0.326028, -0.07692, -0.131757, 0.210382, -0.376099, -0.509535, 0.078585, 0.011664, -0.038874, -0.149804, -0.114683, -0.18928, 0.069257, 0.147002, -0.458556, -0.150998, -0.319269, 0.143228, -0.389983, 0.10175, 0.10175, 0.10175, 0.077309, 0.077309, 0.127825, 0.127825, 0.127825, 0.118912, 0.138041, 0.135198, 0.166515, 0.089461, 0.392625, 0.392625, 0.392625, 0.091357, 0.091357, 0.109312, 0.109312, 0.109312, 0.130557, 0.130557, 0.130557]"
COc1cc(OC)c2c(c1)C(CC(=O)[O-])CC2[NH3+],"[-0.123019, -0.245911, 0.303213, -0.388329, 0.262411, -0.211285, -0.131831, -0.200387, 0.084983, -0.31797, 0.031162, -0.310177, 0.74815, -0.870236, -0.814922, -0.224635, 0.187763, -0.473683, 0.108575, 0.108575, 0.108575, 0.140237, 0.109987, 0.109987, 0.109987, 0.1348, 0.06793, 0.11497, 0.11497, 0.105979, 0.105979, 0.079344, 0.391603, 0.391603, 0.391603]"
s1nc(N2CCOCC2)c(C(C(=O)OC)(C)C)n1,"[0.337855, -0.449643, 0.284158, -0.197181, -0.066078, 0.05191, -0.359298, 0.05191, -0.066078, 0.150287, 0.068134, 0.587232, -0.60947, -0.224353, -0.133048, -0.373353, -0.373353, -0.411139, 0.087943, 0.087943, 0.071676, 0.071676, 0.071676, 0.071676, 0.087943, 0.087943, 0.116486, 0.116486, 0.116486, 0.12393, 0.12393, 0.12393, 0.12393, 0.12393, 0.12393]"
Cc1cc2oc(C(C)C)nc2c(C)c1N1CC[NH2+]CC1,"[-0.3638, 0.103719, -0.266719, 0.176079, -0.220204, 0.407552, 0.025596, -0.352967, -0.350311, -0.544049, 0.070002, 0.047986, -0.351491, 0.022679, -0.193925, -0.07228, -0.027764, -0.200496, -0.031016, -0.06836, 0.120469, 0.120469, 0.120469, 0.147637, 0.088425, 0.114925, 0.114925, 0.114925, 0.114925, 0.114925, 0.114925, 0.118177, 0.118177, 0.118177, 0.088423, 0.088423, 0.108438, 0.108438, 0.380389, 0.380389, 0.108438, 0.108438, 0.088423, 0.088423]"
c1ccc(-n2c(Sc3ccc4nnnn4n3)nc3c2CCCC3)cc1,"[-0.094377, -0.071012, -0.166218, 0.160046, -0.091679, 0.207028, -0.029037, 0.188077, -0.119008, -0.080003, 0.244599, -0.358677, -0.072601, -0.189666, 0.232821, -0.268273, -0.557899, 0.146249, 0.081906, -0.179541, -0.114377, -0.119676, -0.174077, -0.166218, -0.071012, 0.115382, 0.114013, 0.133471, 0.174945, 0.194026, 0.09544, 0.09544, 0.078329, 0.078329, 0.075889, 0.075889, 0.091995, 0.091995, 0.133471, 0.114013]"
[NH3+]C(Cc1ccccc1Br)c1cnncn1,"[-0.455579, 0.121695, -0.236432, 0.055418, -0.13654, -0.09098, -0.07797, -0.141828, 0.057616, -0.117088, 0.222394, -0.006328, -0.16337, -0.277004, 0.239581, -0.33465, 0.398748, 0.398748, 0.398748, 0.115795, 0.127033, 0.127033, 0.122452, 0.115913, 0.118098, 0.130431, 0.149902, 0.138164]"
Cc1cccc2nnc(N3CCCC(C(=O)Nc4ccccc4)C3)n12,"[-0.409694, 0.27797, -0.227211, -0.039065, -0.2009, 0.309996, -0.43992, -0.384149, 0.346554, -0.225374, -0.015491, -0.140303, -0.131, -0.125886, 0.573333, -0.608054, -0.419216, 0.247884, -0.208116, -0.086915, -0.127267, -0.086915, -0.208116, -0.031719, -0.114123, 0.139275, 0.139275, 0.139275, 0.146079, 0.129735, 0.153252, 0.067418, 0.067418, 0.08134, 0.08134, 0.085612, 0.085612, 0.107376, 0.347593, 0.125479, 0.109286, 0.103233, 0.109286, 0.125479, 0.065166, 0.065166]"
CC1(CCC(=O)N2CC(CO)CC(C[NH+]3CCOCC3)C2)CC1,"[-0.379741, 0.201059, -0.145807, -0.269903, 0.55, -0.641993, -0.19722, -0.065435, -0.040193, 0.100827, -0.619584, -0.208223, -0.023664, -0.066114, 0.004198, -0.079626, 0.044395, -0.325995, 0.044395, -0.079626, -0.054911, -0.276668, -0.276668, 0.10813, 0.10813, 0.10813, 0.074358, 0.074358, 0.120924, 0.120924, 0.086346, 0.086346, 0.076924, 0.057378, 0.057378, 0.417681, 0.093944, 0.093944, 0.080209, 0.119721, 0.119721, 0.343901, 0.12566, 0.12566, 0.082562, 0.082562, 0.082562, 0.082562, 0.12566, 0.12566, 0.088886, 0.088886, 0.111848, 0.111848, 0.111848, 0.111848]"
COc1ccc(-c2nnc3n2N=C(C(F)(F)F)CS3)cc1,"[-0.130605, -0.235465, 0.283902, -0.226425, -0.077901, -0.034847, 0.254506, -0.371016, -0.352793, 0.186818, 0.065669, -0.191221, 0.084245, 0.714446, -0.232513, -0.232513, -0.232513, -0.229355, 0.036393, -0.077901, -0.226425, 0.109054, 0.109054, 0.109054, 0.141047, 0.117254, 0.190876, 0.190876, 0.117254, 0.141047]"
CCCn1c(=O)n(-c2ccccc2)c(=O)c2cnn(-c3ccccc3)c12,"[-0.31662, -0.101814, -0.023008, -0.165288, 0.620398, -0.622597, -0.278479, 0.1831, -0.171635, -0.082703, -0.096752, -0.082703, -0.171635, 0.56155, -0.6117, -0.270872, 0.054022, -0.367105, 0.064811, 0.12778, -0.155264, -0.075254, -0.084983, -0.075254, -0.155264, 0.238426, 0.102286, 0.102286, 0.102286, 0.076151, 0.076151, 0.092544, 0.092544, 0.139532, 0.115651, 0.114651, 0.115651, 0.139532, 0.156385, 0.140566, 0.118707, 0.114651, 0.118707, 0.140566]"
Cc1cc(=O)oc2cc(OCC(C)(C)C(=O)[O-])ccc12,"[-0.385639, 0.250848, -0.390129, 0.641807, -0.678975, -0.26777, 0.282697, -0.342987, 0.307153, -0.217213, 0.017376, 0.069749, -0.36215, -0.365051, 0.686984, -0.826133, -0.8238, -0.250523, -0.061736, -0.122853, 0.142715, 0.136166, 0.142267, 0.168539, 0.169851, 0.072887, 0.071138, 0.110194, 0.111943, 0.111148, 0.110844, 0.113159, 0.112533, 0.139464, 0.125497]"
O=C1C(n2ncsc2=O)CCN1CC(F)(F)F,"[-0.610836, 0.500931, 0.004328, -0.001134, -0.238981, -0.003717, 0.013988, 0.418365, -0.557896, -0.178856, -0.035652, -0.138824, -0.243358, 0.782066, -0.258812, -0.258812, -0.258812, 0.140018, 0.199717, 0.107858, 0.107858, 0.09248, 0.09248, 0.162799, 0.162799]"
COc1cc(C[NH2+]C2(O)CCOC(C)(C)C2)ccc1O,"[-0.118302, -0.235937, 0.150793, -0.267111, 0.054809, -0.043032, -0.301448, 0.49508, -0.613397, -0.31487, 0.087547, -0.385447, 0.402273, -0.433285, -0.433285, -0.352376, -0.1533, -0.234798, 0.213973, -0.52473, 0.097724, 0.097724, 0.097724, 0.145322, 0.119568, 0.119568, 0.359882, 0.359882, 0.464414, 0.135342, 0.135342, 0.070193, 0.070193, 0.122847, 0.122847, 0.122847, 0.122847, 0.122847, 0.122847, 0.133341, 0.133341, 0.11889, 0.144193, 0.467123]"
O=C(O[C@H](CC1CCCCC1)C)NN(C#N)C(C)C,"[-0.675133, 0.734216, -0.348512, 0.264354, -0.229176, 0.041801, -0.16048, -0.122848, -0.126028, -0.122848, -0.16048, -0.407489, -0.383665, -0.057723, 0.406463, -0.571715, 0.211433, -0.393282, -0.393282, 0.048406, 0.087036, 0.087036, 0.047957, 0.070087, 0.070087, 0.063787, 0.063787, 0.064085, 0.064085, 0.063787, 0.063787, 0.070087, 0.070087, 0.126851, 0.126851, 0.126851, 0.37295, 0.065799, 0.123498, 0.123498, 0.123498, 0.123498, 0.123498, 0.123498]"
COc1ccc(C([NH3+])c2ccoc2C)c(Cl)c1,"[-0.131994, -0.23025, 0.287779, -0.238009, -0.08594, -0.062964, 0.166764, -0.470472, -0.137246, -0.247883, 0.016173, -0.182922, 0.251338, -0.411209, 0.125987, -0.098473, -0.284983, 0.108744, 0.108744, 0.108744, 0.13997, 0.127367, 0.116944, 0.390603, 0.390603, 0.390603, 0.137676, 0.131746, 0.141613, 0.141613, 0.141613, 0.157722]"
Oc1ccc(SC(F)(F)C(F)C(F)(F)F)c(O)c1,"[-0.558172, 0.382869, -0.291548, -0.065513, -0.096783, -0.190305, 0.454509, -0.197275, -0.209719, -0.095042, -0.132832, 0.734387, -0.239051, -0.2406, -0.238332, 0.343683, -0.536602, -0.390069, 0.480163, 0.143576, 0.118475, 0.187436, 0.467548, 0.169198]"
Cc1c(CC(=O)N(C)C)c2c(n1CC(C)C)CC(C)(C)CC2=O,"[-0.379935, 0.108825, -0.024663, -0.278269, 0.533157, -0.679199, -0.07714, -0.227586, -0.227586, -0.258889, 0.154984, -0.041551, -0.06875, 0.105895, -0.365599, -0.365599, -0.254045, 0.256395, -0.389425, -0.389425, -0.319755, 0.505964, -0.626085, 0.130346, 0.130346, 0.130346, 0.123823, 0.123823, 0.1121, 0.1121, 0.1121, 0.1121, 0.1121, 0.1121, 0.094953, 0.094953, 0.049869, 0.107531, 0.107531, 0.107531, 0.107531, 0.107531, 0.107531, 0.105344, 0.105344, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.11655, 0.11655]"
CCN1C(=O)C2(CCCCC2)[NH2+]C1c1cnc(-c2ncccn2)s1,"[-0.360055, 0.041984, -0.200423, 0.458473, -0.564115, 0.160015, -0.20598, -0.115085, -0.128216, -0.115085, -0.20598, -0.301292, 0.210917, -0.09803, 0.037417, -0.37284, 0.094943, 0.355544, -0.422085, 0.164519, -0.176985, 0.164519, -0.422085, 0.12608, 0.115843, 0.115843, 0.115843, 0.093748, 0.093748, 0.111205, 0.111205, 0.077573, 0.077573, 0.073123, 0.073123, 0.077573, 0.077573, 0.111205, 0.111205, 0.377513, 0.377513, 0.148514, 0.140098, 0.119422, 0.154982, 0.119422]"
COc1cc(CO)cc2c1OC(C(C)C)C(=O)N2C(C)C(=O)[O-],"[-0.130298, -0.210705, 0.187195, -0.300213, 0.082489, 0.101658, -0.617075, -0.265431, 0.101697, 0.036052, -0.236739, 0.042717, 0.089481, -0.360924, -0.360924, 0.48106, -0.587567, -0.161056, 0.038307, -0.36582, 0.6708, -0.791666, -0.817493, 0.107679, 0.107679, 0.107679, 0.125733, 0.069234, 0.069234, 0.432597, 0.119004, 0.091441, 0.057976, 0.10529, 0.10529, 0.10529, 0.10529, 0.10529, 0.10529, 0.097611, 0.11895, 0.11895, 0.11895]"
CC(C)C(OCC(=O)[O-])c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.357079, 0.068618, -0.357079, 0.119349, -0.303129, -0.088171, 0.723283, -0.828746, -0.834702, 0.019991, -0.124739, -0.202084, 0.181542, -0.045225, -0.162062, 0.090253, -0.365613, -0.365613, 0.555538, -0.662263, -0.4082, 0.103606, 0.103606, 0.103606, 0.04991, 0.103606, 0.103606, 0.103606, 0.048186, 0.078427, 0.078427, 0.11182, 0.132773, 0.118521, 0.120472, 0.120472, 0.120472, 0.120472, 0.120472, 0.120472, 0.383592]"
COC(=O)C(NCc1cccc(C)c1Cl)C(C)C,"[-0.124724, -0.256695, 0.58917, -0.614841, -0.025119, -0.480494, -0.01805, 0.023943, -0.149636, -0.093299, -0.154644, 0.111296, -0.374249, 0.03246, -0.090472, 0.081596, -0.36089, -0.36089, 0.113943, 0.113943, 0.113943, 0.100881, 0.255731, 0.073019, 0.073019, 0.121176, 0.110899, 0.118955, 0.122125, 0.122125, 0.122125, 0.060446, 0.107202, 0.107202, 0.107202, 0.107202, 0.107202, 0.107202]"
CC(n1cc(C(=O)[O-])c2ccccc12)[NH+]1CCCCC1,"[-0.423992, 0.231751, -0.111078, -0.047285, -0.201102, 0.714242, -0.853256, -0.815042, 0.012004, -0.130718, -0.12605, -0.096339, -0.199946, 0.117589, -0.074325, -0.033366, -0.149487, -0.126123, -0.149487, -0.033366, 0.147392, 0.147392, 0.147392, 0.131244, 0.160386, 0.109753, 0.106302, 0.106962, 0.135246, 0.311194, 0.115813, 0.115813, 0.094745, 0.094745, 0.07494, 0.07494, 0.094745, 0.094745, 0.115813, 0.115813]"
Clc1nc(N(C(=O)N(C)C)CC[NH+](C(C)C)C(C)C)cc(C)c1,"[-0.145175, 0.332266, -0.480283, 0.372496, -0.262079, 0.597231, -0.678606, -0.069359, -0.22013, -0.223846, -0.042457, -0.082009, -0.092228, 0.213324, -0.403587, -0.396237, 0.213525, -0.402751, -0.397253, -0.319878, 0.258183, -0.379159, -0.315572, 0.11301, 0.120672, 0.118922, 0.107234, 0.123515, 0.121722, 0.114127, 0.113004, 0.105434, 0.138684, 0.306343, 0.091424, 0.132937, 0.133853, 0.123514, 0.125336, 0.139784, 0.129485, 0.095189, 0.137404, 0.127533, 0.135193, 0.135101, 0.133286, 0.119917, 0.134455, 0.13367, 0.129975, 0.131975, 0.150884]"
CCOC(=O)c1ccc(-n2ccnc2C(N)=O)cc1,"[-0.365682, 0.127314, -0.275817, 0.603225, -0.631503, -0.080544, -0.074074, -0.143935, 0.181556, 0.000845, -0.09352, -0.018768, -0.455888, 0.123305, 0.566767, -0.65703, -0.674459, -0.168113, -0.073926, 0.118883, 0.118883, 0.118883, 0.070461, 0.070461, 0.125019, 0.146933, 0.171588, 0.134758, 0.381213, 0.381213, 0.146933, 0.125019]"
COc1cc(C[NH+]2CC[NH2+]CC2)n2c1CCCC2,"[-0.123856, -0.278215, 0.106393, -0.371641, 0.058233, -0.10456, -0.005562, -0.084597, -0.040141, -0.187104, -0.040141, -0.084597, -0.031444, 0.021305, -0.157697, -0.11823, -0.146514, -0.034222, 0.099068, 0.099068, 0.099068, 0.165356, 0.140809, 0.140809, 0.320343, 0.144159, 0.144159, 0.136305, 0.136305, 0.375982, 0.375982, 0.136305, 0.136305, 0.144159, 0.144159, 0.088177, 0.088177, 0.07867, 0.07867, 0.087551, 0.087551, 0.087726, 0.087726]"
COc1ccc(Cc2ncc3c(n2)CN(C(=O)C(C)[NH+](C)C)C3)cc1,"[-0.129469, -0.255374, 0.259064, -0.228048, -0.131303, 0.080269, -0.272279, 0.448537, -0.454826, 0.117267, -0.034849, 0.266444, -0.494041, -0.099987, -0.130078, 0.469038, -0.613662, 0.026225, -0.386072, 0.072741, -0.24645, -0.24645, -0.065263, -0.131303, -0.228048, 0.105561, 0.105561, 0.105561, 0.127925, 0.117253, 0.121202, 0.121202, 0.121767, 0.121552, 0.121552, 0.132535, 0.142, 0.142, 0.142, 0.345512, 0.142638, 0.142638, 0.142638, 0.142638, 0.142638, 0.142638, 0.116866, 0.116866, 0.117253, 0.127925]"
COC(=O)c1cc(CO)cn1-c1ccccc1Cl,"[-0.120067, -0.24663, 0.565848, -0.628071, -0.063043, -0.224162, -0.003505, 0.112745, -0.648642, -0.081654, -0.00396, 0.104373, -0.152872, -0.084929, -0.07692, -0.147665, 0.080421, -0.096338, 0.111299, 0.111299, 0.111299, 0.153543, 0.060746, 0.060746, 0.448513, 0.14338, 0.142081, 0.114741, 0.120009, 0.137413]"
O=C1CCCc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21,"[-0.600789, 0.510229, -0.265579, -0.101441, -0.187564, 0.204557, -0.183089, 0.165929, -0.451705, 0.373489, -0.280102, -0.081421, 0.161944, -0.18057, -0.077371, -0.11907, -0.077371, -0.18057, 0.491918, -0.583163, -0.250001, 0.125963, 0.125963, 0.087071, 0.087071, 0.113858, 0.113858, 0.103886, 0.373375, 0.124178, 0.111215, 0.109912, 0.111215, 0.124178]"
O=C(C1=C(NC2CC2)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.646185, 0.552736, -0.481774, 0.273149, -0.273553, 0.122525, -0.255166, -0.255166, 0.012602, -0.093962, -0.069983, -0.064716, -0.068401, -0.121286, 1.142275, -0.671107, -0.671107, -0.180742, -0.068794, 0.055323, -0.35541, 0.055323, -0.068794, 0.303673, 0.095573, 0.131749, 0.131749, 0.131749, 0.131749, 0.125594, 0.129808, 0.129961, 0.143591, 0.094532, 0.094532, 0.074722, 0.074722, 0.074722, 0.074722, 0.094532, 0.094532]"
O=C1N2[C@@H](C(=O)N1)Cc1c3c([nH]c1[C@@H]2c1ccc(OC)cc1)cccc3,"[-0.661901, 0.663334, -0.246126, 0.004077, 0.584503, -0.607539, -0.503836, -0.16563, -0.090857, -0.043937, 0.169649, -0.324035, 0.095387, 0.060983, 0.014199, -0.102447, -0.236971, 0.26223, -0.252264, -0.128508, -0.217956, -0.114684, -0.206922, -0.118323, -0.149283, -0.138439, 0.115824, 0.426216, 0.096694, 0.11159, 0.361056, 0.098833, 0.10787, 0.131711, 0.102573, 0.10206, 0.113093, 0.12952, 0.11318, 0.129237, 0.101656, 0.103923, 0.110259]"
O1c2c(c(C)c(O)c(C)c2C)CC[C@@]1(CC[N+](C)(C)C)C,"[-0.295751, 0.120264, -0.078273, -0.02944, -0.354363, 0.163497, -0.552534, -0.018625, -0.338761, -0.011398, -0.34629, -0.125215, -0.223056, 0.350897, -0.255227, -0.069377, 0.265508, -0.281872, -0.279196, -0.27765, -0.431398, 0.129065, 0.123432, 0.119126, 0.431958, 0.110449, 0.114771, 0.113159, 0.114296, 0.115108, 0.113176, 0.082267, 0.090213, 0.09761, 0.105942, 0.097427, 0.111008, 0.118031, 0.115328, 0.155296, 0.150322, 0.155753, 0.151865, 0.152193, 0.148856, 0.153802, 0.156762, 0.151056, 0.125963, 0.133616, 0.13041]"
Cc1ccccc1CCC1CCC[NH+](Cc2c(C)[nH]c(=O)[nH]c2=O)C1,"[-0.368863, 0.103079, -0.171986, -0.114701, -0.114289, -0.160351, 0.045502, -0.164674, -0.151194, 0.004465, -0.163679, -0.150932, -0.037214, -0.010002, -0.052954, -0.281265, 0.366495, -0.434386, -0.425286, 0.731358, -0.698407, -0.478402, 0.575028, -0.642706, -0.090448, 0.117689, 0.117689, 0.117689, 0.107445, 0.102786, 0.102597, 0.109687, 0.082626, 0.082626, 0.078046, 0.078046, 0.074823, 0.084919, 0.084919, 0.097601, 0.097601, 0.107895, 0.107895, 0.308042, 0.13454, 0.13454, 0.165626, 0.165626, 0.165626, 0.405539, 0.408085, 0.122803, 0.122803]"
CC(C)(C)OC(=O)Nc1ccc(C2CCCC([NH3+])C2)o1,"[-0.432083, 0.455529, -0.432083, -0.432083, -0.380043, 0.764056, -0.642657, -0.501239, 0.374332, -0.346353, -0.248187, 0.18398, -0.023606, -0.156055, -0.113033, -0.193832, 0.205622, -0.485153, -0.222305, -0.245214, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.126347, 0.394428, 0.15474, 0.153121, 0.08359, 0.078191, 0.078191, 0.073606, 0.073606, 0.089499, 0.089499, 0.076612, 0.398688, 0.398688, 0.398688, 0.096066, 0.096066]"
CC1CCN(C(=O)C2c3ccccc3CC(=O)N2C(C)C)CC1,"[-0.359738, 0.079761, -0.187706, -0.033005, -0.164355, 0.468596, -0.608798, -0.041303, 0.001584, -0.133137, -0.100594, -0.094717, -0.149445, 0.090144, -0.310657, 0.563529, -0.668563, -0.212688, 0.23587, -0.390231, -0.390231, -0.033005, -0.187706, 0.102808, 0.102808, 0.102808, 0.047068, 0.084763, 0.084763, 0.085955, 0.085955, 0.118605, 0.118927, 0.108225, 0.108585, 0.116036, 0.133044, 0.133044, 0.062318, 0.114875, 0.114875, 0.114875, 0.114875, 0.114875, 0.114875, 0.085955, 0.085955, 0.084763, 0.084763]"
Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)n[nH]c1=O,"[-0.215405, -0.075321, 0.049627, 1.114924, -0.61678, -0.61678, -0.369396, 0.111056, -0.12089, -0.155511, 0.160245, -0.145716, -0.155511, -0.12089, -0.251192, -0.239412, 0.600001, -0.69275, 0.134061, 0.134061, 0.134061, 0.193656, 0.193656, 0.135198, 0.139589, 0.139589, 0.135198, 0.400633]"
N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12,"[-0.610892, 0.365245, -0.228886, 0.391397, -0.632901, -0.216225, 0.226262, -0.344164, 0.124634, 0.062025, -0.626439, 0.124634, -0.631448, 0.139713, -0.622125, 0.314148, -0.440039, 0.262807, -0.577141, 0.466699, -0.648749, -0.200096, 0.389605, 0.389605, 0.098367, 0.071068, 0.071378, 0.071378, 0.429078, 0.071068, 0.346229, 0.077623, 0.447988, 0.089745, 0.374204, 0.374204]"
O=C(NCc1ccccc1)C(NC(=O)C)c1nccnc1,"[-0.648066, 0.532284, -0.381872, -0.008763, 0.071137, -0.147495, -0.097232, -0.106092, -0.095667, -0.151436, -0.035438, -0.431229, 0.668135, -0.722684, -0.491166, 0.181125, -0.328578, 0.06286, 0.048668, -0.332898, 0.023046, 0.35143, 0.086923, 0.081368, 0.114553, 0.108596, 0.108721, 0.108073, 0.116449, 0.141635, 0.336829, 0.156942, 0.175743, 0.161473, 0.113188, 0.1185, 0.11094]"
Fc1c(F)cc2c(n3c(c2)C(=O)NCC3)c1-c1ccc(OC)cc1,"[-0.130403, 0.13402, 0.165107, -0.14387, -0.252794, 0.034752, 0.082161, -0.037277, -0.009543, -0.242172, 0.532725, -0.724144, -0.399613, 0.004638, -0.051888, -0.11557, 0.050343, -0.105572, -0.233484, 0.265435, -0.251169, -0.128567, -0.214331, -0.115639, 0.167818, 0.153045, 0.37607, 0.110563, 0.073154, 0.09928, 0.084225, 0.117741, 0.131936, 0.102786, 0.113819, 0.103044, 0.132641, 0.120737]"
O=C(OC)C(=O)[C@@H]([NH3+])Cc1ccc(OCc2ccccc2)cc1,"[-0.523531, 0.522191, -0.209374, -0.139026, 0.324837, -0.395915, 0.089772, -0.454641, -0.241269, 0.064622, -0.123818, -0.214284, 0.262754, -0.282764, 0.029755, 0.060287, -0.153937, -0.092787, -0.10637, -0.09365, -0.146849, -0.236381, -0.130044, 0.131801, 0.122017, 0.125129, 0.14425, 0.389797, 0.39786, 0.409012, 0.116272, 0.126965, 0.124413, 0.132401, 0.080858, 0.080541, 0.114418, 0.1076, 0.107491, 0.108061, 0.114094, 0.131356, 0.126081]"
O=C([O-])C1CCN(C(=O)Nc2ccc(Cl)s2)CC1,"[-0.829363, 0.71537, -0.849147, -0.1191, -0.149089, -0.031658, -0.210308, 0.626521, -0.683016, -0.422362, 0.192116, -0.243493, -0.17619, 0.025486, -0.089264, 0.002871, -0.011071, -0.158497, 0.089912, 0.085686, 0.085686, 0.08082, 0.08082, 0.350309, 0.155244, 0.148706, 0.08082, 0.08082, 0.085686, 0.085686]"
COc1ccc(C(C)C)cc1C1([NH3+])CCOCC1,"[-0.134109, -0.198563, 0.212778, -0.231085, -0.110525, 0.054356, 0.094845, -0.363268, -0.363268, -0.178997, -0.109984, 0.295314, -0.503754, -0.266361, 0.079937, -0.35768, 0.079937, -0.266361, 0.108911, 0.108911, 0.108911, 0.131263, 0.113996, 0.052758, 0.104516, 0.104516, 0.104516, 0.104516, 0.104516, 0.104516, 0.111868, 0.391014, 0.391014, 0.391014, 0.115171, 0.115171, 0.067337, 0.067337, 0.067337, 0.067337, 0.115171, 0.115171]"
CCOC(=O)c1c(N)ncc2c(N3CCCCC3)nc(SC)nc12,"[-0.365426, 0.12398, -0.294445, 0.652608, -0.642816, -0.358634, 0.473464, -0.637217, -0.507124, 0.149394, -0.203805, 0.35616, -0.072636, -0.037294, -0.151204, -0.128718, -0.151204, -0.037294, -0.503007, 0.380097, -0.070044, -0.338593, -0.56248, 0.311911, 0.118604, 0.118604, 0.118604, 0.072427, 0.072427, 0.370164, 0.370164, 0.094728, 0.086987, 0.086987, 0.086002, 0.086002, 0.075579, 0.075579, 0.086002, 0.086002, 0.086987, 0.086987, 0.145164, 0.145164, 0.145164]"
CNc1nc2cc(Cl)cc(C(F)(F)F)c2o1,"[-0.157194, -0.348706, 0.561596, -0.622652, 0.185767, -0.221987, 0.157697, -0.137293, -0.177742, -0.201304, 0.776288, -0.249337, -0.249337, -0.249337, 0.166674, -0.252188, 0.109202, 0.109202, 0.109202, 0.379157, 0.162773, 0.14952]"
CC(C)(C)c1csc2nc(-c3ccco3)c(N)n12,"[-0.385013, 0.22409, -0.385013, -0.385013, 0.133626, -0.284509, 0.059093, 0.221552, -0.549957, -0.043719, 0.179576, -0.268379, -0.201686, -0.010281, -0.151371, 0.287984, -0.677758, -0.118462, 0.116493, 0.116493, 0.116493, 0.116493, 0.116493, 0.116493, 0.116493, 0.116493, 0.116493, 0.185499, 0.147195, 0.148622, 0.12557, 0.34996, 0.34996]"
P([O-])([O-])(=O)C(Nc1ccccc1)c1c2[nH]c(=O)c(=O)[nH]c2ccc1,"[1.249617, -0.866458, -0.891539, -0.873697, -0.135447, -0.376866, 0.287218, -0.203162, -0.093612, -0.188621, -0.083956, -0.182595, 0.061418, 0.105593, -0.338509, 0.407795, -0.506395, 0.422151, -0.545633, -0.374991, 0.134299, -0.258211, -0.110759, -0.142527, 0.064477, 0.248301, 0.089436, 0.057641, 0.053198, 0.065131, 0.106532, 0.315566, 0.283433, 0.070287, 0.06452, 0.086366]"
O(c1ccc([C@](O)(c2nc(C)nc3c2cccc3)C)cc1)C,"[-0.252486, 0.26523, -0.223539, -0.099649, -0.039373, 0.302214, -0.642992, 0.202021, -0.473798, 0.496868, -0.444017, -0.532285, 0.246706, -0.057659, -0.096596, -0.094947, -0.053187, -0.17376, -0.412936, -0.099649, -0.223539, -0.129465, 0.131165, 0.11716, 0.418131, 0.144639, 0.144639, 0.144639, 0.103435, 0.119419, 0.120019, 0.123338, 0.13413, 0.13413, 0.13413, 0.11716, 0.131165, 0.106513, 0.106513, 0.106513]"
Nc1ccc(Cl)n2c(-c3cccc(F)c3)nnc12,"[-0.636851, 0.232371, -0.226046, -0.188122, 0.163837, -0.091323, -0.059704, 0.238531, 0.034177, -0.152274, -0.049837, -0.225788, 0.30886, -0.167491, -0.266171, -0.366359, -0.379484, 0.193818, 0.379211, 0.379211, 0.149425, 0.164836, 0.124459, 0.121108, 0.152745, 0.166862]"
O=C(OCC)C1(C(=O)OCC)OC(C)=NC1(C(=O)OC)C(=O)OC,"[-0.533987, 0.560406, -0.26222, 0.128792, -0.368943, -6.1e-05, 0.560406, -0.533987, -0.26222, 0.128792, -0.368943, -0.275778, 0.56651, -0.46332, -0.541269, -0.035932, 0.57768, -0.541198, -0.22187, -0.128982, 0.57768, -0.541198, -0.22187, -0.128982, 0.082396, 0.082396, 0.122212, 0.122212, 0.122212, 0.082396, 0.082396, 0.122212, 0.122212, 0.122212, 0.176665, 0.176665, 0.176665, 0.122941, 0.122941, 0.122941, 0.122941, 0.122941, 0.122941]"
CC1(C)OC(=O)C(C(=O)Nc2ccccc2Cl)=C(O)O1,"[-0.465003, 0.581594, -0.489507, -0.384676, 0.658775, -0.640284, -0.511788, 0.631832, -0.613102, -0.404563, 0.19492, -0.179311, -0.089454, -0.101175, -0.153225, 0.046734, -0.106327, 0.601895, -0.469917, -0.323542, 0.153277, 0.154034, 0.153089, 0.148948, 0.160547, 0.158143, 0.28962, 0.124128, 0.114922, 0.117408, 0.137016, 0.504991]"
[NH3+]CC(c1ccccc1Br)n1cnc2ccccc12,"[-0.42504, -0.020803, 0.062526, -0.011268, -0.115158, -0.089414, -0.070418, -0.142318, 0.05636, -0.090734, -0.073971, 0.155301, -0.563595, 0.1592, -0.164432, -0.109902, -0.097402, -0.170885, 0.08372, 0.401766, 0.367408, 0.405935, 0.123589, 0.096788, 0.136378, 0.125872, 0.118639, 0.122691, 0.128756, 0.158226, 0.126031, 0.107085, 0.112762, 0.096307]"
CC(C)(C[NH+]1CC(C)(C)C(C)(O)C1)[NH+]1CCCCC1,"[-0.444096, 0.304446, -0.46089, -0.1527, 0.02272, -0.109886, 0.133633, -0.383714, -0.383714, 0.326926, -0.42954, -0.621079, -0.138051, -0.071268, -0.033161, -0.142796, -0.12915, -0.142916, -0.056105, 0.151178, 0.151178, 0.151178, 0.151178, 0.151178, 0.151178, 0.149123, 0.149123, 0.307768, 0.129949, 0.129949, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.130315, 0.130315, 0.130315, 0.428843, 0.148251, 0.148251, 0.328875, 0.119892, 0.119892, 0.088523, 0.088523, 0.081114, 0.081114, 0.088523, 0.088523, 0.119892, 0.119892]"
CC(=C([C@H](O)C(C)(C)C)n1cncn1)c1ccc(Cl)cc1,"[-0.372036, 0.077553, -0.018056, 0.159495, -0.603551, 0.208673, -0.386297, -0.386297, -0.386297, 0.122016, 0.115263, -0.519259, 0.157482, -0.34358, 0.050192, -0.115957, -0.157694, 0.153641, -0.156354, -0.157694, -0.115957, 0.135201, 0.135201, 0.135201, 0.065258, 0.398033, 0.109132, 0.109132, 0.109132, 0.109132, 0.109132, 0.109132, 0.109132, 0.109132, 0.109132, 0.165864, 0.141576, 0.121862, 0.136235, 0.136235, 0.121862]"
OCc1ccccc1C1=CC(C(F)(F)F)=CC2=NC=NC12,"[-0.606464, 0.089556, 0.029454, -0.139506, -0.094525, -0.101381, -0.136572, -0.000645, 0.096744, -0.198643, -0.056804, 0.755164, -0.247358, -0.247358, -0.247358, -0.173635, 0.308037, -0.484036, 0.265659, -0.46138, 0.017603, 0.438119, 0.063019, 0.063019, 0.100614, 0.109759, 0.109106, 0.11373, 0.14356, 0.169344, 0.139075, 0.184103]"
Clc1c(N)c2c(cc1)OC(C(F)(F)F)C(C([O-])=O)=C2,"[-0.138369, -0.010063, 0.237584, -0.645944, -0.147802, 0.250452, -0.259409, -0.110398, -0.24025, 0.009745, 0.716121, -0.243085, -0.240713, -0.253899, -0.148933, 0.687524, -0.807538, -0.835685, -0.066632, 0.364592, 0.351799, 0.137774, 0.131146, 0.122187, 0.139798]"
CN(C)c1ccnc(C(=O)Nc2cncnc2N2CCCC2)c1,"[-0.228401, -0.055569, -0.228401, 0.234286, -0.261561, 0.118963, -0.458795, 0.137621, 0.549788, -0.661371, -0.403748, 0.04746, 0.078835, -0.514009, 0.284232, -0.500496, 0.295645, -0.091738, -0.017969, -0.134278, -0.134278, -0.017969, -0.283557, 0.111334, 0.111334, 0.111334, 0.111334, 0.111334, 0.111334, 0.131024, 0.092374, 0.370907, 0.125051, 0.091546, 0.069227, 0.069227, 0.084663, 0.084663, 0.084663, 0.084663, 0.069227, 0.069227, 0.150843]"
CN(C)n1c(C(F)(F)F)nc2ccc(N)cc2c1=O,"[-0.256964, -0.017231, -0.256964, -0.058056, 0.129559, 0.710511, -0.239731, -0.239731, -0.239731, -0.436203, 0.199556, -0.138663, -0.174297, 0.314373, -0.697885, -0.228738, -0.104619, 0.490443, -0.59075, 0.114396, 0.114396, 0.114396, 0.114396, 0.114396, 0.114396, 0.130182, 0.137797, 0.375193, 0.375193, 0.130381]"
Cc1nc(Br)c2snc(C(=O)[O-])c2n1,"[-0.444861, 0.507222, -0.440862, 0.284492, -0.06745, -0.13789, 0.201112, -0.357532, 0.082899, 0.693845, -0.772961, -0.769937, 0.213215, -0.444226, 0.150978, 0.150978, 0.150978]"
n1cc(N(C2CCCC2)C2CCCC2)c(C[NH3+])cc1,"[-0.414427, 0.046438, 0.106214, -0.307486, 0.141104, -0.191333, -0.110969, -0.107381, -0.187944, 0.144471, -0.190765, -0.113094, -0.125163, -0.178368, 0.033953, -0.002147, -0.431811, -0.187997, 0.10682, 0.101509, 0.04967, 0.078491, 0.07474, 0.063356, 0.065328, 0.062846, 0.06447, 0.079724, 0.072553, 0.038802, 0.076457, 0.075682, 0.065306, 0.064314, 0.058314, 0.069816, 0.080827, 0.077773, 0.095422, 0.131797, 0.407813, 0.38751, 0.379418, 0.15282, 0.095124]"
s1c2c(cc1)OC(C)(C)[C@@H](O)[C@@H]2N1C(=O)CCC1,"[0.061732, -0.202967, 0.218609, -0.214263, -0.171162, -0.296339, 0.322646, -0.428001, -0.428001, 0.118804, -0.589838, 0.078491, -0.187465, 0.556049, -0.699269, -0.265608, -0.119689, -0.020074, 0.152313, 0.16463, 0.13177, 0.13177, 0.13177, 0.13177, 0.13177, 0.13177, 0.065026, 0.427532, 0.079888, 0.127023, 0.127023, 0.089183, 0.089183, 0.07696, 0.07696]"
Cc1c(C(F)(F)F)noc1C[NH+]1CC[NH2+]CC1,"[-0.351972, 0.015731, -0.060074, 0.771643, -0.239411, -0.239411, -0.239411, -0.229298, -0.047492, 0.168983, -0.127576, 0.001101, -0.086215, -0.035316, -0.191818, -0.035316, -0.086215, 0.138106, 0.138106, 0.138106, 0.180827, 0.180827, 0.328109, 0.15218, 0.15218, 0.13671, 0.13671, 0.376215, 0.376215, 0.13671, 0.13671, 0.15218, 0.15218]"
O=C1N=C(N)C(c2ccccc2)(c2ccccc2)N1,"[-0.739358, 0.734341, -0.73235, 0.479281, -0.578112, 0.106759, 0.033875, -0.143566, -0.088188, -0.102769, -0.092842, -0.126081, 0.028055, -0.141865, -0.086184, -0.102114, -0.095035, -0.126811, -0.496724, 0.41185, 0.380113, 0.110284, 0.109739, 0.108207, 0.110219, 0.114137, 0.115899, 0.107247, 0.108438, 0.110362, 0.108861, 0.374332]"
O=C([O-])Cc1csc(C2CC3CCCCC3[NH2+]2)n1,"[-0.834096, 0.757807, -0.842896, -0.333434, 0.25581, -0.28452, 0.09384, 0.136141, 0.105175, -0.216078, -0.002727, -0.162262, -0.128123, -0.121281, -0.191593, 0.142739, -0.251133, -0.423401, 0.126343, 0.126343, 0.182668, 0.141373, 0.103538, 0.103538, 0.075465, 0.081984, 0.081984, 0.072387, 0.072387, 0.075147, 0.075147, 0.092528, 0.092528, 0.081723, 0.357476, 0.357476]"
Cc1noc(C(C)N(C)c2nc3c(s2)c(C)nn3C)n1,"[-0.419789, 0.445222, -0.356581, -0.069102, 0.374694, 0.063529, -0.383908, -0.118447, -0.210839, 0.285851, -0.511039, 0.229827, -0.221729, 0.001085, 0.238419, -0.378772, -0.517209, 0.163804, -0.238266, -0.530636, 0.157793, 0.157793, 0.157793, 0.135965, 0.134298, 0.134298, 0.134298, 0.120925, 0.120925, 0.120925, 0.13207, 0.13207, 0.13207, 0.127555, 0.127555, 0.127555]"
Cc1ccccc1C(C)(C)C(=O)NCC(C)[NH+](C)C,"[-0.368105, 0.109931, -0.167421, -0.107494, -0.113217, -0.152393, 0.001326, 0.091943, -0.377995, -0.377995, 0.539283, -0.704056, -0.398378, -0.047721, 0.125997, -0.395871, 0.049342, -0.247658, -0.247658, 0.119017, 0.119017, 0.119017, 0.110749, 0.10714, 0.107, 0.106096, 0.123193, 0.123193, 0.123193, 0.123193, 0.123193, 0.123193, 0.355653, 0.090926, 0.090926, 0.112361, 0.132749, 0.132749, 0.132749, 0.334908, 0.146321, 0.146321, 0.146321, 0.146321, 0.146321, 0.146321]"
Cc1ccnc(N2COc3ccc4c(C)cc(=O)oc4c3C2)c1,"[-0.378808, 0.231923, -0.245681, 0.11283, -0.46048, 0.351974, -0.243617, 0.127285, -0.27705, 0.264362, -0.22507, -0.077096, -0.112658, 0.250607, -0.386548, -0.385698, 0.640022, -0.672445, -0.246442, 0.233194, -0.161999, -0.03183, -0.305586, 0.126849, 0.126849, 0.126849, 0.125876, 0.087204, 0.104193, 0.104193, 0.143666, 0.125737, 0.141388, 0.141388, 0.141388, 0.169419, 0.094007, 0.094007, 0.145798]"
CC1CCCC([NH+](C)C2(C[NH3+])CC[NH+](C3CC3)C2)C1,"[-0.369666, 0.098861, -0.159748, -0.120488, -0.188403, 0.107156, -0.056609, -0.266556, 0.188552, -0.063771, -0.430266, -0.268855, -0.031502, -0.003604, 0.054321, -0.249017, -0.249017, -0.154789, -0.234528, 0.107111, 0.107111, 0.107111, 0.046887, 0.07176, 0.07176, 0.073761, 0.073761, 0.103934, 0.103934, 0.096871, 0.317925, 0.162476, 0.162476, 0.162476, 0.14363, 0.14363, 0.402616, 0.402616, 0.402616, 0.157977, 0.157977, 0.132217, 0.132217, 0.341447, 0.13845, 0.137375, 0.137375, 0.137375, 0.137375, 0.159077, 0.159077, 0.102765, 0.102765]"
Cc1cc2n(c1)-c1ccc(Br)cc1NC2,"[-0.352013, 0.093565, -0.355489, 0.103959, -0.015264, -0.202602, 0.067544, -0.153124, -0.186735, 0.118069, -0.159599, -0.266655, 0.182715, -0.399161, -0.010574, 0.115529, 0.115529, 0.115529, 0.147409, 0.136684, 0.136349, 0.127731, 0.150044, 0.335762, 0.0774, 0.0774]"
S(=O)(=O)([C@@H](C(=O)N(Cc1ccccc1)CC(F)(F)F)C)C,"[1.220797, -0.675102, -0.669747, -0.239145, 0.506745, -0.605986, -0.129849, -0.090511, 0.077949, -0.140571, -0.091824, -0.107063, -0.092053, -0.150141, -0.242666, 0.77804, -0.254449, -0.261073, -0.252681, -0.336828, -0.558488, 0.157698, 0.111693, 0.112555, 0.100003, 0.109788, 0.109269, 0.108397, 0.11519, 0.156506, 0.17275, 0.136365, 0.122135, 0.14587, 0.225691, 0.21918, 0.211558]"
O=C(OCC)CC[C@@H]1[NH2+][C@@H]([C@H](O)CO)[C@H](O)[C@H]1O,"[-0.610267, 0.670352, -0.322312, 0.128464, -0.371316, -0.294633, -0.163739, 0.087248, -0.233899, 0.019648, 0.163649, -0.604762, 0.062485, -0.630519, 0.163641, -0.620404, 0.138872, -0.622952, 0.077007, 0.06596, 0.117763, 0.113583, 0.12467, 0.139963, 0.148647, 0.096981, 0.094306, 0.109364, 0.358973, 0.360165, 0.114517, 0.062034, 0.450239, 0.071569, 0.065511, 0.439917, 0.066383, 0.445341, 0.079333, 0.438219]"
CCOC(=O)C12Cc3ccccc3C(CNC1=O)C2,"[-0.363862, 0.122417, -0.255663, 0.611044, -0.621152, -0.091824, -0.202067, 0.055895, -0.14946, -0.121352, -0.104917, -0.162097, 0.043676, -0.01575, -0.003166, -0.423737, 0.541409, -0.686589, -0.19532, 0.118983, 0.118983, 0.118983, 0.072143, 0.072143, 0.109069, 0.109069, 0.116374, 0.104983, 0.105602, 0.11872, 0.080294, 0.09212, 0.09212, 0.371055, 0.110936, 0.110936]"
Cc1cc(C)c(-n2nc(C)c(C[NH3+])c2C)c(Cl)c1,"[-0.37493, 0.199985, -0.226119, 0.134444, -0.363542, -0.008222, 0.0969, -0.479704, 0.231012, -0.386709, -0.203212, 0.04703, -0.445174, 0.162151, -0.400738, 0.095421, -0.100831, -0.238362, 0.12516, 0.12516, 0.12516, 0.123958, 0.125141, 0.125141, 0.125141, 0.134751, 0.134751, 0.134751, 0.114074, 0.114074, 0.39361, 0.39361, 0.39361, 0.142742, 0.142742, 0.142742, 0.144284]"
C[NH+]1CCC(O)(C(=O)NC2(c3cc(F)ccc3F)CC2)CC1,"[-0.241158, 0.028364, -0.025905, -0.24785, 0.244565, -0.61738, 0.509497, -0.608012, -0.428181, 0.266032, -0.067915, -0.23607, 0.277553, -0.1692, -0.206929, -0.201342, 0.235489, -0.154222, -0.270193, -0.270193, -0.24785, -0.025905, 0.140586, 0.140586, 0.140586, 0.346556, 0.11503, 0.11503, 0.120714, 0.120714, 0.440735, 0.331416, 0.142829, 0.152665, 0.151824, 0.131512, 0.131512, 0.131512, 0.131512, 0.120714, 0.120714, 0.11503, 0.11503]"
O=C(OC)NCCc1[nH]nc2c1C(=O)C=C(C)C2=O,"[-0.715621, 0.741344, -0.309958, -0.118304, -0.462122, 0.059868, -0.224407, 0.241252, -0.102646, -0.30102, 0.039785, -0.239707, 0.493946, -0.534767, -0.237721, 0.108625, -0.37226, 0.400031, -0.491356, 0.103839, 0.117573, 0.102201, 0.364609, 0.065582, 0.08093, 0.12507, 0.125423, 0.377323, 0.153354, 0.136911, 0.136204, 0.136017]"
CC([NH2+]Cc1ccc(Cl)o1)C(C)n1cccn1,"[-0.399621, 0.133697, -0.208876, -0.086752, 0.179532, -0.213647, -0.260485, 0.248999, -0.078948, -0.203292, 0.074115, -0.394728, 0.151175, -0.071609, -0.247009, 0.008273, -0.433108, 0.134665, 0.134665, 0.134665, 0.097557, 0.350714, 0.350714, 0.150943, 0.150943, 0.175822, 0.179091, 0.103471, 0.134278, 0.134278, 0.134278, 0.155578, 0.152293, 0.128333]"
Cc1cc(C)c(C2(C[NH+]3CC[NH2+]CC3)CC2)c(C)c1,"[-0.375732, 0.16604, -0.24897, 0.127823, -0.372157, -0.092783, 0.104994, -0.123824, -0.006094, -0.083797, -0.035928, -0.186294, -0.035928, -0.083797, -0.267181, -0.267181, 0.127823, -0.372157, -0.24897, 0.118446, 0.118446, 0.118446, 0.112893, 0.118387, 0.118387, 0.118387, 0.130201, 0.130201, 0.318463, 0.147927, 0.147927, 0.13664, 0.13664, 0.373258, 0.373258, 0.13664, 0.13664, 0.147927, 0.147927, 0.129755, 0.129755, 0.129755, 0.129755, 0.118387, 0.118387, 0.118387, 0.112893]"
O=C(c1ccc2c(c1)OCCO2)C1CC1c1cccs1,"[-0.573123, 0.475853, -0.067938, -0.096499, -0.194833, 0.173543, 0.143222, -0.186012, -0.262428, 0.012109, 0.014689, -0.247031, -0.166435, -0.223829, -0.04216, 0.020544, -0.185472, -0.121606, -0.203417, 0.033157, 0.116185, 0.143202, 0.135274, 0.088245, 0.110419, 0.109012, 0.09002, 0.127347, 0.132533, 0.130636, 0.096929, 0.134439, 0.125766, 0.157657]"
CN(CCCNc1cc(=O)oc2ccccc12)C(=O)C(C)(C)C,"[-0.231818, -0.093559, -0.029649, -0.18157, 0.034618, -0.31282, 0.304088, -0.482841, 0.631612, -0.721277, -0.291207, 0.266956, -0.209139, -0.056979, -0.120995, -0.105845, -0.116395, 0.464073, -0.67286, 0.16705, -0.374002, -0.385164, -0.380728, 0.114671, 0.114671, 0.114671, 0.081964, 0.081964, 0.09653, 0.09653, 0.07832, 0.07832, 0.325648, 0.16291, 0.143449, 0.118204, 0.117134, 0.142531, 0.114548, 0.114548, 0.114548, 0.114548, 0.114548, 0.114548, 0.114548, 0.114548, 0.114548]"
s1c2c(cccc2)cc1C(N(O)C(=O)N[O-])C,"[-0.040402, 0.012024, 0.062853, -0.141487, -0.111118, -0.105234, -0.139395, -0.221927, 0.008832, 0.121429, -0.13643, -0.460272, 0.518327, -0.736288, -0.204771, -0.833797, -0.371773, 0.119211, 0.104326, 0.109986, 0.122746, 0.143201, 0.079556, 0.428288, 0.310024, 0.125432, 0.11773, 0.11893]"
CC(C)(C)c1nn(C(=O)[O-])cc1-c1ccc2cnc(N)cc2c1,"[-0.37959, 0.228586, -0.37959, -0.37959, 0.131435, -0.418101, 0.016205, 0.79607, -0.800211, -0.794516, -0.090075, -0.088119, 0.119395, -0.160214, -0.11225, -0.02527, 0.10046, -0.515013, 0.447497, -0.730366, -0.340209, 0.128793, -0.208388, 0.109078, 0.109078, 0.109078, 0.109078, 0.109078, 0.109078, 0.109078, 0.109078, 0.109078, 0.148918, 0.110611, 0.117188, 0.092615, 0.367007, 0.367007, 0.146717, 0.121292]"
C[NH+]1CCN(c2ccc(S(C)(=O)=O)c(F)c2C#N)CC1,"[-0.249835, 0.038924, -0.064926, -0.070972, -0.071454, 0.225211, -0.221796, -0.011153, -0.298561, 1.229304, -0.553143, -0.674213, -0.700638, 0.322279, -0.125776, -0.199011, 0.332544, -0.508554, -0.064652, -0.062377, 0.141789, 0.142436, 0.150224, 0.346398, 0.13226, 0.143039, 0.099763, 0.130261, 0.157654, 0.142931, 0.211056, 0.216174, 0.207797, 0.102438, 0.131755, 0.143452, 0.129372]"
CNS(=O)(=O)c1cc(C)c(C)cc1I,"[-0.146536, -0.49816, 1.207889, -0.658664, -0.658664, -0.158573, -0.129646, 0.109881, -0.367863, 0.149375, -0.370251, -0.180749, 0.067538, -0.080573, 0.10569, 0.10569, 0.10569, 0.364383, 0.131685, 0.125867, 0.125867, 0.125867, 0.129403, 0.129403, 0.129403, 0.136048]"
CC(C)Oc1cc(Br)cn(CC[NH3+])c1=O,"[-0.416269, 0.313263, -0.416269, -0.294802, 0.149072, -0.227042, 0.056291, -0.108832, -0.077226, -0.030241, -0.074601, 0.024359, -0.460246, 0.39447, -0.639899, 0.128653, 0.128653, 0.128653, 0.047059, 0.128653, 0.128653, 0.128653, 0.157748, 0.162769, 0.129612, 0.129612, 0.11349, 0.11349, 0.394092, 0.394092, 0.394092]"
Brc1nc2c(n1COCCO)cc(Cl)c(Cl)c2,"[-0.017022, 0.299211, -0.53517, 0.184012, 0.107808, -0.09198, 0.138655, -0.330307, 0.015657, 0.101233, -0.636298, -0.222491, 0.094678, -0.108737, 0.082755, -0.114435, -0.203588, 0.098076, 0.098076, 0.070561, 0.070561, 0.063198, 0.063198, 0.436932, 0.171225, 0.164193]"
Cc1cc(C)n(C(C)CC(=O)OCCn2ncc(C#N)c2N)n1,"[-0.38732, 0.256917, -0.392735, 0.199715, -0.393898, 0.071805, 0.170428, -0.390067, -0.356661, 0.672959, -0.592756, -0.282712, 0.045673, -0.084085, 0.061091, -0.413858, 0.01835, -0.227292, 0.380575, -0.603583, 0.344124, -0.652033, -0.483219, 0.12941, 0.12941, 0.12941, 0.160777, 0.136976, 0.136976, 0.136976, 0.06965, 0.123422, 0.123422, 0.123422, 0.148652, 0.148652, 0.084115, 0.084115, 0.122118, 0.122118, 0.155297, 0.386831, 0.386831]"
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N(C)C)o2)cc1,"[-0.382266, 0.189212, -0.158447, -0.088146, -0.04087, 0.403988, -0.434465, 0.132133, 0.305124, -0.411706, -0.021416, 1.105021, -0.583086, -0.583086, -0.207166, -0.220914, -0.220914, -0.152026, -0.088146, -0.158447, 0.126765, 0.126765, 0.126765, 0.126305, 0.123156, 0.122734, 0.122734, 0.122734, 0.122734, 0.122734, 0.122734, 0.123156, 0.126305]"
N#CCn1c(C(F)(F)F)nc2c(cnn2-c2ccccc2)c1=O,"[-0.481689, 0.344807, -0.101683, -0.106756, 0.167555, 0.700338, -0.221812, -0.221812, -0.221812, -0.371441, 0.279222, -0.227786, 0.036365, -0.292191, 0.094552, 0.151253, -0.170781, -0.074902, -0.105345, -0.074902, -0.170781, 0.529199, -0.57397, 0.187195, 0.187195, 0.162915, 0.116633, 0.116024, 0.111755, 0.116024, 0.116633]"
C[NH+]1CCC(C[NH3+])(N2CCCc3ccccc32)CC1,"[-0.245964, 0.035672, -0.019487, -0.25826, 0.190792, -0.04376, -0.421078, -0.262968, -0.027326, -0.13801, -0.170122, 0.034718, -0.153965, -0.113046, -0.103633, -0.18241, 0.122713, -0.253171, -0.029345, 0.147712, 0.138812, 0.142094, 0.337752, 0.10281, 0.118722, 0.136183, 0.128888, 0.11833, 0.100347, 0.382422, 0.40493, 0.385286, 0.083172, 0.0566, 0.086628, 0.075911, 0.095177, 0.087895, 0.110752, 0.104543, 0.105557, 0.125172, 0.110139, 0.135053, 0.119538, 0.098224]"
[O-]C(=O)c1ccc(N(C=O)Cc2nc3c(nc(N)nc3N)nc2)cc1,"[-0.829143, 0.694995, -0.830715, -0.072468, -0.078782, -0.183365, 0.171408, -0.14076, 0.39087, -0.58122, -0.091302, 0.184298, -0.338782, -0.009235, 0.367258, -0.705181, 0.645925, -0.673628, -0.652403, 0.470077, -0.614015, -0.431234, 0.076533, -0.190924, -0.07568, 0.113675, 0.139127, 0.093679, 0.132958, 0.104689, 0.389438, 0.391166, 0.374873, 0.392402, 0.118461, 0.136085, 0.110923]"
C[NH2+]C(C(N)=O)c1ccc(F)c(Br)c1,"[-0.202143, -0.150245, -0.049098, 0.60972, -0.671032, -0.675643, 0.040666, -0.117329, -0.194932, 0.25932, -0.146805, -0.008346, -0.088903, -0.155725, 0.138381, 0.138381, 0.138381, 0.356918, 0.356918, 0.163738, 0.395097, 0.395097, 0.144049, 0.162453, 0.161083]"
Cc1ccccc1C12CC(C(=O)O1)N(C(=O)OC(C)(C)C)C2,"[-0.379256, 0.129109, -0.162433, -0.092699, -0.110894, -0.128741, -0.046899, 0.272374, -0.275894, -0.008833, 0.60091, -0.580285, -0.322824, -0.242064, 0.702625, -0.660585, -0.341844, 0.452692, -0.431259, -0.431259, -0.431259, -0.132617, 0.124472, 0.124472, 0.124472, 0.112623, 0.107254, 0.110674, 0.113045, 0.143527, 0.143527, 0.138232, 0.12702, 0.12702, 0.12702, 0.12702, 0.12702, 0.12702, 0.12702, 0.12702, 0.12702, 0.118231, 0.118231]"
Fc1nc2n(Cc3ccc(C)cc3)cnc2c(N(C)C)n1,"[-0.18082, 0.628976, -0.620986, 0.288216, -0.040819, -0.058015, 0.051444, -0.141361, -0.159717, 0.160608, -0.377648, -0.159717, -0.141361, 0.118345, -0.456378, -0.042611, 0.33184, 0.025482, -0.226791, -0.226791, -0.62145, 0.106024, 0.106024, 0.112413, 0.112904, 0.119178, 0.119178, 0.119178, 0.112904, 0.112413, 0.144174, 0.114194, 0.114194, 0.114194, 0.114194, 0.114194, 0.114194]"
OCC1OC2c3ccccc3COC2C1OCc1ccccc1,"[-0.635453, 0.067465, 0.099348, -0.37531, 0.115649, -0.00716, -0.129474, -0.10083, -0.099622, -0.143498, 0.018594, 0.035445, -0.340991, 0.067327, 0.072704, -0.311485, 0.026138, 0.071906, -0.155473, -0.09483, -0.111539, -0.09483, -0.155473, 0.438938, 0.072751, 0.072751, 0.086833, 0.064116, 0.110807, 0.106901, 0.106456, 0.117553, 0.083116, 0.083116, 0.07979, 0.076126, 0.072545, 0.072545, 0.110696, 0.105302, 0.10505, 0.105302, 0.110696]"
C=CCO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl,"[-0.331713, -0.067964, 0.055203, -0.336578, 0.141184, -0.12325, 0.052772, -0.120229, -0.045783, -0.547083, 0.094769, -0.033999, -0.097489, -0.162912, 0.173618, -0.133129, -0.226002, 0.135602, -0.104015, 0.141167, 0.141167, 0.108955, 0.072971, 0.072971, 0.06797, 0.110831, 0.110831, 0.150473, 0.126704, 0.14171, 0.132852, 0.138907, 0.159489]"
c1ccc2oc(Sc3nnc(NCC4CCCO4)s3)nc2c1,"[-0.106512, -0.07399, -0.185713, 0.192639, -0.223105, 0.356372, -0.018909, 0.070003, -0.232473, -0.411336, 0.323348, -0.314932, -0.050276, 0.192511, -0.187155, -0.153392, 0.074268, -0.382347, 0.023414, -0.473118, 0.144232, -0.144287, 0.117517, 0.115009, 0.150293, 0.36492, 0.080986, 0.080986, 0.059442, 0.091382, 0.091382, 0.0859, 0.0859, 0.060173, 0.060173, 0.136697]"
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,"[-0.672058, 0.491892, -0.179991, 0.030602, 0.416856, -0.686373, -0.581909, 0.006964, 0.134786, -0.289508, 0.372185, -0.685643, -0.255269, 0.053576, -0.212118, -0.195778, 0.053576, -0.255269, -0.212118, -0.175803, -0.050859, 0.058967, -0.2941, 0.087563, 0.362642, 0.362642, 0.081952, 0.092861, 0.092861, 0.431578, 0.089437, 0.089437, 0.054128, 0.080234, 0.080234, 0.07693, 0.07693, 0.054128, 0.089437, 0.089437, 0.080234, 0.080234, 0.103452, 0.103452, 0.105737, 0.096666, 0.132596, 0.132596]"
C=C=Cn1c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc12,"[-0.32917, 0.01864, -0.090779, -0.048495, 0.311178, -0.047112, -0.293001, 0.567359, -0.648498, -0.168499, 0.204662, -0.276337, 0.183459, -0.371233, -0.251195, 0.183459, -0.371233, -0.276337, -0.037536, -0.565511, 0.153411, -0.165867, -0.112064, -0.105387, -0.170438, 0.084983, 0.169576, 0.169576, 0.164652, 0.124159, 0.139346, 0.139346, 0.124533, 0.118965, 0.118965, 0.118965, 0.113799, 0.118965, 0.118965, 0.118965, 0.124533, 0.090848, 0.090848, 0.125492, 0.109218, 0.111243, 0.110583]"
Cc1ccc(C2CC2C(=O)Nc2cccc(C(N)=O)c2C)s1,"[-0.35954, 0.09237, -0.208969, -0.184529, 0.016832, -0.035092, -0.224498, -0.189786, 0.597105, -0.645089, -0.415792, 0.180194, -0.187523, -0.084418, -0.137554, -0.10517, 0.646063, -0.697711, -0.731845, 0.053635, -0.367603, -0.032596, 0.12671, 0.12671, 0.12671, 0.132697, 0.133048, 0.094341, 0.132412, 0.132412, 0.135039, 0.341799, 0.127632, 0.115468, 0.115568, 0.400482, 0.400482, 0.126668, 0.126668, 0.126668]"
COC(=O)C(NC(=O)c1ccccc1)=C(C)c1ccc(OC)cc1,"[-0.123837, -0.230487, 0.579514, -0.603002, -0.029717, -0.399382, 0.562208, -0.652972, -0.051572, -0.118792, -0.088648, -0.096352, -0.088648, -0.118792, 0.127283, -0.370605, 0.020024, -0.108906, -0.222061, 0.257663, -0.257053, -0.127752, -0.222061, -0.108906, 0.111003, 0.111003, 0.111003, 0.363157, 0.119604, 0.112034, 0.111512, 0.112034, 0.119604, 0.133576, 0.133576, 0.133576, 0.11522, 0.127131, 0.105489, 0.105489, 0.105489, 0.127131, 0.11522]"
O=C(N1CCC2(OOC3(OC2)C2CC4CC3CC(C2)C4)CC1)C,"[-0.731424, 0.59071, -0.156036, -0.00792, -0.243688, 0.243202, -0.202206, -0.221377, 0.366768, -0.342653, -0.033922, -0.075721, -0.178068, 0.037813, -0.178068, -0.075721, -0.178068, 0.037813, -0.178068, -0.188258, -0.243688, -0.00792, -0.478817, 0.083163, 0.083163, 0.11351, 0.11351, 0.093085, 0.093085, 0.075352, 0.076747, 0.076747, 0.050881, 0.076747, 0.076747, 0.075352, 0.076747, 0.076747, 0.050881, 0.076747, 0.076747, 0.070664, 0.070664, 0.11351, 0.11351, 0.083163, 0.083163, 0.154896, 0.154896, 0.154896]"
O=c1n(-c2oc(-c3ccc(C)cc3)nn2)c(C)nc2c1cccc2,"[-0.575569, 0.538585, -0.22201, 0.489806, -0.218791, 0.357863, -0.030093, -0.090442, -0.159745, 0.185131, -0.382863, -0.159745, -0.090442, -0.338247, -0.371477, 0.469348, -0.45249, -0.510954, 0.246714, -0.14151, -0.066515, -0.099004, -0.041712, -0.16613, 0.116322, 0.124971, 0.125659, 0.125659, 0.125659, 0.124971, 0.116322, 0.157785, 0.157785, 0.157785, 0.121754, 0.123945, 0.120274, 0.131398]"
[NH3+]CC(O)c1c(Br)cnn1Cc1ccccc1,"[-0.420031, -0.021834, 0.192945, -0.591842, -0.001549, -0.049767, -0.059953, -0.049475, -0.366715, 0.159458, -0.100054, 0.0722, -0.146919, -0.090538, -0.104234, -0.090538, -0.146919, 0.391173, 0.391173, 0.391173, 0.106895, 0.106895, 0.054445, 0.435647, 0.154207, 0.114857, 0.114857, 0.113779, 0.109311, 0.108265, 0.109311, 0.113779]"
CN1c2ccccc2SC2C=CC(CC(N)=O)=CC12,"[-0.219122, -0.173699, 0.143058, -0.196307, -0.095808, -0.133445, -0.127722, -0.030926, -0.148813, -0.018079, -0.107782, -0.153049, 0.121977, -0.31625, 0.679139, -0.69273, -0.746769, -0.223342, 0.097293, 0.109679, 0.109679, 0.109679, 0.120233, 0.108395, 0.108282, 0.114943, 0.102029, 0.120271, 0.115948, 0.132841, 0.132841, 0.391212, 0.391212, 0.122578, 0.052554]"
CCOC(=O)c1c(S(=O)(=O)N2CCCCC2)nn(C)c1C,"[-0.365231, 0.119858, -0.275499, 0.634722, -0.615542, -0.242933, -0.033701, 1.153432, -0.634084, -0.634084, -0.294599, -0.00908, -0.142584, -0.124781, -0.142584, -0.00908, -0.286758, 0.194052, -0.254157, 0.210444, -0.402007, 0.119613, 0.119613, 0.119613, 0.074112, 0.074112, 0.074979, 0.074979, 0.083476, 0.083476, 0.07351, 0.07351, 0.083476, 0.083476, 0.074979, 0.074979, 0.141497, 0.141497, 0.141497, 0.147266, 0.147266, 0.147266]"
CC1CCCC(CNc2nccn2C)([NH+](C)C)C1,"[-0.364109, 0.083931, -0.159782, -0.12418, -0.211827, 0.206837, -0.064589, -0.4209, 0.427916, -0.615833, -0.073273, -0.155875, -0.016362, -0.212434, 0.015797, -0.242464, -0.242464, -0.251698, 0.104718, 0.104718, 0.104718, 0.046098, 0.076032, 0.076032, 0.075628, 0.075628, 0.102488, 0.102488, 0.086036, 0.086036, 0.297064, 0.125728, 0.145695, 0.124583, 0.124583, 0.124583, 0.329989, 0.146047, 0.146047, 0.146047, 0.146047, 0.146047, 0.146047, 0.116093, 0.116093]"
[NH3+]CC1c2cccnc2-c2cc(Cl)cc(Cl)c21,"[-0.448614, 0.030018, -0.076981, 0.006534, -0.084024, -0.138222, 0.097098, -0.422228, 0.179795, 0.023431, -0.186899, 0.175035, -0.122781, -0.225274, 0.121269, -0.092347, -0.035335, 0.392141, 0.392141, 0.392141, 0.112069, 0.112069, 0.131756, 0.142384, 0.127835, 0.094716, 0.139854, 0.162418]"
COC(=O)C1(C)CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1,"[-0.129766, -0.239382, 0.594966, -0.600844, 0.078709, -0.37557, -0.225188, 0.078709, -0.37557, 0.594966, -0.600844, -0.239382, -0.129766, -0.225188, 0.078709, -0.37557, 0.594966, -0.600844, -0.239382, -0.129766, -0.225188, 0.113909, 0.113909, 0.113909, 0.12434, 0.12434, 0.12434, 0.091164, 0.091164, 0.12434, 0.12434, 0.12434, 0.113909, 0.113909, 0.113909, 0.091164, 0.091164, 0.12434, 0.12434, 0.12434, 0.113909, 0.113909, 0.113909, 0.091164, 0.091164]"
Clc1ncc(CN2[C]3N([C@@H](C)C(=O)[C]3[N+]([O-])=O)CC2)cc1,"[-0.139822, 0.310544, -0.428043, 0.072961, 0.020503, -0.089524, -0.086554, 0.271585, -0.121392, 0.064797, -0.370119, 0.417288, -0.557488, -0.246929, 0.646867, -0.475812, -0.524218, -0.030118, -0.048528, -0.049772, -0.185298, 0.114113, 0.114591, 0.114591, 0.120626, 0.127793, 0.127793, 0.127793, 0.10427, 0.10427, 0.106571, 0.106571, 0.121392, 0.158695]"
CC(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,"[-0.351811, -0.006409, -0.351811, 0.523773, -0.53866, -0.342655, 0.234805, -0.459783, 0.190935, 0.057969, -0.196749, -0.077822, -0.237977, 0.303544, -0.73192, -0.271722, -0.265484, 0.06472, 0.112195, 0.112195, 0.112195, 0.094256, 0.112195, 0.112195, 0.112195, 0.164345, 0.164345, 0.102422, 0.108721, 0.124595, 0.355336, 0.355336, 0.129788, 0.184746]"
C=C(C)CC[C@H](C)[NH2+]CCn1[nH]c(=O)ccc1=O,"[-0.45755, 0.211234, -0.386415, -0.169944, -0.195243, 0.195358, -0.397572, -0.217294, -0.028616, -0.096982, 0.014639, -0.299789, 0.54908, -0.698941, -0.154507, -0.152403, 0.477137, -0.649808, 0.139457, 0.139457, 0.119167, 0.119167, 0.119167, 0.091762, 0.091762, 0.097632, 0.097632, 0.083935, 0.13055, 0.13055, 0.13055, 0.359268, 0.359268, 0.115486, 0.115486, 0.135025, 0.135025, 0.392857, 0.174596, 0.179813]"
CC(=O)c1cc(Br)c(N2CCC([NH3+])C2)n1C,"[-0.475712, 0.526362, -0.615742, -0.045075, -0.224087, -0.064063, -0.066938, 0.16007, -0.204019, -0.017598, -0.208353, 0.196698, -0.468414, -0.090504, 0.034433, -0.230536, 0.155712, 0.155712, 0.155712, 0.157676, 0.067699, 0.067699, 0.109075, 0.109075, 0.070802, 0.398826, 0.398826, 0.398826, 0.085508, 0.085508, 0.125607, 0.125607, 0.125607]"
Cc1ccc(C(C)N(C)C(=O)C(C)([NH3+])C2CC2)s1,"[-0.362392, 0.102828, -0.207704, -0.159057, -0.039882, 0.135156, -0.377139, -0.105933, -0.233792, 0.425517, -0.626126, 0.228307, -0.430505, -0.493581, -0.101044, -0.225618, -0.225618, -0.016765, 0.128835, 0.128835, 0.128835, 0.135232, 0.132321, 0.076434, 0.1251, 0.1251, 0.1251, 0.117969, 0.117969, 0.117969, 0.148731, 0.148731, 0.148731, 0.401971, 0.401971, 0.401971, 0.106192, 0.123839, 0.123839, 0.123839, 0.123839]"
Cn1nnc(C(O)C[NH+]2CC[NH+](CC(O)c3nnn(C)n3)CC2)n1,"[-0.287175, 0.337946, -0.162817, -0.329651, 0.249125, 0.178554, -0.581902, -0.100946, 0.001004, -0.079783, -0.079783, 0.001004, -0.100946, 0.178554, -0.581902, 0.249125, -0.329651, -0.162817, 0.337946, -0.287175, -0.379117, -0.079783, -0.079783, -0.379117, 0.158113, 0.158113, 0.158113, 0.110635, 0.442793, 0.137232, 0.137232, 0.342122, 0.147548, 0.147548, 0.147548, 0.147548, 0.342122, 0.137232, 0.137232, 0.110635, 0.442793, 0.158113, 0.158113, 0.158113, 0.147548, 0.147548, 0.147548, 0.147548]"
Clc1cc(Cl)c2c(c1)NCCc1cnoc1-2,"[-0.128619, 0.19705, -0.281761, 0.164252, -0.115036, -0.158309, 0.251475, -0.295897, -0.403469, 0.029525, -0.170314, -0.043589, -0.003626, -0.312501, -0.073372, 0.157818, 0.155883, 0.164496, 0.347335, 0.076309, 0.076309, 0.098887, 0.098887, 0.168268]"
Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cccn12,"[-0.278936, 0.137705, 0.001668, -0.278546, 0.537014, -0.643965, -0.162295, -0.01425, -0.17099, 0.03448, -0.143722, -0.120306, -0.095198, -0.188886, 0.145667, 0.384272, -0.634724, -0.035001, -0.206036, -0.170604, -0.117375, 0.119126, 0.1487, 0.1487, 0.1487, 0.182374, 0.085599, 0.085599, 0.103685, 0.103685, 0.11662, 0.106492, 0.110212, 0.117248, 0.141818, 0.143211, 0.158259]"
P([O-])([O-])(=O)Oc1cc(OCC([O-])=O)cc(C([O-])=O)c1,"[1.564715, -1.007709, -1.052729, -1.009442, -0.446036, 0.369264, -0.391828, 0.254261, -0.237453, -0.051573, 0.664137, -0.776032, -0.775555, -0.346238, 0.000981, 0.642619, -0.74548, -0.780711, -0.259434, 0.102882, 0.035936, 0.036074, 0.074769, 0.13458]"
CNS(=O)(=O)CC1=CC2C(CC[NH3+])=CN=C2C=C1,"[-0.150882, -0.518856, 1.249026, -0.669217, -0.669217, -0.376359, 0.092145, -0.112648, -0.102706, 0.051202, -0.200374, 0.062137, -0.439309, -0.051777, -0.490993, 0.276921, -0.184873, -0.097298, 0.104426, 0.104426, 0.104426, 0.362716, 0.182631, 0.182631, 0.128197, 0.181702, 0.112182, 0.112182, 0.093406, 0.093406, 0.396736, 0.396736, 0.396736, 0.120596, 0.135269, 0.124674]"
P([O-])([O-])(=O)C(NC(=O)CP([O-])([O-])=O)CCC,"[1.280117, -1.010825, -1.010825, -1.021896, -0.07956, -0.428665, 0.616493, -0.616166, -0.550108, 1.39547, -1.048039, -1.048039, -1.042322, -0.13832, -0.07519, -0.329278, 0.051885, 0.281424, 0.126583, 0.126583, 0.062645, 0.062645, 0.063509, 0.063509, 0.089457, 0.089457, 0.089457]"
[NH+]1(Cc2[nH]cc(C#C)c2)CCN(c2ccccc2)CC1,"[0.002292, -0.117837, 0.134913, -0.242685, -0.056231, 0.02893, -0.02778, -0.427863, -0.294778, -0.065527, -0.038741, -0.204919, 0.17771, -0.208393, -0.080612, -0.146752, -0.081696, -0.212508, -0.049447, -0.061608, 0.323433, 0.165023, 0.132625, 0.367138, 0.13185, 0.277393, 0.162052, 0.131118, 0.137359, 0.09095, 0.077072, 0.117042, 0.104809, 0.105057, 0.107142, 0.113333, 0.10807, 0.07584, 0.133956, 0.112269]"
ClC1=C2[C@@](CC)(CCC1=O)C(=O)c1c3c([nH]nc3)ccc12,"[-0.082465, -0.04451, 0.0179, -0.007487, -0.110216, -0.324152, -0.155699, -0.253014, 0.483249, -0.578165, 0.430486, -0.495761, -0.092926, -0.02523, 0.166346, -0.138824, -0.294984, -0.041145, -0.129608, -0.108614, 0.045667, 0.087047, 0.086872, 0.103388, 0.114411, 0.106089, 0.09397, 0.097781, 0.139212, 0.132965, 0.372911, 0.139466, 0.151462, 0.113579]"
CCOC(=O)c1c(NC(C)(C)C)sc(C(C)=O)c1N,"[-0.369895, 0.12165, -0.292417, 0.619136, -0.611093, -0.366076, 0.246684, -0.357273, 0.400241, -0.41811, -0.41811, -0.41811, 0.020084, -0.322644, 0.507358, -0.453006, -0.667858, 0.344644, -0.573361, 0.119104, 0.119104, 0.119104, 0.072678, 0.072678, 0.282309, 0.124324, 0.124324, 0.124324, 0.124324, 0.124324, 0.124324, 0.124324, 0.124324, 0.124324, 0.141104, 0.141104, 0.141104, 0.340477, 0.340477]"
O=C1Nc2cc(Br)sc2NC12CC2,"[-0.6825, 0.533829, -0.365376, 0.096168, -0.240493, -0.022348, -0.080482, 0.022766, 0.069533, -0.398169, 0.154679, -0.255548, -0.267936, 0.379103, 0.172982, 0.34975, 0.133511, 0.133511, 0.133511, 0.133511]"
Nc1cc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,"[-0.655722, 0.534071, -0.49172, 0.498765, -0.227144, -0.157836, 0.771982, -0.254051, -0.254051, -0.254051, -0.653434, 0.612441, -0.263533, -0.161339, 0.777678, -0.253553, -0.253553, -0.253553, -0.625405, 0.389904, 0.389904, 0.183203, 0.148171, 0.148171, 0.152326, 0.152326]"
Cl/C(=C(/Cl)C(=O)NC1C2CC3CC1CC(C2)C3)C([O-])=O,"[-0.046459, -0.038035, -0.059614, -0.05078, 0.548377, -0.649971, -0.418135, 0.119416, -0.013195, -0.189835, 0.037692, -0.19096, -0.018942, -0.184673, 0.040698, -0.195516, -0.189626, 0.693245, -0.77289, -0.77564, 0.32696, 0.052251, 0.064324, 0.078522, 0.07451, 0.049599, 0.078261, 0.07423, 0.059493, 0.079556, 0.06355, 0.048599, 0.081009, 0.083359, 0.070248, 0.07037]"
S(CC(N(C(=O)C[NH+]1CCN(c2ncccc2)CC1)C)C)C,"[-0.131618, -0.210781, 0.166635, -0.124049, 0.499195, -0.640482, -0.193892, 0.017137, -0.060481, -0.053941, -0.203105, 0.34348, -0.481218, 0.103675, -0.193801, -0.020321, -0.25102, -0.042796, -0.054723, -0.233517, -0.389802, -0.351123, 0.124287, 0.121735, 0.05632, 0.159577, 0.174405, 0.337104, 0.126629, 0.126472, 0.122047, 0.089104, 0.0891, 0.120141, 0.119324, 0.140651, 0.093387, 0.074941, 0.127169, 0.139516, 0.12114, 0.1329, 0.123467, 0.116813, 0.126826, 0.124225, 0.134992, 0.154306, 0.129968]"
Cc1ncc2n1CCN(C(=O)Nc1ccccc1)C2,"[-0.426637, 0.350272, -0.607426, -0.109185, 0.081762, -0.06053, -0.03857, -0.052501, -0.231241, 0.647312, -0.687629, -0.463375, 0.248879, -0.206848, -0.086097, -0.129675, -0.087721, -0.203083, -0.054975, 0.144882, 0.144882, 0.144882, 0.133523, 0.101327, 0.101327, 0.109057, 0.109057, 0.355202, 0.128254, 0.10894, 0.105421, 0.10894, 0.128254, 0.096659, 0.096659]"
O=C/C(=C1\[C@]([C@H]2[C@H](O)CC(C)(C)C2)(C)C[C@H]1O)C,"[-0.506113, 0.384118, 0.012602, -0.088736, 0.148906, -0.094975, 0.255534, -0.65685, -0.26569, 0.244042, -0.385377, -0.385377, -0.219144, -0.385125, -0.295715, 0.246921, -0.635015, -0.351822, 0.055967, 0.07669, 0.042812, 0.417987, 0.091515, 0.091515, 0.106578, 0.106578, 0.106578, 0.106578, 0.106578, 0.106578, 0.081413, 0.081413, 0.113063, 0.113063, 0.113063, 0.104104, 0.104104, 0.056664, 0.426495, 0.122827, 0.122827, 0.122827]"
COc1cc(N)cnc1Oc1ccccc1Cl,"[-0.126011, -0.216995, 0.141039, -0.297621, 0.267605, -0.725739, -0.058312, -0.435821, 0.255622, -0.247741, 0.189156, -0.191113, -0.080691, -0.096582, -0.150147, 0.043221, -0.09539, 0.102971, 0.093105, 0.101577, 0.162259, 0.369582, 0.365711, 0.109159, 0.147912, 0.114665, 0.118233, 0.140346]"
FC(F)(F)c1csc2ncc(Br)n12,"[-0.243167, 0.756389, -0.243167, -0.243167, -0.049091, -0.196426, 0.147157, 0.223903, -0.481612, -0.048567, 0.060999, -0.038935, -0.025996, 0.224946, 0.156736]"
Cc1nn(-c2ccccc2)c(N(C)C(C)C)c1C(=O)[O-],"[-0.381984, 0.251508, -0.487728, 0.058231, 0.148065, -0.166464, -0.08238, -0.111138, -0.08238, -0.166464, 0.197314, -0.197204, -0.201238, 0.21551, -0.389047, -0.389047, -0.32124, 0.757079, -0.826266, -0.825275, 0.132344, 0.132344, 0.132344, 0.1215, 0.113096, 0.109342, 0.113096, 0.1215, 0.102367, 0.102367, 0.102367, 0.041028, 0.112742, 0.112742, 0.112742, 0.112742, 0.112742, 0.112742]"
COC1=C(C(=O)[O-])NC(=O)NC1c1ccc(O)c(Br)c1,"[-0.119456, -0.267339, 0.116271, -0.042318, 0.676176, -0.778273, -0.799967, -0.417034, 0.705496, -0.777821, -0.468271, 0.083832, 0.024068, -0.111704, -0.22531, 0.292957, -0.546102, -0.004553, -0.118155, -0.168517, 0.098584, 0.105374, 0.08672, 0.342534, 0.36235, 0.082899, 0.117598, 0.15123, 0.472278, 0.126452]"
CCOC(=O)C(C)C1(c2ccccc2)C(=O)c2ccccc2C1=O,"[-0.363644, 0.11937, -0.283928, 0.606412, -0.565862, -0.085543, -0.340596, -0.135088, 0.079653, -0.139511, -0.088301, -0.102713, -0.088301, -0.139511, 0.420974, -0.487565, -0.054185, -0.071176, -0.06023, -0.06023, -0.071176, -0.054185, 0.420974, -0.487565, 0.119226, 0.119226, 0.119226, 0.074482, 0.074482, 0.107177, 0.120507, 0.120507, 0.120507, 0.109264, 0.110565, 0.109476, 0.110565, 0.109264, 0.128152, 0.125576, 0.125576, 0.128152]"
COC(=O)c1nnn(CC(O)c2ccc(Cl)cc2)c1CO,"[-0.12837, -0.252889, 0.605614, -0.593498, -0.081744, -0.286712, -0.13579, 0.130466, -0.117245, 0.221975, -0.61968, 0.011765, -0.111236, -0.157538, 0.150281, -0.156468, -0.157457, -0.120567, 0.096266, 0.075226, -0.574323, 0.114309, 0.123767, 0.111555, 0.117564, 0.118991, 0.050877, 0.435341, 0.118035, 0.133636, 0.138841, 0.110445, 0.085009, 0.100732, 0.442819]"
CN1CCN=C1C(C1=NCCN1C)C1=NCCN1C,"[-0.228357, -0.169767, -0.045294, 0.017377, -0.561114, 0.34942, -0.202244, 0.34942, -0.561114, 0.017377, -0.045294, -0.169767, -0.228357, 0.34942, -0.561114, 0.017377, -0.045294, -0.169767, -0.228357, 0.11151, 0.11151, 0.11151, 0.082029, 0.082029, 0.08454, 0.08454, 0.112442, 0.08454, 0.08454, 0.082029, 0.082029, 0.11151, 0.11151, 0.11151, 0.08454, 0.08454, 0.082029, 0.082029, 0.11151, 0.11151, 0.11151]"
CC(=O)Oc1c2c(c(OC(C)=O)c3c1[C@H]1C=C[C@@H]3C1)[C@H]1C=C[C@@H]2C1,"[-0.517806, 0.728981, -0.604183, -0.295916, 0.145065, -0.063121, -0.063121, 0.145065, -0.295916, 0.728981, -0.517806, -0.604183, -0.063121, -0.063121, 0.012011, -0.156446, -0.156446, 0.012011, -0.173536, 0.012011, -0.156446, -0.156446, 0.012011, -0.173536, 0.17292, 0.17292, 0.17292, 0.17292, 0.17292, 0.17292, 0.091008, 0.124549, 0.124549, 0.091008, 0.091318, 0.091318, 0.091008, 0.124549, 0.124549, 0.091008, 0.091318, 0.091318]"
CC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)Cc1ccco1,"[-0.477028, 0.592585, -0.710394, -0.147266, -0.036871, -0.224473, 0.125527, 0.079181, -0.371722, -0.369057, -0.22191, 0.073149, -0.392316, 0.39062, -0.427699, -0.436534, -0.27157, -0.092165, 0.188275, -0.25199, -0.203452, 0.010213, -0.172119, 0.155759, 0.155759, 0.155759, 0.078436, 0.078436, 0.083708, 0.083708, 0.04283, 0.107125, 0.107125, 0.107125, 0.107125, 0.107125, 0.107125, 0.090398, 0.090398, 0.057983, 0.057983, 0.121155, 0.121155, 0.121155, 0.121155, 0.121155, 0.121155, 0.094669, 0.094669, 0.111305, 0.111305, 0.159747, 0.1473, 0.127187]"
O=S1(=O)N=C(OCC2CCC[NH2+]2)c2ccccc21,"[-0.606763, 1.221515, -0.608045, -0.625046, 0.46108, -0.186241, -0.016249, 0.145204, -0.183086, -0.143072, 0.012468, -0.218808, -0.047457, -0.078449, -0.064483, -0.063994, -0.060834, -0.130978, 0.109653, 0.109653, 0.100588, 0.098351, 0.098351, 0.091849, 0.091849, 0.099204, 0.099204, 0.37074, 0.37074, 0.144732, 0.129609, 0.131339, 0.147374]"
COCc1ccc(C2CCCN2C(=O)Nc2cccc(C#N)c2C)o1,"[-0.131947, -0.313544, -0.002181, 0.170316, -0.237681, -0.251966, 0.167935, 0.07554, -0.166148, -0.131927, -0.012921, -0.232189, 0.644255, -0.688252, -0.441295, 0.192926, -0.155427, -0.086113, -0.124846, -0.02029, 0.334142, -0.529999, 0.062552, -0.377215, -0.21419, 0.094231, 0.094231, 0.094231, 0.083155, 0.083155, 0.157043, 0.158543, 0.077113, 0.095022, 0.095022, 0.087201, 0.087201, 0.077997, 0.077997, 0.313646, 0.134485, 0.125617, 0.127614, 0.135654, 0.135654, 0.135654]"
COc1ccc(-c2nc(C(F)(F)F)c(OC)o2)cc1OC,"[-0.135831, -0.185624, 0.158769, -0.214197, -0.118577, -0.024849, 0.363831, -0.443557, -0.239033, 0.799985, -0.258874, -0.258874, -0.258874, 0.392586, -0.188183, -0.132253, -0.23175, -0.221909, 0.160962, -0.222192, -0.129425, 0.103979, 0.103979, 0.103979, 0.135266, 0.12416, 0.124617, 0.124617, 0.124617, 0.130719, 0.103979, 0.103979, 0.103979]"
CN1C(=O)NC(=O)C2C1=Nc1nc(C(C)(C)C)cn12,"[-0.20979, -0.150082, 0.672778, -0.60489, -0.494598, 0.60792, -0.54713, -0.111608, 0.346293, -0.514053, 0.410861, -0.569808, 0.136607, 0.224106, -0.3798, -0.3798, -0.3798, -0.153072, -0.065026, 0.131308, 0.131308, 0.131308, 0.414874, 0.221336, 0.108529, 0.108529, 0.108529, 0.108529, 0.108529, 0.108529, 0.108529, 0.108529, 0.108529, 0.153997]"
O=C([O-])C(CO)NCc1cccc(Cl)c1Cl,"[-0.81923, 0.693809, -0.81781, -0.015622, 0.100837, -0.622584, -0.471006, -0.019924, 0.045306, -0.13718, -0.076002, -0.149816, 0.09294, -0.121046, 0.036677, -0.092865, 0.061084, 0.052355, 0.052355, 0.43824, 0.247286, 0.070274, 0.070274, 0.121257, 0.120852, 0.139539]"
N#Cc1cc(-c2ccc(F)cc2F)cc2c1NCCC2,"[-0.569409, 0.348198, -0.099849, -0.150609, 0.034619, -0.077925, -0.077111, -0.260084, 0.324465, -0.164216, -0.365511, 0.281696, -0.151977, -0.151532, 0.010786, 0.180667, -0.360484, 0.033228, -0.155873, -0.151418, 0.132076, 0.120957, 0.151267, 0.184109, 0.118821, 0.32659, 0.069114, 0.069114, 0.085079, 0.085079, 0.090066, 0.090066]"
CC(O)CC(C)CNC(=O)c1[nH]c2ccccc2c1Br,"[-0.415546, 0.322201, -0.681117, -0.248211, 0.0629, -0.366608, 0.006908, -0.389031, 0.540257, -0.675678, 0.002781, -0.287236, 0.1849, -0.197608, -0.096753, -0.124428, -0.129382, -0.041105, -0.069023, -0.070884, 0.117162, 0.117162, 0.117162, 0.037235, 0.432561, 0.084887, 0.084887, 0.053557, 0.104245, 0.104245, 0.104245, 0.077984, 0.077984, 0.338549, 0.370078, 0.135394, 0.103374, 0.105147, 0.106804]"
CCOc1cscc1NC(=O)c1ccccc1N,"[-0.374061, 0.125944, -0.244424, 0.174718, -0.35743, 0.081139, -0.304755, 0.145578, -0.382973, 0.558311, -0.606932, -0.214688, -0.094127, -0.167687, -0.058648, -0.241261, 0.314445, -0.662371, 0.118057, 0.118057, 0.118057, 0.067837, 0.067837, 0.180104, 0.160565, 0.32307, 0.118578, 0.105317, 0.104972, 0.129814, 0.348479, 0.348479]"
CCC1(CC)Nc2ccccc2N(C(C)(C)C(=O)[O-])C1=O,"[-0.321319, -0.140794, 0.140959, -0.140794, -0.321319, -0.491848, 0.151642, -0.198008, -0.10741, -0.131801, -0.170106, 0.085604, -0.200661, 0.201277, -0.393462, -0.393462, 0.647498, -0.797131, -0.800929, 0.46576, -0.554788, 0.103748, 0.103748, 0.103748, 0.084937, 0.084937, 0.084937, 0.084937, 0.103748, 0.103748, 0.103748, 0.311043, 0.133546, 0.107855, 0.109472, 0.115316, 0.121938, 0.121938, 0.121938, 0.121938, 0.121938, 0.121938]"
N#Cc1c(N)nc2c3c(c(C#N)c(N)nc13)-c1c(ccc(Cl)c1)O2,"[-0.594015, 0.370742, -0.274218, 0.485146, -0.620479, -0.579023, 0.443181, -0.210882, 0.136137, -0.190728, 0.333761, -0.509659, 0.470367, -0.622618, -0.526943, 0.295403, -0.032826, 0.236728, -0.173999, -0.109496, 0.145502, -0.12809, -0.168373, -0.198878, 0.395518, 0.395518, 0.39083, 0.39083, 0.16678, 0.149426, 0.134358]"
Cc1ccn2c(NC(=O)CCC(C)(C)C)nnc2c1,"[-0.38085, 0.208944, -0.206632, 0.018193, -0.069989, 0.421312, -0.462162, 0.642401, -0.619625, -0.281479, -0.164767, 0.264131, -0.384096, -0.384096, -0.384096, -0.416245, -0.447422, 0.307967, -0.264121, 0.130331, 0.130331, 0.130331, 0.146656, 0.158851, 0.380449, 0.132619, 0.132619, 0.07509, 0.07509, 0.105673, 0.105673, 0.105673, 0.105673, 0.105673, 0.105673, 0.105673, 0.105673, 0.105673, 0.159205]"
CC(C)(C)OC(=O)NCC1(CC(=O)[O-])CCC[NH2+]C1,"[-0.432943, 0.456256, -0.432943, -0.432943, -0.387561, 0.743823, -0.660346, -0.478595, -0.02847, 0.119875, -0.355499, 0.737318, -0.849267, -0.729678, -0.183484, -0.149492, 0.003206, -0.19194, -0.058789, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.347589, 0.082364, 0.082364, 0.128708, 0.128708, 0.087504, 0.087504, 0.086047, 0.086047, 0.09231, 0.09231, 0.332217, 0.332217, 0.109194, 0.109194]"
Cc1c(F)c(C([NH3+])CO)c(F)c(F)c1C(F)(F)F,"[-0.372751, 0.082367, 0.202991, -0.1222, -0.146151, 0.149732, -0.486041, 0.041266, -0.605366, 0.148682, -0.109287, 0.184447, -0.119195, -0.271106, 0.797595, -0.249591, -0.249591, -0.249591, 0.137062, 0.137062, 0.137062, 0.133555, 0.40139, 0.40139, 0.40139, 0.082946, 0.082946, 0.458988]"
CC(C)[NH+](C)C1CCN(S(C)(=O)=O)C1Cc1cnn(C)c1,"[-0.398286, 0.20622, -0.398286, -0.036157, -0.239258, 0.066146, -0.208268, 0.016048, -0.369685, 1.2872, -0.568232, -0.667963, -0.667963, 0.089845, -0.212359, -0.001654, -0.066123, -0.450292, 0.246254, -0.26413, -0.154223, 0.132452, 0.132452, 0.132452, 0.094141, 0.132452, 0.132452, 0.132452, 0.328304, 0.144835, 0.144835, 0.144835, 0.071796, 0.12636, 0.12636, 0.076437, 0.076437, 0.224756, 0.224756, 0.224756, 0.057633, 0.11115, 0.11115, 0.141729, 0.132255, 0.132255, 0.132255, 0.16942]"
CC1Cc2oc(Br)cc2C(=O)C[NH+]1C,"[-0.396411, 0.158066, -0.283064, 0.277219, -0.17188, 0.188453, -0.049271, -0.241946, -0.179215, 0.501904, -0.524601, -0.202641, 0.067026, -0.255121, 0.132588, 0.132588, 0.132588, 0.11628, 0.155289, 0.155289, 0.184872, 0.161156, 0.161156, 0.324647, 0.151677, 0.151677, 0.151677]"
Cn1cccc1C(=O)N1CCC(n2cnnc2-c2ccccc2)C1,"[-0.237852, 0.097646, -0.088231, -0.2209, -0.204999, -0.053987, 0.47339, -0.667214, -0.149681, -0.019284, -0.197588, 0.131318, -0.080344, 0.117858, -0.356571, -0.400777, 0.25866, -1.7e-05, -0.123755, -0.091321, -0.084474, -0.090495, -0.120811, -0.076529, 0.130995, 0.113428, 0.120525, 0.133009, 0.13509, 0.137798, 0.090414, 0.076438, 0.110165, 0.108286, 0.086417, 0.14467, 0.127068, 0.116158, 0.11323, 0.116117, 0.124294, 0.100963, 0.100893]"
Cc1nc(-c2ccccc2CC(=O)[O-])c(C)c(=O)[nH]1,"[-0.452351, 0.515413, -0.566655, 0.229451, -0.029725, -0.128506, -0.104202, -0.092984, -0.147984, 0.100315, -0.315648, 0.750452, -0.851793, -0.822608, -0.104417, -0.337859, 0.552354, -0.690225, -0.399029, 0.155173, 0.155173, 0.155173, 0.117638, 0.110957, 0.110624, 0.109213, 0.11494, 0.11494, 0.121083, 0.121083, 0.121083, 0.388922]"
Cc1ccc(OS(O)=Nc2cccc(N)c2)cc1,"[-0.375162, 0.15147, -0.138001, -0.199381, 0.233909, -0.347645, 0.845444, -0.609455, -0.694794, 0.304691, -0.290181, -0.066268, -0.288751, 0.314879, -0.733598, -0.345479, -0.199381, -0.138001, 0.119708, 0.119708, 0.119708, 0.118885, 0.138783, 0.508692, 0.117217, 0.106245, 0.124029, 0.355494, 0.355494, 0.134076, 0.138783, 0.118885]"
N#CC1(CN2CCN(c3ccccc3)CC2)CCCC1,"[-0.57943, 0.351039, 0.088644, -0.091904, -0.21196, -0.051303, -0.045899, -0.195359, 0.179998, -0.224203, -0.085189, -0.157251, -0.085564, -0.215675, -0.048672, -0.051861, -0.170577, -0.114159, -0.118066, -0.17751, 0.087446, 0.087446, 0.073663, 0.073663, 0.078951, 0.078951, 0.115358, 0.105509, 0.102743, 0.105509, 0.115358, 0.078951, 0.078951, 0.073663, 0.073663, 0.096303, 0.096303, 0.072467, 0.072467, 0.072467, 0.072467, 0.096303, 0.096303]"
C[NH+](C)CCCNc1c(N)c(=O)oc2ccccc12,"[-0.245999, 0.071853, -0.247119, -0.038605, -0.197534, 0.020395, -0.278164, 0.197669, -0.075172, -0.674854, 0.510074, -0.705176, -0.285255, 0.258451, -0.210307, -0.056787, -0.12246, -0.09652, -0.097907, 0.144219, 0.144219, 0.144219, 0.338008, 0.144219, 0.144219, 0.144219, 0.114347, 0.114347, 0.105637, 0.105637, 0.089307, 0.089307, 0.306078, 0.32761, 0.32761, 0.148406, 0.118347, 0.118947, 0.104515]"
CCC[NH2+]C(C)c1ccc(-n2ccnc2)c(Br)c1,"[-0.32425, -0.108043, -0.004343, -0.220775, 0.146309, -0.399375, 0.052422, -0.125381, -0.131106, 0.119677, -0.022039, -0.109469, -0.032766, -0.521921, 0.114683, 0.048365, -0.090764, -0.173965, 0.105987, 0.105987, 0.105987, 0.081871, 0.081871, 0.106357, 0.106357, 0.352454, 0.352454, 0.108716, 0.135842, 0.135842, 0.135842, 0.134832, 0.145682, 0.157449, 0.129656, 0.144802, 0.154751]"
O=c1nc(N2CCOCC2)oc2c1c(OCc1cnccc1)ccc2,"[-0.63671, 0.611751, -0.683452, 0.560558, -0.150055, -0.058291, 0.048197, -0.35534, 0.048197, -0.058291, -0.232926, 0.293335, -0.277915, 0.295425, -0.208492, 0.019658, 0.035404, 0.053864, -0.430799, 0.091947, -0.136089, -0.083741, -0.268538, -0.007333, -0.252347, 0.103628, 0.103628, 0.078724, 0.078724, 0.078724, 0.078724, 0.103628, 0.103628, 0.098785, 0.098785, 0.10201, 0.091438, 0.129199, 0.109453, 0.142785, 0.12677, 0.153347]"
COc1cc(N)c[nH+]c1N(C)CCc1ccncc1,"[-0.141707, -0.163466, 0.180502, -0.302143, 0.307919, -0.644806, -0.082654, -0.147046, 0.167647, -0.209348, -0.227166, -0.024103, -0.19602, 0.169245, -0.20378, 0.113448, -0.454519, 0.113448, -0.20378, 0.116148, 0.116148, 0.116148, 0.176547, 0.385987, 0.385987, 0.164894, 0.379861, 0.105395, 0.105395, 0.105395, 0.072541, 0.072541, 0.098934, 0.098934, 0.133525, 0.090213, 0.090213, 0.133525]"
Cc1nn2cc(C(=O)N(Cc3ccccc3)C(C)(C)C)nc2s1,"[-0.403184, 0.263094, -0.315171, 0.152733, -0.155815, 0.055043, 0.5052, -0.669656, -0.194092, -0.064269, 0.080438, -0.14943, -0.092548, -0.115164, -0.092548, -0.14943, 0.358414, -0.413232, -0.413232, -0.413232, -0.486626, 0.191049, 0.030536, 0.160957, 0.160957, 0.160957, 0.186369, 0.100639, 0.100639, 0.107589, 0.106398, 0.105375, 0.106398, 0.107589, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806]"
O=C1CC(C(=O)[O-])=c2cc(S(=O)(=O)N3CCOCC3)ccc2=N1,"[-0.672473, 0.659592, -0.352875, 0.117452, 0.670504, -0.752648, -0.749414, -0.055192, -0.041175, -0.129853, 1.129946, -0.613343, -0.613343, -0.313108, -0.052621, 0.054473, -0.356051, 0.054473, -0.052621, -0.015278, -0.164592, 0.339993, -0.619171, 0.214854, 0.214854, 0.13326, 0.095465, 0.095465, 0.07428, 0.07428, 0.07428, 0.07428, 0.095465, 0.095465, 0.142368, 0.143009]"
Cc1ccc(S(=O)(=O)c2ncsc2SCC(N)=O)cc1,"[-0.387365, 0.204698, -0.151371, -0.064418, -0.133205, 1.084068, -0.636089, -0.66083, 0.005788, -0.331064, 0.043304, 0.150041, -0.061315, -0.01887, -0.311895, 0.686778, -0.687959, -0.72175, -0.068532, -0.151997, 0.127509, 0.128766, 0.133936, 0.133514, 0.13311, 0.185727, 0.172394, 0.146844, 0.412508, 0.370319, 0.134021, 0.133335]"
Cc1nnc(Sc2cnc(C(C)C)nc2C(=O)[O-])o1,"[-0.450066, 0.480683, -0.382568, -0.36929, 0.319917, 0.012007, -0.067762, 0.139796, -0.418379, 0.430935, 0.026207, -0.347652, -0.347652, -0.473449, 0.171247, 0.646985, -0.78775, -0.737898, -0.214822, 0.169468, 0.169468, 0.169468, 0.127603, 0.07201, 0.110248, 0.110248, 0.110248, 0.110248, 0.110248, 0.110248]"
Fc1ccc(-c2cn(-c3ccc4nnnn4n3)cn2)cc1,"[-0.171332, 0.298019, -0.233605, -0.094213, 0.021241, 0.136358, -0.159779, -0.016371, 0.319325, -0.159515, -0.075269, 0.237254, -0.355261, -0.084583, -0.192596, 0.244052, -0.300229, 0.137552, -0.46401, -0.094213, -0.233605, 0.15067, 0.114871, 0.178333, 0.190164, 0.193709, 0.147493, 0.114871, 0.15067]"
O=C1c2ccccc2S(=O)(=O)N1Cn1cncn1,"[-0.548592, 0.52637, -0.05533, -0.06659, -0.056854, -0.060899, -0.055222, -0.123043, 1.160466, -0.550516, -0.550516, -0.364035, 0.076328, 0.128547, 0.115813, -0.509562, 0.177954, -0.404162, 0.141994, 0.135077, 0.13875, 0.155357, 0.140567, 0.140567, 0.159818, 0.147715]"
Oc1ccccc1Oc1ncc(Br)c(Cl)n1,"[-0.519323, 0.240362, -0.235692, -0.076646, -0.124955, -0.182248, 0.115799, -0.249443, 0.5879, -0.460915, 0.158645, -0.069265, -0.058234, 0.319044, -0.067275, -0.505766, 0.467264, 0.147813, 0.108379, 0.110769, 0.145739, 0.148049]"
F/C(=C1\C2CC[NH+](C1)CC2)COc1cc2[nH]c3c(c2cc1)cccc3,"[-0.160217, 0.171609, -0.101658, 0.012352, -0.175685, -0.034788, 0.027548, -0.061828, -0.030079, -0.174462, -0.02142, -0.279621, 0.256159, -0.332878, 0.20779, -0.352945, 0.181625, -0.045445, -0.069065, -0.087486, -0.263116, -0.129542, -0.150153, -0.104358, -0.209694, 0.087435, 0.099571, 0.09534, 0.109524, 0.112939, 0.349111, 0.131289, 0.104199, 0.095662, 0.110401, 0.093942, 0.098055, 0.112875, 0.109063, 0.1636, 0.365611, 0.1178, 0.12572, 0.111447, 0.103523, 0.104526, 0.125726]"
C#CCOc1c(CC)c(C)nc2cc(C3CCOCC3)nn12,"[-0.364386, -0.013947, 0.088935, -0.20507, 0.314908, -0.18037, -0.079971, -0.325025, 0.335022, -0.401985, -0.550806, 0.307714, -0.40004, 0.209651, -0.007622, -0.191283, 0.079789, -0.367823, 0.079789, -0.191283, -0.399899, 0.042543, 0.283156, 0.110608, 0.110608, 0.081839, 0.081839, 0.104131, 0.104131, 0.104131, 0.134963, 0.134963, 0.134963, 0.16955, 0.076112, 0.089468, 0.089468, 0.058073, 0.058073, 0.058073, 0.058073, 0.089468, 0.089468]"
CN(c1ncc(C(F)(F)F)cc1Cl)n1cccc1,"[-0.241896, -0.064669, 0.252019, -0.36919, 0.111463, -0.184278, 0.776287, -0.255031, -0.255031, -0.255031, -0.083675, 0.03799, -0.072488, 0.086389, -0.125827, -0.215055, -0.215055, -0.125827, 0.118672, 0.118672, 0.118672, 0.11607, 0.165965, 0.145343, 0.135084, 0.135084, 0.145343]"
[NH3+]C(Cc1ccccc1)(Cn1oc(=O)nc1[O-])C(=O)[O-],"[-0.48523, 0.156169, -0.241088, 0.109854, -0.149471, -0.096701, -0.111332, -0.096701, -0.149471, -0.123697, -0.084277, -0.276462, 0.75351, -0.68481, -0.776875, 0.634338, -0.610932, 0.635693, -0.77762, -0.745007, 0.375129, 0.375129, 0.375129, 0.117645, 0.117645, 0.108329, 0.106186, 0.105195, 0.106186, 0.108329, 0.112602, 0.112602]"
Cc1sc(=N)n(N)c1[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,"[-0.342848, -0.011422, -0.088089, 0.343006, -0.851921, 0.03349, -0.507736, 0.010812, 0.133577, -0.210138, 0.046882, -0.191396, 0.046882, -0.191396, 0.046882, -0.191396, -0.210138, -0.210138, 0.124445, 0.124445, 0.124445, 0.368483, 0.297284, 0.297284, 0.076092, 0.076092, 0.045382, 0.069333, 0.069333, 0.045382, 0.069333, 0.069333, 0.045382, 0.069333, 0.069333, 0.076092, 0.076092, 0.076092, 0.076092]"
CCC(Oc1ccc(OC)c2ccccc(=O)c12)C(=O)[O-],"[-0.322016, -0.11911, 0.061923, -0.298402, 0.210896, -0.173458, -0.202815, 0.19999, -0.229089, -0.13069, -0.002476, -0.113983, -0.103133, -0.03019, -0.251865, 0.530026, -0.554759, -0.165113, 0.678777, -0.809559, -0.817825, 0.104478, 0.104478, 0.104478, 0.080891, 0.080891, 0.069304, 0.131699, 0.140182, 0.10677, 0.10677, 0.10677, 0.108688, 0.11736, 0.122283, 0.157829]"
CC[NH+](CCC#N)Cn1nc(C#N)c2cc(Cl)ccc12,"[-0.359573, 0.004773, -0.036227, -0.042046, -0.219186, 0.402843, -0.545265, -0.001475, 0.10529, -0.280511, 0.089807, 0.309707, -0.45614, -0.018765, -0.175209, 0.151464, -0.130917, -0.12769, -0.143178, 0.095745, 0.130186, 0.130186, 0.130186, 0.115061, 0.115061, 0.315098, 0.1432, 0.1432, 0.172779, 0.172779, 0.171713, 0.171713, 0.160511, 0.14537, 0.159508]"
COC(=O)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nn1C,"[-0.128579, -0.222008, 0.580315, -0.600772, -0.03629, -0.351225, 0.360222, -0.307117, 0.229181, -0.221066, -0.002153, -0.252165, 0.690952, -0.683405, -0.351679, 0.454296, -0.431477, -0.431477, -0.431477, -0.002153, -0.221066, -0.484527, 0.246142, -0.257084, 0.115399, 0.115399, 0.115399, 0.179613, 0.060292, 0.107505, 0.107505, 0.078887, 0.078887, 0.125307, 0.125307, 0.125307, 0.125307, 0.125307, 0.125307, 0.125307, 0.125307, 0.125307, 0.078887, 0.078887, 0.107505, 0.107505, 0.131725, 0.131725, 0.131725]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CC=CCC3)n2)cc1,"[-0.528383, 0.325388, 0.027077, -0.101287, -0.122522, 0.069924, 0.174312, -0.245469, 0.109534, 0.179445, -0.19898, 0.347974, -0.47836, 0.48443, -0.469857, -0.098365, -0.128079, -0.133258, -0.128026, -0.112252, -0.129233, -0.396155, -0.122522, -0.101287, 0.140151, 0.12791, 0.201148, 0.219261, 0.099214, 0.089957, 0.089957, 0.101256, 0.094498, 0.086908, 0.086908, 0.085359, 0.085359, 0.12791, 0.140151]"
Cc1ccccc1OCCCCn1nnc(C#N)c1C,"[-0.354766, 0.046595, -0.153377, -0.145266, -0.088298, -0.252622, 0.199038, -0.253476, 0.065757, -0.153955, -0.150483, -0.056024, 0.111164, -0.154198, -0.278841, -0.001914, 0.325333, -0.482599, 0.183415, -0.402117, 0.114979, 0.114979, 0.114979, 0.109831, 0.102148, 0.108071, 0.124189, 0.069679, 0.069679, 0.089145, 0.089145, 0.089863, 0.089863, 0.117239, 0.117239, 0.158535, 0.158535, 0.158535]"
S(N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1,"[-0.081679, -0.181381, -0.066594, -0.069265, 0.003725, -0.100252, 0.063867, -0.146111, -0.093402, -0.096822, -0.092173, -0.149684, -0.070336, -0.056161, 0.050419, -0.137513, -0.090588, -0.099391, -0.088359, -0.131554, 0.107251, 0.100645, 0.115982, 0.132326, 0.31973, 0.135804, 0.129683, 0.119018, 0.110734, 0.110092, 0.110083, 0.129317, 0.130598, 0.116471, 0.107012, 0.098073, 0.113476, 0.113331, 0.107817, 0.111985, 0.113828]"
[NH3+]C12CCCC(NC(=O)OCc3ccccc3)(C1)C2,"[-0.559665, 0.306548, -0.210154, -0.096039, -0.217889, 0.321383, -0.510944, 0.740995, -0.665644, -0.380486, 0.039026, 0.053843, -0.150981, -0.094639, -0.103905, -0.093782, -0.138068, -0.321342, -0.313867, 0.412354, 0.412606, 0.412545, 0.094088, 0.091068, 0.083507, 0.079351, 0.090168, 0.089812, 0.365949, 0.079762, 0.097718, 0.114369, 0.109383, 0.10981, 0.107358, 0.104717, 0.122069, 0.143926, 0.120923, 0.154126]"
Cc1cc(C)nc(N2[C@H]3C[C@@H](C#N)[C@@H]2C(=O)c2ccccc23)n1,"[-0.412127, 0.392234, -0.356962, 0.392234, -0.412127, -0.519926, 0.487917, -0.257648, 0.084502, -0.193369, -0.026269, 0.3549, -0.535434, -0.021746, 0.429291, -0.535411, -0.097629, -0.065972, -0.103675, -0.046839, -0.13747, 0.053917, -0.519926, 0.136574, 0.136574, 0.136574, 0.150021, 0.136574, 0.136574, 0.136574, 0.091087, 0.11833, 0.11833, 0.158245, 0.114968, 0.115039, 0.116412, 0.118618, 0.127038]"
COc1ccc(C(=O)n2c(C)cc(C)c(C#N)c2=O)cc1,"[-0.135687, -0.214836, 0.301729, -0.223798, -0.048237, -0.115275, 0.535415, -0.502119, -0.23452, 0.340082, -0.42721, -0.320501, 0.268907, -0.394714, -0.222497, 0.354175, -0.527213, 0.517225, -0.634459, -0.048237, -0.223798, 0.112327, 0.112327, 0.112327, 0.145886, 0.124749, 0.156049, 0.156049, 0.156049, 0.165941, 0.147744, 0.147744, 0.147744, 0.124749, 0.145886]"
CN(C(=O)C(C)(C)c1ccccc1)C(C)(C)C(=O)[O-],"[-0.219875, -0.152732, 0.473304, -0.626679, 0.085106, -0.379208, -0.379208, 0.063885, -0.15366, -0.100263, -0.116614, -0.100263, -0.15366, 0.189592, -0.391798, -0.391798, 0.658968, -0.804087, -0.805223, 0.114178, 0.114178, 0.114178, 0.120128, 0.120128, 0.120128, 0.120128, 0.120128, 0.120128, 0.110571, 0.107043, 0.105763, 0.107043, 0.110571, 0.116653, 0.116653, 0.116653, 0.116653, 0.116653, 0.116653]"
C[NH+](C)CCCOc1c(Br)cc(Cl)cc1C#N,"[-0.247291, 0.073766, -0.247291, -0.042044, -0.186764, 0.073594, -0.292603, 0.183104, 0.031987, -0.062498, -0.162473, 0.162709, -0.110132, -0.154366, -0.023158, 0.332313, -0.474718, 0.144131, 0.144131, 0.144131, 0.337401, 0.144131, 0.144131, 0.144131, 0.119038, 0.119038, 0.102574, 0.102574, 0.076223, 0.076223, 0.174305, 0.173704]"
s1c2c(cccc2)/c(=N\[H])n2c1nc1c(=O)n(C)c(=O)n(C)c21,"[0.017538, 0.040834, -0.069554, -0.094287, -0.096379, -0.065503, -0.131041, 0.421363, -0.644845, 0.376931, -0.155016, 0.260459, -0.458111, -0.082366, 0.501189, -0.625572, -0.168051, -0.206847, 0.591802, -0.634306, -0.106862, -0.207364, 0.241222, 0.137693, 0.121948, 0.12538, 0.141372, 0.12786, 0.12786, 0.12786, 0.128264, 0.128264, 0.128264]"
CN1c2ncccc2C(=O)NC12CC[NH+](Cc1ccccc1)CC2,"[-0.220174, -0.201987, 0.341351, -0.453384, 0.132766, -0.189358, -0.007906, -0.203291, 0.587498, -0.706359, -0.471785, 0.358309, -0.265801, -0.029398, -0.009428, -0.099163, 0.05829, -0.147757, -0.093358, -0.094559, -0.093358, -0.147757, -0.029398, -0.265801, 0.116116, 0.116116, 0.116116, 0.09606, 0.130765, 0.120883, 0.359358, 0.132616, 0.132616, 0.12191, 0.12191, 0.327458, 0.134688, 0.134688, 0.126512, 0.110389, 0.107655, 0.110389, 0.126512, 0.12191, 0.12191, 0.132616, 0.132616]"
CS(=O)(=O)Nc1c(OC2CC2)cncc1C(F)(F)F,"[-0.571106, 1.31942, -0.642291, -0.642291, -0.566906, 0.193372, 0.14324, -0.224091, 0.15902, -0.265454, -0.265454, -0.01059, -0.363688, 0.088761, -0.234717, 0.793685, -0.256341, -0.256341, -0.256341, 0.216033, 0.216033, 0.216033, 0.381551, 0.083, 0.129216, 0.129216, 0.129216, 0.129216, 0.119433, 0.10917]"
O(c1c2c(ccc1C=C)C[C@@H]1c3c-2cccc3CC[N@H+]1C)C,"[-0.251651, 0.170635, -0.098373, 0.089168, -0.17489, -0.112933, -0.015341, -0.056865, -0.320819, -0.23178, 0.085598, -0.051248, 0.047717, -0.142106, -0.092499, -0.153383, 0.062887, -0.193149, -0.037567, 0.014039, -0.244225, -0.134233, 0.11953, 0.108636, 0.10919, 0.137866, 0.13964, 0.126435, 0.109584, 0.113437, 0.107487, 0.108332, 0.116089, 0.121428, 0.103552, 0.114845, 0.118552, 0.337618, 0.149269, 0.138555, 0.150927, 0.093371, 0.109862, 0.106813]"
CCOC(=O)C(NC(C)=O)(Nc1cccc(Cl)c1)C(F)(F)F,"[-0.361356, 0.122517, -0.258057, 0.535395, -0.533272, 0.115696, -0.471777, 0.667529, -0.491436, -0.659092, -0.446343, 0.27631, -0.213786, -0.057901, -0.210633, 0.182756, -0.148907, -0.29229, 0.708847, -0.233229, -0.233229, -0.233229, 0.120945, 0.120945, 0.120945, 0.080674, 0.080674, 0.357061, 0.162065, 0.162065, 0.162065, 0.348758, 0.13498, 0.118227, 0.130596, 0.135487]"
C[NH+](C)CC1OC(CO)C(O)C1[NH+](C)Cc1ccccc1,"[-0.245489, 0.082444, -0.245489, -0.125283, 0.126866, -0.345008, 0.095057, 0.068465, -0.634439, 0.150847, -0.59717, -0.026207, 0.019505, -0.246177, -0.110205, 0.065659, -0.148311, -0.093335, -0.096969, -0.093335, -0.148311, 0.146715, 0.146715, 0.146715, 0.30929, 0.146715, 0.146715, 0.146715, 0.134045, 0.134045, 0.105087, 0.078379, 0.072956, 0.072956, 0.443844, 0.089509, 0.445366, 0.145739, 0.322166, 0.146356, 0.146356, 0.146356, 0.145364, 0.145364, 0.126482, 0.110112, 0.110228, 0.110112, 0.126482]"
CC(=O)C1=C(O)C2c3c[nH]c4cccc(c34)CC2C(C)(C)N(C)C1=O,"[-0.487348, 0.615808, -0.587212, -0.378608, 0.349177, -0.477985, -0.107204, -0.078284, -0.069571, -0.280921, 0.175978, -0.220779, -0.116853, -0.205673, 0.086779, -0.101152, -0.182088, -0.060066, 0.280094, -0.413351, -0.413351, -0.154198, -0.213306, 0.51961, -0.691453, 0.156076, 0.156076, 0.156076, 0.453498, 0.110643, 0.12789, 0.359949, 0.124768, 0.102037, 0.108791, 0.097037, 0.097037, 0.075528, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.113059, 0.113059, 0.113059]"
O=C(OCC)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cocc1,"[-0.645733, 0.605936, -0.284564, 0.123122, -0.368128, -0.283728, 0.314036, -0.413837, -0.33744, 0.314036, -0.413837, -0.283728, 0.605936, -0.645733, -0.284564, 0.123122, -0.368128, 0.031721, -0.005641, -0.035913, -0.14794, 0.017723, -0.26422, 0.068077, 0.068077, 0.118035, 0.118035, 0.118035, 0.138355, 0.138355, 0.138355, 0.352617, 0.138355, 0.138355, 0.138355, 0.068077, 0.068077, 0.118035, 0.118035, 0.118035, 0.06917, 0.133497, 0.127308, 0.154264]"
Nc1cc(C(F)(F)F)cc(Br)c1N,"[-0.721668, 0.202594, -0.219053, -0.154256, 0.770748, -0.256238, -0.258709, -0.268977, -0.175166, 0.002807, -0.115622, 0.161057, -0.667013, 0.356831, 0.36882, 0.140961, 0.13052, 0.346065, 0.356298]"
O=C([O-])CCn1c(=O)cc(C(F)(F)F)c2cn(C3CCCC3)nc12,"[-0.814176, 0.75963, -0.863225, -0.311621, 0.018775, -0.140499, 0.539398, -0.670138, -0.255739, -0.059833, 0.765338, -0.245398, -0.245398, -0.245398, -0.111525, -0.094637, 0.178962, 0.119533, -0.18071, -0.110618, -0.110618, -0.18071, -0.460819, 0.266951, 0.121675, 0.121675, 0.087833, 0.087833, 0.16489, 0.167574, 0.078976, 0.08713, 0.08713, 0.068375, 0.068375, 0.068375, 0.068375, 0.08713, 0.08713]"
Oc1ccc2[nH]ncc2c1I,"[-0.527761, 0.281805, -0.183306, -0.157399, 0.148994, -0.137909, -0.334925, -0.06337, -0.044766, -0.138172, -0.048472, 0.431067, 0.136852, 0.144932, 0.365269, 0.12716]"
CC1CCC[NH+](CCc2nc(C(C)C)c(CC#N)s2)C1,"[-0.362483, 0.058675, -0.165626, -0.148246, -0.041184, -0.017323, -0.025732, -0.220051, 0.240618, -0.457272, 0.146124, 0.081926, -0.361378, -0.361378, -0.049275, -0.209332, 0.390939, -0.552255, 0.001565, -0.075113, 0.111331, 0.111331, 0.111331, 0.058447, 0.080874, 0.080874, 0.092899, 0.092899, 0.119401, 0.119401, 0.341379, 0.105289, 0.105289, 0.136084, 0.136084, 0.062929, 0.110929, 0.110929, 0.110929, 0.110929, 0.110929, 0.110929, 0.181564, 0.181564, 0.116126, 0.116126]"
CCC(C)(C)C([NH3+])c1c(OC)cc(OC)cc1OC,"[-0.32212, -0.126202, 0.169022, -0.395168, -0.395168, 0.128365, -0.465434, -0.240698, 0.266549, -0.194594, -0.130412, -0.415042, 0.329072, -0.239187, -0.1236, -0.415042, 0.266549, -0.194594, -0.130412, 0.101178, 0.101178, 0.101178, 0.070708, 0.070708, 0.114456, 0.114456, 0.114456, 0.114456, 0.114456, 0.114456, 0.079517, 0.382389, 0.382389, 0.382389, 0.109596, 0.109596, 0.109596, 0.144013, 0.108047, 0.108047, 0.108047, 0.144013, 0.109596, 0.109596, 0.109596]"
Cc1cccc(-n2nc3c(C)n[nH]c(=O)c3c2-n2cccc2)c1,"[-0.376549, 0.181624, -0.156639, -0.065889, -0.17918, 0.137197, 0.099136, -0.360386, 0.117292, 0.224227, -0.396458, -0.281017, -0.217698, 0.552852, -0.671238, -0.249445, 0.227778, -0.017308, -0.078669, -0.197528, -0.185672, -0.084229, -0.223991, 0.123975, 0.123975, 0.123975, 0.119276, 0.117166, 0.135479, 0.136375, 0.136375, 0.136375, 0.366545, 0.130775, 0.142599, 0.142599, 0.130775, 0.135528]"
C=CC[NH+](CC=C)[C@@H](C#N)c1ccc2c(c1)OCO2,"[-0.290419, -0.067233, -0.052316, -0.037126, -0.052316, -0.067233, -0.290419, 0.024751, 0.301174, -0.43354, 0.013891, -0.1502, -0.180252, 0.169407, 0.169318, -0.233434, -0.266704, 0.218507, -0.262832, 0.143323, 0.143323, 0.12347, 0.126284, 0.126284, 0.325273, 0.126284, 0.126284, 0.12347, 0.143323, 0.143323, 0.176893, 0.141366, 0.151544, 0.174456, 0.096036, 0.096036]"
CCNC(=O)CN(CC)c1nc2sccn2c1C[NH3+],"[-0.359389, 0.07554, -0.412583, 0.56383, -0.702876, -0.161843, -0.161742, 0.011477, -0.367836, 0.209966, -0.549959, 0.21344, 0.071017, -0.234938, -0.032545, -0.015489, -0.074573, 0.001612, -0.434627, 0.112502, 0.112549, 0.109907, 0.065367, 0.08189, 0.350292, 0.127015, 0.1082, 0.080797, 0.071865, 0.115272, 0.109695, 0.11728, 0.192942, 0.176944, 0.126403, 0.1372, 0.415769, 0.354549, 0.395082]"
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,"[-0.623228, 0.615809, -0.329362, 0.151593, 0.020166, -0.179554, 0.210496, -0.394626, -0.3874, -0.173101, -0.175719, 0.41766, -0.67883, -0.391335, 0.012609, -0.052956, -0.13162, -0.130507, 0.007723, 0.060239, -0.389727, 0.18928, -0.603784, -0.084058, -0.197115, 0.065298, 0.106404, 0.11842, 0.11156, 0.105798, 0.111682, 0.111552, 0.101337, 0.085696, 0.082559, 0.088836, 0.097755, 0.042393, 0.44664, 0.080459, 0.077691, 0.094022, 0.111606, 0.111174, 0.086822, 0.147938, 0.142511, 0.066098, 0.42599, 0.10971, 0.107395]"
Ic1ccnc(N2CCOCC2)c1,"[-0.084412, 0.123588, -0.205656, 0.126961, -0.449046, 0.358537, -0.23207, -0.071651, 0.042989, -0.348733, 0.042989, -0.071651, -0.265562, 0.14094, 0.098789, 0.083142, 0.083142, 0.075735, 0.075735, 0.075735, 0.075735, 0.083142, 0.083142, 0.158479]"
C[NH2+]Cc1c(C)cc(C)nc1N(C)C(C)C(C)C,"[-0.196548, -0.133311, -0.028416, -0.143874, 0.183403, -0.391869, -0.280977, 0.342874, -0.408153, -0.475446, 0.302778, -0.247655, -0.219249, 0.13982, -0.381647, 0.076102, -0.360525, -0.360525, 0.130556, 0.130556, 0.130556, 0.348936, 0.348936, 0.112988, 0.112988, 0.136653, 0.136653, 0.136653, 0.135152, 0.130679, 0.130679, 0.130679, 0.102238, 0.102238, 0.102238, 0.020908, 0.111021, 0.111021, 0.111021, 0.051463, 0.103067, 0.103067, 0.103067, 0.103067, 0.103067, 0.103067]"
CCC1(c2ccccc2)NS(=O)(=O)N(C)C1=O,"[-0.315585, -0.152047, 0.135471, 0.045784, -0.139611, -0.091307, -0.104319, -0.091307, -0.139611, -0.610408, 1.289421, -0.592882, -0.592882, -0.263061, -0.192314, 0.48612, -0.541011, 0.104895, 0.104895, 0.104895, 0.099054, 0.099054, 0.119692, 0.109236, 0.108206, 0.109236, 0.119692, 0.391022, 0.133224, 0.133224, 0.133224]"
Cc1ccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)cc1,"[-0.373749, 0.154704, -0.146392, -0.173956, 0.185208, -0.291213, 0.536083, -0.636963, -0.152139, -0.061532, -0.191491, -0.049452, 0.101849, -0.369246, 0.409935, -0.448598, -0.129027, 0.1641, -0.587963, -0.173956, -0.146392, 0.118597, 0.118597, 0.118597, 0.115311, 0.122217, 0.124539, 0.090105, 0.101631, 0.101631, 0.090916, 0.078612, 0.14242, 0.14242, 0.14242, 0.11959, 0.066824, 0.34823, 0.122217, 0.115311]"
[NH3+]C1CC2(CCCC2)Oc2ccc3ccccc3c21,"[-0.461985, 0.191186, -0.29751, 0.320446, -0.204176, -0.108923, -0.110006, -0.217867, -0.307889, 0.246011, -0.206172, -0.115209, 0.048215, -0.136444, -0.117304, -0.082292, -0.175053, 0.045717, -0.175144, 0.397832, 0.40408, 0.365372, 0.091951, 0.122362, 0.121919, 0.089106, 0.091509, 0.068062, 0.065888, 0.070998, 0.067347, 0.092643, 0.095915, 0.139612, 0.120821, 0.114724, 0.110195, 0.11029, 0.123771]"
Oc1ccc(Oc2nnc(Br)s2)cc1,"[-0.570714, 0.333979, -0.204233, -0.173544, 0.185054, -0.186684, 0.328537, -0.336335, -0.248655, 0.129435, 0.001227, 0.057351, -0.159457, -0.229403, 0.478595, 0.14694, 0.150483, 0.150483, 0.14694]"
O=C([O-])c1csc(-n2ncc(C(=O)[O-])c2C(F)(F)C(F)F)n1,"[-0.805355, 0.687848, -0.80429, 0.087145, -0.203832, 0.139281, 0.211337, 0.080381, -0.334114, 0.034029, -0.150952, 0.699149, -0.837074, -0.778806, -0.0028, 0.417176, -0.199664, -0.199664, 0.287742, -0.183661, -0.183661, -0.414088, 0.196733, 0.150152, 0.106989]"
Cc1cc(C)c(-n2cccn2)c(C[NH+]2CCOCC(C[NH+](C)C)C2)c1,"[-0.377103, 0.183764, -0.213842, 0.121969, -0.371106, -6.5e-05, 0.151261, -0.067269, -0.235992, 0.010096, -0.418238, 0.01997, -0.093298, 0.008646, -0.096655, 0.033414, -0.331728, 0.009624, -0.053587, -0.079286, 0.082942, -0.246674, -0.249541, -0.07593, -0.215537, 0.123351, 0.123054, 0.124961, 0.122472, 0.12464, 0.12384, 0.129802, 0.166142, 0.148598, 0.130875, 0.152115, 0.119344, 0.299581, 0.14871, 0.109913, 0.099369, 0.081922, 0.097454, 0.092901, 0.101794, 0.132057, 0.12684, 0.315495, 0.141676, 0.145648, 0.14964, 0.14123, 0.148847, 0.152865, 0.137651, 0.141244, 0.150132]"
COCC(O)CN(C)C(=O)CC1(C)CCCCC1,"[-0.130686, -0.290045, -0.021934, 0.197395, -0.621186, -0.10238, -0.11703, -0.218011, 0.538888, -0.650967, -0.337352, 0.213925, -0.385826, -0.181601, -0.11801, -0.125823, -0.11801, -0.181601, 0.094399, 0.094399, 0.094399, 0.075858, 0.075858, 0.044678, 0.419625, 0.10114, 0.10114, 0.106247, 0.106247, 0.106247, 0.116445, 0.116445, 0.108292, 0.108292, 0.108292, 0.071509, 0.071509, 0.064919, 0.064919, 0.063268, 0.063268, 0.064919, 0.064919, 0.071509, 0.071509]"
COc1ccc(-n2nc(CO)c(C)c2C(C)C)cc1,"[-0.129564, -0.243246, 0.264444, -0.212967, -0.13411, 0.102369, 0.107371, -0.486861, 0.077809, 0.089037, -0.627892, -0.043631, -0.340839, 0.05106, 0.089931, -0.360318, -0.360318, -0.13411, -0.212967, 0.10726, 0.10726, 0.10726, 0.136149, 0.132265, 0.073594, 0.073594, 0.421981, 0.119894, 0.119894, 0.119894, 0.058138, 0.109867, 0.109867, 0.109867, 0.109867, 0.109867, 0.109867, 0.132265, 0.136149]"
CCC(C)n1c(C(C)C)ccc(CC(=O)[O-])c1=O,"[-0.322153, -0.13577, 0.167515, -0.394417, -0.150202, 0.198055, 0.047886, -0.356344, -0.357747, -0.251462, -0.060844, -0.044218, -0.297421, 0.751168, -0.83928, -0.845664, 0.459539, -0.687823, 0.104227, 0.104227, 0.104227, 0.084005, 0.084005, 0.068645, 0.123283, 0.123283, 0.123283, 0.062858, 0.110596, 0.110596, 0.110596, 0.110596, 0.110596, 0.110596, 0.133709, 0.117303, 0.111276, 0.111276]"
Brc1ccc(-c2cc3c(o2)C[NH2+]CC3)cc1,"[-0.149919, 0.110594, -0.14143, -0.110641, 0.020434, 0.163488, -0.281399, -0.020753, 0.130364, -0.188403, -0.068058, -0.172968, -0.001654, -0.16613, -0.110641, -0.14143, 0.132752, 0.123533, 0.166198, 0.136518, 0.136518, 0.372686, 0.372686, 0.107218, 0.107218, 0.108464, 0.108464, 0.123533, 0.132752]"
Cn1nnnc1N1CC(C(=O)[O-])Oc2ccccc21,"[-0.251475, 0.136757, -0.187294, -0.12363, -0.382236, 0.334335, -0.195355, -0.077243, 0.055453, 0.685907, -0.78502, -0.818593, -0.281838, 0.185833, -0.207049, -0.104756, -0.106126, -0.182614, 0.073769, 0.147246, 0.147246, 0.147246, 0.109296, 0.109296, 0.08249, 0.140854, 0.110992, 0.10969, 0.126821]"
Cc1nc2cccc(S(C)(=O)=O)c2n1C(C)C,"[-0.433426, 0.419417, -0.598912, 0.162777, -0.121396, -0.105935, -0.088795, -0.197141, 1.195339, -0.5509, -0.666534, -0.666534, 0.10006, -0.14162, 0.221498, -0.395116, -0.395116, 0.153385, 0.153385, 0.153385, 0.135029, 0.124927, 0.122542, 0.210078, 0.210078, 0.210078, 0.05087, 0.123096, 0.123096, 0.123096, 0.123096, 0.123096, 0.123096]"
COC(=O)C(C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O,"[-0.129735, -0.23199, 0.592142, -0.599751, 0.043097, -0.374716, -0.250228, 0.491534, -0.622518, -0.185963, 0.296296, -0.600189, 0.350363, -0.03222, -0.211954, 0.159517, -0.391376, -0.196421, 0.020251, -0.134268, -0.196233, 0.594964, -0.619939, 0.111382, 0.110839, 0.122407, 0.132275, 0.131166, 0.127022, 0.124416, 0.125571, 0.130697, 0.140909, 0.133913, 0.152615, 0.135259, 0.17081, 0.123696, 0.127775, 0.128583]"
O(c1c(OC)ccc(C([NH2+]Cc2c(C)n[nH]c2)C)c1)C,"[-0.250837, 0.150547, 0.151008, -0.190632, -0.131629, -0.220341, -0.130958, 0.019666, 0.156731, -0.235698, -0.009374, -0.132044, 0.214288, -0.38712, -0.46225, -0.072094, -0.055661, -0.401411, -0.25266, -0.127024, 0.1033, 0.113857, 0.10324, 0.134299, 0.118198, 0.104683, 0.337226, 0.352837, 0.130557, 0.112125, 0.132084, 0.134661, 0.133397, 0.360518, 0.160177, 0.136464, 0.127651, 0.135705, 0.142409, 0.099747, 0.091677, 0.102681]"
Cc1cc(C)c2c(NC(=O)C[NH+]3CCOCC3)csc2n1,"[-0.408012, 0.348558, -0.279941, 0.206362, -0.39489, -0.133355, 0.199961, -0.397089, 0.571593, -0.571589, -0.217441, 0.025569, -0.088252, 0.046985, -0.323563, 0.046985, -0.088252, -0.278439, 0.044265, 0.170931, -0.488897, 0.131948, 0.131948, 0.131948, 0.139046, 0.138679, 0.138679, 0.138679, 0.336148, 0.185118, 0.185118, 0.324166, 0.131556, 0.131556, 0.08121, 0.08121, 0.08121, 0.08121, 0.131556, 0.131556, 0.175966]"
S1c2c(OCC(O)C[NH2+]C(C)(C)C)cccc2NC(=O)C1,"[-0.027291, -0.169331, 0.242738, -0.241017, -0.019443, 0.194924, -0.59507, -0.061094, -0.267574, 0.393095, -0.424165, -0.427492, -0.434932, -0.262067, -0.052754, -0.227967, 0.214896, -0.405783, 0.627763, -0.680701, -0.308003, 0.099823, 0.093361, 0.064271, 0.418651, 0.126959, 0.11756, 0.365376, 0.341512, 0.135839, 0.137761, 0.127461, 0.132597, 0.133665, 0.134368, 0.141423, 0.136369, 0.1308, 0.136236, 0.110929, 0.133895, 0.372749, 0.177271, 0.162394]"
CC(NS(=O)(=O)N1CCOC1=O)c1ccccc1,"[-0.393077, 0.202477, -0.576322, 1.313397, -0.593127, -0.593127, -0.392554, -0.028832, 0.064153, -0.305397, 0.736322, -0.664416, 0.04387, -0.140302, -0.092624, -0.103885, -0.092624, -0.140302, 0.119462, 0.119462, 0.119462, 0.062482, 0.34916, 0.112736, 0.112736, 0.10266, 0.10266, 0.114603, 0.109687, 0.106969, 0.109687, 0.114603]"
BrC[C@@H]1SC(c2ccc(OCC)cc2)=NC1,"[-0.198202, -0.111691, 0.020575, -0.159383, 0.231785, -0.016669, -0.085043, -0.227277, 0.278202, -0.277831, 0.121446, -0.366703, -0.227277, -0.085043, -0.46475, 0.008921, 0.134093, 0.134093, 0.10287, 0.117186, 0.13607, 0.066092, 0.066092, 0.117406, 0.117406, 0.117406, 0.13607, 0.117186, 0.098487, 0.098487]"
Cc1ccccc1OCC1COC[NH+](C(C)(C)C)CO1,"[-0.35964, 0.054396, -0.151205, -0.144877, -0.084957, -0.246431, 0.194984, -0.229868, 0.001157, 0.108989, -0.003976, -0.290319, 0.125147, -0.163163, 0.362588, -0.431177, -0.431177, -0.431177, 0.115198, -0.294466, 0.116865, 0.116865, 0.116865, 0.107256, 0.10607, 0.105729, 0.127162, 0.082894, 0.082894, 0.0975, 0.084321, 0.084321, 0.121817, 0.121817, 0.340072, 0.137691, 0.137691, 0.137691, 0.137691, 0.137691, 0.137691, 0.137691, 0.137691, 0.137691, 0.124154, 0.124154]"
[NH3+]C(c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F,"[-0.438167, -0.039304, 0.08825, -0.159815, -0.039085, -0.254602, 0.782019, -0.252018, -0.252018, -0.252018, 0.318113, -0.14705, -0.25682, 0.732763, -0.241061, -0.241061, -0.241061, 0.40802, 0.40802, 0.40802, 0.18755, 0.141422, 0.144325, 0.195581]"
C#CCn1c(=NC(=O)c2ccno2)sc2c(OC)ccc(OC)c12,"[-0.374318, -0.004035, -0.001283, -0.024584, 0.320463, -0.551229, 0.548354, -0.607959, 0.097893, -0.225068, 0.055831, -0.27139, -0.047306, 0.049847, -0.134218, 0.217468, -0.223254, -0.131804, -0.212881, -0.204267, 0.167344, -0.188744, -0.132969, 0.04031, 0.280865, 0.134928, 0.127475, 0.191467, 0.170024, 0.104662, 0.116374, 0.105362, 0.142375, 0.142383, 0.10323, 0.114321, 0.104334]"
CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(N)c2N)cc1F,"[-0.431052, 0.453872, -0.431052, -0.431052, -0.387594, 0.753498, -0.663109, -0.470253, 0.106121, -0.13627, -0.22357, 0.275779, -0.228408, 0.19556, -0.295479, 0.101328, -0.563251, 0.372802, -0.716488, 0.039444, -0.691506, -0.335013, 0.226875, -0.138824, 0.125424, 0.125424, 0.125424, 0.125424, 0.125424, 0.125424, 0.125424, 0.125424, 0.125424, 0.373961, 0.141653, 0.135891, 0.142291, 0.087555, 0.368024, 0.368024, 0.346942, 0.346942, 0.177538]"
S=C(N1CCCCCCCC1)N/N=C(/c1ncccc1)C,"[-0.768585, 0.388268, -0.103088, -0.028244, -0.14052, -0.129148, -0.126959, -0.126959, -0.129148, -0.14052, -0.028244, -0.214021, -0.269971, 0.227049, 0.18621, -0.446731, 0.113985, -0.14561, -0.025019, -0.175757, -0.409081, 0.09208, 0.09208, 0.08016, 0.08016, 0.070833, 0.070833, 0.068783, 0.068783, 0.068783, 0.068783, 0.070833, 0.070833, 0.08016, 0.08016, 0.09208, 0.09208, 0.307425, 0.093282, 0.128288, 0.124248, 0.142158, 0.149755, 0.149755, 0.149755]"
CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,"[-0.370296, 0.039033, -0.370296, 0.249813, -0.620155, 0.022042, -0.101784, -0.192855, 0.259481, -0.413394, 0.964157, -0.262352, -0.262352, -0.262352, -0.192855, -0.101784, -0.065389, 0.126748, -0.431998, 0.269689, -0.431998, 0.126748, 0.113744, 0.113744, 0.113744, 0.067645, 0.113744, 0.113744, 0.113744, 0.427571, 0.114473, 0.147606, 0.147606, 0.114473, 0.111836, 0.096642, 0.111836]"
Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C,"[-0.363992, 0.09671, -0.228426, 0.149931, -0.52271, 0.172462, -0.159437, 0.599969, -0.661973, -0.178129, -0.015835, -0.143664, -0.124677, -0.143664, -0.015835, 0.100805, -0.241329, 0.105836, -0.361342, 0.117319, 0.117319, 0.117319, 0.12868, 0.145454, 0.08405, 0.08405, 0.086061, 0.086061, 0.072562, 0.072562, 0.086061, 0.086061, 0.08405, 0.08405, 0.128736, 0.118302, 0.118302, 0.118302]"
CCOC1CC(N(C)c2ccc(C(F)(F)F)nn2)C1(C)C,"[-0.366235, 0.110717, -0.334017, 0.145798, -0.271625, 0.065443, -0.067594, -0.224489, 0.308313, -0.173541, -0.055896, -0.05247, 0.752665, -0.257575, -0.257575, -0.257575, -0.210093, -0.312457, 0.132291, -0.384069, -0.384069, 0.113798, 0.113798, 0.113798, 0.051738, 0.051738, 0.054623, 0.108853, 0.108853, 0.062441, 0.112221, 0.112221, 0.112221, 0.144784, 0.153951, 0.113169, 0.113169, 0.113169, 0.113169, 0.113169, 0.113169]"
CC(=O)NC(Nc1ncc(C)s1)(C(F)(F)F)C(F)(F)F,"[-0.493067, 0.667359, -0.624132, -0.475274, 0.06098, -0.436427, 0.313456, -0.463385, -0.047803, 0.06666, -0.36257, -0.006134, 0.693392, -0.225592, -0.231724, -0.223476, 0.696291, -0.226054, -0.218586, -0.214075, 0.164943, 0.164943, 0.164943, 0.358907, 0.362842, 0.132677, 0.133635, 0.133635, 0.133635]"
O=C1NCCC(=O)c2c1n(Cc1ccc(-c3cc(N)ccc3)cc1)cc2,"[-0.697445, 0.524655, -0.404797, 0.041302, -0.294388, 0.511367, -0.601302, -0.139364, -0.027923, 0.072805, -0.076804, 0.062532, -0.1376, -0.136046, 0.067204, 0.078312, -0.284152, 0.305329, -0.731259, -0.245237, -0.079345, -0.210312, -0.136046, -0.1376, -0.055924, -0.196532, 0.372636, 0.087151, 0.087151, 0.131972, 0.131972, 0.101838, 0.101838, 0.118239, 0.113849, 0.127294, 0.353961, 0.353961, 0.123869, 0.107718, 0.106026, 0.113849, 0.118239, 0.135215, 0.141791]"
C1COC2(C1)CC1(CCCO1)CC1(CCCO1)C2,"[-0.147134, 0.081778, -0.40082, 0.330646, -0.214999, -0.317552, 0.330646, -0.214999, -0.147134, 0.081778, -0.40082, -0.317552, 0.330646, -0.214999, -0.147134, 0.081778, -0.40082, -0.317552, 0.084592, 0.084592, 0.051902, 0.051902, 0.093445, 0.093445, 0.104102, 0.104102, 0.093445, 0.093445, 0.084592, 0.084592, 0.051902, 0.051902, 0.104102, 0.104102, 0.093445, 0.093445, 0.084592, 0.084592, 0.051902, 0.051902, 0.104102, 0.104102]"
s1c2c(cccc2)cc1C1([NH2+]CC[NH3+])CCCCC1,"[0.003794, 0.011987, 0.05707, -0.134568, -0.109191, -0.090582, -0.137961, -0.183468, -0.060199, 0.243103, -0.261963, -0.051384, 0.011668, -0.455206, -0.221843, -0.109768, -0.130523, -0.110096, -0.220548, 0.12355, 0.1086, 0.110861, 0.126349, 0.152637, 0.353976, 0.352906, 0.140047, 0.13426, 0.118049, 0.119894, 0.398995, 0.415408, 0.410558, 0.10912, 0.106988, 0.083175, 0.06157, 0.073557, 0.075493, 0.080891, 0.069313, 0.109093, 0.114388]"
COc1ccccc1N(CCC[NH3+])c1nccn1C,"[-0.133983, -0.210337, 0.189317, -0.23429, -0.067441, -0.123518, -0.150125, 0.058349, -0.242074, -0.007065, -0.188434, 0.058286, -0.441474, 0.359161, -0.594124, -0.062956, -0.145173, 0.017181, -0.219344, 0.107931, 0.107931, 0.107931, 0.130233, 0.109041, 0.109686, 0.123095, 0.0731, 0.0731, 0.096315, 0.096315, 0.09343, 0.09343, 0.396058, 0.396058, 0.396058, 0.124929, 0.144529, 0.119624, 0.119624, 0.119624]"
CCC(C)(C)OC(c1ccccc1Cl)C(C)[NH3+],"[-0.319388, -0.154041, 0.378098, -0.42882, -0.42882, -0.347691, 0.100926, -0.042383, -0.12307, -0.09786, -0.079283, -0.162191, 0.1208, -0.123922, 0.184377, -0.392286, -0.47106, 0.100945, 0.100945, 0.100945, 0.076627, 0.076627, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.12164, 0.074272, 0.124209, 0.109833, 0.116372, 0.129435, 0.081004, 0.128766, 0.128766, 0.128766, 0.393087, 0.393087, 0.393087]"
O=c1c2ncn(C3CC(O)C(CO)O3)c2[nH]c2nccn12,"[-0.620907, 0.504564, -0.106107, -0.458008, 0.165381, -0.12937, 0.300384, -0.280258, 0.214739, -0.614038, 0.09412, 0.059969, -0.618157, -0.367073, 0.2774, -0.359372, 0.461209, -0.5778, 0.00283, -0.119711, -0.13784, 0.1255, 0.099089, 0.126867, 0.132479, 0.065544, 0.438096, 0.064116, 0.067789, 0.073493, 0.427829, 0.401462, 0.136429, 0.149352]"
CCOc1ccc(OCC)c(SC(C)(C)C(=O)[O-])c1,"[-0.367841, 0.124167, -0.291278, 0.235662, -0.201884, -0.206525, 0.212454, -0.292372, 0.119995, -0.372112, -0.001802, -0.234866, 0.117683, -0.369128, -0.369128, 0.683624, -0.808535, -0.808836, -0.226071, 0.117183, 0.117183, 0.117183, 0.061185, 0.061185, 0.132027, 0.138313, 0.068131, 0.068131, 0.117183, 0.117183, 0.117183, 0.114971, 0.114971, 0.114971, 0.114971, 0.114971, 0.114971, 0.134896]"
CNC(=O)c1nccc(OC(C)(C)C)c1OC1CC1,"[-0.167774, -0.327083, 0.535516, -0.702948, 0.037836, -0.4549, 0.132855, -0.271981, 0.243958, -0.264848, 0.440077, -0.435792, -0.435792, -0.435792, 0.075617, -0.277, 0.166344, -0.267134, -0.267134, 0.107174, 0.107174, 0.107174, 0.358748, 0.100367, 0.160446, 0.130239, 0.130239, 0.130239, 0.130239, 0.130239, 0.130239, 0.130239, 0.130239, 0.130239, 0.064844, 0.124474, 0.124474, 0.124474, 0.124474]"
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,"[-0.632897, 0.606512, -0.311237, 0.146024, -0.057295, -0.369306, 0.435514, -0.520794, -0.0149, -0.168851, -0.040967, -0.1363, -0.070607, -0.328629, -0.150104, 0.265679, -0.61661, -0.008247, -0.35442, -0.164344, -0.146655, -0.067416, -0.036155, -0.248338, 0.06772, 0.12594, 0.12594, 0.12594, 0.104238, 0.101198, 0.084995, 0.084995, 0.065217, 0.065217, 0.098642, 0.098642, 0.098642, 0.150052, 0.405396, 0.067992, 0.112124, 0.112124, 0.112124, 0.08979, 0.08979, 0.087432, 0.087432, 0.106098, 0.16133, 0.16133]"
BrC(=C)C[N@@+]12C[N@H+]3C[N@@H+](C1)C[N@@H+](C2)C3,"[-0.104775, 0.117756, -0.290513, -0.145664, 0.129816, -0.048162, -0.015473, -0.025484, 0.027446, -0.049311, -0.032326, -0.024399, -0.057229, -0.019553, 0.178398, 0.193295, 0.206351, 0.192615, 0.21402, 0.194655, 0.418657, 0.206181, 0.21809, 0.415406, 0.202823, 0.170167, 0.215401, 0.216689, 0.427674, 0.218873, 0.219355, 0.213427, 0.215792]"
Cc1coc(-c2c(Br)nc(C(=O)[O-])n2C)n1,"[-0.379435, 0.223044, -0.083386, -0.162164, 0.350794, -0.053383, 0.160415, -0.069922, -0.513543, 0.145872, 0.651634, -0.79763, -0.758566, 0.082064, -0.228595, -0.516194, 0.133362, 0.133362, 0.133362, 0.161449, 0.129153, 0.129153, 0.129153]"
CCCc1nnsc1-c1nc(CC[NH3+])cs1,"[-0.328087, -0.060622, -0.183132, 0.167998, -0.153096, -0.230552, 0.196541, -0.101987, 0.158171, -0.405233, 0.242003, -0.219165, 0.070786, -0.447574, -0.278997, 0.118314, 0.102315, 0.102315, 0.102315, 0.066479, 0.066479, 0.098514, 0.098514, 0.119203, 0.119203, 0.090459, 0.090459, 0.397871, 0.397871, 0.397871, 0.204766]"
Clc1cc(C)c(N2C(=S)N(C)OCC2=O)cc1,"[-0.143801, 0.166772, -0.214592, 0.121553, -0.363385, 0.102007, -0.213835, 0.296513, -0.550998, 0.10035, -0.254331, -0.169428, -0.131029, 0.557743, -0.543955, -0.134332, -0.165991, 0.144165, 0.127372, 0.127372, 0.127372, 0.135086, 0.135086, 0.135086, 0.159893, 0.159893, 0.14327, 0.146143]"
COc1ccc(Cn2cccc2C2=NCCO2)cc1,"[-0.129106, -0.251363, 0.264998, -0.229581, -0.115136, 0.039809, -0.077228, 0.050933, -0.060408, -0.213728, -0.194899, -0.031342, 0.395005, -0.613255, 0.007519, 0.049216, -0.269048, -0.115136, -0.229581, 0.106341, 0.106341, 0.106341, 0.130958, 0.11876, 0.092167, 0.092167, 0.122405, 0.138319, 0.13371, 0.082559, 0.082559, 0.079993, 0.079993, 0.11876, 0.130958]"
O=S(=O)(NC(CC(F)(F)F)c1ccc(F)cc1)c1cccnc1,"[-0.622692, 1.216787, -0.650956, -0.557261, 0.173091, -0.415692, 0.811805, -0.266386, -0.259637, -0.271652, 0.005675, -0.111671, -0.22895, 0.29501, -0.173165, -0.226582, -0.10286, -0.163848, -0.018975, -0.1287, 0.13242, -0.384022, 0.116374, 0.36254, 0.078173, 0.161054, 0.174424, 0.12025, 0.147694, 0.145728, 0.130884, 0.145196, 0.145516, 0.106368, 0.11406]"
S(C(F)F)C[C@H]1O[C@H](N2C3=NCN=C(N)[C@@H]3N=C2)[C@H](O)[C@@H]1O,"[-0.177448, 0.397916, -0.209069, -0.214028, -0.208993, 0.142941, -0.354092, 0.235282, -0.210966, 0.345272, -0.54904, 0.194261, -0.651477, 0.456649, -0.671434, -0.01423, -0.482649, 0.220473, 0.114366, -0.577699, 0.127814, -0.587233, 0.102575, 0.13105, 0.144905, 0.074443, 0.072154, 0.069169, 0.075364, 0.373171, 0.357629, 0.156614, 0.127765, 0.088811, 0.40226, 0.061774, 0.435698]"
O=C(N1CCCCC1)C([NH+]1CCCCC1)C([NH+]1CCCCC1)C,"[-0.578711, 0.446722, -0.133318, -0.023377, -0.141298, -0.117862, -0.14231, -0.037514, -0.078431, -0.011073, -0.052974, -0.144301, -0.131568, -0.140506, -0.043714, 0.117447, -0.048417, -0.045578, -0.159018, -0.12791, -0.151714, -0.04378, -0.407099, 0.082633, 0.087159, 0.085952, 0.077665, 0.075476, 0.070204, 0.081981, 0.094657, 0.103992, 0.071603, 0.117642, 0.32918, 0.111745, 0.127049, 0.096892, 0.087227, 0.082475, 0.084887, 0.086522, 0.09644, 0.12516, 0.126376, 0.112466, 0.316291, 0.082435, 0.13923, 0.097041, 0.104508, 0.083971, 0.080278, 0.100784, 0.093691, 0.122034, 0.130329, 0.144476, 0.149184, 0.136666]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](C[NH3+])[C@H]1CO,"[-0.347792, 0.233031, -0.121089, 0.26419, -0.467409, 0.279778, -0.58422, 0.448707, -0.632663, -0.039956, -0.470594, 0.140336, 0.137659, -0.550431, -0.130332, 0.037288, -0.433007, 0.139212, 0.039905, -0.603604, 0.076872, 0.089704, 0.39293, 0.385756, 0.155968, 0.067769, 0.384399, 0.11831, 0.100046, 0.107878, 0.397553, 0.393805, 0.363689, 0.071449, 0.067166, 0.094844, 0.392854]"
Brc1c(NC)c(Br)cc(C=O)c1,"[-0.085665, 0.033487, 0.166396, -0.403713, -0.166286, 0.04082, -0.098363, -0.126543, -0.000236, 0.346136, -0.509468, -0.142964, 0.296462, 0.109391, 0.082704, 0.097263, 0.132591, 0.079901, 0.148087]"
o1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1-c1ccc(OC)cc1,"[-0.077899, -0.316043, 0.317936, 0.067781, -0.335316, 0.107797, 0.069553, -0.564985, 0.119186, -0.630992, 0.107797, -0.610794, 0.151649, -0.614714, -0.535084, 0.39687, -0.064138, -0.06301, -0.225745, 0.290585, -0.221771, -0.135785, -0.225745, -0.06301, 0.098555, 0.066041, 0.070451, 0.070451, 0.446239, 0.056171, 0.383135, 0.066041, 0.435212, 0.059095, 0.436246, 0.121713, 0.144909, 0.111666, 0.111666, 0.111666, 0.144909, 0.121713]"
O=C(NN)C(C#N)(Cc1ccccc1)Cc1ccccc1,"[-0.618248, 0.501523, -0.233438, -0.566937, 0.0105, 0.32078, -0.492141, -0.21808, 0.10939, -0.146029, -0.089523, -0.106682, -0.088485, -0.144192, -0.206323, 0.10006, -0.138584, -0.089806, -0.113911, -0.100503, -0.152449, 0.333, 0.313705, 0.315041, 0.117928, 0.121702, 0.105607, 0.103425, 0.104122, 0.104672, 0.10288, 0.113875, 0.107295, 0.106047, 0.10107, 0.104385, 0.103396, 0.104927]"
CC(C)C1CN(C(C)C)c2cc(C(O)CC[NH3+])ccc2O1,"[-0.362492, 0.064592, -0.360309, 0.146155, -0.110612, -0.236589, 0.209434, -0.395396, -0.388537, 0.070577, -0.223784, 0.000256, 0.232504, -0.648914, -0.233297, 0.06677, -0.445411, -0.149751, -0.208217, 0.17623, -0.289079, 0.106865, 0.106865, 0.106865, 0.058134, 0.106865, 0.106865, 0.106865, 0.051424, 0.093739, 0.093739, 0.052099, 0.11488, 0.11488, 0.11488, 0.11488, 0.11488, 0.11488, 0.12907, 0.032728, 0.425605, 0.101659, 0.101659, 0.087657, 0.087657, 0.398205, 0.398205, 0.398205, 0.110826, 0.134791]"
S1c2c(cccc2)N=C2NC(=O)N(CC[NH3+])C=C12,"[-0.010064, -0.025223, 0.198086, -0.168841, -0.101033, -0.105354, -0.135866, -0.558346, 0.418125, -0.423654, 0.64173, -0.639816, -0.137319, -0.067362, 0.023015, -0.453325, -0.005095, -0.137364, 0.116967, 0.110493, 0.112748, 0.124027, 0.393865, 0.119764, 0.141484, 0.109997, 0.113565, 0.398234, 0.362373, 0.410209, 0.173979]"
C[NH2+]C1CCC(C)(C[NH+]2CCOCC2)OC1(C)C,"[-0.207249, -0.155523, 0.041664, -0.170022, -0.227018, 0.335374, -0.460433, -0.151847, 0.008085, -0.095585, 0.036214, -0.335765, 0.036214, -0.095585, -0.365705, 0.34456, -0.446584, -0.446584, 0.139289, 0.139289, 0.139289, 0.353287, 0.353287, 0.102659, 0.102845, 0.102845, 0.102475, 0.102475, 0.142814, 0.142814, 0.142814, 0.133412, 0.133412, 0.308826, 0.139057, 0.139057, 0.091396, 0.091396, 0.091396, 0.091396, 0.139057, 0.139057, 0.132025, 0.132025, 0.132025, 0.132025, 0.132025, 0.132025]"
CN1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1,"[-0.219395, -0.14685, -0.013097, -0.131139, -0.333326, 0.532196, -0.670945, -0.422991, 0.246977, -0.213107, -0.087742, -0.132641, -0.087742, -0.213107, 0.331215, -0.385066, 0.230885, -0.188889, -0.085326, -0.132641, -0.085326, -0.188889, 0.103238, 0.103238, 0.103238, 0.075127, 0.075127, 0.081018, 0.081018, 0.328844, 0.124046, 0.108583, 0.105661, 0.108583, 0.124046, 0.306602, 0.122875, 0.108583, 0.105661, 0.108583, 0.122875]"
S1CC([NH+](Cc2[nH]nc(CCC)c2)C)CSCC1,"[-0.180321, -0.213591, 0.118243, 0.010138, -0.120773, 0.157449, -0.123655, -0.440343, 0.211815, -0.183158, -0.067581, -0.325136, -0.342609, -0.250311, -0.219625, -0.150556, -0.13662, -0.128007, 0.155978, 0.141648, 0.092109, 0.32535, 0.162263, 0.150983, 0.363058, 0.094166, 0.089788, 0.067397, 0.069234, 0.099835, 0.099969, 0.09821, 0.168639, 0.130941, 0.163704, 0.150965, 0.149009, 0.137432, 0.124202, 0.125604, 0.103714, 0.120445]"
CCC1(CC)COC2(OC1)C(=O)Nc1ccccc12,"[-0.32614, -0.124876, 0.057181, -0.124876, -0.32614, 0.022467, -0.353356, 0.31965, -0.353356, 0.022467, 0.50114, -0.600163, -0.402672, 0.210749, -0.200519, -0.075456, -0.126688, -0.085822, -0.144858, 0.104433, 0.104433, 0.104433, 0.072538, 0.072538, 0.072538, 0.072538, 0.104433, 0.104433, 0.104433, 0.079091, 0.079091, 0.079091, 0.079091, 0.404729, 0.138551, 0.111876, 0.110106, 0.112891]"
Cc1nc2occc2c(C[NH+]2CC[NH2+]CC2)c1F,"[-0.398176, 0.234355, -0.469073, 0.34312, -0.197108, 0.07446, -0.243171, -0.054977, -0.02979, -0.098593, 0.005169, -0.085787, -0.041787, -0.196379, -0.041787, -0.085787, 0.125611, -0.124046, 0.138538, 0.138538, 0.138538, 0.14935, 0.176987, 0.154124, 0.154124, 0.325608, 0.147501, 0.147501, 0.138297, 0.138297, 0.382376, 0.382376, 0.138297, 0.138297, 0.147501, 0.147501]"
COC(=O)C(O)C(O)(c1ccccc1)C(F)(F)F,"[-0.129946, -0.234871, 0.580415, -0.571467, 0.02537, -0.559004, 0.101634, -0.553016, 0.005384, -0.125769, -0.09098, -0.09586, -0.09098, -0.125769, 0.691831, -0.240487, -0.240487, -0.240487, 0.116551, 0.116551, 0.116551, 0.115633, 0.45376, 0.418431, 0.114383, 0.110258, 0.107727, 0.110258, 0.114383]"
COC(=O)C1N=c2ccccc2=C1NC(=O)C1CC1c1ccccc1,"[-0.133139, -0.241966, 0.620205, -0.558595, -0.057977, -0.592533, 0.274265, -0.194016, -0.03626, -0.125826, -0.090689, -0.10107, 0.221819, -0.390526, 0.602136, -0.567717, -0.197947, -0.230176, -0.05062, 0.087377, -0.151076, -0.095982, -0.113414, -0.095982, -0.151076, 0.11913, 0.11913, 0.11913, 0.191594, 0.124865, 0.112631, 0.114544, 0.11275, 0.329439, 0.14296, 0.128133, 0.128133, 0.095403, 0.109973, 0.103493, 0.106008, 0.103493, 0.109973]"
COc1cccc(C(=O)N=c2scc(C)n2CC(=O)NC2CC2)c1,"[-0.128351, -0.246929, 0.269092, -0.237489, -0.054087, -0.143764, -0.013711, 0.589348, -0.649124, -0.547951, 0.311513, 0.062972, -0.31156, 0.233225, -0.398117, -0.071101, -0.159567, 0.58714, -0.690861, -0.420589, 0.135658, -0.256595, -0.254445, -0.24415, 0.105659, 0.105659, 0.105659, 0.130881, 0.114727, 0.112973, 0.198204, 0.14408, 0.14408, 0.14408, 0.144982, 0.144982, 0.361831, 0.06965, 0.118711, 0.118711, 0.118711, 0.118711, 0.137151]"
CS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F,"[-0.566204, 1.236231, -0.686329, -0.686329, -0.213326, -0.050414, -0.15111, 0.166279, -0.096953, -0.277731, 0.325691, -0.387163, 0.964637, -0.24491, -0.24491, -0.24491, 0.224104, 0.224104, 0.224104, 0.156864, 0.15019, 0.178084]"
CCC(CO)[NH2+]C(C)C(=O)c1ccc(Cl)cc1Cl,"[-0.315523, -0.152276, 0.109892, 0.0546, -0.603323, -0.246152, 0.058258, -0.379422, 0.429528, -0.445095, -0.108263, -0.069411, -0.159115, 0.180784, -0.119053, -0.221705, 0.145807, -0.081708, 0.107924, 0.107924, 0.107924, 0.082901, 0.082901, 0.095105, 0.08386, 0.08386, 0.446682, 0.355747, 0.355747, 0.116123, 0.141498, 0.141498, 0.141498, 0.151821, 0.146518, 0.17265]"
O=C1N(c2[nH]nc(-c3ccccc3)c2)N(O)c2c(cccc2)N1,"[-0.624982, 0.629958, -0.193171, 0.258079, -0.153861, -0.405849, 0.170633, 0.040593, -0.131145, -0.09907, -0.103566, -0.096163, -0.131643, -0.374837, 0.100983, -0.525045, 0.011721, 0.183247, -0.187638, -0.077182, -0.109433, -0.145149, -0.428884, 0.351195, 0.115111, 0.109773, 0.106473, 0.109912, 0.10076, 0.168694, 0.420661, 0.142331, 0.114625, 0.115083, 0.132615, 0.405171]"
Cc1ccc(Br)c2c1C1(CC2)OCCO1,"[-0.377568, 0.153644, -0.156474, -0.132518, 0.046638, -0.142069, 0.047663, -0.143277, 0.460002, -0.249427, -0.145476, -0.383067, 0.050603, 0.044686, -0.381181, 0.12153, 0.12246, 0.12634, 0.120561, 0.126685, 0.10764, 0.106818, 0.091848, 0.091675, 0.072054, 0.07188, 0.075161, 0.073166]"
S(SCC(=[NH+]C[C@H]1[C@@H]2C(C)(C)[C@@H](C2)CC1)N)(=O)(=O)O,"[1.208654, -0.069427, -0.285415, 0.517129, -0.327897, -0.016209, -0.016045, -0.060074, 0.175171, -0.387657, -0.380242, -0.029402, -0.215952, -0.143998, -0.153381, -0.600346, -0.58063, -0.563583, -0.598944, 0.214271, 0.203464, 0.359171, 0.081329, 0.103505, 0.066765, 0.061429, 0.110524, 0.108902, 0.107649, 0.104921, 0.104757, 0.106825, 0.056205, 0.086113, 0.084735, 0.067393, 0.072113, 0.074536, 0.069403, 0.372189, 0.393079, 0.518972]"
CCS(=O)(=O)N1CCC([NH+](C)C(C)C)C1Cc1cnn(C)c1,"[-0.296431, -0.275496, 1.197431, -0.635698, -0.651404, -0.352073, -0.013756, -0.2108, 0.050601, -0.029754, -0.259071, 0.200613, -0.392331, -0.397072, 0.092298, -0.219768, -0.000755, -0.067878, -0.421917, 0.236643, -0.260655, -0.154702, 0.114414, 0.135925, 0.114706, 0.168018, 0.170785, 0.102038, 0.091563, 0.107537, 0.120717, 0.109474, 0.229806, 0.155821, 0.156614, 0.155266, 0.094682, 0.131089, 0.139928, 0.128291, 0.128093, 0.142054, 0.117802, 0.08794, 0.113415, 0.117111, 0.151015, 0.123886, 0.138149, 0.135394, 0.180442]"
O=c1n(-c2ccc(OCCC[N@H+]3[C@H](C)CCC3)cc2)nccc1,"[-0.67722, 0.489659, 0.048798, 0.099756, -0.128106, -0.222419, 0.2677, -0.269796, 0.074008, -0.191069, -0.046013, -0.041134, 0.167948, -0.396724, -0.177201, -0.143019, -0.032321, -0.203318, -0.135511, -0.253852, 0.038279, -0.049425, -0.205836, 0.131646, 0.135125, 0.074663, 0.082062, 0.108356, 0.098575, 0.1114, 0.121148, 0.327339, 0.090638, 0.135268, 0.129736, 0.119528, 0.091556, 0.103177, 0.086355, 0.100241, 0.110727, 0.112769, 0.141199, 0.137988, 0.123934, 0.153047, 0.160339]"
Cn1c(=O)c2nc(N3CC[NH2+]CC3)n(C)c2n(C)c1=O,"[-0.200601, -0.174941, 0.498316, -0.636564, -0.097259, -0.516126, 0.374007, -0.244709, -0.053918, -0.028029, -0.18428, -0.028029, -0.053918, -0.038022, -0.228554, 0.204279, -0.105109, -0.220603, 0.59367, -0.648715, 0.124736, 0.124736, 0.124736, 0.09964, 0.09964, 0.117397, 0.117397, 0.371823, 0.371823, 0.117397, 0.117397, 0.09964, 0.09964, 0.133251, 0.133251, 0.133251, 0.134449, 0.134449, 0.134449]"
CC(C)(C)OC(=O)N1CCCC(C(O)c2nccs2)C1,"[-0.430323, 0.452292, -0.430323, -0.430323, -0.358562, 0.694333, -0.680245, -0.224292, -0.019889, -0.145016, -0.158598, -0.051949, 0.180952, -0.606786, 0.134812, -0.435969, 0.039784, -0.220006, 0.072756, -0.040583, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.07715, 0.07715, 0.085384, 0.085384, 0.080042, 0.080042, 0.075329, 0.074099, 0.446299, 0.122734, 0.181699, 0.073851, 0.073851]"
Cc1cc(F)cc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12,"[-0.372809, 0.133916, -0.267068, 0.310417, -0.162722, -0.274047, -0.020846, 0.176714, -0.066115, -0.228928, -0.06947, 0.020089, -0.563237, 1.330552, -0.568941, -0.692755, -0.692755, -0.139353, 0.339866, -0.549855, 0.10147, -0.422584, 0.148059, 0.123664, 0.123664, 0.123664, 0.155201, 0.148802, 0.122662, 0.122662, 0.122662, 0.09718, 0.09718, 0.080837, 0.080837, 0.379348, 0.214517, 0.214517, 0.214517, 0.108488]"
FC1=C(C([O-])=O)C[C@H]([NH3+])[C@@H](NC(=O)C)[C@@H]1OC(CC)CC,"[-0.137941, 0.162384, -0.196409, 0.733316, -0.817141, -0.81784, -0.179677, 0.153084, -0.472322, 0.064056, -0.446674, 0.657266, -0.679366, -0.491462, 0.058859, -0.33429, 0.190962, -0.158797, -0.31518, -0.136389, -0.317218, 0.110636, 0.114531, 0.104347, 0.404231, 0.4001, 0.377543, 0.089598, 0.349081, 0.15915, 0.148582, 0.167328, 0.104836, 0.031073, 0.085386, 0.078959, 0.100911, 0.102808, 0.101297, 0.074691, 0.075245, 0.102354, 0.097918, 0.100175]"
CN(C)c1cc(NS(=O)(=O)c2ccc(N)cc2)cc(N(C)C)n1,"[-0.219471, -0.129614, -0.219471, 0.353878, -0.423748, 0.355487, -0.541273, 1.225744, -0.660086, -0.660086, -0.209613, -0.046808, -0.232029, 0.349073, -0.659678, -0.232029, -0.046808, -0.423748, 0.353878, -0.129614, -0.219471, -0.219471, -0.548884, 0.10358, 0.10358, 0.10358, 0.10358, 0.10358, 0.10358, 0.134887, 0.371591, 0.122693, 0.142943, 0.384124, 0.384124, 0.142943, 0.122693, 0.134887, 0.10358, 0.10358, 0.10358, 0.10358, 0.10358, 0.10358]"
s1c([NH+]=C(N)N)nc(-c2nc(CNC(=O)CSC)ccc2)c1,"[0.083837, 0.328224, -0.43353, 0.707585, -0.669338, -0.697525, -0.43444, 0.152994, 0.213892, -0.437324, 0.242226, -0.058115, -0.383764, 0.604709, -0.733468, -0.304471, -0.081925, -0.3607, -0.19865, -0.014991, -0.175892, -0.2654, 0.399216, 0.348047, 0.434194, 0.412497, 0.428249, 0.095528, 0.110874, 0.351539, 0.129997, 0.176768, 0.13438, 0.162942, 0.142069, 0.145028, 0.121312, 0.13693, 0.186497]"
COc1ccc(Br)cc1C(C)([NH3+])C(=O)[O-],"[-0.140096, -0.191559, 0.226799, -0.213543, -0.110209, 0.089779, -0.150168, -0.158842, -0.078995, 0.195516, -0.410658, -0.477269, 0.644463, -0.761712, -0.762745, 0.110905, 0.110905, 0.110905, 0.140447, 0.136515, 0.127365, 0.133351, 0.133351, 0.133351, 0.387382, 0.387382, 0.387382]"
CC(=O)c1ncc(C(F)(F)F)cc1Br,"[-0.47756, 0.537912, -0.528668, 0.081683, -0.305081, 0.098978, -0.138286, 0.769656, -0.248618, -0.248618, -0.248618, -0.074755, 0.073806, -0.066661, 0.158922, 0.158922, 0.158922, 0.127049, 0.171016]"
s1c(NC(=O)C(=C)C)nnc1-c1c(C)cccc1,"[0.017548, 0.335598, -0.394087, 0.569659, -0.614039, 0.050993, -0.294287, -0.373224, -0.338835, -0.286383, 0.169392, -0.044002, 0.14412, -0.377085, -0.16088, -0.079305, -0.107195, -0.116904, 0.363644, 0.157247, 0.14559, 0.128677, 0.138942, 0.134571, 0.126834, 0.123998, 0.119116, 0.117046, 0.111667, 0.114877, 0.116705]"
Brc1ccc(CCC2(Cn3cncc3)OCCO2)cc1,"[-0.160489, 0.103576, -0.141813, -0.137214, 0.111845, -0.164825, -0.258162, 0.440942, -0.171242, 0.04203, 0.101771, -0.547906, -0.044066, -0.121733, -0.366026, 0.049149, 0.049149, -0.366026, -0.137214, -0.141813, 0.12856, 0.12222, 0.090043, 0.090043, 0.106063, 0.106063, 0.129696, 0.129696, 0.139636, 0.124179, 0.152112, 0.072743, 0.072743, 0.072743, 0.072743, 0.12222, 0.12856]"
CC(=Cc1ccccc1)S(=O)(=O)c1ccccc1,"[-0.350488, -0.045582, -0.099251, 0.109239, -0.146926, -0.091301, -0.104937, -0.091301, -0.146926, 1.075139, -0.660254, -0.660254, -0.11737, -0.081391, -0.086144, -0.057194, -0.086144, -0.081391, 0.13626, 0.13626, 0.13626, 0.134896, 0.116103, 0.108956, 0.108435, 0.108956, 0.116103, 0.126944, 0.124968, 0.116419, 0.124968, 0.126944]"
C1=CC2CC1C1C[NH+](CCC[NH+]3CCOCC3)CC21,"[-0.160735, -0.162504, 0.002217, -0.203474, 0.003115, -0.042928, -0.078127, 0.03754, -0.049456, -0.190773, -0.035849, -0.0048, -0.090677, 0.032407, -0.3382, 0.038347, -0.090676, -0.082969, -0.040853, 0.118542, 0.118881, 0.078664, 0.093054, 0.085008, 0.077792, 0.071512, 0.12197, 0.115711, 0.333448, 0.117784, 0.118211, 0.118203, 0.112124, 0.121425, 0.118308, 0.333929, 0.140677, 0.127793, 0.104646, 0.077115, 0.101682, 0.077651, 0.126383, 0.13578, 0.124162, 0.1161, 0.071839]"
O(c1ccc([C@H]2[C@H]3c4c(cccc4)[C@H]([C@@]4(C[NH2+]CC4)C3)C2)cc1)C,"[-0.261965, 0.253199, -0.24217, -0.117438, 0.040477, -0.024757, -0.035571, 0.036096, 0.043956, -0.15231, -0.115633, -0.110046, -0.151852, -0.066311, 0.110562, -0.063581, -0.18051, 0.008136, -0.213415, -0.210032, -0.183476, -0.130742, -0.22466, -0.126937, 0.12767, 0.112546, 0.062258, 0.07667, 0.110487, 0.104724, 0.104336, 0.109562, 0.077124, 0.107227, 0.114115, 0.365475, 0.37019, 0.099435, 0.102344, 0.101951, 0.090716, 0.090367, 0.086446, 0.081552, 0.082568, 0.099965, 0.127125, 0.112812, 0.100602, 0.100716]"
Clc1cccc2ncc(C[NH+]3CC[NH2+]CC3)n12,"[-0.055162, 0.217988, -0.22152, -0.041179, -0.203945, 0.317769, -0.546343, -0.04349, 0.071086, -0.11668, 0.003706, -0.094427, -0.042359, -0.19572, -0.045163, -0.085368, -0.064306, 0.1617, 0.134043, 0.155482, 0.158517, 0.141122, 0.141122, 0.321918, 0.154075, 0.154075, 0.139131, 0.139131, 0.379192, 0.379192, 0.139131, 0.139131, 0.154075, 0.154075]"
[NH+](=CNc1ccc(-c2nc[nH]c2)cc1)C(CC)(C)C,"[-0.330382, 0.315065, -0.304957, 0.208498, -0.188224, -0.105949, 0.033781, 0.108955, -0.560875, 0.151935, -0.215479, -0.1064, -0.111956, -0.199985, 0.345015, -0.157437, -0.317122, -0.423957, -0.425598, 0.363942, 0.128759, 0.376302, 0.141108, 0.103219, 0.126099, 0.37255, 0.149507, 0.120591, 0.140376, 0.088948, 0.088594, 0.10939, 0.103513, 0.103666, 0.129459, 0.123932, 0.130522, 0.124138, 0.13072, 0.129736]"
COc1ccc(-c2cc(=O)on2-c2ccccc2)cc1,"[-0.133108, -0.228531, 0.28236, -0.223809, -0.079025, -0.013306, 0.183176, -0.417476, 0.610671, -0.654041, -0.238461, -0.01204, 0.127072, -0.158388, -0.077796, -0.097035, -0.077796, -0.158388, -0.079025, -0.223809, 0.109787, 0.109787, 0.109787, 0.140243, 0.122928, 0.211626, 0.128314, 0.115542, 0.113713, 0.115542, 0.128314, 0.122928, 0.140243]"
S=C(N1CC[NH+](Cc2ccccc2)CC1)c1ccc([N+]([O-])=O)cc1,"[-0.608943, 0.24732, -0.01051, -0.070351, -0.057284, -0.002344, -0.096754, 0.062416, -0.144963, -0.091449, -0.096184, -0.090451, -0.149083, -0.068548, -0.041686, 0.051218, -0.113204, -0.095633, 0.045956, 0.596757, -0.425684, -0.42608, -0.095492, -0.111722, 0.126461, 0.128753, 0.14702, 0.132189, 0.331103, 0.129984, 0.13627, 0.118189, 0.110341, 0.109155, 0.107599, 0.12808, 0.141184, 0.13288, 0.114234, 0.116208, 0.146392, 0.145762, 0.146036, 0.144857]"
CC(OC(=O)c1ccc(=O)n(C)c1)c1ccc(Cl)s1,"[-0.406175, 0.236553, -0.302339, 0.610212, -0.618045, -0.177214, 0.00345, -0.272413, 0.512386, -0.680869, 0.016187, -0.237297, 0.064175, -0.042182, -0.147792, -0.190339, 0.046793, -0.072265, 0.05286, 0.130357, 0.130357, 0.130357, 0.077545, 0.126505, 0.157275, 0.133411, 0.133411, 0.133411, 0.147318, 0.146472, 0.157896]"
O=C([O-])C#CC1[NH2+]CCc2c(O)c(Cl)cc(Cl)c21,"[-0.793633, 0.781236, -0.800479, -0.21267, -0.082108, 0.138393, -0.215477, 0.00238, -0.179217, -0.011494, 0.215255, -0.488336, 0.031935, -0.087931, -0.208379, 0.101913, -0.107489, -0.065167, 0.157751, 0.379047, 0.379047, 0.113711, 0.113711, 0.116144, 0.116144, 0.443096, 0.162617]"
Cn1[nH]c(-c2ccncc2)c(C(=O)c2cc3c(s2)CCC3)c1=O,"[-0.238856, -0.034172, -0.204242, 0.231016, 0.07619, -0.159037, 0.108372, -0.418062, 0.108372, -0.159037, -0.335095, 0.4691, -0.599452, -0.126635, -0.143112, 0.035867, 0.009162, 0.029724, -0.148441, -0.103692, -0.148791, 0.470526, -0.62367, 0.127091, 0.127091, 0.127091, 0.380471, 0.147597, 0.100626, 0.100626, 0.147597, 0.142687, 0.092847, 0.092847, 0.074701, 0.074701, 0.083996, 0.083996]"
S(=O)(=O)(N[NH+]=C1[C@H]2[C@@H]3[C@@H](C[C@H](C1)C3)CC2)c1ccc(C)cc1,"[1.151584, -0.563903, -0.57387, -0.43173, -0.098805, 0.360936, -0.088883, -0.015866, 0.00939, -0.19273, 0.056843, -0.288391, -0.210745, -0.155791, -0.142999, -0.162827, -0.069521, -0.147348, 0.19671, -0.395626, -0.146559, -0.063833, 0.357489, 0.36731, 0.125442, 0.075636, 0.057891, 0.067568, 0.083564, 0.069566, 0.180935, 0.128581, 0.09324, 0.090926, 0.077831, 0.062038, 0.072357, 0.095752, 0.143897, 0.140708, 0.134675, 0.130126, 0.13797, 0.1379, 0.142561]"
CC1(CO)COCC[NH+]1Cc1coc(-c2cccc(Cl)c2)n1,"[-0.430639, 0.205229, 0.035758, -0.583341, -0.017989, -0.322686, 0.044827, -0.075795, -0.059486, -0.099617, 0.119606, -0.029817, -0.156641, 0.353014, 0.010161, -0.111106, -0.065407, -0.150783, 0.162209, -0.136834, -0.18642, -0.472565, 0.142464, 0.142464, 0.142464, 0.082434, 0.082434, 0.443108, 0.089137, 0.089137, 0.084054, 0.084054, 0.132248, 0.132248, 0.315949, 0.15081, 0.15081, 0.180211, 0.116445, 0.125921, 0.137698, 0.144231]"
COC(=O)C1=Nc2nnnn2C(c2cccs2)C1C(C)=O,"[-0.129823, -0.234167, 0.546502, -0.509219, 0.20361, -0.360864, 0.389237, -0.347075, -0.107744, -0.125779, 0.032403, 0.095407, -0.054078, -0.145211, -0.118695, -0.183664, 0.072766, -0.240577, 0.555913, -0.489297, -0.510242, 0.119623, 0.128225, 0.118296, 0.163219, 0.148174, 0.136481, 0.173773, 0.173279, 0.155831, 0.181203, 0.162495]"
CC(C)C(Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1,"[-0.362797, 0.079903, -0.362797, 0.040074, -0.252804, 0.261152, -0.233392, -0.027412, -0.133983, -0.080585, -0.085725, 0.353309, -0.542357, 0.448993, -0.429748, -0.207167, 0.368206, -0.499416, 0.235292, -0.177859, -0.018328, -0.139972, 0.112828, -0.407127, 0.11004, 0.11004, 0.11004, 0.068292, 0.11004, 0.11004, 0.11004, 0.124641, 0.150276, 0.124313, 0.12229, 0.133628, 0.179287, 0.135924, 0.130596, 0.134009, 0.098216]"
Br[C@H]1C2(OCCO2)[C@@H]2[C@@H](C(=O)[C@@H]3[C@@H](O)CCC[C@H]23)C1,"[-0.202424, -0.023518, 0.449041, -0.350652, 0.0447, 0.0447, -0.350652, -0.153552, -0.116864, 0.507685, -0.55298, -0.207124, 0.265298, -0.685598, -0.209103, -0.109073, -0.168656, 0.016281, -0.168352, 0.117621, 0.075069, 0.075069, 0.075069, 0.075069, 0.092987, 0.113965, 0.133665, 0.030969, 0.44879, 0.086663, 0.086663, 0.070518, 0.070518, 0.073872, 0.073872, 0.070701, 0.09988, 0.09988]"
S(=O)(=O)(C1CCN(C(=O)c2scc(C)c2)CC1)C,"[1.216395, -0.70604, -0.70604, -0.151845, -0.173338, -0.023765, -0.136982, 0.513615, -0.670924, -0.122036, 0.081792, -0.262867, 0.161234, -0.360941, -0.19464, -0.023765, -0.173338, -0.559491, 0.155971, 0.103707, 0.103707, 0.096624, 0.096624, 0.172305, 0.121799, 0.121799, 0.121799, 0.153164, 0.096624, 0.096624, 0.103707, 0.103707, 0.214937, 0.214937, 0.214937]"
COC(=O)CC(c1oc(C)cc(=O)c1O)c1ccnn1C,"[-0.130071, -0.261759, 0.654237, -0.583382, -0.321833, -0.052338, 0.133944, -0.156245, 0.378126, -0.433471, -0.390614, 0.405791, -0.6368, 0.059769, -0.468944, 0.094804, -0.287291, 0.007878, -0.451525, 0.197738, -0.249032, 0.113183, 0.113183, 0.113183, 0.150676, 0.150676, 0.104808, 0.153044, 0.153044, 0.153044, 0.179895, 0.440461, 0.153492, 0.129072, 0.127753, 0.127753, 0.127753]"
CCN1C(=O)CC2(c3ccccc3)C(=O)c3ccccc3C12O,"[-0.363927, 0.051179, -0.25926, 0.575652, -0.665921, -0.312293, -0.066299, 0.071333, -0.139688, -0.094462, -0.100984, -0.094462, -0.139688, 0.433186, -0.518649, -0.082939, -0.065099, -0.094399, -0.047408, -0.123752, -0.023091, 0.353623, -0.586689, 0.11931, 0.11931, 0.11931, 0.082578, 0.082578, 0.145684, 0.145684, 0.110042, 0.108458, 0.105791, 0.108458, 0.110042, 0.120871, 0.121388, 0.121568, 0.141391, 0.431572]"
O=C1N(C[C@H]2OCCC2)C(N)=N[C@@]1(c1ccccc1)C1CCCCC1,"[-0.556782, 0.481502, -0.226331, -0.090719, 0.195606, -0.380633, 0.070958, -0.1459, -0.190401, 0.539149, -0.68889, -0.671706, 0.106676, 0.059027, -0.136073, -0.099157, -0.110684, -0.099157, -0.136073, -0.008167, -0.1549, -0.118013, -0.128659, -0.118013, -0.1549, 0.105649, 0.105649, 0.039418, 0.059314, 0.059314, 0.084843, 0.084843, 0.089415, 0.089415, 0.386358, 0.386358, 0.103923, 0.107362, 0.104361, 0.107362, 0.103923, 0.062405, 0.071299, 0.071299, 0.066359, 0.066359, 0.065849, 0.065849, 0.066359, 0.066359, 0.071299, 0.071299]"
O=C([O-])C1(C2[NH2+]CCc3cccc(OC(F)F)c32)CCC1,"[-0.755675, 0.667499, -0.787388, -0.033468, 0.092572, -0.229467, 0.013833, -0.19667, 0.089747, -0.183995, -0.05269, -0.246686, 0.244242, -0.323435, 0.593463, -0.234389, -0.234389, -0.114544, -0.175099, -0.121268, -0.175099, 0.100298, 0.344108, 0.344108, 0.09701, 0.09701, 0.10991, 0.10991, 0.117319, 0.110728, 0.145422, 0.088657, 0.086923, 0.086923, 0.075368, 0.075368, 0.086923, 0.086923]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)N)C2(CCCC)C1,"[-0.15115, 0.139024, -0.194731, -0.016739, 0.180787, -0.172725, -0.155806, -0.402291, 0.578251, -0.6749, -0.174752, 0.636402, -0.705831, -0.667121, 0.122354, -0.182214, -0.124919, -0.073656, -0.327138, -0.264445, 0.134735, 0.14785, 0.136267, 0.387049, 0.395438, 0.386246, 0.087026, 0.089547, 0.074735, 0.07251, 0.067235, 0.064437, 0.097436, 0.097734, 0.095242, 0.145195, 0.15292]"
COc1cc(C2(C)CCC[NH2+]C2)cc(OC)c1OC,"[-0.126676, -0.229984, 0.183736, -0.300499, 0.091182, 0.133805, -0.392388, -0.181059, -0.153019, -0.002861, -0.178731, -0.059208, -0.300499, 0.183736, -0.229984, -0.126676, 0.008154, -0.235111, -0.139965, 0.101298, 0.101298, 0.101298, 0.129443, 0.118384, 0.118384, 0.118384, 0.087083, 0.087083, 0.095183, 0.095183, 0.09978, 0.09978, 0.363739, 0.363739, 0.11323, 0.11323, 0.129443, 0.101298, 0.101298, 0.101298, 0.105396, 0.105396, 0.105396]"
COC(=O)c1nc2n(c1Br)CCNC2,"[-0.122283, -0.254884, 0.60225, -0.623729, -0.051497, -0.51851, 0.315596, -0.045409, 0.096077, -0.018779, -0.052064, -0.002551, -0.478923, -0.05943, 0.110308, 0.121321, 0.110464, 0.104672, 0.095697, 0.100672, 0.061922, 0.309941, 0.087902, 0.111234]"
Cn1cc(I)c2c(N)ncnc12,"[-0.219046, 0.017804, -0.095201, -0.067345, -0.055058, -0.217066, 0.490886, -0.635679, -0.599, 0.28599, -0.555634, 0.303255, 0.125534, 0.125534, 0.125534, 0.160543, 0.363366, 0.363366, 0.082219]"
Cc1nccn1CCc1nc2cc(NC(=O)CC(C)C)ccc2n1C,"[-0.424753, 0.356002, -0.608335, -0.049498, -0.135021, -0.016609, -0.011644, -0.239902, 0.339769, -0.584759, 0.159131, -0.248619, 0.211717, -0.44407, 0.620398, -0.733809, -0.314221, 0.152881, -0.366999, -0.366999, -0.181851, -0.162041, 0.071762, -0.027052, -0.221528, 0.146011, 0.146011, 0.146011, 0.125051, 0.151902, 0.094851, 0.094851, 0.12622, 0.12622, 0.148943, 0.371747, 0.117289, 0.117289, 0.04029, 0.106518, 0.106518, 0.106518, 0.106518, 0.106518, 0.106518, 0.118921, 0.131505, 0.127945, 0.127945, 0.127945]"
CC(C)C(C([NH3+])c1ccccc1)[NH+](C)C(C)C1CC1,"[-0.367868, 0.071803, -0.367868, -0.001214, 0.09624, -0.467083, 0.034546, -0.142453, -0.087607, -0.091163, -0.087607, -0.142453, -0.038343, -0.266965, 0.143885, -0.397648, -0.074472, -0.227241, -0.227241, 0.113952, 0.113952, 0.113952, 0.076711, 0.113952, 0.113952, 0.113952, 0.112086, 0.124887, 0.394752, 0.394752, 0.394752, 0.132068, 0.112747, 0.110605, 0.112747, 0.132068, 0.308871, 0.156684, 0.156684, 0.156684, 0.095618, 0.136292, 0.136292, 0.136292, 0.102578, 0.118217, 0.118217, 0.118217, 0.118217]"
COC(=O)C(C)(N)CCCC[NH+]1CCCC1(C)C,"[-0.131172, -0.233955, 0.568813, -0.605148, 0.224091, -0.401285, -0.787813, -0.208379, -0.106283, -0.150625, -0.05601, -0.026742, -0.047313, -0.136205, -0.205387, 0.305863, -0.426374, -0.426374, 0.114217, 0.114217, 0.114217, 0.126119, 0.126119, 0.126119, 0.320024, 0.320024, 0.092494, 0.092494, 0.079906, 0.079906, 0.091063, 0.091063, 0.108392, 0.108392, 0.32218, 0.112216, 0.112216, 0.091354, 0.091354, 0.102499, 0.102499, 0.135202, 0.135202, 0.135202, 0.135202, 0.135202, 0.135202]"
O=C(NN1C(=O)C2(C(c3ccccc3)C1=O)CC[NH+](C)CC2)N,"[-0.712632, 0.742177, -0.39251, -0.088327, 0.483493, -0.530454, 0.02225, -0.215155, 0.091049, -0.150734, -0.090068, -0.103791, -0.084964, -0.149984, 0.525119, -0.537391, -0.201927, -0.027216, 0.035073, -0.249607, -0.0349, -0.202471, -0.754168, 0.365242, 0.164215, 0.125935, 0.109756, 0.109541, 0.109692, 0.117874, 0.111599, 0.120586, 0.098377, 0.122194, 0.345157, 0.147902, 0.142906, 0.142048, 0.101782, 0.128144, 0.12522, 0.12713, 0.4071, 0.404736]"
O=C(NCC1OCC(NC(=O)c2cccs2)C1O)c1ccncc1,"[-0.674456, 0.54975, -0.387832, -0.051536, 0.125807, -0.340371, 0.002653, 0.064968, -0.401929, 0.585517, -0.710959, -0.139135, -0.120734, -0.113572, -0.182117, 0.105313, 0.162213, -0.631483, 0.011383, -0.161628, 0.115098, -0.422803, 0.117221, -0.163352, 0.355253, 0.093854, 0.106714, 0.063517, 0.074986, 0.084953, 0.078878, 0.357197, 0.142338, 0.137362, 0.171819, 0.077887, 0.435152, 0.142747, 0.097651, 0.097503, 0.144176]"
s1c2c(=O)cc(N3CCOCC3)oc2c(-c2ccccc2)c1,"[0.13046, -0.232914, 0.490977, -0.689178, -0.468383, 0.393286, -0.15549, -0.078718, 0.033357, -0.343095, 0.035336, -0.071564, -0.182322, 0.21176, -0.037186, 0.078901, -0.1374, -0.094896, -0.10287, -0.093871, -0.135035, -0.202763, 0.18221, 0.099958, 0.100995, 0.094145, 0.068837, 0.094337, 0.064283, 0.120028, 0.096328, 0.104965, 0.11069, 0.108601, 0.108208, 0.112559, 0.18546]"
COc1ncnc(N(C)C)c1NC(=O)C(C)c1ccc(C)o1,"[-0.126858, -0.191263, 0.386495, -0.560869, 0.295201, -0.516843, 0.294571, -0.014522, -0.223099, -0.223099, -0.075358, -0.394548, 0.573736, -0.668304, -0.122793, -0.338859, 0.176764, -0.245319, -0.288837, 0.284567, -0.407788, -0.227393, 0.106214, 0.106214, 0.106214, 0.091793, 0.111906, 0.111906, 0.111906, 0.111906, 0.111906, 0.111906, 0.331643, 0.112385, 0.123053, 0.123053, 0.123053, 0.157771, 0.157051, 0.134845, 0.134845, 0.134845]"
Cc1cc(C)n(C2C[NH+](Cc3ccc(C[NH+]4CCCC4)s3)C2)n1,"[-0.385265, 0.266571, -0.386745, 0.203155, -0.401995, 0.066523, 0.074733, -0.101212, 0.04017, -0.096153, -0.005685, -0.158166, -0.169674, 0.004904, -0.088269, 0.003412, -0.038232, -0.135946, -0.135946, -0.038232, 0.039967, -0.101212, -0.466202, 0.129119, 0.129119, 0.129119, 0.16304, 0.139391, 0.139391, 0.139391, 0.116808, 0.142649, 0.142649, 0.321534, 0.148849, 0.148849, 0.15311, 0.15311, 0.144459, 0.144459, 0.325278, 0.114205, 0.114205, 0.089265, 0.089265, 0.089265, 0.089265, 0.114205, 0.114205, 0.142649, 0.142649]"
CC1CC1C(=O)Nc1nc2ccccc2nc1N1CCCC1,"[-0.339388, 0.051264, -0.24817, -0.206768, 0.619169, -0.629817, -0.427622, 0.310582, -0.420762, 0.160872, -0.169961, -0.090154, -0.090154, -0.168474, 0.157719, -0.3926, 0.235089, -0.221552, -0.020653, -0.139985, -0.139985, -0.020653, 0.107375, 0.107375, 0.107375, 0.075396, 0.125545, 0.125545, 0.134567, 0.328596, 0.123711, 0.113272, 0.113272, 0.123711, 0.074045, 0.074045, 0.07752, 0.07752, 0.07752, 0.07752, 0.074045, 0.074045]"
Nc1c(Cl)cc(C([NH3+])CO)cc1C(F)(F)F,"[-0.636728, 0.273416, 0.038783, -0.108132, -0.175429, -0.00721, 0.133136, -0.469798, 0.063639, -0.619494, -0.123359, -0.268757, 0.787651, -0.2583, -0.2583, -0.2583, 0.36254, 0.36254, 0.15212, 0.099529, 0.397458, 0.397458, 0.397458, 0.072317, 0.072317, 0.443653, 0.129791]"
S1CCC2([NH+]3CC4(C)C(=O)C(C)(C3)C[NH+]2C4)CC1,"[-0.202665, -0.118587, -0.257534, 0.288506, -0.076156, -0.118816, 0.058164, -0.375898, 0.397943, -0.445834, 0.057327, -0.374611, -0.110571, -0.126701, -0.040418, -0.118792, -0.262632, -0.118597, 0.11428, 0.135602, 0.146668, 0.155801, 0.3617, 0.162709, 0.170617, 0.131498, 0.13798, 0.130204, 0.137466, 0.130232, 0.131062, 0.153666, 0.170738, 0.170646, 0.161237, 0.355469, 0.169079, 0.159154, 0.160164, 0.150675, 0.113633, 0.135593]"
COc1c(Cl)c(OC)c2c(c1OC)C[NH2+]CC2(C)C,"[-0.135101, -0.249605, 0.088253, -0.055963, -0.056895, 0.144558, -0.217557, -0.13871, -0.085853, -0.065433, 0.109518, -0.200547, -0.129316, -0.02758, -0.17704, -0.069734, 0.201472, -0.39578, -0.39578, 0.105388, 0.105388, 0.105388, 0.101422, 0.101422, 0.101422, 0.103633, 0.103633, 0.103633, 0.121331, 0.121331, 0.369445, 0.369445, 0.115127, 0.115127, 0.118993, 0.118993, 0.118993, 0.118993, 0.118993, 0.118993]"
Cc1nn(Cc2ccc(F)cc2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.395184, 0.259588, -0.41147, 0.08146, -0.085331, 0.048677, -0.113836, -0.230465, 0.301337, -0.171423, -0.229445, -0.103822, 0.302064, -0.233277, 0.638543, -0.590797, -0.30062, 0.002192, 0.764108, -0.238638, -0.241954, -0.238413, -0.206075, 0.14015, 0.139661, 0.138478, 0.122996, 0.123122, 0.1218, 0.150756, 0.150691, 0.114284, 0.190844]"
Cc1cc(=O)n2nc(CN3c4ccccc4CCC3C)sc2n1,"[-0.406703, 0.402546, -0.406159, 0.540146, -0.666247, 0.017205, -0.29381, 0.204906, -0.105713, -0.19729, 0.123549, -0.191379, -0.099097, -0.126499, -0.147133, 0.020979, -0.15146, -0.188404, 0.168056, -0.388033, 0.057981, 0.277781, -0.50434, 0.146162, 0.133639, 0.14387, 0.175695, 0.138154, 0.139995, 0.109729, 0.108968, 0.102784, 0.111736, 0.092505, 0.084756, 0.091095, 0.082395, 0.056675, 0.116035, 0.119159, 0.105766]"
COc1ccc(OC)c(CC(Cl)(C#N)C#N)c1,"[-0.12851, -0.248841, 0.244717, -0.214946, -0.20595, 0.183485, -0.216682, -0.135691, 0.028094, -0.236909, 0.186759, -0.080758, 0.270421, -0.377544, 0.270421, -0.377544, -0.265352, 0.103387, 0.103387, 0.103387, 0.130171, 0.129555, 0.105398, 0.105398, 0.105398, 0.149395, 0.149395, 0.119964]"
N#Cc1c(F)ccc(NC(=O)Nc2ccccc2)c1F,"[-0.481393, 0.347008, -0.192745, 0.293567, -0.140409, -0.234575, -0.101965, 0.12134, -0.444186, 0.698469, -0.639251, -0.45474, 0.254082, -0.217574, -0.081828, -0.138665, -0.081828, -0.217574, 0.206273, -0.114477, 0.173321, 0.146345, 0.36369, 0.366569, 0.125795, 0.107144, 0.104669, 0.107144, 0.125795]"
O=C(OC(c1cncc(F)c1)C1CCCCC1)C1COCCO1,"[-0.555023, 0.59131, -0.306904, 0.135658, 0.028715, 0.048032, -0.365822, -0.031989, 0.261027, -0.145313, -0.210889, -0.023424, -0.156709, -0.118574, -0.128151, -0.118574, -0.156709, 0.036386, 0.002563, -0.327779, 0.022797, 0.025075, -0.343013, 0.068443, 0.099369, 0.124847, 0.161847, 0.068858, 0.073642, 0.073642, 0.068169, 0.068169, 0.067302, 0.067302, 0.068169, 0.068169, 0.073642, 0.073642, 0.097781, 0.089489, 0.089489, 0.080558, 0.080558, 0.087113, 0.087113]"
Cc1cc(C(C)CC(=O)[O-])c(Br)s1,"[-0.357969, 0.10878, -0.243605, 0.030327, 0.080023, -0.354036, -0.310869, 0.748599, -0.819782, -0.86773, -0.066349, -0.067592, -0.008979, 0.12978, 0.12978, 0.12978, 0.14223, 0.046453, 0.10902, 0.10902, 0.10902, 0.112049, 0.112049]"
O=C(OC)C1CC(C)(C)N(OC(=O)C)C(C)(C)C1,"[-0.608509, 0.632225, -0.259254, -0.130283, -0.120022, -0.210339, 0.282385, -0.410185, -0.413459, -0.147099, -0.212034, 0.700122, -0.630972, -0.512635, 0.285079, -0.412115, -0.410149, -0.21426, 0.108843, 0.120762, 0.109746, 0.100792, 0.109232, 0.096912, 0.109008, 0.118907, 0.129944, 0.121276, 0.117603, 0.126375, 0.176357, 0.162196, 0.168977, 0.116827, 0.126293, 0.120087, 0.117581, 0.108314, 0.128565, 0.107948, 0.088959]"
CC#CC[NH+](C)CC(c1cccs1)[NH+]1CCOCC1,"[-0.294692, -0.003433, -0.205722, 0.006017, 0.045195, -0.245481, -0.10854, 0.057258, -0.079797, -0.13986, -0.11007, -0.172261, 0.083739, -0.017104, -0.092, 0.052456, -0.322612, 0.052456, -0.092, 0.142745, 0.142745, 0.142745, 0.159432, 0.159432, 0.322996, 0.139753, 0.139753, 0.139753, 0.143167, 0.143167, 0.153588, 0.153867, 0.134825, 0.172385, 0.317744, 0.138186, 0.138186, 0.081403, 0.081403, 0.081403, 0.081403, 0.138186, 0.138186]"
COC(=O)C1[NH2+]CC(C)c2c(Cl)cc(Cl)cc21,"[-0.133936, -0.225219, 0.576905, -0.543265, -0.024769, -0.194461, -0.032723, 0.03412, -0.363212, -0.032128, 0.129445, -0.092751, -0.229996, 0.181497, -0.118119, -0.216556, 0.049834, 0.122237, 0.122237, 0.122237, 0.17576, 0.362841, 0.362841, 0.118087, 0.118087, 0.095959, 0.112738, 0.112738, 0.112738, 0.159937, 0.136897]"
Clc1ccc(C(=O)ON=C(N)COC(=O)C(C)(C)C)cc1,"[-0.134752, 0.170175, -0.158057, -0.070111, -0.081072, 0.588398, -0.590417, -0.153556, -0.469729, 0.423822, -0.63708, -0.035129, -0.250571, 0.596408, -0.59399, 0.140608, -0.378821, -0.379068, -0.374943, -0.071204, -0.158593, 0.147638, 0.132323, 0.381681, 0.378087, 0.122052, 0.113443, 0.116909, 0.109701, 0.122145, 0.119791, 0.112236, 0.116775, 0.127093, 0.119373, 0.118725, 0.130816, 0.148893]"
P([O-])([O-])(=O)c1oc(-c2nc3c(ncnc3N)n2CC(C)(C)C)cc1,"[1.23966, -0.903553, -0.885349, -0.905226, 0.053481, -0.120951, 0.065573, 0.252041, -0.472222, -0.053357, 0.263162, -0.458596, 0.226345, -0.535856, 0.409524, -0.650922, -0.096852, -0.074927, 0.253365, -0.379648, -0.379006, -0.379433, -0.207013, -0.221276, 0.036157, 0.303424, 0.314369, 0.070493, 0.119683, 0.088325, 0.14284, 0.084262, 0.098042, 0.075998, 0.087771, 0.08296, 0.155287, 0.078399, 0.10002, 0.123002]"
O=C(C[NH2+]C1CCC1)n1c(=O)sc2ccccc12,"[-0.47976, 0.563718, -0.173078, -0.203674, 0.160888, -0.200065, -0.12248, -0.200065, -0.205634, 0.461176, -0.477158, -0.001812, -0.019896, -0.121282, -0.091558, -0.087698, -0.16911, 0.143694, 0.169193, 0.169193, 0.359835, 0.359835, 0.086643, 0.101561, 0.101561, 0.079842, 0.079842, 0.101561, 0.101561, 0.138462, 0.120148, 0.119153, 0.1354]"
CS(=O)(=O)N1CC2(C1)CN(S(C)(=O)=O)C2,"[-0.571218, 1.262898, -0.67479, -0.67479, -0.343093, -0.06701, 0.121166, -0.06701, -0.06701, -0.343093, 1.262898, -0.571218, -0.67479, -0.67479, -0.06701, 0.217536, 0.217536, 0.217536, 0.105456, 0.105456, 0.105456, 0.105456, 0.105456, 0.105456, 0.217536, 0.217536, 0.217536, 0.105456, 0.105456]"
O(C(C([NH2+]C(C)(C)C)c1ccc(C)cc1)CO)C,"[-0.280445, 0.092439, 0.042105, -0.292061, 0.392056, -0.426308, -0.425607, -0.431053, 0.021404, -0.130418, -0.155463, 0.1626, -0.377431, -0.152174, -0.138104, 0.071158, -0.621863, -0.133079, 0.07364, 0.103403, 0.345692, 0.33232, 0.134871, 0.135848, 0.13478, 0.120694, 0.133199, 0.139347, 0.137071, 0.141934, 0.135563, 0.119482, 0.113836, 0.118383, 0.121452, 0.121336, 0.115502, 0.129, 0.066632, 0.078594, 0.427277, 0.099402, 0.106976, 0.096009]"
O=C(N1C[C@H](c2nccnc2N)OCC1)COc1cnccc1,"[-0.653139, 0.515191, -0.136001, -0.094487, 0.128394, 0.049503, -0.325796, -0.021171, 0.076122, -0.468352, 0.392475, -0.677072, -0.304635, 0.043026, -0.072813, -0.092216, -0.242634, 0.223595, -0.046479, -0.400342, 0.067873, -0.120064, -0.155337, 0.096244, 0.096244, 0.076897, 0.1019, 0.104053, 0.357347, 0.357347, 0.082441, 0.082441, 0.098722, 0.098722, 0.13433, 0.13433, 0.120149, 0.092971, 0.130245, 0.149978]"
COC1(OC)CC=C(c2ccccc2)C(O)(O)C1,"[-0.120122, -0.361455, 0.463299, -0.361455, -0.120122, -0.254231, -0.079383, -0.101478, 0.072803, -0.14384, -0.09569, -0.10569, -0.09569, -0.14384, 0.572504, -0.665935, -0.665935, -0.374586, 0.096797, 0.096797, 0.096797, 0.096797, 0.096797, 0.096797, 0.118952, 0.118952, 0.11034, 0.106845, 0.106209, 0.106264, 0.106209, 0.106845, 0.433252, 0.433252, 0.126471, 0.126471]"
Clc1ccccc1Cn1ccc(-n2cnnn2)n1,"[-0.117016, 0.101325, -0.158127, -0.074181, -0.100715, -0.125384, 0.010311, -0.090646, 0.201455, -0.045694, -0.290566, 0.227906, 0.120435, 0.109278, -0.324769, -0.108952, -0.158625, -0.457896, 0.135667, 0.120019, 0.115052, 0.12631, 0.120237, 0.120237, 0.15591, 0.185558, 0.202872]"
NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1,"[-0.716126, 0.646929, -0.709037, -0.089593, -0.252067, 0.597334, -0.584181, 0.038214, -0.238373, 0.254361, -0.435462, 0.180456, -0.163291, -0.098173, -0.094403, -0.132842, -0.012762, -0.021372, -0.17329, -0.115675, -0.115675, -0.17329, 0.40133, 0.40133, 0.132276, 0.132276, 0.127162, 0.127162, 0.130829, 0.113447, 0.115356, 0.128795, 0.079581, 0.079581, 0.070008, 0.070008, 0.070008, 0.070008, 0.079581, 0.079581]"
CC1(C)COCCN1C(=O)N(CC(=O)[O-])C1CC1,"[-0.411521, 0.291859, -0.411521, -0.015762, -0.333683, 0.043941, -0.072345, -0.245745, 0.605258, -0.639235, -0.273758, -0.16343, 0.72251, -0.847913, -0.805323, 0.104801, -0.255937, -0.255937, 0.121821, 0.121821, 0.121821, 0.121821, 0.121821, 0.121821, 0.080654, 0.080654, 0.078051, 0.078051, 0.091075, 0.091075, 0.093894, 0.093894, 0.066608, 0.119715, 0.119715, 0.119715, 0.119715]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)C2(OCCO2)CC1,"[1.164329, -0.678981, -0.684938, -0.138956, -0.015833, -0.169724, 0.175526, -0.38106, -0.086189, 0.609179, -0.658967, -0.763444, 0.722178, -0.69057, -0.705588, -0.103232, 0.407476, -0.352859, 0.038305, 0.043495, -0.364973, -0.234739, -0.302202, 0.130087, 0.132612, 0.127667, 0.133436, 0.398394, 0.361439, 0.408722, 0.384339, 0.138476, 0.070521, 0.095318, 0.079555, 0.080432, 0.122707, 0.143392, 0.163133, 0.201537]"
Cc1nnc(C[NH2+]C(CN2CCc3ccccc3C2)C(C)(C)C)o1,"[-0.455556, 0.490086, -0.387059, -0.326992, 0.364278, -0.118469, -0.215824, 0.057522, -0.100197, -0.182673, -0.031863, -0.186625, 0.064578, -0.157793, -0.111394, -0.11318, -0.159538, 0.034526, -0.068295, 0.218381, -0.394591, -0.394591, -0.394591, -0.222795, 0.17295, 0.17295, 0.17295, 0.172813, 0.172813, 0.341726, 0.341726, 0.096738, 0.091457, 0.091457, 0.066955, 0.066955, 0.091876, 0.091876, 0.107762, 0.102734, 0.105845, 0.114365, 0.071184, 0.071184, 0.119371, 0.119371, 0.119371, 0.119371, 0.119371, 0.119371, 0.119371, 0.119371, 0.119371]"
COC(=O)c1cnc(OC(C)C)nc1C(F)(F)F,"[-0.128968, -0.238905, 0.593689, -0.576008, -0.191516, 0.19568, -0.450241, 0.604952, -0.285454, 0.305802, -0.407915, -0.402186, -0.468311, 0.135405, 0.739154, -0.234958, -0.237235, -0.243914, 0.11595, 0.11595, 0.11595, 0.131775, 0.051842, 0.126577, 0.126577, 0.126577, 0.126577, 0.126577, 0.126577]"
F[C@]1(c2ccccc2)c2c(cccc2)[C@H]2[N@@H+](C1)CCC2,"[-0.205271, 0.269023, -0.006936, -0.132501, -0.090026, -0.10353, -0.08923, -0.128728, -0.069389, 0.025535, -0.144338, -0.084131, -0.098011, -0.104555, 0.099737, -0.01117, -0.155571, -0.030997, -0.144276, -0.175852, 0.114059, 0.109918, 0.109134, 0.110609, 0.114151, 0.122204, 0.114182, 0.113562, 0.109767, 0.111038, 0.354172, 0.145888, 0.138652, 0.105139, 0.117317, 0.102944, 0.089282, 0.089021, 0.10918]"
COc1ccc(Cl)cc1C1(C[NH3+])OCCCO1,"[-0.138347, -0.198298, 0.23847, -0.213758, -0.129756, 0.129506, -0.155531, -0.168436, -0.145735, 0.401242, -0.06894, -0.413869, -0.360511, 0.085427, -0.218897, 0.085427, -0.360511, 0.108502, 0.108502, 0.108502, 0.139184, 0.140765, 0.133258, 0.126371, 0.126371, 0.39013, 0.39013, 0.39013, 0.06681, 0.06681, 0.101716, 0.101716, 0.06681, 0.06681]"
CCS(=O)(=O)N1CC2CCCC(O)(c3nccn3C)C2C1,"[-0.295907, -0.277906, 1.196811, -0.660472, -0.660472, -0.324065, -0.042104, 0.006987, -0.148838, -0.116821, -0.203906, 0.272129, -0.61738, 0.1807, -0.535028, -0.061655, -0.13562, 0.062194, -0.239661, -0.113502, -0.031747, 0.120281, 0.120281, 0.120281, 0.168572, 0.168572, 0.081667, 0.081667, 0.065014, 0.076356, 0.076356, 0.070786, 0.070786, 0.099237, 0.099237, 0.404634, 0.126369, 0.14682, 0.131182, 0.131182, 0.131182, 0.090859, 0.082474, 0.082474]"
Cc1cc(N2CC=C(c3ccc(F)cc3)CC2)n2nccc2n1,"[-0.404317, 0.383655, -0.421467, 0.299696, -0.089427, 0.000821, -0.195463, 0.051333, 0.03498, -0.108495, -0.234118, 0.292057, -0.173903, -0.233655, -0.107545, -0.179902, -0.021446, 0.054298, -0.371455, 0.027003, -0.358701, 0.308028, -0.592339, 0.13302, 0.13302, 0.13302, 0.153635, 0.079807, 0.079807, 0.122275, 0.115044, 0.147743, 0.147743, 0.115044, 0.102235, 0.102235, 0.089792, 0.089792, 0.132921, 0.163226]"
O=C1O[C@H]2[C@@H](C1=C)C[C@H]1O[C@@]1(CC[C@@H](O)C)[C@@H](C)C2,"[-0.636841, 0.603901, -0.320457, 0.190431, -0.057256, -0.036819, -0.247374, -0.191476, 0.086382, -0.38638, 0.216669, -0.206708, -0.201839, 0.31209, -0.675413, -0.400353, 0.002447, -0.348549, -0.228044, 0.067246, 0.099513, 0.153189, 0.164465, 0.103348, 0.096324, 0.08614, 0.08701, 0.089453, 0.085301, 0.082833, 0.021038, 0.4303, 0.119173, 0.11549, 0.115557, 0.075033, 0.11357, 0.109011, 0.10994, 0.097027, 0.104628]"
CC(C)Cc1nc2sc(C#N)c(N)n2c(=O)c1C#N,"[-0.36985, 0.14684, -0.368331, -0.25517, 0.346754, -0.458383, 0.308551, 0.132193, -0.259886, 0.354335, -0.527739, 0.426652, -0.59699, -0.1746, 0.535358, -0.539078, -0.260815, 0.352771, -0.511023, 0.108682, 0.108682, 0.108682, 0.045415, 0.108682, 0.108682, 0.108682, 0.116675, 0.116675, 0.393778, 0.393778]"
Cc1cnc(C2[NH2+]CCCC2NC(=O)OC(C)(C)C)n1C,"[-0.390507, 0.146474, -0.11159, -0.487335, 0.195068, 0.020991, -0.222735, -0.001113, -0.146499, -0.18446, 0.135073, -0.511041, 0.747458, -0.707452, -0.357723, 0.456954, -0.433304, -0.422267, -0.437313, -0.010918, -0.230806, 0.146817, 0.129062, 0.124144, 0.127875, 0.133745, 0.38568, 0.37962, 0.107126, 0.077471, 0.096364, 0.086894, 0.097401, 0.105246, 0.075471, 0.377653, 0.133799, 0.112714, 0.123656, 0.11211, 0.125745, 0.123172, 0.131905, 0.121992, 0.126615, 0.138666, 0.115749, 0.136354]"
COc1ccc(CN2C(=O)CCC2Sc2ccccc2)cc1OC,"[-0.134154, -0.194808, 0.137686, -0.216836, -0.155996, 0.079273, -0.040654, -0.168393, 0.561197, -0.6573, -0.268746, -0.162405, 0.112854, -0.223641, 0.074447, -0.139268, -0.087512, -0.102535, -0.087512, -0.139268, -0.269479, 0.156948, -0.240806, -0.126765, 0.101032, 0.101032, 0.101032, 0.131436, 0.101428, 0.096786, 0.096786, 0.131368, 0.131368, 0.102007, 0.102007, 0.093132, 0.118369, 0.112239, 0.10918, 0.112239, 0.118369, 0.130764, 0.101032, 0.101032, 0.101032]"
Cc1ccc(Cl)c(Oc2ncccc2C(=O)[O-])c1,"[-0.375764, 0.181909, -0.160293, -0.141914, 0.037525, -0.119434, 0.202799, -0.291154, 0.41348, -0.459595, 0.122434, -0.168847, -0.022109, -0.192253, 0.715867, -0.831166, -0.786072, -0.251387, 0.121997, 0.121997, 0.121997, 0.121909, 0.13862, 0.098415, 0.131189, 0.126443, 0.143409]"
CCOC(=O)c1c(O)n(-c2ccc(OC)cc2)c(=O)c2nnsc12,"[-0.373829, 0.132009, -0.285158, 0.6286, -0.611754, -0.30557, 0.497232, -0.4541, -0.225519, 0.107809, -0.128058, -0.210035, 0.277488, -0.231882, -0.134537, -0.210035, -0.128058, 0.522582, -0.59545, -0.058017, -0.118085, -0.211001, 0.186246, 0.04922, 0.120589, 0.120589, 0.120589, 0.073355, 0.073355, 0.453569, 0.150938, 0.142401, 0.110394, 0.110394, 0.110394, 0.142401, 0.150938]"
CC(C)(C)OC(=O)N1CC2(CNC(=O)C2c2ccccc2)C1,"[-0.430762, 0.454318, -0.430762, -0.430762, -0.352554, 0.70774, -0.675353, -0.269959, -0.074211, 0.104884, -0.027977, -0.397515, 0.57322, -0.718513, -0.202602, 0.086908, -0.148786, -0.088876, -0.109389, -0.088876, -0.148786, -0.074211, 0.126035, 0.126035, 0.126035, 0.126035, 0.126035, 0.126035, 0.126035, 0.126035, 0.126035, 0.094063, 0.094063, 0.084643, 0.084643, 0.387801, 0.121205, 0.11266, 0.109938, 0.108759, 0.109938, 0.11266, 0.094063, 0.094063]"
O=C1/C(=C\[C@H]2[N+](C)(C)CCC2)c2c(cccc2)CC1,"[-0.538819, 0.506318, -0.063639, -0.132188, 0.071769, 0.206125, -0.285097, -0.276088, -0.071054, -0.139167, -0.172645, 0.011524, 0.068569, -0.156113, -0.088682, -0.107045, -0.131376, -0.153007, -0.269277, 0.138216, 0.10021, 0.1572, 0.148496, 0.150707, 0.153743, 0.153798, 0.153857, 0.125657, 0.127609, 0.091087, 0.098939, 0.109524, 0.100392, 0.114616, 0.106006, 0.110216, 0.116234, 0.101843, 0.092693, 0.136162, 0.132688]"
CCN(CC)C(=O)CSc1cc(C(C)C)nc(C(C)C)n1,"[-0.351598, 0.017922, -0.136755, 0.029498, -0.353226, 0.526929, -0.705694, -0.279187, -0.049321, 0.255181, -0.298297, 0.292696, 0.056925, -0.351468, -0.347744, -0.427359, 0.401805, 0.033155, -0.349646, -0.349731, -0.468871, 0.111923, 0.111923, 0.111923, 0.077297, 0.077297, 0.077297, 0.077297, 0.111923, 0.111923, 0.111923, 0.150725, 0.150725, 0.153802, 0.06343, 0.106511, 0.106511, 0.106511, 0.106511, 0.106511, 0.106511, 0.069564, 0.107791, 0.107791, 0.107791, 0.107791, 0.107791, 0.107791]"
CCOC(=O)C12CC[NH2+]C1CCN2C(=O)OC(C)(C)C,"[-0.364239, 0.125308, -0.263115, 0.550004, -0.565864, 0.069184, -0.221147, 0.009373, -0.219662, 0.124226, -0.1974, 0.005077, -0.276611, 0.699666, -0.643948, -0.355755, 0.453005, -0.430208, -0.430208, -0.430208, 0.119915, 0.119915, 0.119915, 0.074371, 0.074371, 0.11545, 0.11545, 0.111515, 0.111515, 0.376993, 0.376993, 0.121741, 0.117137, 0.117137, 0.077273, 0.077273, 0.126173, 0.126173, 0.126173, 0.126173, 0.126173, 0.126173, 0.126173, 0.126173, 0.126173]"
Cc1nc(Cl)c2c(n1)N(CC(N)=O)C(=O)CO2,"[-0.437424, 0.499786, -0.511451, 0.246447, -0.079532, 0.023257, 0.293462, -0.473323, -0.157755, -0.166963, 0.643484, -0.698696, -0.700145, 0.537268, -0.560262, -0.090603, -0.18542, 0.146434, 0.146434, 0.146434, 0.145957, 0.145957, 0.397203, 0.397203, 0.146124, 0.146124]"
CCC(C)(C)C(=O)NC1COc2c(cccc2OC)C1,"[-0.316822, -0.121957, 0.112605, -0.384683, -0.371639, 0.542296, -0.708207, -0.4269, 0.126438, 0.011615, -0.274822, 0.091456, 0.017501, -0.177062, -0.100077, -0.241619, 0.161363, -0.242797, -0.122071, -0.217696, 0.104377, 0.104377, 0.104377, 0.076429, 0.076429, 0.116768, 0.116768, 0.116768, 0.116768, 0.116768, 0.116768, 0.343015, 0.074156, 0.089477, 0.089477, 0.113452, 0.109504, 0.128953, 0.106514, 0.106514, 0.106514, 0.104452, 0.104452]"
Cn1c(=O)[nH]c2c3c(sc2c1=O)CC(C)(C)OC3,"[-0.206696, -0.168573, 0.661494, -0.684893, -0.394828, 0.226, -0.097774, 0.052336, 0.074931, -0.274247, 0.528516, -0.634481, -0.257998, 0.393652, -0.433569, -0.433569, -0.372873, 0.058216, 0.126609, 0.126609, 0.126609, 0.392057, 0.126784, 0.126784, 0.1273, 0.1273, 0.1273, 0.1273, 0.1273, 0.1273, 0.087551, 0.087551]"
O=c1c2c(nc3n1CCC3)sc1c(Br)c(O)ccc21,"[-0.634373, 0.520405, -0.20544, 0.205799, -0.512324, 0.406736, -0.137508, -0.014434, -0.127232, -0.226835, 0.023928, -0.023149, -0.063115, -0.080047, 0.304486, -0.533407, -0.230761, -0.096023, 0.042148, 0.093955, 0.093955, 0.095922, 0.095922, 0.129069, 0.129069, 0.470191, 0.155667, 0.117398]"
[O-]C(=O)c1c(=O)cc(C(OC(=O)CC(C)C)c2ccccc2)[nH]c1O,"[-0.71376, 0.709788, -0.633556, -0.466763, 0.495206, -0.707416, -0.390027, 0.240271, 0.092844, -0.285136, 0.66537, -0.607508, -0.329584, 0.150488, -0.371084, -0.364486, 0.0277, -0.142084, -0.092907, -0.101883, -0.086775, -0.130068, -0.382, 0.573222, -0.685459, 0.148995, 0.104624, 0.135677, 0.128469, 0.044625, 0.110304, 0.111938, 0.097362, 0.107217, 0.107213, 0.105178, 0.125926, 0.109068, 0.107979, 0.11174, 0.111752, 0.350366, 0.417176]"
CCC1(C(=O)N(CCC(=O)[O-])C(C)(C)C)CC[NH2+]C1,"[-0.331997, -0.130535, 0.012896, 0.476221, -0.603278, -0.227886, -0.007761, -0.323042, 0.75049, -0.863992, -0.800302, 0.366698, -0.414449, -0.414449, -0.414449, -0.206582, 0.010395, -0.176926, -0.052449, 0.113418, 0.113418, 0.113418, 0.083087, 0.083087, 0.076195, 0.076195, 0.119607, 0.119607, 0.119886, 0.119886, 0.119886, 0.119886, 0.119886, 0.119886, 0.119886, 0.119886, 0.119886, 0.104859, 0.104859, 0.107229, 0.107229, 0.362011, 0.362011, 0.113096, 0.113096]"
Cc1cc(C)c(C(O)C2CCC[NH2+]C2)c(C)c1Br,"[-0.370452, 0.127127, -0.223013, 0.128917, -0.378045, -0.098689, 0.209673, -0.627752, -0.073024, -0.156671, -0.147487, -0.001853, -0.189791, -0.011303, 0.096268, -0.379581, -0.025947, -0.124329, 0.121329, 0.121329, 0.121329, 0.117606, 0.121272, 0.121272, 0.121272, 0.040885, 0.437394, 0.093185, 0.078887, 0.078887, 0.090377, 0.090377, 0.102943, 0.102943, 0.363325, 0.363325, 0.097795, 0.097795, 0.12081, 0.12081, 0.12081]"
N#CCC1[NH2+]CCc2ccc(Br)c(Cl)c21,"[-0.554342, 0.396021, -0.272395, 0.156249, -0.219582, 0.009741, -0.208257, 0.089409, -0.136452, -0.107558, 0.039372, -0.10797, 0.065516, -0.064013, -0.067752, 0.186971, 0.186971, 0.132328, 0.367177, 0.367177, 0.111626, 0.111626, 0.121044, 0.121044, 0.133858, 0.142192]"
Cc1cc(I)cc(CC(=O)[O-])c1,"[-0.37441, 0.189781, -0.215106, 0.084114, -0.132945, -0.214123, 0.160596, -0.322991, 0.753155, -0.837377, -0.842602, -0.224881, 0.122071, 0.122071, 0.122071, 0.126631, 0.126905, 0.119524, 0.119524, 0.117992]"
CCN(CC)C(=O)[C@H]1C(=O)N(CCO)[C@@]2(C)C[C@@H]1c1ccccc1O2,"[-0.35738, 0.022984, -0.156284, 0.022984, -0.35738, 0.502268, -0.613124, -0.261932, 0.542286, -0.634327, -0.248326, -0.05557, 0.104643, -0.591675, 0.43599, -0.44742, -0.283305, 0.020003, -0.060738, -0.116297, -0.132821, -0.082788, -0.212362, 0.230432, -0.331932, 0.114332, 0.114332, 0.114332, 0.084402, 0.084402, 0.084402, 0.084402, 0.114332, 0.114332, 0.114332, 0.130906, 0.098374, 0.098374, 0.065274, 0.065274, 0.354841, 0.14068, 0.14068, 0.14068, 0.126193, 0.126193, 0.085402, 0.113703, 0.107619, 0.110764, 0.133513]"
CC1(C)CN(c2ccc3nnc(C(F)(F)F)n3n2)C1(C)C,"[-0.378359, 0.159601, -0.378359, -0.084261, -0.179348, 0.331062, -0.167943, -0.106321, 0.232271, -0.360537, -0.27921, -0.015681, 0.753093, -0.2425, -0.2425, -0.2425, 0.168617, -0.381557, 0.270985, -0.412147, -0.412147, 0.114067, 0.114067, 0.114067, 0.114067, 0.114067, 0.114067, 0.09339, 0.09339, 0.155065, 0.177893, 0.127268, 0.127268, 0.127268, 0.127268, 0.127268, 0.127268]"
CCOC(=O)CC1(NC(=O)C2CC([NH3+])C[NH2+]2)CCCCC1,"[-0.365117, 0.120309, -0.292293, 0.670959, -0.62426, -0.374981, 0.313491, -0.451306, 0.501552, -0.573368, 0.024638, -0.250509, 0.189562, -0.482565, -0.085566, -0.19381, -0.213721, -0.118392, -0.126849, -0.118392, -0.213721, 0.119313, 0.119313, 0.119313, 0.071474, 0.071474, 0.136676, 0.136676, 0.36745, 0.151264, 0.139085, 0.139085, 0.113574, 0.387537, 0.387537, 0.387537, 0.147337, 0.147337, 0.363154, 0.363154, 0.092203, 0.092203, 0.071283, 0.071283, 0.071052, 0.071052, 0.071283, 0.071283, 0.092203, 0.092203]"
O=C1N(CC)c2c(cccc2)C12C(C#N)=C(N)Oc1n[nH]c(C(C)C)c12,"[-0.603325, 0.479086, -0.172295, 0.03895, -0.355852, 0.129662, -0.04827, -0.100303, -0.120372, -0.078399, -0.184639, 0.041536, -0.308638, 0.368794, -0.605469, 0.482224, -0.640527, -0.221951, 0.31041, -0.459245, -0.117451, 0.152268, 0.076868, -0.35879, -0.366359, -0.230933, 0.090718, 0.088794, 0.126005, 0.115114, 0.112624, 0.118851, 0.108439, 0.112028, 0.127301, 0.391812, 0.408829, 0.356975, 0.053722, 0.106819, 0.114836, 0.115948, 0.115412, 0.119858, 0.108935]"
CCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N,"[-0.363805, 0.122315, -0.284292, 0.624666, -0.579756, -0.188198, -0.145059, -0.024623, -0.058086, 0.230382, -0.177563, -0.137248, 0.063309, -0.130088, 0.045173, -0.097041, -0.706255, 0.552867, -0.710276, 0.118958, 0.118958, 0.118958, 0.073626, 0.073626, 0.146032, 0.146032, 0.086442, 0.086442, 0.125799, 0.136756, 0.365976, 0.365976]"
Cn1nc(Br)c2c(=O)n(CC(=O)C(C)(C)C)cnc12,"[-0.245494, 0.178875, -0.389979, 0.190575, -0.051163, -0.279926, 0.547762, -0.608821, -0.11438, -0.173966, 0.454988, -0.493151, 0.162226, -0.385226, -0.381551, -0.378111, 0.240557, -0.479498, 0.27937, 0.137715, 0.141151, 0.130685, 0.132973, 0.171095, 0.117127, 0.126077, 0.11941, 0.12017, 0.106856, 0.115233, 0.11554, 0.130387, 0.120234, 0.142257]"
Cn1nc(C(F)(F)F)c(C(=O)NCc2ccccc2)c1Cl,"[-0.26786, 0.20881, -0.315422, -0.030602, 0.776414, -0.250583, -0.250583, -0.250583, -0.205676, 0.575264, -0.637791, -0.386443, -0.007692, 0.067582, -0.146772, -0.093057, -0.105204, -0.093057, -0.146772, 0.130819, 0.004456, 0.146978, 0.146978, 0.146978, 0.253459, 0.086049, 0.086049, 0.116234, 0.108103, 0.109585, 0.108103, 0.116234]"
S=C(Nc1scc(-c2oc(CNC(=O)C)cc2)n1)N,"[-0.683035, 0.523094, -0.367536, 0.339604, 0.054351, -0.287368, 0.149717, 0.160713, -0.192131, 0.194952, -0.046314, -0.411193, 0.66751, -0.755889, -0.487747, -0.237312, -0.225032, -0.497541, -0.605521, 0.391787, 0.178366, 0.093982, 0.108917, 0.343163, 0.155152, 0.165663, 0.160254, 0.161251, 0.146743, 0.399205, 0.402195]"
Cc1nc2ccc(S(=O)(=O)NCC3=CCCN(C)C3)cc2s1,"[-0.408203, 0.322562, -0.47204, 0.207641, -0.143431, -0.08182, -0.121559, 1.213572, -0.65015, -0.65015, -0.545052, 0.014334, 0.034354, -0.146531, -0.142839, -0.025776, -0.223015, -0.232724, -0.063056, -0.108866, -0.004303, -0.009345, 0.156523, 0.156523, 0.156523, 0.146333, 0.130779, 0.35792, 0.074505, 0.074505, 0.100687, 0.085837, 0.085837, 0.061982, 0.061982, 0.096837, 0.096837, 0.096837, 0.072566, 0.072566, 0.150819]"
COC(=O)c1c(Br)ccc(OC)c1OC(C)=O,"[-0.130688, -0.247163, 0.617269, -0.5626, -0.188563, 0.080821, -0.108284, -0.112691, -0.183731, 0.169436, -0.196796, -0.134704, 0.145159, -0.29168, 0.727449, -0.517834, -0.592204, 0.119419, 0.119419, 0.119419, 0.144092, 0.151839, 0.112393, 0.112393, 0.112393, 0.17848, 0.17848, 0.17848]"
CCC1CN(C(=O)NCCC(=O)OC)c2ccccc2S1,"[-0.320556, -0.102606, 0.007176, -0.069485, -0.279122, 0.649557, -0.700621, -0.439406, 0.067637, -0.33209, 0.666964, -0.614697, -0.270462, -0.126548, 0.137176, -0.175025, -0.105216, -0.099235, -0.138776, -0.012061, -0.138561, 0.104147, 0.104147, 0.104147, 0.081479, 0.081479, 0.084166, 0.108493, 0.108493, 0.364034, 0.076383, 0.076383, 0.146359, 0.146359, 0.111672, 0.111672, 0.111672, 0.131139, 0.109427, 0.112321, 0.121984]"
Cn1nc(C(=O)[O-])cc1CCOc1cccc2cccnc12,"[-0.258423, 0.200853, -0.45046, 0.030251, 0.686925, -0.830742, -0.810929, -0.301496, 0.141978, -0.211059, 0.077776, -0.263406, 0.194896, -0.238975, -0.062912, -0.127798, 0.044683, -0.127798, -0.147408, 0.11973, -0.436109, 0.112817, 0.134336, 0.134336, 0.134336, 0.155764, 0.114567, 0.114567, 0.07823, 0.07823, 0.135649, 0.116609, 0.120716, 0.120716, 0.12856, 0.090987]"
CCNc1nc(NCC)nc(N(C)n2cnnc2)n1,"[-0.356488, 0.093535, -0.391923, 0.593904, -0.724209, 0.593904, -0.391923, 0.093535, -0.356488, -0.612345, 0.502507, -0.070106, -0.254328, 0.081139, 0.094028, -0.362741, -0.362741, 0.094028, -0.612345, 0.11391, 0.11391, 0.11391, 0.058787, 0.058787, 0.343944, 0.343944, 0.058787, 0.058787, 0.11391, 0.11391, 0.11391, 0.126344, 0.126344, 0.126344, 0.181763, 0.181763]"
S=C1NC(=O)C(CC(C)C)(CCC=C)C(=O)N1,"[-0.583809, 0.484787, -0.416121, 0.584217, -0.533656, -0.103885, -0.186177, 0.1213, -0.362651, -0.362651, -0.15177, -0.13285, -0.023761, -0.361077, 0.584217, -0.533656, -0.416121, 0.394672, 0.09866, 0.09866, 0.045148, 0.103886, 0.103886, 0.103886, 0.103886, 0.103886, 0.103886, 0.099124, 0.099124, 0.085654, 0.085654, 0.095564, 0.136709, 0.136709, 0.394672]"
CC(c1ccccc1)c1ncc(-c2cccnc2)o1,"[-0.339288, -0.062286, 0.081454, -0.144928, -0.093717, -0.111388, -0.090699, -0.159555, 0.400968, -0.480774, -0.078488, 0.14519, -0.012424, -0.070508, -0.136255, 0.097882, -0.417539, 0.076441, -0.214355, 0.119738, 0.110861, 0.116921, 0.107242, 0.101329, 0.108922, 0.107812, 0.105425, 0.113071, 0.158273, 0.129374, 0.133571, 0.09336, 0.10437]"
C=CCn1c(=NC(=O)CC)n(CC=C)c2ccccc12,"[-0.334554, -0.057194, -0.014053, -0.118753, 0.443683, -0.660926, 0.642612, -0.69439, -0.219573, -0.301846, -0.118753, -0.014053, -0.057194, -0.334554, 0.090524, -0.172868, -0.10193, -0.10193, -0.172868, 0.090524, 0.142324, 0.142324, 0.107145, 0.104952, 0.104952, 0.101008, 0.101008, 0.104442, 0.104442, 0.104442, 0.104952, 0.104952, 0.107145, 0.142324, 0.142324, 0.132192, 0.112487, 0.112487, 0.132192]"
Nc1ccccc1Cn1ccnc1Cc1ccc2ccccc2n1,"[-0.688253, 0.2553, -0.232187, -0.088956, -0.157952, -0.128969, -0.058729, -0.052367, -0.02023, -0.120156, -0.043579, -0.581059, 0.30446, -0.28938, 0.298821, -0.188614, -0.070369, 0.0214, -0.135397, -0.099787, -0.078457, -0.171604, 0.20839, -0.455095, 0.34787, 0.34787, 0.124496, 0.107257, 0.10257, 0.105997, 0.100863, 0.100863, 0.128342, 0.125101, 0.131861, 0.131861, 0.128057, 0.126136, 0.118164, 0.113115, 0.11425, 0.118097]"
P([O-])([O-])(=O)[C@@H]([NH3+])Cc1ccc(NC(=[NH2+])N)cc1,"[1.275211, -0.944032, -0.960076, -0.945067, -0.086636, -0.405013, -0.208902, 0.098288, -0.128747, -0.206392, 0.209821, -0.441074, 0.698414, -0.670096, -0.671816, -0.191026, -0.108139, 0.07468, 0.353956, 0.318663, 0.352109, 0.129163, 0.097099, 0.118176, 0.114067, 0.341912, 0.376541, 0.38037, 0.389994, 0.385399, 0.128235, 0.124919]"
COC(=O)[C@@H]1C[C@@]23C=CC[N@@H+]4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34,"[-0.123283, -0.264973, 0.623178, -0.579666, -0.181743, -0.199453, 0.113238, -0.146891, -0.136508, -0.038181, 0.013836, -0.043248, -0.198197, 0.020286, -0.053701, -0.132434, -0.151142, -0.095295, -0.215499, 0.197481, -0.473801, 0.21494, -0.207737, -0.171669, 0.013762, 0.11022, 0.11022, 0.11022, 0.116313, 0.106247, 0.106247, 0.117536, 0.122762, 0.127274, 0.127274, 0.338881, 0.115238, 0.115238, 0.106593, 0.106593, 0.122842, 0.100937, 0.102187, 0.126468, 0.329048, 0.096472, 0.096472, 0.09462, 0.09462, 0.116176]"
COc1cccc(C(C(C)[NH3+])[NH+](C)CC(N)=O)c1,"[-0.12678, -0.245895, 0.274072, -0.239815, -0.04651, -0.185869, 0.060904, -0.01453, 0.185532, -0.41538, -0.46753, 0.036948, -0.263647, -0.202608, 0.650147, -0.679062, -0.686644, -0.269236, 0.106528, 0.106528, 0.106528, 0.13368, 0.111543, 0.125118, 0.145742, 0.12792, 0.13438, 0.13438, 0.13438, 0.398674, 0.398674, 0.398674, 0.327861, 0.153664, 0.153664, 0.153664, 0.168517, 0.168517, 0.397352, 0.397352, 0.15256]"
Nc1ccncc1N1CCN(c2ccccc2)CC1,"[-0.648508, 0.281647, -0.267888, 0.109917, -0.518792, 0.03801, -0.000154, -0.221161, -0.054323, -0.048027, -0.207082, 0.177623, -0.210034, -0.086301, -0.145845, -0.086301, -0.210034, -0.048027, -0.054323, 0.360036, 0.360036, 0.139924, 0.087653, 0.094553, 0.07393, 0.07393, 0.077312, 0.077312, 0.117742, 0.107215, 0.102519, 0.107215, 0.117742, 0.077312, 0.077312, 0.07393, 0.07393]"
Cc1nn(CC(C)O)c(C(F)(F)F)c1C(=O)[O-],"[-0.381086, 0.254648, -0.403987, 0.201278, -0.138813, 0.305386, -0.418459, -0.653087, -0.120434, 0.777244, -0.247798, -0.247798, -0.247798, -0.2179, 0.710399, -0.814058, -0.811066, 0.132587, 0.132587, 0.132587, 0.107827, 0.107827, 0.017168, 0.126961, 0.126961, 0.126961, 0.441864]"
Cc1noc(C)c1C(C)C(=O)NC1CN(c2ccc(F)cc2)C1=O,"[-0.387084, 0.260916, -0.400011, -0.097129, 0.266232, -0.408934, -0.172766, -0.04369, -0.351882, 0.559112, -0.65064, -0.410253, 0.045686, -0.107975, -0.146091, 0.172291, -0.155523, -0.214935, 0.279768, -0.172171, -0.214935, -0.155523, 0.477155, -0.584632, 0.1421, 0.1421, 0.1421, 0.149379, 0.149379, 0.149379, 0.119098, 0.120793, 0.120793, 0.120793, 0.350032, 0.109541, 0.118634, 0.118634, 0.127813, 0.152315, 0.152315, 0.127813]"
O=C([O-])Cn1cnc2c(-c3ccccc3)noc2c1=O,"[-0.776121, 0.7226, -0.8223, -0.19416, -0.077507, 0.226743, -0.407291, 0.121095, 0.11977, 0.042174, -0.111781, -0.095302, -0.085028, -0.095634, -0.115485, -0.256972, -0.024805, -0.006858, 0.475117, -0.612194, 0.153352, 0.130646, 0.134559, 0.100538, 0.116092, 0.112865, 0.116573, 0.109315]"
CCC(Cc1ccccc1)NC(=O)Cn1ncc2ccsc2c1=O,"[-0.323857, -0.130386, 0.18614, -0.235171, 0.116476, -0.158967, -0.094934, -0.119863, -0.094934, -0.158967, -0.437252, 0.573337, -0.664163, -0.201665, 0.078225, -0.285957, 0.012318, 0.071418, -0.152486, -0.141264, 0.146583, -0.163142, 0.455039, -0.65073, 0.098252, 0.098252, 0.098252, 0.077562, 0.077562, 0.051835, 0.096106, 0.096106, 0.109889, 0.104955, 0.105612, 0.104955, 0.109889, 0.36029, 0.148209, 0.148209, 0.142147, 0.159452, 0.186667]"
COC(=O)C([NH2+]CC1CCCO1)c1cnn(C)c1,"[-0.131112, -0.233377, 0.57714, -0.546992, -0.005837, -0.205367, -0.095584, 0.192776, -0.194795, -0.150422, 0.076968, -0.373422, -0.08555, -0.033694, -0.419017, 0.246046, -0.268245, -0.116822, 0.120329, 0.120329, 0.120329, 0.172295, 0.347824, 0.347824, 0.128537, 0.128537, 0.057567, 0.097906, 0.097906, 0.085513, 0.085513, 0.058142, 0.058142, 0.148811, 0.136081, 0.136081, 0.136081, 0.18356]"
O=C(OC)[C@@]([NH3+])([C@@H]1[C@@H](C(=O)OC)C1)CCc1cc(OC)ccc1,"[-0.545602, 0.550425, -0.209003, -0.141552, 0.145672, -0.486762, -0.106618, -0.209585, 0.658795, -0.608993, -0.254481, -0.133851, -0.240932, -0.198817, -0.173601, 0.136966, -0.288317, 0.269532, -0.254947, -0.127489, -0.256816, -0.061723, -0.202257, 0.130064, 0.121816, 0.119554, 0.403284, 0.416292, 0.404452, 0.131683, 0.170329, 0.109999, 0.111249, 0.122012, 0.13644, 0.148357, 0.114938, 0.11489, 0.098734, 0.088996, 0.134231, 0.11205, 0.101936, 0.101852, 0.127899, 0.107225, 0.111674]"
Cc1cc(C)c(C(c2ccco2)[NH+]2CC[NH2+]CC2)c(C)c1,"[-0.377309, 0.184289, -0.23532, 0.133914, -0.393074, -0.113557, 0.007786, 0.137835, -0.203223, -0.203732, 0.036333, -0.157719, -0.036465, -0.079293, -0.034342, -0.192231, -0.038653, -0.07701, 0.138245, -0.377905, -0.240639, 0.121511, 0.121511, 0.121511, 0.11852, 0.129188, 0.129188, 0.129188, 0.119577, 0.159981, 0.153372, 0.133313, 0.301522, 0.142629, 0.142629, 0.137012, 0.137012, 0.379518, 0.379518, 0.137012, 0.137012, 0.142629, 0.142629, 0.129188, 0.129188, 0.129188, 0.11852]"
Cc1cc(C[NH+]2CCCCC2)c(NC(=O)c2ccco2)s1,"[-0.356076, 0.090354, -0.246055, -0.067305, -0.073803, -0.010221, -0.036764, -0.149591, -0.124652, -0.149591, -0.036764, 0.120277, -0.367578, 0.503781, -0.597802, 0.036723, -0.154322, -0.199438, 0.068961, -0.13813, -0.004664, 0.128172, 0.128172, 0.128172, 0.1561, 0.136381, 0.136381, 0.325057, 0.110761, 0.110761, 0.092157, 0.092157, 0.075771, 0.075771, 0.092157, 0.092157, 0.110761, 0.110761, 0.321322, 0.166076, 0.161578, 0.142034]"
CC12CC(NC(=O)N1c1cc(F)ccc1F)c1ccccc1O2,"[-0.447248, 0.455357, -0.318295, 0.156524, -0.490271, 0.668193, -0.666156, -0.323398, 0.120019, -0.283756, 0.292582, -0.165395, -0.212091, -0.185898, 0.196813, -0.144012, -0.030146, -0.142223, -0.124354, -0.103955, -0.213722, 0.215472, -0.348793, 0.1436, 0.1436, 0.1436, 0.135563, 0.135563, 0.065857, 0.375714, 0.159636, 0.156124, 0.157482, 0.125287, 0.106129, 0.107702, 0.138898]"
CC(C)(C)OC(=O)C1c2ccccc2CC1([NH3+])C(=O)[O-],"[-0.432628, 0.449692, -0.432628, -0.432628, -0.331633, 0.627583, -0.535547, -0.22515, 0.034095, -0.135919, -0.102698, -0.097626, -0.149152, 0.069474, -0.239936, 0.168223, -0.469087, 0.646736, -0.775742, -0.768006, 0.127229, 0.127229, 0.127229, 0.127229, 0.127229, 0.127229, 0.127229, 0.127229, 0.127229, 0.130281, 0.112255, 0.109748, 0.106182, 0.120792, 0.124349, 0.124349, 0.386519, 0.386519, 0.386519]"
Cc1cc(Cl)cc(N)c1I,"[-0.368389, 0.177716, -0.280497, 0.183367, -0.151734, -0.305125, 0.307529, -0.682177, -0.156683, -0.085293, 0.122752, 0.122752, 0.122752, 0.131738, 0.156876, 0.352208, 0.352208]"
O=C([O-])C(NS(=O)(=O)c1cn[nH]c1)c1ccccc1,"[-0.804738, 0.678224, -0.784261, 0.014658, -0.552527, 1.247702, -0.658622, -0.658622, -0.260744, 0.024329, -0.331382, -0.060956, 0.039413, 0.054723, -0.143361, -0.096492, -0.110323, -0.096492, -0.143361, 0.095819, 0.337353, 0.156754, 0.375422, 0.133894, 0.110056, 0.108526, 0.10643, 0.108526, 0.110056]"
COc1ccc(N(C)C(C[NH3+])C2CCOCC2)cc1,"[-0.122588, -0.27078, 0.231169, -0.217736, -0.180545, 0.151689, -0.158415, -0.224512, 0.047093, -0.006884, -0.42624, -0.028055, -0.208548, 0.073737, -0.368551, 0.073737, -0.208548, -0.180545, -0.217736, 0.102061, 0.102061, 0.102061, 0.127198, 0.117452, 0.102851, 0.102851, 0.102851, 0.08912, 0.10144, 0.10144, 0.389748, 0.389748, 0.389748, 0.070211, 0.090969, 0.090969, 0.060723, 0.060723, 0.060723, 0.060723, 0.090969, 0.090969, 0.117452, 0.127198]"
CCOC(=O)c1c(CCCO)cnc2c(C(N)=O)cnn12,"[-0.364251, 0.120679, -0.269646, 0.584277, -0.543947, 0.007242, 0.013336, -0.1673, -0.159063, 0.133376, -0.64876, 0.103216, -0.397995, 0.27408, -0.263461, 0.655946, -0.686531, -0.742904, 0.041607, -0.34191, 0.134808, 0.121068, 0.121068, 0.121068, 0.083835, 0.083835, 0.104483, 0.104483, 0.084149, 0.084149, 0.050777, 0.050777, 0.43829, 0.133561, 0.385692, 0.385692, 0.164276]"
Cc1occc1-c1nnc(SCCc2nc3ccccc3n2C)o1,"[-0.418727, 0.313093, -0.167754, 0.022228, -0.218046, -0.179296, 0.398486, -0.355713, -0.365771, 0.312893, -0.028282, -0.114889, -0.203327, 0.344538, -0.589949, 0.145839, -0.167877, -0.120839, -0.105853, -0.184258, 0.08224, -0.049262, -0.216429, -0.203362, 0.14651, 0.14651, 0.14651, 0.141707, 0.16358, 0.111905, 0.111905, 0.128576, 0.128576, 0.12259, 0.107862, 0.107205, 0.125797, 0.127029, 0.127029, 0.127029]"
O=C([O-])c1c(C(F)(F)F)cncc1C(F)(F)F,"[-0.765349, 0.651834, -0.763981, 0.029394, -0.17661, 0.78264, -0.249981, -0.249981, -0.249981, 0.127153, -0.362162, 0.127153, -0.17661, 0.78264, -0.249981, -0.249981, -0.249981, 0.121893, 0.121893]"
CCOC(=O)c1sc2c(c1NC(C)=O)CCCC2O,"[-0.363647, 0.12459, -0.288071, 0.612408, -0.591708, -0.261739, 0.087921, -0.057241, -0.024813, 0.193531, -0.415434, 0.679934, -0.495283, -0.70578, -0.150079, -0.114745, -0.201741, 0.25162, -0.649874, 0.118218, 0.118218, 0.118218, 0.071044, 0.071044, 0.350084, 0.165505, 0.165505, 0.165505, 0.092708, 0.092708, 0.0826, 0.0826, 0.096053, 0.096053, 0.042725, 0.441363]"
CC1=CC(C)(C)Nc2ccc(OC(=O)C3CCCO3)cc21,"[-0.368739, 0.11168, -0.250939, 0.364022, -0.414579, -0.414579, -0.451583, 0.206791, -0.207317, -0.189792, 0.206813, -0.301594, 0.59111, -0.579063, 0.069173, -0.167107, -0.15096, 0.075935, -0.357596, -0.241321, -0.037207, 0.119393, 0.119393, 0.119393, 0.119478, 0.116573, 0.116573, 0.116573, 0.116573, 0.116573, 0.116573, 0.320986, 0.13191, 0.136525, 0.100138, 0.099987, 0.099987, 0.089713, 0.089713, 0.059943, 0.059943, 0.140906]"
COC(=O)c1scc(S(=O)(=O)C(C)C)c1Cl,"[-0.121028, -0.247563, 0.623423, -0.586927, -0.223191, 0.238675, -0.145469, -0.169636, 1.120487, -0.677389, -0.676614, -0.03161, -0.358471, -0.35816, 0.15171, -0.030008, 0.110212, 0.123797, 0.109541, 0.204138, 0.164815, 0.126904, 0.140292, 0.122175, 0.122194, 0.126657, 0.141045]"
CCC(C)N1C(=O)c2ccccc2C(C(=O)[O-])C12CCCCC2,"[-0.316777, -0.146161, 0.187366, -0.386828, -0.246037, 0.499513, -0.673367, -0.099141, -0.088572, -0.110071, -0.066343, -0.149551, 0.100746, -0.23896, 0.710008, -0.785686, -0.845001, 0.241153, -0.206022, -0.11515, -0.12342, -0.11515, -0.206022, 0.101705, 0.101705, 0.101705, 0.077432, 0.077432, 0.054277, 0.119179, 0.119179, 0.119179, 0.108188, 0.111918, 0.108551, 0.116285, 0.100864, 0.087873, 0.087873, 0.068754, 0.068754, 0.06768, 0.06768, 0.068754, 0.068754, 0.087873, 0.087873]"
S1(=O)(=O)C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1,"[1.202203, -0.692549, -0.658983, -0.343788, -0.018548, -0.117419, 0.099046, -0.14134, -0.094004, -0.103048, -0.093365, -0.141023, 0.435717, -0.527856, -0.0188, -0.109276, 0.096739, -0.145512, -0.091668, -0.107557, -0.093459, -0.141609, -0.346665, 0.178555, 0.205633, 0.136471, 0.115223, 0.110898, 0.109075, 0.111382, 0.106189, 0.13408, 0.117579, 0.110628, 0.10995, 0.112023, 0.109362, 0.208418, 0.177299]"
COc1ccc(C)c2c(C(=O)C3CC[NH2+]CC3)c(C)[nH]c12,"[-0.129548, -0.219633, 0.167011, -0.26225, -0.174294, 0.092341, -0.358579, -0.052296, -0.268927, 0.479895, -0.562302, -0.102792, -0.175193, -0.003629, -0.199964, -0.003629, -0.175193, 0.274014, -0.401922, -0.301427, 0.051441, 0.103993, 0.103993, 0.103993, 0.122548, 0.110185, 0.111344, 0.111344, 0.111344, 0.079666, 0.100569, 0.100569, 0.107443, 0.107443, 0.375235, 0.375235, 0.107443, 0.107443, 0.100569, 0.100569, 0.14025, 0.14025, 0.14025, 0.365202]"
ClCC(=O)N(c1n(C)nc(C)c1)C(c1ccccc1)=C,"[-0.118238, -0.18801, 0.555858, -0.608124, -0.234896, 0.205134, 0.158413, -0.244889, -0.495299, 0.281718, -0.380751, -0.374531, 0.183303, 0.014625, -0.13254, -0.091872, -0.097241, -0.085607, -0.133332, -0.366981, 0.148791, 0.169203, 0.122709, 0.140047, 0.1156, 0.131569, 0.131603, 0.126174, 0.174016, 0.114067, 0.111015, 0.109364, 0.1113, 0.106739, 0.172809, 0.168253]"
Cn1cccc1C(=O)CSc1ncnc2sccc12,"[-0.234457, 0.107572, -0.055607, -0.211369, -0.177658, -0.058212, 0.462086, -0.560558, -0.274225, -0.029119, 0.214216, -0.409721, 0.273381, -0.466212, 0.192496, 0.062952, -0.146326, -0.140841, -0.06001, 0.121318, 0.121318, 0.121318, 0.144874, 0.138939, 0.142467, 0.147448, 0.147448, 0.09945, 0.180637, 0.146397]"
Cc1cc(C2(C(=O)[O-])CCCC2)c(Br)o1,"[-0.410735, 0.295047, -0.325369, -0.025633, 0.006677, 0.680152, -0.84309, -0.818751, -0.154739, -0.116514, -0.116514, -0.154739, 0.116551, -0.06742, -0.213388, 0.138793, 0.138793, 0.138793, 0.160595, 0.076999, 0.076999, 0.065874, 0.065874, 0.065874, 0.065874, 0.076999, 0.076999]"
CC(C)(C)OC(=O)N1CCCC1OCc1ccccc1,"[-0.43137, 0.450624, -0.43137, -0.43137, -0.349116, 0.700412, -0.671677, -0.293562, -0.004534, -0.12537, -0.195361, 0.289949, -0.312133, 0.02224, 0.069939, -0.155059, -0.098958, -0.116517, -0.098958, -0.155059, 0.12525, 0.12525, 0.12525, 0.12525, 0.12525, 0.12525, 0.12525, 0.12525, 0.12525, 0.070302, 0.070302, 0.080985, 0.080985, 0.095062, 0.095062, 0.042174, 0.067273, 0.067273, 0.112266, 0.105609, 0.10483, 0.105609, 0.112266]"
S(=O)(=O)(OC[C@H]1OC(=O)[C@H](O)[C@@H]1O)c1ccc(N)cc1,"[1.23052, -0.652987, -0.652987, -0.38245, 0.012767, 0.128009, -0.302856, 0.589776, -0.607172, 0.053925, -0.593256, 0.141292, -0.590094, -0.211559, -0.051353, -0.23273, 0.349836, -0.632908, -0.23273, -0.051353, 0.104088, 0.104088, 0.095113, 0.120682, 0.430809, 0.090071, 0.454363, 0.126657, 0.143943, 0.373948, 0.373948, 0.143943, 0.126657]"
c1ccc(Cc2nnc3n2NC(c2cccnc2)S3)cc1,"[-0.111739, -0.090851, -0.15812, 0.107663, -0.249428, 0.288895, -0.415026, -0.392322, 0.196561, 0.02727, -0.315688, 0.098376, -0.013772, -0.072861, -0.134382, 0.107009, -0.408172, 0.067488, -0.027169, -0.15812, -0.090851, 0.107043, 0.106579, 0.116413, 0.138537, 0.138537, 0.311428, 0.131639, 0.140009, 0.133584, 0.09671, 0.101767, 0.116413, 0.106579]"
Fc1c([C@@H]2[N@@H+]3[C@H](C(=O)NC2=O)CCC3)c(F)ccc1,"[-0.140145, 0.290607, -0.21442, -0.045917, -0.035724, -0.013617, 0.578755, -0.566982, -0.458656, 0.572002, -0.514955, -0.164677, -0.132251, -0.031678, 0.279942, -0.136395, -0.247545, -0.004982, -0.24809, 0.170124, 0.325115, 0.182511, 0.413176, 0.116664, 0.108935, 0.097262, 0.110325, 0.129708, 0.129926, 0.162071, 0.127002, 0.161909]"
CS(=O)(=O)NC1c2ccccc2-c2ccccc21,"[-0.565996, 1.323228, -0.682767, -0.682767, -0.58242, 0.117563, 0.003708, -0.132877, -0.102385, -0.102942, -0.139035, 0.016837, 0.016837, -0.139035, -0.102942, -0.102385, -0.132877, 0.003708, 0.215748, 0.215748, 0.215748, 0.369149, 0.094641, 0.110361, 0.105849, 0.106959, 0.114586, 0.114586, 0.106959, 0.105849, 0.110361]"
Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1,"[-0.687661, 0.323047, -0.229696, -0.098776, -0.069898, -0.041845, -0.128093, 0.700167, -0.225387, -0.225387, -0.225387, 0.700167, -0.225387, -0.225387, -0.225387, -0.098776, -0.229696, 0.364129, 0.364129, 0.129429, 0.113132, 0.113132, 0.129429]"
CCCOc1nc(N(CC2CC2)C(C)C)ccc1N,"[-0.323208, -0.111118, 0.072938, -0.276591, 0.309647, -0.486739, 0.3133, -0.266126, -0.02381, -0.020278, -0.247048, -0.247048, 0.221482, -0.389732, -0.389732, -0.277552, -0.141071, 0.109953, -0.710043, 0.101237, 0.101237, 0.101237, 0.076639, 0.076639, 0.067334, 0.067334, 0.067489, 0.067489, 0.07885, 0.109547, 0.109547, 0.109547, 0.109547, 0.046643, 0.111369, 0.111369, 0.111369, 0.111369, 0.111369, 0.111369, 0.12721, 0.127872, 0.334583, 0.334583]"
Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)[O-])n12,"[-0.422079, 0.317718, -0.38941, 0.616056, -0.733612, -0.584492, 0.342514, -0.091202, -0.072592, -0.104448, -0.055595, -0.157089, 0.138377, -0.094375, 0.019973, -0.370896, 0.681589, -0.823854, -0.772106, -0.034784, 0.158155, 0.158155, 0.158155, 0.1698, 0.124286, 0.116426, 0.123922, 0.12982, 0.095753, 0.118612, 0.118612, 0.118612]"
Nc1cc(S(=O)(=O)[O-])cc2cccc(S(=O)(=O)[O-])c12,"[-0.714856, 0.271971, -0.227577, -0.084234, 1.309284, -0.777535, -0.777535, -0.79392, -0.188591, 0.088813, -0.108353, -0.092676, -0.08085, -0.139539, 1.283012, -0.747942, -0.747942, -0.77958, -0.026186, 0.344222, 0.344222, 0.13492, 0.126443, 0.129183, 0.127041, 0.128203]"
[NH3+]CC1(c2cccc(Br)c2)CC12CCCC2,"[-0.434335, -0.00201, 0.002247, 0.06904, -0.147998, -0.066313, -0.154208, 0.122365, -0.149395, -0.196882, -0.329403, 0.135591, -0.165888, -0.115133, -0.112526, -0.166348, 0.392143, 0.392143, 0.392143, 0.107458, 0.107458, 0.11738, 0.11515, 0.131036, 0.138795, 0.127214, 0.127214, 0.073854, 0.073854, 0.066911, 0.066911, 0.066911, 0.066911, 0.073854, 0.073854]"
Cc1n[nH]c(C)c1C(C)n1cc(-c2cc(CC(C)C)[nH]n2)nn1,"[-0.385788, 0.217865, -0.478961, -0.139368, 0.223931, -0.396667, -0.22486, 0.154187, -0.389267, 0.146889, -0.127629, 0.10394, 0.140225, -0.346568, 0.21692, -0.229212, 0.135522, -0.364121, -0.364121, -0.125699, -0.427594, -0.359229, -0.200326, 0.131458, 0.131458, 0.131458, 0.360945, 0.135901, 0.135901, 0.135901, 0.092314, 0.130417, 0.130417, 0.130417, 0.179344, 0.170777, 0.102615, 0.102615, 0.045005, 0.102128, 0.102128, 0.102128, 0.102128, 0.102128, 0.102128, 0.360218]"
N=c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)c(N)n1,"[-0.973266, 0.677042, -0.723006, 0.614167, -0.666617, -0.26656, 0.185067, -0.143413, -0.06017, -0.12312, 1.27771, -0.843082, -0.663839, -0.663839, -0.06017, -0.143413, 0.614167, -0.666617, -0.723006, 0.339864, 0.395044, 0.395044, 0.159598, 0.142047, 0.414318, 0.414318, 0.142047, 0.159598, 0.395044, 0.395044]"
CCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C1CCCCC1,"[-0.367527, 0.122854, -0.286957, 0.628643, -0.583912, -0.214357, 0.117648, -0.521948, 0.232626, -0.379456, -0.213606, 0.21778, -0.412782, 0.645652, -0.678915, -0.316975, 0.030778, 0.008753, -0.16082, -0.118731, -0.122169, -0.118731, -0.16082, 0.120357, 0.120357, 0.120357, 0.073744, 0.073744, 0.163952, 0.163952, 0.128627, 0.128627, 0.128627, 0.365494, 0.133716, 0.133716, 0.065959, 0.048115, 0.073958, 0.073958, 0.065998, 0.065998, 0.061899, 0.061899, 0.065998, 0.065998, 0.073958, 0.073958]"
Cc1cc(C)c2nonc2c1S(=O)(=O)NC1CCC([NH3+])C1,"[-0.399815, 0.251914, -0.200821, 0.175729, -0.381946, 0.090926, -0.216246, 0.104008, -0.226923, 0.13852, -0.256473, 1.228526, -0.586088, -0.666302, -0.598094, 0.200774, -0.186749, -0.191495, 0.218331, -0.467007, -0.255877, 0.145344, 0.151869, 0.139783, 0.154233, 0.138451, 0.14263, 0.140182, 0.273366, 0.067964, 0.092181, 0.089919, 0.104993, 0.096921, 0.079525, 0.406971, 0.401964, 0.351675, 0.121267, 0.125872]"
Cc1cc(F)cc2c(N3CCC(C(N)=O)C3)c(C#N)cnc12,"[-0.372754, 0.139747, -0.261408, 0.319478, -0.154457, -0.269255, -0.016922, 0.171655, -0.228529, -0.014186, -0.151908, -0.119136, 0.644949, -0.711578, -0.714743, -0.029265, -0.075728, 0.338305, -0.514596, 0.095214, -0.374215, 0.150851, 0.123496, 0.124317, 0.13044, 0.164436, 0.134861, 0.075626, 0.065267, 0.091092, 0.092549, 0.107524, 0.394167, 0.389112, 0.062711, 0.077285, 0.115596]"
CC1CCCCC1NC(=O)CS(=O)(=O)c1ncccc1Cl,"[-0.362276, 0.035327, -0.157069, -0.123243, -0.117562, -0.183262, 0.126086, -0.419709, 0.645644, -0.69743, -0.467718, 1.153888, -0.656355, -0.636859, -0.014556, -0.322499, 0.106487, -0.077123, -0.094078, 0.121015, -0.062989, 0.106839, 0.113981, 0.110367, 0.051065, 0.072982, 0.067245, 0.064372, 0.068029, 0.070943, 0.066233, 0.081032, 0.080039, 0.070663, 0.332128, 0.175472, 0.235032, 0.117597, 0.14725, 0.173014]"
COC(=O)C1CCc2c([nH]c(=O)n2C(C)(C)CO)C1,"[-0.126374, -0.263931, 0.6263, -0.607973, -0.115827, -0.131158, -0.162093, 0.037394, 0.099851, -0.423833, 0.612874, -0.747841, -0.232141, 0.298817, -0.41622, -0.41622, 0.058072, -0.620048, -0.180734, 0.112532, 0.112532, 0.112532, 0.104207, 0.09102, 0.09102, 0.09431, 0.09431, 0.387844, 0.125165, 0.125165, 0.125165, 0.125165, 0.125165, 0.125165, 0.066585, 0.066585, 0.429721, 0.09845, 0.09845]"
Brc1[nH]cnc1CCNC(=O)OC(C)(C)C,"[-0.073754, 0.060909, -0.263992, 0.169308, -0.560104, 0.13487, -0.193457, 0.055536, -0.481233, 0.753583, -0.693605, -0.396671, 0.454886, -0.42658, -0.433912, -0.432762, 0.382321, 0.131354, 0.106025, 0.104512, 0.070664, 0.054012, 0.355207, 0.122727, 0.126815, 0.122206, 0.130383, 0.125119, 0.120592, 0.12462, 0.120355, 0.130067]"
CC(c1cccc(-c2ncccc2C#N)c1)[NH+](C)C,"[-0.393623, 0.104831, 0.046968, -0.144999, -0.06997, -0.128491, 0.016247, 0.225124, -0.417626, 0.138587, -0.135239, -0.033353, -0.046834, 0.328131, -0.496356, -0.170622, 0.046455, -0.245038, -0.248451, 0.134484, 0.134484, 0.134484, 0.115036, 0.135492, 0.114562, 0.125917, 0.107133, 0.145719, 0.15023, 0.133871, 0.322237, 0.145101, 0.145101, 0.145101, 0.145101, 0.145101, 0.145101]"
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.378193, 0.117058, -0.193117, 0.083596, -0.417059, -0.007969, 0.155186, -0.515176, 1.181696, -0.583947, -0.583947, -0.109615, -0.084484, -0.013447, -0.130241, 0.146426, -0.073156, -0.011113, 0.289757, -0.437756, 0.136561, 0.136561, 0.136561, 0.134257, 0.090882, 0.098467, 0.375148, 0.143778, 0.144099, 0.169189]"
Cc1ccc(C(=O)NCCNc2nccnc2N)cc1F,"[-0.360253, 0.051676, -0.132383, -0.13223, -0.030658, 0.556687, -0.688373, -0.390342, 0.011544, -0.002275, -0.399772, 0.267601, -0.43244, -0.00563, 0.007939, -0.475033, 0.344823, -0.691009, -0.250176, 0.236422, -0.152556, 0.124637, 0.124637, 0.124637, 0.123108, 0.118217, 0.348216, 0.087329, 0.087329, 0.065585, 0.065585, 0.321127, 0.099845, 0.09733, 0.362048, 0.362048, 0.15476]"
O=S1(=O)N=CN(c2cccc(C(F)(F)F)c2)c2ncccc21,"[-0.634506, 1.223352, -0.634506, -0.541565, 0.285407, -0.129847, 0.170702, -0.142605, -0.066684, -0.09063, -0.115169, 0.766963, -0.256979, -0.256979, -0.256979, -0.17013, 0.339622, -0.377877, 0.141284, -0.143264, -0.000692, -0.241823, 0.159664, 0.136785, 0.129009, 0.130624, 0.161355, 0.117891, 0.142618, 0.15496]"
O=c1cc(N2CCOCC2)c(-c2ccccc2)n[nH]1,"[-0.756758, 0.547716, -0.403036, 0.181966, -0.070672, -0.075712, 0.047511, -0.356424, 0.047511, -0.075712, 0.080144, 0.026797, -0.138505, -0.085135, -0.098987, -0.085135, -0.138505, -0.231541, -0.194033, 0.157353, 0.095777, 0.095777, 0.077295, 0.077295, 0.077295, 0.077295, 0.095777, 0.095777, 0.119623, 0.109485, 0.108665, 0.109485, 0.119623, 0.361986]"
CC(NC(=O)C1COCCO1)(c1ccccc1)c1ccccc1,"[-0.413153, 0.256757, -0.442985, 0.516045, -0.610593, 0.039284, 0.005143, -0.327384, 0.031634, 0.024831, -0.325684, 0.025399, -0.136619, -0.094295, -0.10946, -0.094295, -0.136619, 0.025399, -0.136619, -0.094295, -0.10946, -0.094295, -0.136619, 0.124689, 0.124689, 0.124689, 0.333813, 0.097396, 0.086418, 0.086418, 0.07018, 0.07018, 0.074788, 0.074788, 0.107563, 0.106682, 0.106427, 0.106682, 0.107563, 0.107563, 0.106682, 0.106427, 0.106682, 0.107563]"
Brc1c(C(=O)N2c3c(cccc3)CC2)c(N)c(OC)cc1,"[-0.125533, 0.077823, -0.224638, 0.524154, -0.653848, -0.165895, 0.125659, 0.035216, -0.144353, -0.114741, -0.092608, -0.182885, -0.178377, -0.003623, 0.204304, -0.642302, 0.143003, -0.202538, -0.136641, -0.202106, -0.171568, 0.120231, 0.105453, 0.111796, 0.112229, 0.105402, 0.106638, 0.089529, 0.085427, 0.348927, 0.351797, 0.104021, 0.11447, 0.102678, 0.138967, 0.133929]"
COC(=O)c1sccc1C[NH2+]C(C)c1ccc(C)o1,"[-0.122246, -0.254274, 0.604948, -0.582144, -0.229291, 0.130809, -0.139747, -0.186637, 0.103305, -0.037014, -0.230142, 0.129184, -0.38864, 0.123882, -0.22755, -0.288849, 0.292263, -0.415168, -0.202916, 0.111727, 0.111727, 0.111727, 0.181059, 0.168866, 0.129317, 0.129317, 0.352803, 0.352803, 0.130116, 0.134592, 0.134592, 0.134592, 0.161374, 0.158727, 0.138962, 0.138962, 0.138962]"
Cc1ccc(Cl)cc1C1Cn2nc(N)nc2CC1C,"[-0.375445, 0.103581, -0.133428, -0.170696, 0.154235, -0.158014, -0.214462, 0.042213, -0.063802, -0.075402, 0.111063, -0.574624, 0.559021, -0.738563, -0.679219, 0.326221, -0.249322, 0.058094, -0.360326, 0.122114, 0.122114, 0.122114, 0.116193, 0.13142, 0.131186, 0.08066, 0.099669, 0.099669, 0.383638, 0.383638, 0.123771, 0.123771, 0.065737, 0.11106, 0.11106, 0.11106]"
CC[NH2+]Cc1ccc(C(C)(C)C)n(C(C)C)c1=O,"[-0.360396, 0.052042, -0.189728, -0.02352, -0.116131, -0.046703, -0.245418, 0.189337, 0.217096, -0.38523, -0.384798, -0.38634, -0.15019, 0.230216, -0.39017, -0.399679, 0.450032, -0.640789, 0.122321, 0.122321, 0.122321, 0.097074, 0.097074, 0.341066, 0.341066, 0.115179, 0.115179, 0.132267, 0.138244, 0.115217, 0.115217, 0.115217, 0.115217, 0.115217, 0.115217, 0.115217, 0.115217, 0.115217, 0.064776, 0.122422, 0.122422, 0.122422, 0.122422, 0.122422, 0.122422]"
CCOC(=O)CC(c1ccco1)c1c(O)[nH]c2ccccc2c1=O,"[-0.365945, 0.122944, -0.305955, 0.664603, -0.625728, -0.324247, 0.010927, 0.18939, -0.266948, -0.207087, -0.008501, -0.163629, -0.29294, 0.472194, -0.507531, -0.396126, 0.228327, -0.205114, -0.06609, -0.122735, -0.085746, -0.133429, 0.39251, -0.633676, 0.119019, 0.119019, 0.119019, 0.071388, 0.071388, 0.136583, 0.136583, 0.081917, 0.15658, 0.147232, 0.13102, 0.478271, 0.395777, 0.1411, 0.112147, 0.111968, 0.101523]"
CC(C)(CO)n1c(N2CC[NH2+]CC2)nc2c1CCC([NH3+])C2,"[-0.412172, 0.299096, -0.412172, 0.046306, -0.587961, -0.148847, 0.365328, -0.241758, -0.050588, -0.027467, -0.187176, -0.027467, -0.050588, -0.615692, 0.131011, 0.041745, -0.172916, -0.184601, 0.205534, -0.49144, -0.238433, 0.121983, 0.121983, 0.121983, 0.121983, 0.121983, 0.121983, 0.062531, 0.062531, 0.433696, 0.088302, 0.088302, 0.11576, 0.11576, 0.372529, 0.372529, 0.11576, 0.11576, 0.088302, 0.088302, 0.096036, 0.096036, 0.10092, 0.10092, 0.077882, 0.405393, 0.405393, 0.405393, 0.11016, 0.11016]"
CC[NH+]=C(N)N(C)Cc1ccc(Br)cc1,"[-0.356491, 0.078413, -0.425016, 0.539462, -0.680226, -0.12366, -0.227424, -0.078376, 0.068659, -0.118272, -0.142345, 0.115117, -0.148857, -0.142345, -0.118272, 0.117855, 0.117855, 0.117855, 0.072845, 0.072845, 0.373481, 0.398369, 0.398369, 0.123764, 0.123764, 0.123764, 0.098819, 0.098819, 0.127104, 0.13351, 0.13351, 0.127104]"
O=C(OCc1ccoc1)c1ccc(Cl)cc1F,"[-0.620227, 0.618942, -0.277998, 0.056205, -0.014331, -0.264809, 0.017696, -0.14557, -0.026752, -0.204251, -0.027479, -0.18728, 0.206514, -0.114388, -0.294768, 0.331697, -0.14301, 0.093396, 0.093396, 0.163616, 0.130092, 0.145868, 0.128969, 0.14837, 0.1861]"
CS(=O)(=O)Nc1c(OC2CC2)cncc1S(N)(=O)=O,"[-0.56889, 1.321655, -0.639856, -0.639856, -0.564306, 0.200591, 0.143243, -0.216195, 0.154542, -0.266309, -0.266309, -0.003003, -0.345068, 0.088295, -0.224484, 1.297457, -0.825169, -0.65805, -0.65805, 0.214972, 0.214972, 0.214972, 0.380271, 0.085971, 0.130223, 0.130223, 0.130223, 0.130223, 0.124155, 0.109891, 0.401834, 0.401834]"
Cc1ccc(=O)n(CC(=O)N2c3ccccc3C(C)CC2(C)C)n1,"[-0.407742, 0.27722, -0.094438, -0.20086, 0.473963, -0.669546, 0.084059, -0.206184, 0.543916, -0.615344, -0.245975, 0.134463, -0.172736, -0.104218, -0.108565, -0.145691, -0.001152, 0.056015, -0.359343, -0.239819, 0.328557, -0.424991, -0.424991, -0.320679, 0.138191, 0.138191, 0.138191, 0.155463, 0.167421, 0.143343, 0.143343, 0.123227, 0.110331, 0.104657, 0.112548, 0.067562, 0.111006, 0.111006, 0.111006, 0.09861, 0.09861, 0.128562, 0.128562, 0.128562, 0.128562, 0.128562, 0.128562]"
O=C([O-])c1c(C(=O)[O-])c(-c2cccc(Cl)c2)n2c1CCC2,"[-0.823567, 0.713736, -0.841953, -0.266636, -0.21432, 0.739627, -0.818444, -0.839191, 0.044063, 0.076354, -0.148148, -0.063022, -0.169568, 0.164097, -0.152779, -0.198909, -0.049683, 0.143158, -0.173067, -0.132606, -0.015714, 0.116105, 0.114637, 0.132539, 0.127789, 0.096673, 0.096673, 0.08793, 0.08793, 0.083147, 0.083147]"
OCC(O)C1OC(Nc2ccc(Br)cc2)C(O)C1O,"[-0.633533, 0.077229, 0.140746, -0.626476, 0.065239, -0.361039, 0.252511, -0.484538, 0.247263, -0.198962, -0.128472, 0.077027, -0.173292, -0.128472, -0.198962, 0.109477, -0.608079, 0.142745, -0.603363, 0.435906, 0.069387, 0.069387, 0.06263, 0.414437, 0.069721, 0.072634, 0.290642, 0.135231, 0.127619, 0.127619, 0.135231, 0.090426, 0.422255, 0.067417, 0.442409]"
c1ccc(C(c2nc(C3CC3)n[nH]2)n2cnnn2)cc1,"[-0.09161, -0.082631, -0.142871, 0.033052, -0.001587, 0.307778, -0.56541, 0.35013, -0.095121, -0.216452, -0.216452, -0.394544, -0.146743, 0.10921, 0.101072, -0.327773, -0.125972, -0.113613, -0.142871, -0.082631, 0.108568, 0.11145, 0.121874, 0.160649, 0.114015, 0.117215, 0.117215, 0.117215, 0.117215, 0.339307, 0.186994, 0.121874, 0.11145]"
O=C([O-])c1[nH]nc(C2CCCCC2)c1C(F)(F)F,"[-0.813773, 0.66301, -0.760613, 0.04619, -0.08418, -0.366579, 0.186098, -0.022009, -0.14889, -0.123423, -0.123725, -0.123423, -0.14889, -0.331375, 0.821175, -0.264186, -0.264186, -0.264186, 0.360153, 0.072417, 0.071305, 0.071305, 0.068265, 0.068265, 0.066058, 0.066058, 0.068265, 0.068265, 0.071305, 0.071305]"
[O-]C(=O)c1c(OC(=O)C)cc(N2C(=O)C=CC2=O)cc1,"[-0.834033, 0.696808, -0.767288, -0.171032, 0.270023, -0.312484, 0.751559, -0.642162, -0.514714, -0.300973, 0.251498, -0.281102, 0.558895, -0.482974, -0.176607, -0.180124, 0.556535, -0.477424, -0.203736, -0.054319, 0.181957, 0.171712, 0.162142, 0.158745, 0.192086, 0.198302, 0.132462, 0.116246]"
Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1,"[-0.38378, 0.193658, -0.157957, -0.074475, -0.131619, 1.127698, -0.648313, -0.691511, -0.380159, 0.225443, -0.382358, -0.057651, -0.355134, 0.315605, -0.422478, -0.345445, 0.552163, -0.668486, -0.054441, -0.161439, 0.125073, 0.125048, 0.129608, 0.127974, 0.122307, 0.129858, 0.144379, 0.143449, 0.123516, 0.1231, 0.125453, 0.156804, 0.151849, 0.151806, 0.376394, 0.116255, 0.127806]"
C[NH2+]Cc1ccccc1Sc1ccccc1CO,"[-0.199076, -0.131574, -0.054129, 0.041554, -0.16213, -0.089278, -0.095491, -0.125796, 0.017775, -0.117052, 0.009706, -0.129151, -0.10162, -0.086094, -0.13774, 0.03674, 0.084672, -0.60436, 0.136126, 0.136126, 0.136126, 0.357053, 0.357053, 0.116725, 0.116725, 0.136149, 0.111597, 0.114033, 0.116926, 0.120617, 0.114033, 0.109657, 0.103694, 0.061524, 0.061524, 0.437355]"
CCOC(=O)C(CC)N1C(=O)COc2ccc(N)nc21,"[-0.361686, 0.118501, -0.254167, 0.588622, -0.599549, -0.002924, -0.109783, -0.33054, -0.201477, 0.521709, -0.584667, -0.085054, -0.248571, 0.079398, -0.115439, -0.276409, 0.455944, -0.718324, -0.514104, 0.242071, 0.116675, 0.121347, 0.119019, 0.072103, 0.075146, 0.113005, 0.082964, 0.096841, 0.105007, 0.107372, 0.100825, 0.141162, 0.118678, 0.144347, 0.14378, 0.363379, 0.374799]"
Clc1c(CN2C(=S)N(CCC)C(=O)C[C@@H]2C)cccc1,"[-0.105763, 0.095474, 0.027922, -0.049191, -0.150978, 0.348392, -0.595267, -0.20874, -0.007224, -0.099353, -0.320364, 0.589951, -0.597166, -0.334918, 0.190327, -0.386064, -0.133594, -0.100194, -0.088921, -0.156381, 0.110352, 0.110352, 0.082635, 0.082635, 0.071361, 0.071361, 0.104529, 0.104529, 0.104529, 0.155778, 0.155778, 0.056433, 0.130857, 0.130857, 0.130857, 0.121021, 0.113139, 0.116872, 0.128177]"
CC(C(=O)NC1CCN(c2ccccc2C(N)=O)C1)C(C)(C)C,"[-0.33946, -0.117511, 0.574241, -0.671004, -0.446689, 0.179782, -0.200443, -0.022651, -0.141685, 0.165158, -0.214692, -0.075855, -0.151923, -0.104021, -0.174081, 0.644665, -0.669768, -0.733622, -0.084135, 0.253583, -0.388209, -0.388209, -0.388209, 0.109988, 0.109988, 0.109988, 0.085724, 0.337152, 0.061361, 0.099381, 0.099381, 0.067709, 0.067709, 0.115672, 0.109967, 0.109454, 0.114372, 0.385965, 0.385965, 0.077664, 0.077664, 0.107737, 0.107737, 0.107737, 0.107737, 0.107737, 0.107737, 0.107737, 0.107737, 0.107737]"
N#CCc1cnn(-c2ccc(F)cc2)c1C(F)(F)F,"[-0.542458, 0.401697, -0.217466, 0.033692, -0.052766, -0.340141, 0.160916, 0.095694, -0.121418, -0.210209, 0.304199, -0.16363, -0.210535, -0.121276, -0.166446, 0.768665, -0.241871, -0.239515, -0.252357, 0.180803, 0.180803, 0.151349, 0.142579, 0.158556, 0.158556, 0.142579]"
CN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2ccccc21,"[-0.21467, -0.055421, 0.175746, -0.276705, -0.055731, 0.203566, -0.393539, 0.230169, -0.491129, 0.317618, -0.521395, 0.151127, -0.375662, -0.375662, -0.033016, -0.123628, -0.127808, -0.093333, -0.190186, 0.11767, 0.115559, 0.115559, 0.115559, 0.132632, 0.476064, 0.119668, 0.119668, 0.119668, 0.119668, 0.119668, 0.119668, 0.117856, 0.107165, 0.110086, 0.123501]"
Cc1nnc(Sc2c(F)cccc2C(=O)[O-])o1,"[-0.452685, 0.479886, -0.386548, -0.375564, 0.327403, 0.013719, -0.092748, 0.276402, -0.153831, -0.22147, -0.036704, -0.133843, -0.032947, 0.690799, -0.820019, -0.783084, -0.218289, 0.169539, 0.169539, 0.169539, 0.159632, 0.125542, 0.125732]"
Cn1c(=O)cc(NCCCn2ccnc2)n(Cc2ccccc2)c1=O,"[-0.202315, -0.178111, 0.557961, -0.688947, -0.519017, 0.392985, -0.371117, 0.027485, -0.191534, -0.031143, 0.04385, -0.128877, -0.042509, -0.551528, 0.085286, -0.203976, -0.067738, 0.066116, -0.147639, -0.083549, -0.092416, -0.083549, -0.147639, 0.604608, -0.651822, 0.121355, 0.121355, 0.121355, 0.181812, 0.31168, 0.091361, 0.091361, 0.080221, 0.080221, 0.097134, 0.097134, 0.154871, 0.127769, 0.14415, 0.118163, 0.118163, 0.116772, 0.106245, 0.100995, 0.106245, 0.116772]"
CCCn1c(=O)c(NC(=O)C2CCCC2)c2n(c1=O)CCCN2,"[-0.322779, -0.100055, 0.000503, -0.246922, 0.464477, -0.652548, -0.176931, -0.392655, 0.57525, -0.665515, -0.098252, -0.138024, -0.113137, -0.1114, -0.131647, 0.310338, -0.19783, 0.614999, -0.658479, -0.003433, -0.18379, 0.034255, -0.327456, 0.10512, 0.103818, 0.102887, 0.075075, 0.075693, 0.085649, 0.085107, 0.341965, 0.093593, 0.079445, 0.069823, 0.064616, 0.066833, 0.062336, 0.06205, 0.069935, 0.065323, 0.101013, 0.091632, 0.11742, 0.099595, 0.069982, 0.092865, 0.339254]"
CC(O)c1c(F)cccc1Oc1ccccc1C#N,"[-0.413048, 0.312251, -0.665803, -0.185748, 0.286043, -0.158964, -0.254191, -0.036753, -0.229127, 0.233453, -0.253402, 0.251791, -0.212833, -0.03015, -0.118228, -0.083016, -0.071637, 0.341249, -0.518453, 0.123792, 0.123792, 0.123792, 0.039954, 0.448419, 0.151525, 0.123117, 0.139503, 0.144225, 0.127049, 0.121457, 0.139937]"
CC1(Cn2cc(C(=O)N3CCCCC3)nn2)COC1,"[-0.393422, 0.12651, -0.130715, 0.191078, -0.128659, 0.014995, 0.506035, -0.660205, -0.152681, -0.027088, -0.1555, -0.121374, -0.1555, -0.027088, -0.311327, -0.181799, 0.015119, -0.384908, 0.015119, 0.11913, 0.11913, 0.11913, 0.127081, 0.127081, 0.198857, 0.08511, 0.08511, 0.08492, 0.08492, 0.074952, 0.074952, 0.08492, 0.08492, 0.08511, 0.08511, 0.080244, 0.080244, 0.080244, 0.080244]"
Cn1cc(C#N)c2c(-c3ccco3)c3c(nc12)-c1ccccc1C3=O,"[-0.236384, 0.056074, -0.038883, -0.096779, 0.350785, -0.566684, -0.091583, 0.072881, 0.155663, -0.188392, -0.203606, 0.050975, -0.149187, -0.188065, 0.218509, -0.430662, 0.255988, 0.009498, -0.10868, -0.067659, -0.092738, -0.075432, -0.087741, 0.44577, -0.506196, 0.134095, 0.134095, 0.134095, 0.188136, 0.158134, 0.15593, 0.134456, 0.118194, 0.119013, 0.117708, 0.11867]"
COC(C#Cc1ccccc1)n1nnc2ccccc12,"[-0.130155, -0.317862, 0.296039, -0.202391, -0.067462, 0.117873, -0.126715, -0.095296, -0.08614, -0.095296, -0.126715, 0.032614, -0.111447, -0.33715, 0.12736, -0.137174, -0.10417, -0.073292, -0.16545, 0.0788, 0.103884, 0.103884, 0.103884, 0.114854, 0.119096, 0.116318, 0.112496, 0.116318, 0.119096, 0.136278, 0.118915, 0.119214, 0.139794]"
OC1OCC(COc2cc(Cl)c(Cl)cc2Cl)OC1O,"[-0.6473, 0.323262, -0.366758, -0.00146, 0.136914, 0.001014, -0.225675, 0.221262, -0.273541, 0.1122, -0.102889, 0.074321, -0.109137, -0.191433, 0.053391, -0.098177, -0.386914, 0.322506, -0.642297, 0.466204, 0.047965, 0.086482, 0.086482, 0.064766, 0.098421, 0.098421, 0.167855, 0.165554, 0.05162, 0.466941]"
Cc1nc(C2CC[NH+]2C2CCOCC2)cc(N(C)C)n1,"[-0.441778, 0.509079, -0.533393, 0.277397, 0.059945, -0.195443, -0.030296, -0.069498, 0.145065, -0.237471, 0.083117, -0.357925, 0.083117, -0.237471, -0.36533, 0.38095, -0.03221, -0.222821, -0.222821, -0.560199, 0.141104, 0.141104, 0.141104, 0.142827, 0.113418, 0.113418, 0.128775, 0.128775, 0.294216, 0.092574, 0.108653, 0.108653, 0.064702, 0.064702, 0.064702, 0.064702, 0.108653, 0.108653, 0.159921, 0.112888, 0.112888, 0.112888, 0.112888, 0.112888, 0.112888]"
N#CC(C(=O)C1COCCO1)c1cc(F)cc(F)c1,"[-0.513064, 0.36248, -0.182369, 0.465728, -0.423026, 0.045097, -0.000747, -0.336584, 0.022657, 0.023311, -0.308128, 0.150997, -0.308677, 0.346986, -0.15898, -0.369392, 0.342619, -0.160494, -0.311512, 0.195039, 0.093407, 0.08448, 0.08448, 0.07832, 0.07832, 0.086732, 0.086732, 0.165515, 0.19456, 0.165515]"
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1,"[-0.365146, 0.120271, -0.274723, 0.616528, -0.636608, -0.188185, 0.301873, -0.410341, -0.480129, 0.400189, -0.438477, -0.216741, 0.630629, -0.602828, -0.290818, 0.126444, -0.365378, -0.130751, 0.118993, 0.118993, 0.118993, 0.07087, 0.07087, 0.132467, 0.132467, 0.132467, 0.148304, 0.148304, 0.148304, 0.148131, 0.073329, 0.073329, 0.119264, 0.119264, 0.119264, 0.10529, 0.10529]"
Clc1c(Cl)ccc2c1-c1[nH]c(=O)c(=O)[nH]c1C2(CC([O-])=O)C,"[-0.07328, 0.044075, 0.08984, -0.117022, -0.14745, -0.104563, 0.025817, -0.056331, 0.080157, -0.312508, 0.454269, -0.638684, 0.457165, -0.631537, -0.295656, 0.081859, 0.141294, -0.327705, 0.749648, -0.824179, -0.837689, -0.378713, 0.140509, 0.124788, 0.356966, 0.38141, 0.123511, 0.1157, 0.126362, 0.123078, 0.12887]"
O=C(NCC=C)/C(=C(/c1cc(OC)c(OC)c(OC)c1)C)C,"[-0.705801, 0.568928, -0.39189, 0.044449, -0.059472, -0.355129, -0.083315, 0.081772, 0.107484, -0.285488, 0.182758, -0.242288, -0.122939, 0.013424, -0.225072, -0.139377, 0.182758, -0.242288, -0.122939, -0.285488, -0.373542, -0.340799, 0.33675, 0.081452, 0.081452, 0.106784, 0.140917, 0.140917, 0.137422, 0.099676, 0.099676, 0.099676, 0.102862, 0.102862, 0.102862, 0.099676, 0.099676, 0.099676, 0.137422, 0.122534, 0.122534, 0.122534, 0.118965, 0.118965, 0.118965]"
CCC(C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.320417, -0.134503, 0.213954, -0.390754, -0.393358, 0.609882, -0.601732, 0.635936, -0.236208, -0.125557, -0.682077, 0.650364, -0.283906, 0.349915, -0.142747, -0.174996, 0.470628, -0.678675, 0.14584, -0.257311, -0.320857, -0.681049, 0.101385, 0.101385, 0.101385, 0.079303, 0.079303, 0.054344, 0.116223, 0.116223, 0.116223, 0.357856, 0.116692, 0.116692, 0.116692, 0.1934, 0.170301, 0.136741, 0.136741, 0.136741]"
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1,"[-0.429229, 0.405274, -0.429229, -0.231386, 0.140735, -0.104718, 0.047816, -0.200042, 0.012654, -0.2857, 0.525388, -0.695707, -0.083927, -0.119385, 0.003932, 0.334248, -0.549245, -0.073266, -0.211628, 0.276086, -0.278941, 0.133232, 0.133232, 0.133232, 0.133232, 0.133232, 0.133232, 0.16307, 0.139531, 0.138696, 0.130547, 0.150142, 0.135359, 0.134777, 0.154756]"
Cc1ccc(S(=O)(=O)N=c2sccn2C)cc1,"[-0.39013, 0.201041, -0.151952, -0.058891, -0.140105, 1.24397, -0.677077, -0.680134, -0.664355, 0.31898, 0.028739, -0.240664, -0.042246, 0.033807, -0.226344, -0.061748, -0.149821, 0.130187, 0.130187, 0.130187, 0.132532, 0.12822, 0.193309, 0.160686, 0.130289, 0.130289, 0.130289, 0.12822, 0.132532]"
CC(O)c1c(Cl)[nH]c2ccc(Br)cc12,"[-0.411949, 0.328892, -0.663278, -0.181555, 0.201138, -0.09188, -0.337847, 0.171238, -0.167261, -0.162078, 0.095966, -0.169912, -0.190462, -0.010706, 0.117311, 0.117311, 0.117311, 0.035254, 0.4325, 0.379702, 0.1368, 0.12323, 0.130273]"
CC(C)C1[NH2+]C(c2nccs2)Cc2ccsc21,"[-0.367128, 0.066253, -0.367128, 0.114903, -0.25831, 0.097692, 0.125461, -0.385261, 0.036722, -0.222643, 0.10459, -0.205038, 0.059066, -0.163865, -0.187842, 0.064939, -0.096397, 0.110597, 0.110597, 0.110597, 0.078832, 0.110597, 0.110597, 0.110597, 0.124491, 0.366207, 0.366207, 0.12496, 0.126937, 0.185018, 0.122469, 0.122469, 0.138365, 0.164449]"
O=C1c2ccc(F)cc2CC1c1ccc(F)cc1F,"[-0.566688, 0.462535, -0.134791, -0.035727, -0.242915, 0.337437, -0.159844, -0.290297, 0.154738, -0.199556, -0.113752, -0.058541, -0.088282, -0.255385, 0.325906, -0.163889, -0.370269, 0.277145, -0.147256, 0.125472, 0.159342, 0.169772, 0.113656, 0.113656, 0.124112, 0.121359, 0.152034, 0.190028]"
P(=O)(N1CCOCC1)(N1CCOCC1)C[NH+]1CC[NH+](C)CC1,"[1.009084, -0.641866, -0.417504, -0.049928, 0.037271, -0.239833, 0.037312, -0.036643, -0.359184, -0.049174, 0.036144, -0.24582, 0.037889, -0.038778, -0.312865, 0.025577, -0.073285, -0.076993, 0.035715, -0.253994, -0.075906, -0.077472, 0.046343, 0.087936, 0.027512, 0.101745, 0.108684, 0.0645, 0.056194, 0.125884, 0.048832, 0.088408, 0.045793, 0.099539, 0.069908, 0.104665, 0.078154, 0.119223, 0.172138, 0.144202, 0.237511, 0.141005, 0.124601, 0.151334, 0.125173, 0.289009, 0.166179, 0.163416, 0.166825, 0.130091, 0.152887, 0.129123, 0.163441]"
C[NH2+]Cc1cccc(N2CC(C)CS2(=O)=O)c1,"[-0.203298, -0.130081, -0.053761, 0.084013, -0.178515, -0.064489, -0.202871, 0.222549, -0.311283, -0.059929, 0.098446, -0.362268, -0.366602, 1.24452, -0.655485, -0.655485, -0.254314, 0.133238, 0.133238, 0.133238, 0.354714, 0.354714, 0.119119, 0.119119, 0.121507, 0.113417, 0.119282, 0.093531, 0.093531, 0.07302, 0.118538, 0.118538, 0.118538, 0.195973, 0.195973, 0.139626]"
Cc1nc(CNC(=O)c2cc(F)c(F)cc2Cl)ccc1C(C)O,"[-0.406858, 0.279461, -0.477627, 0.223513, -0.046381, -0.386757, 0.570623, -0.700556, -0.094784, -0.19862, 0.177842, -0.132827, 0.203563, -0.128101, -0.253799, 0.135591, -0.073304, -0.193761, -0.081157, -0.080538, 0.284168, -0.417041, -0.652045, 0.130369, 0.130369, 0.130369, 0.100958, 0.100958, 0.373531, 0.18197, 0.181, 0.133925, 0.131862, 0.052526, 0.123381, 0.123381, 0.123381, 0.431412]"
O=C1C(C)=C[C@@H](O)[C@]2([C@@H](C(C)C)C(=O)C[C@@H]2C)C1,"[-0.572677, 0.480084, 0.027942, -0.35826, -0.142057, 0.18784, -0.579456, 0.050539, -0.204335, 0.12054, -0.367177, -0.367177, 0.536706, -0.566305, -0.321831, 0.050135, -0.36229, -0.318138, 0.121522, 0.121522, 0.121522, 0.135216, 0.049966, 0.430632, 0.10239, 0.051622, 0.109497, 0.109497, 0.109497, 0.109497, 0.109497, 0.109497, 0.139279, 0.139279, 0.055985, 0.107447, 0.107447, 0.107447, 0.128829, 0.128829]"
CC1(C)CC(N(Cc2ccccc2)C(=O)c2cnccn2)C(C)(C)O1,"[-0.43195, 0.40831, -0.43195, -0.276315, 0.060512, -0.142605, -0.078877, 0.073994, -0.143159, -0.087349, -0.101904, -0.087349, -0.143159, 0.456544, -0.604658, 0.087335, 0.033562, -0.316561, 0.066036, 0.071963, -0.324584, 0.343833, -0.428916, -0.428916, -0.416497, 0.121531, 0.121531, 0.121531, 0.121531, 0.121531, 0.121531, 0.107434, 0.107434, 0.074583, 0.103692, 0.103692, 0.099829, 0.10875, 0.106866, 0.10875, 0.099829, 0.133904, 0.117689, 0.123347, 0.119612, 0.119612, 0.119612, 0.119612, 0.119612, 0.119612]"
O=C(Nc1nncs1)c1c[nH]c2c(Cl)cccc2c1=O,"[-0.5942, 0.579232, -0.389005, 0.336212, -0.377347, -0.265605, -0.016079, 0.061777, -0.28934, 0.163414, -0.219697, 0.148916, 0.057283, -0.090516, -0.120081, -0.076788, -0.087271, -0.09651, 0.419796, -0.569522, 0.346248, 0.183652, 0.146384, 0.352064, 0.148446, 0.131199, 0.117338]"
O=C([O-])C([NH2+]C1CC1)c1ccc(Br)s1,"[-0.752245, 0.672498, -0.791946, -0.017517, -0.227184, 0.113593, -0.253728, -0.253728, -0.035591, -0.130154, -0.159476, 0.01125, -0.053329, 0.060796, 0.146574, 0.360617, 0.360617, 0.097901, 0.135131, 0.135131, 0.135131, 0.135131, 0.155377, 0.155148]"
Clc1ccc(C2=Nn3c(nnc3C3CC3)SC2)s1,"[-0.050634, 0.065662, -0.179543, -0.100781, -0.067847, 0.255998, -0.275416, 0.068075, 0.185274, -0.390364, -0.392995, 0.274774, -0.092621, -0.204491, -0.210971, 0.014277, -0.230015, 0.066498, 0.158277, 0.157001, 0.119556, 0.113135, 0.12556, 0.122799, 0.123358, 0.162743, 0.182692]"
COc1cc(C[NH+](C)Cc2nnnn2C)ccc1SC,"[-0.12598, -0.244286, 0.239085, -0.278502, 0.092363, -0.098317, 0.055078, -0.255154, -0.145975, 0.244161, -0.337975, -0.130146, -0.18602, 0.168216, -0.26792, -0.179699, -0.101993, -0.047627, -0.119343, -0.342246, 0.109887, 0.109887, 0.109887, 0.148851, 0.146871, 0.146871, 0.312489, 0.151161, 0.151161, 0.151161, 0.184827, 0.184827, 0.155418, 0.155418, 0.155418, 0.136964, 0.120604, 0.143527, 0.143527, 0.143527]"
O=C(NC12CC3CC(C1)CC(C2)C3)/C=C/c1cc(OC)c(O)cc1,"[-0.691043, 0.586459, -0.454925, 0.291387, -0.237784, 0.048156, -0.196261, 0.050184, -0.23862, -0.194275, 0.047285, -0.234751, -0.193503, -0.288777, -0.046505, 0.082153, -0.270645, 0.145865, -0.234346, -0.12836, 0.227619, -0.552669, -0.234937, -0.140003, 0.343368, 0.084308, 0.084308, 0.048554, 0.071883, 0.071883, 0.048554, 0.084308, 0.084308, 0.071883, 0.071883, 0.048554, 0.084308, 0.084308, 0.071883, 0.071883, 0.139283, 0.104863, 0.136373, 0.107849, 0.107849, 0.107849, 0.469257, 0.145951, 0.11285]"
Cc1nc2c3cc(F)ccc3n(CCc3ccccc3)c2s1,"[-0.399718, 0.270499, -0.440284, 0.05742, -0.017786, -0.269666, 0.278335, -0.176007, -0.241299, -0.144827, 0.088962, -0.035364, -0.023708, -0.201576, 0.108397, -0.158355, -0.095369, -0.116279, -0.095369, -0.158355, 0.013882, -0.024143, 0.145785, 0.145785, 0.145785, 0.151684, 0.143761, 0.128178, 0.096821, 0.096821, 0.095126, 0.095126, 0.109622, 0.104953, 0.106588, 0.104953, 0.109622]"
C[NH2+]Cc1nc2c(C)c(Br)c(C)cc2o1,"[-0.201871, -0.116198, -0.126431, 0.405967, -0.474111, 0.067794, 0.080339, -0.357089, -0.033777, -0.107694, 0.138399, -0.374559, -0.249872, 0.181656, -0.215569, 0.138069, 0.138069, 0.138069, 0.358083, 0.358083, 0.172876, 0.172876, 0.125049, 0.125049, 0.125049, 0.125262, 0.125262, 0.125262, 0.155961]"
Cc1cn2nnc(C(=O)N3CCN(c4ccccc4)CC3)c2c(=O)[nH]1,"[-0.408114, 0.295522, -0.224517, 0.225912, -0.173475, -0.279741, 0.022021, 0.500401, -0.658014, -0.138909, -0.044066, -0.041266, -0.198027, 0.17671, -0.213083, -0.084595, -0.151882, -0.084595, -0.213083, -0.041266, -0.044066, -0.079829, 0.543419, -0.620439, -0.362887, 0.148753, 0.148753, 0.148753, 0.186184, 0.097991, 0.097991, 0.084572, 0.084572, 0.115702, 0.107381, 0.104024, 0.107381, 0.115702, 0.084572, 0.084572, 0.097991, 0.097991, 0.384983]"
O[C@@]12[C@@](C)([C@@H](C=NNC(=N)N)CC1)CCC(=NNC(=N)N)C2,"[-0.638865, 0.323129, 0.067352, -0.383398, -0.054518, 0.053449, -0.186492, -0.335668, 0.648686, -0.983106, -0.761962, -0.146746, -0.220755, -0.162697, -0.198648, 0.263453, -0.315247, -0.320798, 0.647498, -0.971986, -0.759916, -0.299218, 0.421094, 0.115679, 0.122846, 0.113832, 0.074464, 0.096502, 0.335293, 0.328519, 0.372708, 0.39265, 0.07814, 0.068915, 0.09464, 0.09224, 0.079699, 0.089802, 0.110855, 0.10739, 0.325475, 0.32583, 0.378845, 0.38111, 0.10731, 0.122615]"
CCOC(=O)c1sc2[nH]cc(C(=O)OCC)c(=O)c2c1C,"[-0.362243, 0.118545, -0.253882, 0.61826, -0.640554, -0.230578, 0.078012, 0.16732, -0.215603, 0.129237, -0.29195, 0.635275, -0.629853, -0.299276, 0.127754, -0.367287, 0.450651, -0.608438, -0.190601, 0.202852, -0.378751, 0.118881, 0.118881, 0.118881, 0.073353, 0.073353, 0.387948, 0.157419, 0.070832, 0.070832, 0.118881, 0.118881, 0.118881, 0.131363, 0.131363, 0.131363]"
Cc1cc(NCc2ccc(OC(F)F)c(Br)c2)nn1C,"[-0.392098, 0.20422, -0.434232, 0.327533, -0.449435, -0.005809, 0.085161, -0.11957, -0.188544, 0.214695, -0.355867, 0.596063, -0.239892, -0.239892, 0.019492, -0.101785, -0.181867, -0.584274, 0.169665, -0.245286, 0.136323, 0.136323, 0.136323, 0.164464, 0.313056, 0.077555, 0.077555, 0.122202, 0.158789, 0.08686, 0.1376, 0.12489, 0.12489, 0.12489]"
O=C(c1ccccc1)C1(Cn2cncn2)Oc2ccccc2C1O,"[-0.43982, 0.414177, -0.034651, -0.113707, -0.086434, -0.084794, -0.086434, -0.113707, 0.099397, -0.154651, 0.171409, 0.121792, -0.51726, 0.16564, -0.387377, -0.264885, 0.220491, -0.212513, -0.070956, -0.136483, -0.092339, -0.098698, 0.186424, -0.606087, 0.121489, 0.11496, 0.111385, 0.11496, 0.121489, 0.13605, 0.13605, 0.15965, 0.146515, 0.145922, 0.1118, 0.109088, 0.117224, 0.065189, 0.409695]"
CCc1cc(C(=O)[O-])c(NC(=O)C[NH+]2CC(C)CC(C)C2)s1,"[-0.320149, -0.101235, 0.04111, -0.191389, -0.191533, 0.702913, -0.812658, -0.778425, 0.156274, -0.369494, 0.585041, -0.620887, -0.208904, 0.014633, -0.080092, 0.055171, -0.355415, -0.206859, 0.057389, -0.360245, -0.074035, 0.001634, 0.102943, 0.102943, 0.102943, 0.092541, 0.092541, 0.134263, 0.325291, 0.170705, 0.170705, 0.320144, 0.118302, 0.118302, 0.066234, 0.110173, 0.110173, 0.110173, 0.08771, 0.08771, 0.066234, 0.110173, 0.110173, 0.110173, 0.118302, 0.118302]"
COC(=O)C1=C(C)C(c2ccccc2F)NC(=O)N1,"[-0.138779, -0.209572, 0.579833, -0.590562, -0.009426, 0.053607, -0.37516, 0.131912, -0.081409, -0.109766, -0.121249, -0.066251, -0.228184, 0.258823, -0.151164, -0.482327, 0.715378, -0.775994, -0.433448, 0.116636, 0.116636, 0.116636, 0.125414, 0.125414, 0.125414, 0.0805, 0.115959, 0.11256, 0.115938, 0.145771, 0.375611, 0.36125]"
C=CCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N,"[-0.317224, -0.058732, -0.044269, 0.048638, -0.166212, -0.246774, -0.232022, 1.102547, -0.651775, -0.651775, -0.130282, -0.072454, -0.15085, 0.196161, -0.386558, -0.15085, -0.072454, 0.344677, -0.641739, 0.145625, 0.145625, 0.096595, 0.118455, 0.118455, 0.123627, 0.130236, 0.128251, 0.128251, 0.128251, 0.130236, 0.123627, 0.382356, 0.382356]"
Cc1nc2ccc(-n3ncnc3C3(C#N)CCOCC3)cc2s1,"[-0.407124, 0.317219, -0.474483, 0.194949, -0.128574, -0.15986, 0.127437, 0.087359, -0.380495, 0.181774, -0.500109, 0.244392, 0.075843, 0.325643, -0.502608, -0.219437, 0.076622, -0.335247, 0.076622, -0.219437, -0.186141, 0.001649, -0.008683, 0.154911, 0.154911, 0.154911, 0.141624, 0.149056, 0.15271, 0.111962, 0.111962, 0.071813, 0.071813, 0.071813, 0.071813, 0.111962, 0.111962, 0.169464]"
CC(=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1,"[-0.483594, 0.572803, -0.590199, -0.177096, 0.053615, -0.130724, -0.202164, 0.170245, -0.128339, -0.2263, -0.2263, -0.202164, -0.130724, 0.053615, -0.130724, -0.202164, 0.170245, -0.128339, -0.2263, -0.2263, -0.202164, -0.130724, 0.15831, 0.15831, 0.15831, 0.098879, 0.110822, 0.115267, 0.103803, 0.103803, 0.103803, 0.103803, 0.103803, 0.103803, 0.115267, 0.110822, 0.110822, 0.115267, 0.103803, 0.103803, 0.103803, 0.103803, 0.103803, 0.103803, 0.115267, 0.110822]"
O=c1c2c(occ1C1C(C#N)=C(N)OC3=C1C(=O)CC(C)C3)cccc2,"[-0.597807, 0.415488, -0.139652, 0.248775, -0.142093, 0.110581, -0.161517, 0.053691, -0.303586, 0.379597, -0.631577, 0.471833, -0.65001, -0.211862, 0.305848, -0.24166, 0.504888, -0.585921, -0.304331, 0.108368, -0.364442, -0.262937, -0.203491, -0.046415, -0.108536, -0.072272, 0.140852, 0.082396, 0.395377, 0.405474, 0.122077, 0.130407, 0.058719, 0.10881, 0.110886, 0.110432, 0.126572, 0.129987, 0.149349, 0.121807, 0.121214, 0.114682]"
[NH3+]Cc1nc2c(Cl)cc(Br)c(Cl)c2o1,"[-0.410987, -0.077241, 0.418428, -0.462255, 0.081909, 0.109941, -0.080541, -0.201882, 0.071425, -0.075721, 0.009711, -0.05673, 0.140732, -0.196135, 0.395795, 0.397732, 0.411848, 0.176353, 0.176801, 0.170817]"
Clc1ccc(C(C2CCC2)[NH+]2CCC[NH2+]CC2)s1,"[-0.061696, 0.051634, -0.177614, -0.129446, -0.043775, 0.04603, -0.024345, -0.154778, -0.128263, -0.17818, -0.048234, -0.058753, -0.184311, -0.01516, -0.198432, -0.045498, -0.073042, 0.066085, 0.157509, 0.149828, 0.144598, 0.084921, 0.083827, 0.083827, 0.074664, 0.074664, 0.083827, 0.083827, 0.290636, 0.122206, 0.122206, 0.127419, 0.127419, 0.112058, 0.112058, 0.375922, 0.375922, 0.139055, 0.139055, 0.146165, 0.146165]"
CC(C)(C)OC(=O)N1CC([NH3+])C1c1cnc2ccccn12,"[-0.432595, 0.452974, -0.432595, -0.432595, -0.349863, 0.696651, -0.620928, -0.293663, -0.09253, 0.163066, -0.464275, 0.023119, 0.017502, -0.032201, -0.586691, 0.307865, -0.202229, -0.061152, -0.164167, 0.012514, -0.003373, 0.126453, 0.126453, 0.126453, 0.126453, 0.126453, 0.126453, 0.126453, 0.126453, 0.126453, 0.114214, 0.114214, 0.112763, 0.403134, 0.403134, 0.403134, 0.125967, 0.147103, 0.148886, 0.124507, 0.137875, 0.122159]"
[NH3+]Cc1cscc1-c1cc(Br)cs1,"[-0.429383, 0.022274, 0.025681, -0.277343, 0.134308, -0.233485, 0.013767, 0.011455, -0.222325, 0.100259, -0.113059, -0.255472, 0.090812, 0.397048, 0.397048, 0.397048, 0.113059, 0.113059, 0.19009, 0.177118, 0.157464, 0.190574]"
C#CC(=O)Nc1ccc(C[NH+]2CC[NH2+]CC2)s1,"[-0.174796, -0.139438, 0.635103, -0.650888, -0.378235, 0.175986, -0.241229, -0.133138, -0.0236, -0.084078, 0.00149, -0.087647, -0.037409, -0.192839, -0.037409, -0.087647, 0.009286, 0.284457, 0.380565, 0.137024, 0.149113, 0.147994, 0.147994, 0.324136, 0.144204, 0.144204, 0.136682, 0.136682, 0.375831, 0.375831, 0.136682, 0.136682, 0.144204, 0.144204]"
CS(=O)(=O)c1cccc(C[NH+]2CCOCC2)c1F,"[-0.560541, 1.227256, -0.679151, -0.679151, -0.237481, -0.04444, -0.101287, -0.073985, -0.048137, -0.08957, 0.00271, -0.093002, 0.037186, -0.335635, 0.037186, -0.093002, 0.262555, -0.134768, 0.216699, 0.216699, 0.216699, 0.139701, 0.132768, 0.154677, 0.150879, 0.150879, 0.320176, 0.134738, 0.134738, 0.091282, 0.091282, 0.091282, 0.091282, 0.134738, 0.134738]"
O[C@](C=Cc1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1,"[-0.635461, 0.304114, -0.200412, -0.110475, 0.088014, -0.116559, -0.162108, 0.152639, -0.153695, -0.162108, -0.116559, -0.148884, 0.16973, 0.114009, -0.514293, 0.168934, -0.406076, 0.050749, -0.171824, 0.112921, -0.444722, 0.112921, -0.171824, 0.446872, 0.129483, 0.113505, 0.122582, 0.134602, 0.134602, 0.122582, 0.137907, 0.137907, 0.161814, 0.14437, 0.132221, 0.09515, 0.09515, 0.132221]"
N#Cc1cccc(Br)c1I,"[-0.485841, 0.314586, 0.020658, -0.091442, -0.064711, -0.093336, 0.080764, -0.089564, -0.015396, -0.019047, 0.154451, 0.139216, 0.149663]"
[n+]1(C)c2n(cc1-c1ccc(C=NNC(=NC)N)cc1)cccc2,"[0.00385, -0.226924, 0.230394, 0.079555, -0.172796, 0.105104, 0.029081, -0.124246, -0.133803, 0.072459, -0.028013, -0.115426, -0.284141, 0.549227, -0.627111, -0.13926, -0.773603, -0.121556, -0.118241, 0.009838, -0.14611, -0.029793, -0.203736, 0.132264, 0.143493, 0.138586, 0.199714, 0.127598, 0.123586, 0.11028, 0.33461, 0.08205, 0.084685, 0.081009, 0.356789, 0.377769, 0.110295, 0.122268, 0.173373, 0.147542, 0.142085, 0.177254]"
N#Cc1ccccc1-c1cccc(CO)c1Br,"[-0.518702, 0.328208, -0.017943, -0.091675, -0.098466, -0.050573, -0.137271, 0.053283, 0.009841, -0.130334, -0.085869, -0.125062, 0.034301, 0.092479, -0.600961, 0.011469, -0.108283, 0.134922, 0.12581, 0.122948, 0.133381, 0.126999, 0.117734, 0.10811, 0.063493, 0.063493, 0.43867]"
CCC(C)N(C)c1ncc(Br)cc1N,"[-0.313887, -0.133352, 0.162317, -0.382999, -0.160347, -0.210943, 0.239696, -0.428907, 0.015529, 0.042745, -0.150212, -0.206861, 0.173932, -0.703752, 0.099708, 0.099708, 0.099708, 0.073795, 0.073795, 0.043769, 0.112167, 0.112167, 0.112167, 0.100866, 0.100866, 0.100866, 0.100479, 0.148758, 0.339112, 0.339112]"
COc1cn(CC(=O)NCC2CC3C=CC2C3)c(CO)cc1=O,"[-0.13143, -0.218243, 0.082977, -0.133621, 0.026428, -0.200013, 0.572602, -0.692931, -0.389811, -0.012362, -0.014433, -0.193761, 0.031822, -0.167141, -0.166423, -0.003949, -0.198323, 0.174022, 0.058532, -0.59122, -0.355166, 0.378371, -0.712503, 0.11021, 0.11021, 0.11021, 0.166973, 0.1659, 0.1659, 0.338651, 0.080326, 0.080326, 0.058502, 0.084057, 0.084057, 0.067656, 0.114197, 0.114205, 0.073987, 0.082531, 0.082531, 0.090125, 0.090125, 0.441133, 0.144761]"
CC(C)C(NC(=O)c1cnn2cc(CCO)cnc12)C(F)(F)F,"[-0.368668, 0.104281, -0.374194, -0.056344, -0.426269, 0.589116, -0.670188, -0.26536, 0.046285, -0.384139, 0.163075, -0.015236, 0.02571, -0.216583, 0.137639, -0.64024, 0.096157, -0.414696, 0.274756, 0.733623, -0.249124, -0.258537, -0.248105, 0.112331, 0.112331, 0.112331, 0.07321, 0.112331, 0.112331, 0.112331, 0.115076, 0.326204, 0.163305, 0.178622, 0.107158, 0.107158, 0.056436, 0.056436, 0.43703, 0.122422]"
C[C@]12C[N@H+]3CC[N@H+](C[C@H](C3)[C@]13NC(=O)NC3=O)C2,"[-0.39172, 0.111345, -0.123758, 0.033293, -0.071177, -0.071177, 0.033293, -0.091692, -0.07181, -0.091692, 0.05943, -0.495411, 0.736367, -0.686388, -0.499427, 0.54722, -0.547647, -0.123758, 0.134315, 0.134315, 0.134315, 0.143299, 0.143299, 0.353032, 0.135463, 0.135463, 0.135463, 0.135463, 0.353032, 0.140698, 0.140698, 0.155718, 0.140698, 0.140698, 0.375483, 0.426662, 0.143299, 0.143299]"
O=C(OC(C)(C)C)N1C2=CC(=O)c3n[nH]c(C)c3[C@@]23[C@@H](C1)C3,"[-0.605011, 0.710791, -0.341964, 0.45639, -0.434797, -0.434797, -0.434797, -0.205177, 0.242826, -0.384249, 0.467285, -0.646332, 0.009762, -0.391058, -0.112042, 0.211927, -0.391194, -0.132326, 0.059835, -0.059066, -0.025774, -0.260967, 0.128177, 0.128177, 0.128177, 0.128177, 0.128177, 0.128177, 0.128177, 0.128177, 0.128177, 0.146971, 0.368171, 0.138671, 0.138671, 0.138671, 0.125108, 0.102569, 0.102569, 0.142871, 0.142871]"
COc1c(O)cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1O,"[-0.129114, -0.233934, -0.010769, 0.255673, -0.521284, -0.294207, 0.041412, 0.293788, -0.387354, 0.497085, -0.654588, -0.278487, 0.265384, -0.49426, -0.039735, -0.237327, -0.133329, 0.306453, -0.496646, -0.400902, 0.291552, -0.177863, -0.294207, 0.255673, -0.521284, 0.101614, 0.101614, 0.101614, 0.457232, 0.147247, 0.169779, 0.450985, 0.101614, 0.101614, 0.101614, 0.472197, 0.186669, 0.147247, 0.457232]"
[NH3+]CC#Cc1ccsc1C[NH+]1CCCC1CCCO,"[-0.446649, 0.078983, -0.109756, -0.12355, 0.078746, -0.150071, -0.173868, 0.10398, -0.056331, -0.08117, -0.043144, -0.032605, -0.129188, -0.178866, 0.131925, -0.200227, -0.155647, 0.132886, -0.663959, 0.403763, 0.403763, 0.403763, 0.137988, 0.137988, 0.146902, 0.17652, 0.14235, 0.14235, 0.324732, 0.102757, 0.102757, 0.091632, 0.091632, 0.09842, 0.09842, 0.105107, 0.096778, 0.096778, 0.08204, 0.08204, 0.050065, 0.050065, 0.449902]"
Cc1ccc(Br)nc1Br,"[-0.372209, 0.093103, -0.059842, -0.176717, 0.271553, -0.127217, -0.419784, 0.214994, -0.110441, 0.130288, 0.130288, 0.130288, 0.140701, 0.154993]"
[O-]C(=O)C(O)CCCCCCC#C/C=C\C#Cc1occc1,"[-0.806948, 0.66264, -0.833921, 0.115332, -0.628672, -0.188456, -0.116722, -0.124263, -0.129607, -0.119993, -0.094513, -0.054385, -0.167926, -0.015924, -0.077165, -0.047044, -0.197, 0.242289, -0.178939, 0.039211, -0.201106, -0.21956, 0.071492, 0.408639, 0.086966, 0.087424, 0.063297, 0.07213, 0.071046, 0.069292, 0.071491, 0.064841, 0.074294, 0.076989, 0.108935, 0.104787, 0.130711, 0.131065, 0.133806, 0.153152, 0.162315]"
N#CC1([NH2+]CC(F)(F)F)CC[NH+](Cc2ccccc2)C1,"[-0.383142, 0.245398, 0.237411, -0.211547, -0.24716, 0.782131, -0.243254, -0.243254, -0.243254, -0.242576, -0.033136, 0.024459, -0.10965, 0.063734, -0.146792, -0.095738, -0.095736, -0.095738, -0.146792, -0.147352, 0.376754, 0.376754, 0.197947, 0.197947, 0.166742, 0.166742, 0.137818, 0.137818, 0.330027, 0.147698, 0.147698, 0.124476, 0.110404, 0.10959, 0.110404, 0.124476, 0.184346, 0.184346]"
Fc1ccc([C@](O)(Cc2nc(OC)nc(OC)c2)C)cc1,"[-0.173591, 0.289204, -0.233163, -0.102273, -0.019624, 0.380965, -0.633257, -0.290983, 0.382414, -0.638116, 0.599975, -0.267025, -0.122871, -0.553977, 0.482622, -0.221797, -0.128312, -0.390579, -0.441229, -0.100426, -0.233894, 0.145445, 0.114338, 0.433642, 0.118622, 0.118622, 0.113727, 0.113727, 0.113727, 0.111392, 0.111392, 0.111392, 0.165892, 0.128079, 0.128079, 0.128079, 0.114338, 0.145445]"
ClC1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,"[-0.172765, 0.151048, -0.201894, 0.010737, -0.314604, 1.124475, -0.626059, -0.629617, -0.14014, -0.075545, -0.149038, 0.193116, -0.386337, -0.148667, -0.07558, -0.005545, -0.197, 0.151264, 0.074739, 0.103418, 0.12887, 0.130379, 0.13109, 0.127309, 0.127161, 0.130606, 0.128128, 0.070978, 0.100994, 0.113442, 0.125035]"
Nc1nc(C(F)(F)F)c(Br)nc1Br,"[-0.794897, 0.400406, -0.323068, -0.021021, 0.747428, -0.231487, -0.247498, -0.247429, 0.216981, -0.043957, -0.30998, 0.157136, -0.042994, 0.370515, 0.369865]"
O=C(OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1)C,"[-0.571085, 0.716661, -0.323, 0.159326, -0.212174, 0.451411, -0.57137, 0.546111, -0.600003, 0.526746, -0.070952, -0.217501, -0.215232, -0.605915, 0.531524, -0.069823, -0.220709, -0.216858, -0.612345, -0.516533, 0.113989, 0.126512, 0.115969, 0.112081, 0.10325, 0.111683, 0.1054, 0.114737, 0.105642, 0.117598, 0.112488, 0.116261, 0.110695, 0.105338, 0.170795, 0.183436, 0.165847]"
Cc1cccc(C(=O)N2CCC(C3=CCN(CC(N)=O)CC3)CC2)c1,"[-0.379798, 0.174033, -0.163325, -0.080851, -0.142057, -0.031177, 0.499012, -0.702254, -0.136451, -0.01288, -0.176377, 0.001739, 0.069176, -0.216779, -0.014186, -0.225888, -0.184433, 0.646685, -0.688405, -0.748262, -0.02502, -0.192713, -0.175852, -0.019582, -0.191365, 0.121544, 0.121605, 0.12199, 0.113226, 0.110659, 0.118857, 0.072235, 0.087478, 0.085751, 0.087871, 0.05971, 0.108516, 0.077336, 0.062475, 0.099383, 0.116335, 0.392099, 0.392207, 0.057204, 0.074181, 0.087893, 0.094242, 0.082192, 0.100635, 0.077249, 0.071606, 0.122529]"
CCN(CCC(=O)OC)C(=O)C#Cc1ccccc1,"[-0.353357, 0.012915, -0.131215, -0.011264, -0.328935, 0.671317, -0.605891, -0.269139, -0.130264, 0.570553, -0.685575, -0.248379, -0.002473, 0.104566, -0.126324, -0.093494, -0.083751, -0.093494, -0.126324, 0.114285, 0.114285, 0.114285, 0.086853, 0.086853, 0.091383, 0.091383, 0.14786, 0.14786, 0.112903, 0.112903, 0.112903, 0.123945, 0.117282, 0.114319, 0.117282, 0.123945]"
CC(=O)Nc1ccc2[nH+]c(C=Cc3ccc(N(C)C)cc3)c(=O)oc2c1,"[-0.495075, 0.68036, -0.707026, -0.425127, 0.261576, -0.18573, -0.141551, 0.098658, -0.223476, 0.133983, -0.225565, -0.032132, 0.047904, -0.080244, -0.204843, 0.213223, 0.062249, -0.24718, -0.24718, -0.204843, -0.080244, 0.557918, -0.526707, -0.218512, 0.202955, -0.28781, 0.164873, 0.164873, 0.164873, 0.370056, 0.139054, 0.158493, 0.384294, 0.140543, 0.142044, 0.128604, 0.129701, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.129701, 0.128604, 0.184257]"
O=c1cc(CO)oc(C(Nc2ncccn2)c2ccc(F)cc2)c1O,"[-0.620744, 0.411349, -0.369215, 0.294354, 0.034818, -0.598251, -0.153739, 0.109319, 0.074154, -0.442355, 0.556642, -0.511295, 0.174357, -0.24945, 0.174357, -0.511295, 0.014397, -0.10227, -0.22674, 0.297296, -0.171847, -0.22674, -0.10227, 0.075976, -0.472959, 0.166477, 0.096853, 0.096853, 0.449315, 0.081246, 0.321532, 0.1031, 0.140322, 0.1031, 0.121118, 0.14864, 0.14864, 0.121118, 0.443833]"
Fc1c(F)c(F)c(C2CCCC[NH2+]2)c(F)c1F,"[-0.088989, 0.118136, 0.070973, -0.096336, 0.168982, -0.103539, -0.183196, 0.142102, -0.173366, -0.127448, -0.155097, 0.001265, -0.220789, 0.168982, -0.103539, 0.070973, -0.096336, 0.118195, 0.100631, 0.100631, 0.076664, 0.076664, 0.094788, 0.094788, 0.10221, 0.10221, 0.37022, 0.37022]"
Cn1c(S(C)=O)nc2c(Cl)cc(Cl)cc2c1=O,"[-0.229185, -0.048759, 0.211606, 0.626271, -0.465674, -0.685791, -0.408272, 0.175032, 0.108487, -0.090834, -0.187148, 0.172525, -0.107205, -0.15418, -0.092885, 0.509398, -0.599508, 0.131224, 0.138826, 0.131982, 0.179597, 0.17062, 0.193706, 0.176178, 0.14399]"
Nc1nnnn1CC(=O)OCc1cccc(Br)c1,"[-0.661768, 0.486022, -0.491582, -0.130191, -0.206689, 0.040878, -0.222095, 0.63692, -0.583541, -0.286096, 0.029216, 0.082126, -0.144937, -0.064741, -0.148016, 0.123162, -0.146351, -0.191279, 0.401176, 0.401176, 0.186593, 0.186593, 0.09479, 0.09479, 0.121435, 0.12037, 0.132406, 0.13963]"
CCOc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,"[-0.375332, 0.12274, -0.273833, 0.167849, -0.202689, -0.090687, -0.149882, -0.006754, -0.050051, -0.17062, 0.64644, -0.66472, -0.70095, 0.40551, -0.496973, -0.002827, 0.083449, -0.163939, -0.097657, -0.116599, -0.099507, -0.153457, -0.247155, 0.137585, 0.119701, 0.119701, 0.119701, 0.070995, 0.070995, 0.134961, 0.118954, 0.125178, 0.15653, 0.393712, 0.393712, 0.074746, 0.074746, 0.10529, 0.106281, 0.103285, 0.106281, 0.10529]"
Cc1oc(-c2ccccc2)nc1CS(=O)(=O)c1ncccc1Cl,"[-0.402672, 0.222899, -0.209222, 0.35398, -0.017002, -0.110505, -0.09343, -0.083005, -0.09343, -0.110505, -0.520546, 0.08632, -0.351795, 1.139449, -0.657726, -0.657726, -0.026779, -0.324267, 0.104458, -0.077599, -0.089857, 0.112886, -0.046487, 0.14758, 0.14758, 0.14758, 0.115843, 0.114983, 0.111451, 0.114983, 0.115843, 0.203984, 0.203984, 0.116025, 0.146868, 0.165861]"
CC(C)(C)C([NH3+])c1nc(-c2c(O)cccc2O)cs1,"[-0.385956, 0.225142, -0.402083, -0.409016, 0.07124, -0.453075, 0.129187, -0.448982, 0.237171, -0.227844, 0.323145, -0.540981, -0.30322, -0.032832, -0.304549, 0.325263, -0.532965, -0.263101, 0.102755, 0.120278, 0.120278, 0.120278, 0.120278, 0.120278, 0.120278, 0.120278, 0.120278, 0.120278, 0.124876, 0.394017, 0.394017, 0.394017, 0.462024, 0.137965, 0.106963, 0.137965, 0.462024, 0.194331]"
CC1(c2ccc3c(c2)CCCS3(=O)=O)CC(O)CC[NH2+]1,"[-0.42826, 0.270972, 0.051923, -0.153745, -0.061955, -0.172493, 0.127866, -0.183207, -0.186362, -0.095986, -0.324799, 1.175246, -0.697928, -0.697928, -0.290558, 0.273786, -0.655274, -0.237913, 0.017882, -0.267864, 0.143125, 0.143125, 0.143125, 0.154228, 0.13204, 0.141765, 0.108692, 0.108692, 0.099924, 0.099924, 0.18254, 0.18254, 0.12002, 0.12002, 0.035147, 0.4426, 0.112524, 0.112524, 0.114789, 0.114789, 0.362232, 0.362232]"
S(=O)(=O)(CC(=O)OC)C[C@@]1(C)OO[C@@H]2[C@](O)(C)CC[C@H]1C2,"[1.243862, -0.686047, -0.686047, -0.499847, 0.69778, -0.60433, -0.250997, -0.130775, -0.421101, 0.337763, -0.443524, -0.23205, -0.179554, 0.085797, 0.338842, -0.645394, -0.422527, -0.234725, -0.145985, -0.056684, -0.226934, 0.238276, 0.238276, 0.116345, 0.116345, 0.116345, 0.199028, 0.199028, 0.133947, 0.133947, 0.133947, 0.060272, 0.418192, 0.124412, 0.124412, 0.124412, 0.094581, 0.094581, 0.08948, 0.08948, 0.093028, 0.112072, 0.112072]"
NC(C(=O)[O-])(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.733963, -0.029851, 0.670479, -0.761646, -0.777641, 0.121911, -0.298181, 0.347773, -0.161234, -0.371971, 0.345906, -0.160488, -0.298598, 0.725892, -0.255642, -0.247579, -0.259283, 0.323897, 0.323897, 0.151482, 0.193355, 0.151482]"
O=C(N)c1c2c(n(C)c1)-c1nc(Nc3ccccc3)ncc1CC2(C)C,"[-0.734794, 0.664778, -0.683793, -0.196632, -0.045342, -0.025573, 0.098789, -0.23012, -0.099253, 0.221663, -0.513812, 0.529164, -0.412483, 0.251397, -0.218492, -0.08481, -0.147492, -0.079029, -0.214594, -0.486105, 0.085674, -0.053314, -0.206996, 0.21648, -0.387554, -0.382775, 0.387496, 0.386825, 0.108899, 0.129972, 0.116139, 0.149065, 0.351651, 0.13276, 0.106992, 0.103469, 0.10713, 0.094367, 0.10048, 0.091943, 0.098959, 0.110049, 0.117606, 0.109961, 0.108436, 0.109058, 0.113763]"
Cc1ccc(S(=O)(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1,"[-0.382123, 0.192533, -0.148601, -0.073428, -0.137214, 1.114434, -0.636791, -0.636791, -0.342708, 0.082139, -0.346546, 0.006482, 0.553893, -0.635793, -0.431065, 0.3941, -0.424094, -0.322951, 0.313669, -0.073428, -0.148601, 0.127487, 0.127487, 0.127487, 0.127939, 0.127985, 0.167357, 0.187019, 0.15713, 0.15713, 0.15713, 0.362809, 0.127985, 0.127939]"
Cc1cc(C)c(-c2cc(C[NH3+])c(C)n2C2CC2)c(C)c1,"[-0.373188, 0.170237, -0.252439, 0.136663, -0.373235, -0.097658, 0.109033, -0.318411, -0.117777, 0.042321, -0.442949, 0.126972, -0.384906, -0.066633, 0.090057, -0.245879, -0.245879, 0.136663, -0.373235, -0.252439, 0.117101, 0.117101, 0.117101, 0.112016, 0.116357, 0.116357, 0.116357, 0.142221, 0.099278, 0.099278, 0.390058, 0.390058, 0.390058, 0.126664, 0.126664, 0.126664, 0.075029, 0.123309, 0.123309, 0.123309, 0.123309, 0.116357, 0.116357, 0.116357, 0.112016]"
COc1ccccc1-c1c(C[NH3+])nnn1C(C)c1ccccc1,"[-0.128384, -0.217727, 0.230188, -0.237053, -0.06028, -0.127823, -0.095229, -0.083876, 0.036458, 0.068871, 0.021064, -0.428252, -0.333294, -0.194193, 0.097158, 0.10904, -0.377067, 0.039199, -0.139775, -0.089873, -0.106031, -0.089873, -0.139775, 0.107261, 0.107261, 0.107261, 0.13241, 0.114889, 0.108258, 0.109889, 0.122083, 0.122083, 0.399728, 0.399728, 0.399728, 0.096324, 0.125621, 0.125621, 0.125621, 0.109937, 0.107512, 0.107862, 0.107512, 0.109937]"
O=C([O-])Cc1csc(-c2c(-c3ccco3)[nH]c3ccccc23)n1,"[-0.834296, 0.752588, -0.839369, -0.335479, 0.260685, -0.278747, 0.049028, 0.214325, -0.165488, 0.106137, 0.136407, -0.215052, -0.201891, 0.032312, -0.155458, -0.309564, 0.174452, -0.19925, -0.112322, -0.131686, -0.137725, -0.015302, -0.479058, 0.125021, 0.125021, 0.17899, 0.151122, 0.152735, 0.128326, 0.370721, 0.13213, 0.105849, 0.10509, 0.10975]"
O=C1[C@@]2(OC2)[C@]2(C)[C@]3(O[C@@H]13)[C@@H](O)[C@H]1[C@H]2[C@@H](O)C(C)(C)C1,"[-0.458741, 0.421704, 0.089863, -0.322672, -0.062231, 0.029122, -0.379191, 0.134921, -0.307233, -0.040198, 0.205956, -0.63544, -0.076271, -0.103861, 0.190381, -0.617209, 0.172446, -0.389594, -0.389594, -0.207598, 0.12666, 0.12666, 0.125982, 0.125982, 0.125982, 0.154701, 0.06014, 0.441853, 0.080619, 0.085662, 0.034418, 0.413894, 0.110652, 0.110652, 0.110652, 0.110652, 0.110652, 0.110652, 0.089487, 0.089487]"
[O-]C(=O)[C@]1(C)N(C(=O)c2ccccc2)[C@H](Cc2ccccc2)C=C1,"[-0.812148, 0.645953, -0.772927, 0.164506, -0.392063, -0.216198, 0.516822, -0.665183, -0.044235, -0.116217, -0.084907, -0.092435, -0.084786, -0.121543, 0.139134, -0.228317, 0.111784, -0.152101, -0.098296, -0.118737, -0.096558, -0.155609, -0.144292, -0.169609, 0.117847, 0.12294, 0.123023, 0.12056, 0.110022, 0.11031, 0.112091, 0.12511, 0.057641, 0.087228, 0.09673, 0.095417, 0.106601, 0.104385, 0.105882, 0.108578, 0.133752, 0.149847]"
Clc1c2c3c4n(c(=S)[nH]c4c1)CC[N@@H+](CC=C(C)C)[C@@H]3CC2,"[-0.119208, 0.101937, 0.008243, -0.054534, 0.039186, -0.079282, 0.383451, -0.729372, -0.312926, 0.173373, -0.244431, -0.029452, -0.06786, -0.034812, -0.022758, -0.255256, 0.215982, -0.388548, -0.384849, 0.084035, -0.170012, -0.149135, 0.400242, 0.171725, 0.10701, 0.124391, 0.142436, 0.14664, 0.322066, 0.123794, 0.118729, 0.119661, 0.125421, 0.125837, 0.121812, 0.116258, 0.120478, 0.120294, 0.135348, 0.099866, 0.099191, 0.097856, 0.097173]"
CCS(=O)(=O)N(CC[NH2+]C)c1c(C)cccc1C,"[-0.297243, -0.278083, 1.197831, -0.644501, -0.644501, -0.32864, -0.053078, -0.029826, -0.13831, -0.204612, 0.042752, 0.099755, -0.373428, -0.166498, -0.083712, -0.166498, 0.099755, -0.373428, 0.1214, 0.1214, 0.1214, 0.169865, 0.169865, 0.106534, 0.106534, 0.108051, 0.108051, 0.368412, 0.368412, 0.133628, 0.133628, 0.133628, 0.122374, 0.122374, 0.122374, 0.113512, 0.110194, 0.113512, 0.122374, 0.122374, 0.122374]"
Cc1cc(-c2nc3c(s2)C(O)C[NH2+]C3)c(C)o1,"[-0.409797, 0.282649, -0.302697, -0.129599, 0.206465, -0.446258, 0.162838, -0.162326, 0.046746, 0.239118, -0.628698, -0.052127, -0.182662, -0.045576, 0.279236, -0.4157, -0.214514, 0.140252, 0.140252, 0.140252, 0.155937, 0.059191, 0.441234, 0.122955, 0.122955, 0.374435, 0.374435, 0.134703, 0.134703, 0.143866, 0.143866, 0.143866]"
Cn1c(CNc2cccc[nH+]2)c(C#N)c2ccccc12,"[-0.233597, 0.019966, 0.137233, -0.041862, -0.487669, 0.397583, -0.204788, 0.034436, -0.145629, 0.115555, -0.207834, -0.177002, 0.36383, -0.572847, -0.005107, -0.133308, -0.117554, -0.0973, -0.182947, 0.099755, 0.132657, 0.132657, 0.132657, 0.100718, 0.100718, 0.326454, 0.162705, 0.148436, 0.163004, 0.166691, 0.399814, 0.119659, 0.110214, 0.111517, 0.131184]"
O=c1n(-c2ccccc2)c(=O)n2c(=O)n(-c3ccccc3)c(=O)n12,"[-0.504913, 0.626795, -0.268787, 0.194781, -0.174989, -0.074117, -0.093418, -0.074117, -0.174989, 0.626795, -0.504913, -0.210009, 0.626795, -0.504913, -0.268787, 0.194781, -0.174989, -0.074117, -0.093418, -0.074117, -0.174989, 0.626795, -0.504913, -0.210009, 0.141182, 0.11676, 0.115996, 0.11676, 0.141182, 0.141182, 0.11676, 0.115996, 0.11676, 0.141182]"
CCn1nc2c3cc(-c4ccc(C(C)C)cc4)nn3ccn2c1=O,"[-0.348112, 0.025942, -0.004163, -0.396455, 0.233982, 0.056347, -0.284087, 0.167426, 0.024033, -0.120827, -0.15196, 0.088338, 0.085063, -0.360014, -0.360014, -0.15196, -0.120827, -0.392187, 0.200951, -0.104968, -0.027533, -0.118984, 0.541286, -0.65077, 0.115188, 0.115188, 0.115188, 0.0916, 0.0916, 0.177869, 0.110257, 0.110832, 0.053524, 0.104928, 0.104928, 0.104928, 0.104928, 0.104928, 0.104928, 0.110832, 0.110257, 0.178267, 0.159318]"
Clc1ccc(CN(C(=O)/C=C/[C@@H](Cl)C)CCOC)cc1,"[-0.15717, 0.148945, -0.155119, -0.122841, 0.06751, -0.077761, -0.156112, 0.546053, -0.67653, -0.240238, -0.07908, 0.189493, -0.248564, -0.381646, -0.062128, 0.040829, -0.302003, -0.134899, -0.122841, -0.155119, 0.133788, 0.121753, 0.107815, 0.107815, 0.138396, 0.128425, 0.101936, 0.127114, 0.127114, 0.127114, 0.093053, 0.093053, 0.065545, 0.065545, 0.095071, 0.095071, 0.095071, 0.121753, 0.133788]"
CC(C)(Cn1c(=O)[nH]c2ccccc2c1=O)C(N)=O,"[-0.37969, 0.085717, -0.37969, -0.046469, -0.235688, 0.664782, -0.662906, -0.422183, 0.256408, -0.204471, -0.041618, -0.123717, -0.06759, -0.170373, 0.522793, -0.593894, 0.619407, -0.70366, -0.710948, 0.120808, 0.120808, 0.120808, 0.120808, 0.120808, 0.120808, 0.093525, 0.093525, 0.39053, 0.150526, 0.117362, 0.118956, 0.116588, 0.393964, 0.393964]"
O=C(Nc1nccn1Cc1ccc(Br)cc1)c1ccoc1,"[-0.618256, 0.599992, -0.452229, 0.43846, -0.574537, -0.047123, -0.121307, -0.06789, -0.078592, 0.07639, -0.129135, -0.136064, 0.109114, -0.150133, -0.136064, -0.129135, -0.160557, -0.208081, 0.029667, -0.111189, 0.035172, 0.32307, 0.130828, 0.151843, 0.126806, 0.126806, 0.123468, 0.132937, 0.132937, 0.123468, 0.158565, 0.142717, 0.158046]"
CCc1nnsc1C(=O)N1CCC(C(N)=O)(c2ccccc2)CC1,"[-0.31472, -0.130319, 0.176261, -0.167025, -0.21239, 0.231235, -0.189128, 0.517088, -0.654535, -0.144011, -0.014311, -0.191224, -0.009512, 0.609512, -0.690941, -0.691248, 0.054098, -0.148952, -0.092787, -0.110264, -0.092787, -0.148952, -0.191224, -0.014311, 0.110394, 0.110394, 0.110394, 0.103053, 0.103053, 0.086944, 0.086944, 0.103596, 0.103596, 0.384879, 0.384879, 0.114278, 0.107831, 0.107019, 0.107831, 0.114278, 0.103596, 0.103596, 0.086944, 0.086944]"
C[NH+]1CCc2c(c(NCCc3ccccc3)nc3[nH]nc(N)c23)C1,"[-0.246221, 0.039731, -0.036434, -0.191513, 0.125497, -0.157232, 0.377549, -0.371504, 0.044408, -0.196512, 0.10947, -0.163801, -0.097533, -0.115167, -0.097533, -0.163801, -0.579449, 0.335439, -0.200913, -0.539163, 0.376613, -0.720094, -0.266367, -0.061518, 0.144221, 0.144221, 0.144221, 0.341592, 0.120773, 0.120773, 0.125096, 0.125096, 0.315847, 0.05802, 0.05802, 0.097684, 0.097684, 0.112243, 0.105256, 0.1058, 0.105256, 0.112243, 0.362237, 0.367851, 0.367851, 0.132033, 0.132033]"
P([O-])([O-])(=O)C([O-])=[NH+]c1cc(OC)c(OC)c(OC)c1,"[1.208368, -0.911396, -0.914014, -0.95383, 0.307574, -0.505708, -0.371768, 0.30652, -0.360405, 0.162621, -0.227065, -0.119665, -0.021646, -0.218093, -0.12193, 0.169268, -0.201694, -0.119381, -0.3344, 0.27661, 0.122716, 0.082571, 0.070041, 0.071522, 0.073309, 0.063605, 0.076614, 0.094498, 0.066415, 0.096918, 0.131825]"
Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1,"[-0.256589, 0.226158, -0.344272, -0.087519, 0.779123, -0.25703, -0.25703, -0.25703, -0.047952, 0.112767, -0.602112, -0.00012, -0.079219, 0.033548, -0.093235, -0.223498, 0.305636, -0.168033, -0.223498, -0.093235, 0.135542, 0.135542, 0.135542, 0.062112, 0.062112, 0.436453, 0.125311, 0.157607, 0.157607, 0.125311]"
CCN(c1ccc(NC(=O)CC[NH3+])cn1)C(C)(C)C,"[-0.349574, 0.029784, -0.230424, 0.338022, -0.233348, -0.131562, 0.158637, -0.424376, 0.602399, -0.637477, -0.319818, 0.070836, -0.467059, -0.007358, -0.455238, 0.359002, -0.41509, -0.41509, -0.41509, 0.106858, 0.106858, 0.106858, 0.062101, 0.062101, 0.134936, 0.141118, 0.371397, 0.142879, 0.142879, 0.089893, 0.089893, 0.407704, 0.407704, 0.407704, 0.088397, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282]"
O=C([O-])C(c1cccc(Br)n1)C1CC1,"[-0.843778, 0.716613, -0.799187, -0.20547, 0.283821, -0.189477, -0.000374, -0.200665, 0.276041, -0.156843, -0.43891, -0.004637, -0.239621, -0.239621, 0.101295, 0.129727, 0.126016, 0.153703, 0.081197, 0.112543, 0.112543, 0.112543, 0.112543]"
Cc1ccn(C(=O)c2ccnn2C)c(=NC(=O)c2ccnn2C)c1,"[-0.389109, 0.262209, -0.229142, 0.062583, -0.166662, 0.530975, -0.463152, -0.058315, -0.203774, 0.002529, -0.347788, 0.239314, -0.261365, 0.410536, -0.606306, 0.555038, -0.627344, -0.026141, -0.223259, -0.004956, -0.409513, 0.2332, -0.252486, -0.294176, 0.138572, 0.138572, 0.138572, 0.153293, 0.165338, 0.177139, 0.145166, 0.134962, 0.134962, 0.134962, 0.148859, 0.1339, 0.126865, 0.126865, 0.126865, 0.142213]"
CC1CCCCC1NC(=O)c1snc(C#N)c1N,"[-0.361796, 0.029934, -0.157549, -0.119921, -0.117114, -0.184124, 0.148073, -0.439393, 0.568489, -0.642873, -0.293398, 0.271414, -0.383165, 0.110003, 0.307108, -0.441771, 0.256727, -0.599651, 0.105452, 0.105452, 0.105452, 0.054954, 0.070279, 0.070279, 0.064008, 0.064008, 0.067627, 0.067627, 0.082771, 0.082771, 0.052908, 0.327723, 0.363847, 0.363847]"
CC(C)C(C)[NH2+]C1CCS(=O)(=O)c2ccc(F)cc21,"[-0.365308, 0.058591, -0.365308, 0.14815, -0.399175, -0.255419, 0.092994, -0.160154, -0.324011, 1.146441, -0.65762, -0.65762, -0.171534, -0.034483, -0.210641, 0.332296, -0.154671, -0.273464, 0.07141, 0.114652, 0.114652, 0.114652, 0.041222, 0.114652, 0.114652, 0.114652, 0.054317, 0.135676, 0.135676, 0.135676, 0.351015, 0.351015, 0.140822, 0.123082, 0.123082, 0.195261, 0.195261, 0.137165, 0.174951, 0.197395]"
N#CC(C(=O)c1nn(-c2ccccc2F)c2c1CCC2)c1ccccn1,"[-0.499235, 0.366047, -0.213039, 0.484682, -0.484243, -0.004063, -0.402213, 0.141887, 0.010096, -0.134552, -0.096982, -0.055705, -0.21901, 0.241517, -0.144575, 0.100168, -0.055298, -0.135825, -0.098038, -0.179199, 0.229477, -0.173952, -0.015076, -0.134924, 0.109281, -0.417493, 0.206335, 0.138817, 0.117804, 0.12033, 0.160673, 0.085269, 0.085269, 0.080976, 0.080976, 0.10327, 0.10327, 0.143298, 0.124268, 0.130085, 0.099628]"
CC1=c2ccccc2=NC1C(=O)C[NH+]1CCOCC1,"[-0.384811, 0.151256, -0.070663, -0.096137, -0.115267, -0.040648, -0.189738, 0.259338, -0.548655, -0.027666, 0.495264, -0.445849, -0.208, 0.016701, -0.088726, 0.044538, -0.353647, 0.044538, -0.088726, 0.135456, 0.135456, 0.135456, 0.113111, 0.116771, 0.118579, 0.12484, 0.186293, 0.172404, 0.172404, 0.340435, 0.139186, 0.139186, 0.084737, 0.084737, 0.084737, 0.084737, 0.139186, 0.139186]"
OC1CC2CC[NH+]3Cc4cc5c(cc4C(C1O)C23)OCO5,"[-0.652245, 0.187383, -0.232875, -0.009526, -0.17931, -0.037196, 0.016238, -0.082753, 0.017107, -0.24774, 0.15397, 0.15951, -0.241636, 0.032892, -0.114062, 0.174307, -0.605957, 0.047503, -0.274769, 0.230218, -0.278721, 0.455463, 0.042889, 0.098764, 0.098764, 0.075305, 0.100217, 0.100217, 0.112446, 0.112446, 0.340193, 0.126332, 0.126332, 0.155555, 0.139755, 0.090364, 0.052765, 0.425481, 0.109869, 0.087253, 0.087253]"
O=C1O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)C[C@H](O)[C@H]2[C@@H]1C,"[-0.605725, 0.625105, -0.297709, 0.141038, -0.003262, -0.018207, -0.346571, 0.460349, -0.604913, -0.255273, -0.03884, 0.151491, -0.378155, -0.265241, 0.247305, -0.62003, -0.130411, -0.080466, -0.338966, 0.094876, 0.106421, 0.121562, 0.119979, 0.139278, 0.124, 0.125783, 0.123571, 0.127532, 0.099464, 0.115888, 0.042935, 0.436379, 0.097632, 0.13491, 0.116824, 0.116302, 0.115146]"
n1nc(C2=CCC[NH+](C)C2)nn1CCCCCCC,"[-0.164842, -0.328178, 0.271664, -0.029542, -0.079734, -0.1486, -0.04288, 0.047615, -0.248246, -0.070839, -0.368396, 0.289531, -0.082064, -0.145546, -0.120446, -0.129705, -0.128709, -0.073344, -0.329229, 0.119119, 0.113042, 0.121911, 0.122185, 0.117276, 0.342646, 0.14393, 0.143481, 0.151339, 0.127239, 0.137139, 0.125573, 0.11816, 0.084918, 0.085753, 0.074311, 0.074737, 0.069599, 0.069022, 0.066123, 0.066723, 0.060091, 0.060568, 0.093592, 0.09658, 0.096435]"
Cc1ccc(C)c(-n2cnc(=O)n2Cc2nnnn2C(C)C)c1,"[-0.376693, 0.176306, -0.150562, -0.129451, 0.083744, -0.380505, 0.067919, 0.019073, 0.225831, -0.598707, 0.621656, -0.645827, -0.112259, -0.127493, 0.240855, -0.338427, -0.129247, -0.144569, 0.061538, 0.198353, -0.395039, -0.395039, -0.23711, 0.124528, 0.124528, 0.124528, 0.122189, 0.124301, 0.12845, 0.12845, 0.12845, 0.182591, 0.153297, 0.153297, 0.038785, 0.130421, 0.130421, 0.130421, 0.130421, 0.130421, 0.130421, 0.149735]"
COC(=O)c1c(C(F)(F)F)nc2sc(C)cn12,"[-0.133523, -0.221451, 0.571168, -0.585034, -0.07369, -0.021505, 0.763407, -0.251271, -0.253471, -0.24104, -0.453188, 0.229773, 0.064075, 0.084794, -0.364738, -0.1174, 0.044206, 0.118249, 0.118249, 0.118249, 0.143735, 0.143735, 0.143735, 0.172936]"
Clc1c(C(O)(c2ncccc2)c2cncnc2)cccc1,"[-0.104751, 0.106185, -0.05023, 0.241836, -0.589703, 0.159573, -0.362488, 0.090599, -0.14821, -0.035407, -0.162279, -0.070738, 0.121141, -0.435448, 0.274541, -0.434885, 0.130142, -0.102676, -0.100304, -0.074882, -0.159465, 0.441251, 0.091564, 0.125641, 0.122268, 0.129106, 0.108001, 0.095451, 0.110788, 0.118636, 0.111722, 0.116845, 0.136179]"
Cc1sc2c(C3CCN(C(=O)C4CC4C)CC3)nc(C)n2c1C,"[-0.350145, -0.002957, -0.017585, -0.021299, 0.103483, -0.000818, -0.183861, -0.027779, -0.162681, 0.531355, -0.690934, -0.197306, -0.250708, 0.048287, -0.339283, -0.027779, -0.183861, -0.623335, 0.360185, -0.421042, -0.091748, 0.157687, -0.378175, 0.133167, 0.133167, 0.133167, 0.071288, 0.089172, 0.089172, 0.085036, 0.085036, 0.12283, 0.122071, 0.122071, 0.076254, 0.107119, 0.107119, 0.107119, 0.085036, 0.085036, 0.089172, 0.089172, 0.14169, 0.14169, 0.14169, 0.137675, 0.137675, 0.137675]"
CCc1c(C)nc2ncnn2c1Sc1ccc(NC(C)=O)cc1,"[-0.322055, -0.107624, -0.05125, 0.344617, -0.411101, -0.492081, 0.439976, -0.582148, 0.212099, -0.363274, 0.087748, 0.110705, -0.090754, 0.04249, -0.102708, -0.179109, 0.243805, -0.440597, 0.679582, -0.494439, -0.721809, -0.179109, -0.102708, 0.108713, 0.108713, 0.108713, 0.088114, 0.088114, 0.144899, 0.144899, 0.144899, 0.15694, 0.118963, 0.140002, 0.37931, 0.162833, 0.162833, 0.162833, 0.140002, 0.118963]"
O=C1N(C(C(=O)NCc2ccccc2)C)C(=O)CC1C,"[-0.567378, 0.538052, -0.251969, 0.070662, 0.534857, -0.649652, -0.398178, -0.004061, 0.072311, -0.147223, -0.097596, -0.105878, -0.094693, -0.150964, -0.374962, 0.594476, -0.599583, -0.316288, -0.037109, -0.340405, 0.112728, 0.338704, 0.076876, 0.079877, 0.114702, 0.108294, 0.107817, 0.107471, 0.115262, 0.119164, 0.136699, 0.131732, 0.154557, 0.155367, 0.113106, 0.123299, 0.111984, 0.117943]"
Cc1ccc(C)c(C(=O)C(C)n2cc(Br)cn2)c1,"[-0.372035, 0.161548, -0.15588, -0.149753, 0.124167, -0.376739, -0.089545, 0.457863, -0.509949, 0.024675, -0.378757, 0.166441, -0.130799, -0.012239, -0.094842, -0.055558, -0.352667, -0.182497, 0.120195, 0.120195, 0.120195, 0.115822, 0.115205, 0.124887, 0.124887, 0.124887, 0.146031, 0.124785, 0.124785, 0.124785, 0.179444, 0.151291, 0.109171]"
CC1=CC(=O)N2C(=Cc3ccc(Br)cc3)C(=O)N=C2N1,"[-0.424324, 0.391861, -0.432194, 0.587128, -0.605293, -0.218458, 0.039967, -0.097337, 0.097197, -0.112095, -0.140101, 0.114606, -0.14625, -0.140101, -0.112095, 0.555441, -0.59118, -0.696086, 0.553348, -0.34779, 0.157021, 0.157021, 0.157021, 0.185315, 0.141459, 0.126591, 0.135748, 0.135748, 0.126591, 0.40124]"
O=C1c2c(c(C(C)C)cc(O)c2C=O)C(=O)C(C)=C1O,"[-0.449837, 0.385919, -0.054452, -0.149085, 0.12533, 0.06768, -0.356608, -0.356608, -0.27825, 0.338418, -0.508165, -0.125974, 0.403435, -0.504332, 0.42801, -0.505838, -0.083359, -0.345957, 0.164975, -0.484351, 0.067273, 0.108304, 0.108304, 0.108304, 0.108304, 0.108304, 0.108304, 0.16311, 0.470669, 0.071065, 0.134322, 0.134322, 0.134322, 0.464141]"
CN(C)c1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.216739, -0.193357, -0.216739, 0.313852, -0.373505, -0.008522, 0.22601, -0.252839, 0.152017, -0.265044, -0.265044, -0.130212, -0.19669, 1.284001, -0.803735, -0.67286, -0.67286, 0.100843, 0.100843, 0.100843, 0.100843, 0.100843, 0.100843, 0.12342, 0.084264, 0.128535, 0.128535, 0.128535, 0.128535, 0.147429, 0.408977, 0.408977]"
CC1COCC(C)N1C(=O)c1sccc1SC(F)F,"[-0.394468, 0.14731, 0.009433, -0.330994, 0.009433, 0.14731, -0.394468, -0.207083, 0.517203, -0.648345, -0.15734, 0.141638, -0.171538, -0.14966, 0.043557, -0.163465, 0.39661, -0.204697, -0.204697, 0.121029, 0.121029, 0.121029, 0.062508, 0.080576, 0.080576, 0.080576, 0.080576, 0.062508, 0.121029, 0.121029, 0.121029, 0.180672, 0.144789, 0.115312]"
Nc1nc2c(ncn2COCOC(CO)CO)c(=O)[nH]1,"[-0.680834, 0.629922, -0.614357, 0.304048, -0.122942, -0.480804, 0.14729, -0.11197, 0.152327, -0.342144, 0.215078, -0.337721, 0.114279, 0.065947, -0.59923, 0.065947, -0.59923, 0.552806, -0.696639, -0.455954, 0.397671, 0.397671, 0.154209, 0.101663, 0.101663, 0.066597, 0.066597, 0.053631, 0.062041, 0.062041, 0.407722, 0.062041, 0.062041, 0.407722, 0.39087]"
Clc1ccc(C2=C[C@@H](COC(=O)C(C)(C)C)COC2=O)cc1,"[-0.150793, 0.156466, -0.16021, -0.111873, 0.067748, -0.126978, -0.042199, -0.055312, 0.03679, -0.267557, 0.600069, -0.609587, 0.142346, -0.373662, -0.377424, -0.381092, 0.039263, -0.309757, 0.615209, -0.629085, -0.113732, -0.15674, 0.13781, 0.125247, 0.144298, 0.115342, 0.090463, 0.090463, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.093662, 0.093662, 0.125247, 0.13781]"
CCN(CC)S(=O)(=O)NC(=O)Cc1c(F)cccc1F,"[-0.360567, 0.045674, -0.312535, 0.045674, -0.360567, 1.282868, -0.604286, -0.604286, -0.589465, 0.652027, -0.605454, -0.287208, -0.12645, 0.266257, -0.150431, -0.258196, -0.031956, -0.258196, 0.266257, -0.150431, 0.112569, 0.112569, 0.112569, 0.080189, 0.080189, 0.080189, 0.080189, 0.112569, 0.112569, 0.112569, 0.405879, 0.157709, 0.157709, 0.150032, 0.123743, 0.150032]"
C=c1c(C(=O)OC)c(O)c(=Cc2cccs2)n1-c1ccccc1,"[-0.486845, 0.223989, -0.31502, 0.629563, -0.614987, -0.262307, -0.129693, 0.314088, -0.448787, 0.067562, -0.230143, 0.055617, -0.161174, -0.113475, -0.196104, 0.037394, -0.18255, 0.187349, -0.166634, -0.082794, -0.106497, -0.082794, -0.166634, 0.15158, 0.15158, 0.110449, 0.110449, 0.110449, 0.461355, 0.149181, 0.131011, 0.125355, 0.158994, 0.123725, 0.108166, 0.10669, 0.108166, 0.123725]"
Cc1nnc(N2CCC[C@@H](C)[C@H]2C)c(C(=N)N)c1C,"[-0.390252, 0.197698, -0.329954, -0.325566, 0.285236, -0.154201, -0.017379, -0.138742, -0.153849, 0.03032, -0.356446, 0.140967, -0.381024, -0.172127, 0.549978, -0.875923, -0.679532, 0.106271, -0.369501, 0.126291, 0.126291, 0.126291, 0.064674, 0.064674, 0.079101, 0.079101, 0.073689, 0.073689, 0.056244, 0.105345, 0.105345, 0.105345, 0.040553, 0.111759, 0.111759, 0.111759, 0.34312, 0.369638, 0.369638, 0.129908, 0.129908, 0.129908]"
Cc1cc(F)c(F)c(C(=O)N2CC[NH+](C)CC2)c1Cl,"[-0.372445, 0.132169, -0.248005, 0.191908, -0.131652, 0.162159, -0.11336, -0.207761, 0.515961, -0.630051, -0.160268, -0.055735, -0.070974, 0.044432, -0.24762, -0.070974, -0.055735, 0.062204, -0.065966, 0.129638, 0.129638, 0.129638, 0.175442, 0.119483, 0.119483, 0.124524, 0.124524, 0.341182, 0.146715, 0.146715, 0.146715, 0.124524, 0.124524, 0.119483, 0.119483]"
Cc1ccc(C(=O)Nc2ncn(C3CC(O)C(CO)O3)c(=O)n2)cc1,"[-0.379233, 0.176313, -0.157833, -0.100317, -0.085262, 0.605442, -0.590583, -0.437653, 0.638993, -0.533169, 0.308281, -0.204837, 0.315856, -0.304669, 0.216297, -0.609509, 0.111717, 0.076603, -0.642026, -0.372822, 0.688822, -0.672585, -0.635733, -0.100317, -0.157833, 0.123022, 0.123022, 0.123022, 0.120576, 0.124339, 0.374356, 0.115075, 0.077029, 0.137568, 0.137568, 0.055259, 0.442051, 0.075429, 0.063331, 0.063331, 0.446165, 0.124339, 0.120576]"
CCC1Oc2ccc(N)cc2N=C1N1CC[NH2+]CC1,"[-0.316958, -0.147341, 0.108848, -0.287087, 0.134099, -0.192167, -0.236164, 0.285232, -0.744098, -0.306708, 0.138786, -0.522967, 0.28761, -0.131768, -0.073753, -0.036383, -0.19254, -0.036383, -0.073753, 0.105106, 0.105106, 0.105106, 0.091054, 0.091054, 0.092786, 0.131556, 0.122235, 0.350264, 0.350264, 0.135674, 0.107953, 0.107953, 0.119612, 0.119612, 0.376518, 0.376518, 0.119612, 0.119612, 0.107953, 0.107953]"
NC1=NC(c2ccccn2)n2c(nc3ccccc23)N1,"[-0.728875, 0.620549, -0.697489, 0.240094, 0.185135, -0.177755, -0.022343, -0.145349, 0.104118, -0.410803, -0.196805, 0.497997, -0.654142, 0.163662, -0.178237, -0.11584, -0.116326, -0.180657, 0.09964, -0.459546, 0.389754, 0.376418, 0.070032, 0.132693, 0.119674, 0.127134, 0.092536, 0.124504, 0.104017, 0.108076, 0.124629, 0.403507]"
CS(=O)(=O)Nc1cccc(O)c1C(F)(F)F,"[-0.570951, 1.344863, -0.671099, -0.671099, -0.601109, 0.284079, -0.23013, -0.026955, -0.254078, 0.360334, -0.530128, -0.363257, 0.809066, -0.262525, -0.262525, -0.262525, 0.218555, 0.218555, 0.218555, 0.384094, 0.127477, 0.118897, 0.152976, 0.468928]"
CC(=CC(=O)[O-])c1cncc(-c2ccccc2F)c1,"[-0.372681, 0.193766, -0.348676, 0.736368, -0.868882, -0.804971, 0.01612, 0.061111, -0.409206, 0.056261, 0.039625, -0.063123, -0.11317, -0.122746, -0.064266, -0.232897, 0.255347, -0.158397, -0.121097, 0.12531, 0.12531, 0.12531, 0.120485, 0.094648, 0.098871, 0.118603, 0.113978, 0.115491, 0.148825, 0.134683]"
CCCS(=O)(=O)c1nnc(N)n1C(=O)OCC,"[-0.318684, -0.042283, -0.319467, 1.122321, -0.640925, -0.640925, 0.068882, -0.233193, -0.450362, 0.551313, -0.645298, -0.232514, 0.723676, -0.575575, -0.281747, 0.126481, -0.362883, 0.110817, 0.110817, 0.110817, 0.081603, 0.081603, 0.165548, 0.165548, 0.390026, 0.390026, 0.085615, 0.085615, 0.124382, 0.124382, 0.124382]"
CSc1nnc(-c2nn(C)c3c2CN(C(=O)C2CC2)CC3)n1C,"[-0.339691, -0.016643, 0.203586, -0.396958, -0.3491, 0.239516, 0.049245, -0.384087, 0.196036, -0.255779, 0.075767, -0.105202, -0.0254, -0.163753, 0.533297, -0.664456, -0.152955, -0.208249, -0.208249, -0.028893, -0.200617, -0.008998, -0.218042, 0.152249, 0.152249, 0.152249, 0.134185, 0.134185, 0.134185, 0.084444, 0.084444, 0.123339, 0.11953, 0.11953, 0.11953, 0.11953, 0.096187, 0.096187, 0.113072, 0.113072, 0.127153, 0.127153, 0.127153]"
COC(=O)c1c(Br)sc(C(C)=O)c1C,"[-0.129617, -0.252603, 0.629735, -0.581843, -0.182861, 0.014621, 0.003966, 0.132109, -0.194119, 0.570126, -0.468912, -0.58732, 0.183119, -0.381568, 0.117311, 0.117311, 0.117311, 0.158737, 0.158737, 0.158737, 0.139008, 0.139008, 0.139008]"
COCC(=O)n1nc(-c2cccs2)nc1NCc1ccc(F)cc1,"[-0.126327, -0.286271, -0.08153, 0.536243, -0.525387, -0.061815, -0.405858, 0.343625, -0.073949, -0.119584, -0.117883, -0.170863, 0.085714, -0.610891, 0.480304, -0.376586, 0.001302, 0.047213, -0.106462, -0.23432, 0.298535, -0.171201, -0.23432, -0.106462, 0.09927, 0.09927, 0.09927, 0.117627, 0.117627, 0.133583, 0.137519, 0.170454, 0.337108, 0.081337, 0.081337, 0.121616, 0.14957, 0.14957, 0.121616]"
CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,"[-0.364395, 0.015067, -0.144771, 0.024919, -0.35504, 0.538599, -0.698781, -0.289643, -0.018502, 0.223799, -0.430114, 0.466929, -0.595894, -0.203887, 0.345536, -0.520703, 0.172842, -0.228907, 0.142738, -0.370779, -0.36487, -0.166945, 0.335861, -0.527806, 0.113519, 0.113519, 0.113519, 0.082772, 0.082772, 0.082772, 0.082772, 0.113519, 0.113519, 0.113519, 0.171525, 0.171525, 0.373026, 0.373026, 0.111182, 0.111182, 0.045708, 0.107562, 0.107562, 0.107562, 0.107562, 0.107562, 0.107562]"
Cc1oc(C)c(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c1C,"[-0.396972, 0.197882, -0.220785, 0.328071, -0.418309, -0.301828, 0.638392, -0.610509, -0.285194, 0.156156, -0.391992, 0.372496, -0.454956, 0.238008, -0.17185, -0.055049, -0.104186, -0.078086, -0.151579, 0.577014, -0.673234, -0.411603, 0.006253, -0.335974, 0.135435, 0.135435, 0.135435, 0.139677, 0.139677, 0.139677, 0.088169, 0.131857, 0.131857, 0.131857, 0.133518, 0.118742, 0.119797, 0.114728, 0.397254, 0.118239, 0.118239, 0.118239]"
Cc1nc(-c2ccccc2)oc1CC(=O)NCC[NH+]1CCCCCC1,"[-0.364108, 0.165574, -0.548243, 0.362098, -0.015199, -0.112753, -0.096009, -0.088157, -0.096009, -0.112753, -0.215114, 0.15267, -0.334596, 0.621034, -0.711198, -0.405976, -0.001765, -0.075989, -0.011131, -0.041701, -0.150608, -0.128212, -0.128212, -0.150608, -0.041701, 0.130553, 0.130553, 0.130553, 0.113031, 0.115473, 0.110793, 0.115473, 0.113031, 0.165236, 0.165236, 0.348255, 0.090763, 0.090763, 0.128159, 0.128159, 0.337728, 0.114096, 0.114096, 0.091722, 0.091722, 0.072908, 0.072908, 0.072908, 0.072908, 0.091722, 0.091722, 0.114096, 0.114096]"
O=c1[nH]c2ccccc2c(=O)n1CC(c1ccco1)[NH+]1CCCCC1,"[-0.649249, 0.659257, -0.422742, 0.252595, -0.201254, -0.04214, -0.123348, -0.061577, -0.171092, 0.523341, -0.589641, -0.246441, -0.070653, 0.010217, 0.12793, -0.197938, -0.195067, 0.026079, -0.166799, -0.030375, -0.037837, -0.145708, -0.127304, -0.145708, -0.037837, 0.398471, 0.15068, 0.120694, 0.119431, 0.118644, 0.127617, 0.127617, 0.12957, 0.164474, 0.150161, 0.136718, 0.326295, 0.117292, 0.117292, 0.090259, 0.090259, 0.08136, 0.08136, 0.090259, 0.090259, 0.117292, 0.117292]"
COCCC1(O)CC[NH+](Cc2cnc(-c3cccs3)nc2)CC1C,"[-0.133765, -0.323496, 0.0797, -0.263563, 0.328804, -0.653517, -0.263776, -0.028921, -0.009833, -0.100104, -0.028127, 0.110371, -0.42831, 0.396466, -0.099196, -0.109654, -0.112659, -0.165967, 0.078151, -0.42831, 0.110371, -0.0699, -0.0281, -0.350742, 0.093037, 0.093037, 0.093037, 0.053238, 0.053238, 0.098725, 0.098725, 0.444766, 0.121176, 0.121176, 0.110559, 0.110559, 0.323363, 0.147669, 0.147669, 0.131726, 0.127369, 0.133857, 0.175838, 0.131726, 0.127206, 0.127206, 0.082333, 0.115615, 0.115615, 0.115615]"
C=Cn1ccnc1C[C@](O)(c1ccccc1)c1ccc2c(c1)OCO2,"[-0.369079, 0.045828, 0.000645, -0.130372, -0.040033, -0.507544, 0.305195, -0.322178, 0.29981, -0.592948, 0.007983, -0.127139, -0.096192, -0.109544, -0.098558, -0.128745, 0.016019, -0.150501, -0.193341, 0.150973, 0.161835, -0.234638, -0.281864, 0.227437, -0.283185, 0.15828, 0.15828, 0.128777, 0.148843, 0.129759, 0.137493, 0.137493, 0.362458, 0.102363, 0.106362, 0.105437, 0.106362, 0.102363, 0.108539, 0.140476, 0.140872, 0.087989, 0.087989]"
O=c1oc2c(O)c3oc4c(c3cc2c(C)c1)CCCC4,"[-0.675694, 0.641795, -0.252974, 0.134974, 0.138683, -0.50274, 0.08586, -0.200914, 0.194103, -0.078332, -0.02755, -0.165334, -0.083395, 0.251652, -0.38795, -0.374808, -0.130921, -0.126245, -0.111985, -0.197572, 0.466503, 0.124482, 0.142179, 0.142179, 0.142179, 0.170985, 0.08575, 0.08575, 0.074417, 0.074417, 0.07658, 0.07658, 0.103671, 0.103671]"
C[NH+]1C(C)(C)CC(NC(=O)C2N=CN=C2C(=O)[O-])CC1(C)C,"[-0.235699, -0.101461, 0.326968, -0.42985, -0.42985, -0.279795, 0.189338, -0.420525, 0.576966, -0.640253, -0.050984, -0.43853, 0.273183, -0.453452, 0.164105, 0.667404, -0.760872, -0.778067, -0.279795, 0.326968, -0.42985, -0.42985, 0.147868, 0.147868, 0.147868, 0.325681, 0.137688, 0.137688, 0.137688, 0.137688, 0.137688, 0.137688, 0.118271, 0.118271, 0.064345, 0.360954, 0.173862, 0.140112, 0.118271, 0.118271, 0.137688, 0.137688, 0.137688, 0.137688, 0.137688, 0.137688]"
CCCCCC(CC)NC(=O)c1onc(C#N)c1N,"[-0.330053, -0.074788, -0.125958, -0.131614, -0.17805, 0.175024, -0.134712, -0.317936, -0.430736, 0.517906, -0.660074, -0.084875, 0.006322, -0.216901, 0.044055, 0.317215, -0.428508, 0.204849, -0.589711, 0.095562, 0.095562, 0.095562, 0.06175, 0.06175, 0.06726, 0.06726, 0.068476, 0.068476, 0.082231, 0.082231, 0.049278, 0.075683, 0.075683, 0.102262, 0.102262, 0.102262, 0.340389, 0.372303, 0.372303]"
COc1ccccc1C(C)=CC(=O)Nc1ncn(Cc2cccnc2)n1,"[-0.13008, -0.214335, 0.223685, -0.243402, -0.074241, -0.142742, -0.121073, -0.068161, 0.185765, -0.38129, -0.364699, 0.649597, -0.641448, -0.43057, 0.492582, -0.559902, 0.112159, 0.167182, -0.101262, 0.035815, -0.080543, -0.13653, 0.103281, -0.419248, 0.055615, -0.485538, 0.103815, 0.103815, 0.103815, 0.127414, 0.110494, 0.10793, 0.115177, 0.129198, 0.129198, 0.129198, 0.16367, 0.363515, 0.17026, 0.128711, 0.128711, 0.123941, 0.132755, 0.094352, 0.103414]"
O=C([O-])CC1CSc2ccc(Br)cc2C1,"[-0.819701, 0.745212, -0.865121, -0.319683, 0.066062, -0.16845, -0.131942, 0.012132, -0.123118, -0.146389, 0.105401, -0.161031, -0.195648, 0.089194, -0.196336, 0.116317, 0.116317, 0.057882, 0.114144, 0.114144, 0.128284, 0.132805, 0.131861, 0.098832, 0.098832]"
OCC1c2ccccc2CC[NH+]1Cc1coc2ccccc12,"[-0.582052, 0.062875, 0.023166, -0.012934, -0.139487, -0.101977, -0.097123, -0.148529, 0.060302, -0.183651, -0.038341, -0.036697, -0.057668, -0.066953, 0.020286, -0.180304, 0.200921, -0.200569, -0.090332, -0.114944, -0.121767, -0.050274, 0.442913, 0.083251, 0.083251, 0.12915, 0.120982, 0.110312, 0.109779, 0.119038, 0.105653, 0.105653, 0.113123, 0.113123, 0.30696, 0.137088, 0.137088, 0.158883, 0.143386, 0.11164, 0.107869, 0.116911]"
CCC1CN(C(=O)C2(c3ccccc3OC)CC2)CC1[NH+](C)C,"[-0.320868, -0.110018, -0.046527, -0.051114, -0.126767, 0.492576, -0.680313, 0.009007, -0.053161, -0.115696, -0.141881, -0.070963, -0.240658, 0.213262, -0.197411, -0.137254, -0.231907, -0.231907, -0.077664, 0.057676, 0.053679, -0.249083, -0.249083, 0.101869, 0.101869, 0.101869, 0.08036, 0.08036, 0.08812, 0.077968, 0.077968, 0.110128, 0.107281, 0.109361, 0.127188, 0.104933, 0.104933, 0.104933, 0.12262, 0.12262, 0.12262, 0.12262, 0.097123, 0.097123, 0.117712, 0.331364, 0.148856, 0.148856, 0.148856, 0.148856, 0.148856, 0.148856]"
CCCn1c(N)c(Br)c(=O)n(CC(=O)NC)c1=O,"[-0.320681, -0.096784, -0.026792, -0.202191, 0.424145, -0.625367, -0.317384, -0.063766, 0.512973, -0.652723, -0.224409, -0.147372, 0.556499, -0.670773, -0.359418, -0.15876, 0.607204, -0.634372, 0.102752, 0.103914, 0.106231, 0.075694, 0.079088, 0.10863, 0.098911, 0.385373, 0.392229, 0.140873, 0.136408, 0.362217, 0.09477, 0.097753, 0.115128]"
COC(=O)C(C[NH3+])c1cnnn1S(=O)(=O)c1ccc(C)cc1,"[-0.133382, -0.232224, 0.62326, -0.572156, -0.214133, 0.028949, -0.441385, 0.147474, -0.095495, -0.269607, -0.148272, -0.11179, 1.121638, -0.525815, -0.525815, -0.152196, -0.053541, -0.148547, 0.216573, -0.389809, -0.148547, -0.053541, 0.117614, 0.117614, 0.117614, 0.179458, 0.116251, 0.116251, 0.396114, 0.396114, 0.396114, 0.167689, 0.137501, 0.140199, 0.134043, 0.134043, 0.134043, 0.140199, 0.137501]"
CCc1c(C#N)nnn1-c1nc(-c2ccccc2)cs1,"[-0.320758, -0.144936, 0.155648, 0.011304, 0.319716, -0.458236, -0.22416, -0.113681, 0.064301, 0.209084, -0.430954, 0.207258, 0.034277, -0.129117, -0.093208, -0.098713, -0.093208, -0.129117, -0.253348, 0.143577, 0.116359, 0.116359, 0.116359, 0.117916, 0.117916, 0.112714, 0.110558, 0.109364, 0.110558, 0.112714, 0.203455]"
CC1Cc2nc(N)nn2CC1c1cccc(Cl)c1Cl,"[-0.358006, 0.050059, -0.24729, 0.325348, -0.676477, 0.558072, -0.741316, -0.575264, 0.118521, -0.079433, -0.05846, 0.047441, -0.139622, -0.072321, -0.149328, 0.092379, -0.118298, 0.031634, -0.070921, 0.110877, 0.110877, 0.110877, 0.05498, 0.123378, 0.123378, 0.38404, 0.38404, 0.095101, 0.095101, 0.085699, 0.121995, 0.12169, 0.141248]"
O=C([O-])Cc1ccc(-n2nnc(Cl)c2CC(=O)[O-])cc1,"[-0.847774, 0.749947, -0.830569, -0.325003, 0.13813, -0.133412, -0.157456, 0.134842, 0.095443, -0.152367, -0.33678, 0.107448, -0.033692, 0.10287, -0.329553, 0.747891, -0.832537, -0.825969, -0.157456, -0.133412, 0.119254, 0.119254, 0.121054, 0.126552, 0.142844, 0.142844, 0.126552, 0.121054]"
O=c1cc(N2CCN(c3ccccc3)CC2)c(-c2ccccc2)n[nH]1,"[-0.756524, 0.541671, -0.398044, 0.184597, -0.09453, -0.041258, -0.049485, -0.200239, 0.178922, -0.213557, -0.086539, -0.152958, -0.082095, -0.218711, -0.044252, -0.054198, 0.08339, 0.026216, -0.139805, -0.085702, -0.098537, -0.087098, -0.133645, -0.237467, -0.202514, 0.155013, 0.092422, 0.092422, 0.086652, 0.086652, 0.117029, 0.105983, 0.104128, 0.105983, 0.117029, 0.086652, 0.086652, 0.092422, 0.092422, 0.118913, 0.110532, 0.106849, 0.110532, 0.118913, 0.375166]"
Cc1occc(=O)c1OC(=O)c1ccccc1Br,"[-0.417429, 0.280579, -0.132043, 0.140095, -0.313301, 0.413193, -0.61013, -0.020555, -0.244177, 0.624385, -0.562178, -0.11849, -0.084762, -0.090731, -0.051814, -0.141166, 0.104381, -0.105384, 0.157831, 0.157831, 0.157831, 0.152186, 0.179779, 0.13685, 0.12265, 0.126185, 0.138383]"
O=C([O-])c1ccc(-c2nccn2-c2cnn3cccnc23)s1,"[-0.818122, 0.705128, -0.809558, -0.132514, -0.101441, -0.135863, -0.061901, 0.264046, -0.534302, -0.018806, -0.101742, 0.009585, -0.017422, -0.027061, -0.38332, 0.161617, 0.047618, -0.203135, 0.141206, -0.379341, 0.198263, 0.081046, 0.135077, 0.146905, 0.130865, 0.126663, 0.136496, 0.171549, 0.156055, 0.112411]"
Clc1ccc(C2=NN(C(=S)NC)[C@@H](c3[nH]ccc3)C2)cc1,"[-0.142822, 0.160689, -0.15878, -0.096271, 0.011773, 0.211353, -0.296166, -0.058746, 0.390447, -0.815863, -0.231831, -0.174946, 0.090125, 0.111943, -0.251083, -0.057647, -0.250794, -0.261155, -0.245069, -0.096271, -0.15878, 0.141817, 0.12313, 0.363312, 0.112649, 0.112649, 0.112649, 0.087855, 0.356157, 0.117997, 0.133203, 0.136388, 0.128572, 0.128572, 0.12313, 0.141817]"
COC(=O)c1cccc2nn(C)c(I)c12,"[-0.122731, -0.253623, 0.612526, -0.604757, -0.074716, -0.121081, -0.083546, -0.147085, 0.175357, -0.444659, 0.251211, -0.259868, -0.021285, 0.018021, -0.072799, 0.11437, 0.11437, 0.11437, 0.132859, 0.120816, 0.131589, 0.14022, 0.14022, 0.14022]"
CCN(CC)C(=O)C(C)NC(=O)c1cc(-c2cccn2C)on1,"[-0.356212, 0.023266, -0.149509, 0.023266, -0.356212, 0.464368, -0.655808, 0.095413, -0.372579, -0.392781, 0.555809, -0.64062, 0.092007, -0.310227, 0.20641, 0.004887, -0.207702, -0.217096, -0.08173, 0.088292, -0.234399, -0.050546, -0.307619, 0.112925, 0.112925, 0.112925, 0.079714, 0.079714, 0.079714, 0.079714, 0.112925, 0.112925, 0.112925, 0.088322, 0.127459, 0.127459, 0.127459, 0.340949, 0.186843, 0.143927, 0.136782, 0.138898, 0.121606, 0.121606, 0.121606]"
Cc1c(C[NH2+]CS(=O)(=O)[O-])c(=O)n(C2=CC=CCC2)n1C,"[-0.405509, 0.234256, -0.265811, -0.005987, -0.147663, -0.213126, 1.307434, -0.751943, -0.751943, -0.762556, 0.462989, -0.652042, -0.14987, 0.155395, -0.195411, -0.1281, -0.101971, -0.103388, -0.183772, 0.023307, -0.247599, 0.155802, 0.155802, 0.155802, 0.13458, 0.13458, 0.343866, 0.343866, 0.183322, 0.183322, 0.129757, 0.108278, 0.09403, 0.088457, 0.088457, 0.095591, 0.095591, 0.130735, 0.130735, 0.130735]"
COC(=O)c1nnsc1COc1ccccc1,"[-0.133994, -0.219666, 0.59542, -0.593596, -0.045992, -0.130571, -0.198093, 0.232168, 0.027874, 0.017449, -0.256961, 0.265181, -0.234174, -0.070994, -0.144887, -0.070994, -0.234174, 0.120032, 0.120032, 0.120032, 0.12129, 0.12129, 0.135975, 0.107698, 0.105982, 0.107698, 0.135975]"
S1[C@@H](Oc2cc3oc(=O)cc(CC)c3cc2)[C@H](O)[C@@H](O)[C@H](O)C1,"[-0.172161, 0.113031, -0.253213, 0.306306, -0.357233, 0.295982, -0.262317, 0.640711, -0.677156, -0.382541, 0.198582, -0.129278, -0.314726, -0.113491, -0.072236, -0.221585, 0.151356, -0.615549, 0.113307, -0.62154, 0.212069, -0.646228, -0.216917, 0.119752, 0.180466, 0.169817, 0.09967, 0.098451, 0.108495, 0.104508, 0.112334, 0.125144, 0.143645, 0.068049, 0.422293, 0.060132, 0.451471, 0.050994, 0.443586, 0.115831, 0.150189]"
COCN1C(=O)CCC(C(=O)[O-])C1c1sccc1C,"[-0.131061, -0.293052, 0.153628, -0.223075, 0.557485, -0.69438, -0.266599, -0.116845, -0.163, 0.700287, -0.814577, -0.81226, 0.106832, -0.105014, 0.06678, -0.196361, -0.189686, 0.108395, -0.363557, 0.090198, 0.090198, 0.090198, 0.078621, 0.078621, 0.129498, 0.129498, 0.076729, 0.076729, 0.101439, 0.082819, 0.161097, 0.13445, 0.118656, 0.118656, 0.118656]"
Brc1cc(N=N[C@]2(C(=O)C)N=C2C)ccc1,"[-0.131828, 0.127564, -0.20255, 0.167804, -0.115287, -0.151347, 0.03042, 0.545851, -0.518939, -0.485656, -0.444372, 0.366661, -0.410523, -0.155446, -0.051322, -0.133709, 0.152664, 0.159847, 0.157347, 0.172563, 0.1914, 0.168014, 0.170519, 0.12552, 0.126508, 0.138297]"
[NH+]12C3c4c(cccc4)C(C)(C1CCCC2)C1C3CCC1,"[-0.0304, 0.035154, -0.00689, 0.012693, -0.135736, -0.091751, -0.102799, -0.126616, 0.069305, -0.378326, 0.076897, -0.176951, -0.122825, -0.148811, -0.034046, -0.052183, -0.035293, -0.141365, -0.11473, -0.146321, 0.326551, 0.107892, 0.114576, 0.10729, 0.108466, 0.115146, 0.119364, 0.123692, 0.117833, 0.095798, 0.085456, 0.101297, 0.083573, 0.080619, 0.097985, 0.082727, 0.1098, 0.105545, 0.066069, 0.064538, 0.071876, 0.077972, 0.069616, 0.071715, 0.069203, 0.076396]"
CC1COc2c(cc(N3CC[NH2+]CC3)cc2C(C)C)NC1=O,"[-0.341082, -0.087821, 0.035279, -0.235928, 0.075846, 0.141864, -0.312791, 0.183647, -0.199345, -0.053178, -0.02905, -0.206276, -0.02905, -0.053178, -0.286094, 0.011275, 0.114066, -0.364223, -0.364223, -0.390884, 0.574542, -0.682815, 0.113198, 0.113198, 0.113198, 0.116526, 0.083433, 0.083433, 0.148549, 0.090706, 0.090706, 0.116275, 0.116275, 0.383472, 0.383472, 0.116275, 0.116275, 0.090706, 0.090706, 0.108535, 0.054069, 0.102768, 0.102768, 0.102768, 0.102768, 0.102768, 0.102768, 0.353804]"
CC1=N[C@@H](c2ccc(F)c(C)c2)C(=[NH2+])N1CC(C)C,"[-0.441738, 0.436064, -0.540566, 0.027107, 0.040207, -0.118879, -0.220751, 0.231812, -0.15504, 0.052665, -0.360898, -0.1833, 0.42548, -0.540937, -0.150625, -0.07524, 0.099679, -0.365802, -0.365802, 0.166403, 0.166403, 0.166403, 0.166705, 0.122542, 0.151634, 0.124801, 0.124801, 0.124801, 0.133213, 0.40595, 0.40595, 0.115221, 0.115221, 0.054608, 0.110319, 0.110319, 0.110319, 0.110319, 0.110319, 0.110319]"
OC(C1CC[NH2+]CC1)C(c1ccccc1)c1ccccc1,"[-0.615591, 0.192268, -0.028382, -0.189796, -0.002396, -0.200101, -0.002396, -0.189796, -0.132384, 0.079359, -0.154853, -0.089778, -0.113278, -0.089778, -0.154853, 0.079359, -0.154853, -0.089778, -0.113278, -0.089778, -0.154853, 0.396744, 0.040758, 0.068928, 0.095204, 0.095204, 0.102173, 0.102173, 0.373075, 0.373075, 0.102173, 0.102173, 0.095204, 0.095204, 0.083746, 0.112058, 0.107037, 0.106358, 0.107037, 0.112058, 0.112058, 0.107037, 0.106358, 0.107037, 0.112058]"
CC(O)C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1,"[-0.403217, 0.183632, -0.621033, 0.443649, -0.656455, -0.103763, -0.218614, -0.084298, 0.046938, -0.115834, -0.211619, 0.264738, -0.272208, 0.255807, -0.210455, -0.074048, -0.127674, -0.074048, -0.210455, -0.211619, -0.115834, 0.127634, 0.127634, 0.127634, 0.08063, 0.418506, 0.115674, 0.115674, 0.115674, 0.100903, 0.100903, 0.111064, 0.131319, 0.13517, 0.111105, 0.108226, 0.111105, 0.13517, 0.131319, 0.111064]"
Nc1ncn(Cc2ccccc2)c2nc(SCC(=O)[O-])nc1-2,"[-0.605499, 0.437788, -0.526926, 0.2052, -0.030953, -0.07243, 0.069312, -0.144577, -0.095961, -0.101497, -0.095961, -0.144577, 0.255544, -0.547099, 0.317251, -0.075015, -0.288375, 0.758057, -0.823931, -0.828364, -0.579732, -0.034261, 0.385706, 0.385706, 0.136475, 0.116507, 0.116507, 0.108003, 0.108839, 0.10789, 0.108839, 0.108003, 0.134767, 0.134767]"
Clc1cc2c(cc1)O[C@@]1(C)N=C(NC#N)N[C@@H]2C1,"[-0.160168, 0.12997, -0.183966, -0.066342, 0.234416, -0.190555, -0.146022, -0.345648, 0.5013, -0.442618, -0.709862, 0.569073, -0.403637, 0.513929, -0.628871, -0.473964, 0.168739, -0.316025, 0.144969, 0.138298, 0.136748, 0.135464, 0.135464, 0.135464, 0.408977, 0.362214, 0.089153, 0.13175, 0.13175]"
COc1cc(O)c(C([NH3+])c2nnco2)c(OC)c1,"[-0.129582, -0.23049, 0.33033, -0.421398, 0.337456, -0.513856, -0.264371, 0.109298, -0.444441, 0.333951, -0.336521, -0.322702, 0.210624, -0.173789, 0.279088, -0.199054, -0.12684, -0.419809, 0.110486, 0.110486, 0.110486, 0.16554, 0.482021, 0.145283, 0.39429, 0.39429, 0.39429, 0.198647, 0.110521, 0.110521, 0.110521, 0.144724]"
CC12CC(NC(=O)N1c1cc(F)ccc1F)c1ccccc1O2,"[-0.447248, 0.455357, -0.318295, 0.156524, -0.490271, 0.668193, -0.666156, -0.323398, 0.120019, -0.283756, 0.292582, -0.165395, -0.212091, -0.185898, 0.196813, -0.144012, -0.030146, -0.142223, -0.124354, -0.103955, -0.213722, 0.215472, -0.348793, 0.1436, 0.1436, 0.1436, 0.135563, 0.135563, 0.065857, 0.375714, 0.159636, 0.156124, 0.157482, 0.125287, 0.106129, 0.107702, 0.138898]"
O=C1N(c2ccccc2)N=C(OCC)/C1=C/N(C)C,"[-0.616798, 0.468176, -0.018603, 0.187789, -0.206515, -0.083498, -0.139085, -0.080945, -0.196463, -0.502494, 0.352983, -0.240408, 0.133602, -0.366272, -0.32873, 0.106225, 0.103431, -0.254377, -0.233273, 0.115093, 0.107531, 0.104151, 0.108086, 0.106449, 0.063381, 0.063173, 0.11776, 0.118149, 0.119292, 0.132051, 0.137547, 0.121084, 0.126321, 0.125025, 0.125274, 0.124886]"
CC(C)CC(C)Oc1cc(CNS(N)(=O)=O)ccn1,"[-0.365743, 0.140483, -0.367501, -0.233858, 0.258278, -0.405879, -0.321549, 0.446095, -0.309232, 0.150664, 0.004402, -0.574041, 1.403773, -0.859102, -0.666707, -0.684408, -0.244086, 0.120356, -0.484746, 0.101714, 0.101714, 0.101714, 0.040624, 0.101714, 0.101714, 0.101714, 0.087887, 0.087887, 0.03351, 0.12268, 0.12268, 0.12268, 0.160195, 0.088292, 0.088292, 0.365684, 0.417685, 0.417685, 0.131781, 0.094952]"
CCc1n[nH]c(S(=O)CC(=O)N2C(C)CCCC2C)n1,"[-0.311846, -0.155166, 0.366247, -0.370702, -0.108119, 0.179338, 0.597247, -0.656557, -0.394559, 0.557779, -0.69058, -0.206269, 0.180816, -0.388119, -0.184748, -0.111838, -0.184748, 0.180816, -0.388119, -0.494297, 0.107901, 0.107901, 0.107901, 0.105982, 0.105982, 0.385819, 0.180514, 0.180514, 0.058003, 0.115957, 0.115957, 0.115957, 0.085767, 0.085767, 0.073048, 0.073048, 0.085767, 0.085767, 0.058003, 0.115957, 0.115957, 0.115957]"
Nc1c(OC2CC2)ccnc1I,"[-0.658217, 0.132594, 0.207362, -0.230067, 0.159554, -0.266447, -0.266447, -0.272991, 0.106503, -0.436096, 0.100078, -0.107704, 0.34362, 0.34362, 0.083559, 0.128912, 0.128912, 0.128912, 0.128912, 0.149502, 0.095933]"
Fc1cnc(-c2cnn(CC3OCCO3)c2)nc1,"[-0.141925, 0.198612, 0.027277, -0.404276, 0.380489, -0.123697, -0.00607, -0.408759, 0.211595, -0.176033, 0.349579, -0.363032, 0.044514, 0.044514, -0.363032, -0.086821, -0.404276, 0.027277, 0.144191, 0.130355, 0.127918, 0.127918, 0.048665, 0.077802, 0.077802, 0.077802, 0.077802, 0.159616, 0.144191]"
Cn1c(=O)c2[nH]c(=O)cc(C(F)(F)F)c2n(C)c1=O,"[-0.209932, -0.153664, 0.476263, -0.550907, 0.025924, -0.305434, 0.584889, -0.693108, -0.19916, -0.11203, 0.767282, -0.240636, -0.240636, -0.240636, 0.114736, -0.157535, -0.222414, 0.603685, -0.619699, 0.132427, 0.132427, 0.132427, 0.388677, 0.188598, 0.13282, 0.13282, 0.13282]"
CSc1scnc1S(=O)(=O)c1ccc(C)cc1,"[-0.353545, 0.008323, -0.056181, 0.146322, 0.048943, -0.343847, -0.020395, 1.093961, -0.643284, -0.643284, -0.143991, -0.070262, -0.147453, 0.197191, -0.385207, -0.147453, -0.070262, 0.148806, 0.148806, 0.148806, 0.186957, 0.12613, 0.129661, 0.128489, 0.128489, 0.128489, 0.129661, 0.12613]"
CC1(C)[NH2+]C(c2ccccc2Br)CNC1=O,"[-0.418658, 0.239472, -0.418658, -0.279415, 0.084072, -0.003316, -0.116031, -0.090804, -0.064665, -0.139393, 0.059664, -0.077248, -0.028128, -0.367385, 0.512292, -0.665327, 0.147887, 0.147887, 0.147887, 0.147887, 0.147887, 0.147887, 0.33052, 0.33052, 0.130791, 0.138912, 0.120018, 0.124631, 0.137202, 0.10071, 0.10071, 0.37219]"
CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,"[-0.36599, 0.123448, -0.295454, 0.662131, -0.580494, -0.412026, 0.473754, -0.455563, -0.48828, 0.603755, -0.688768, -0.240532, 0.163085, -0.371543, 0.052143, -0.320029, 0.602289, -0.624064, -0.299952, 0.125378, -0.366138, 0.268812, -0.399129, 0.119363, 0.119363, 0.119363, 0.071319, 0.071319, 0.168435, 0.168435, 0.13827, 0.13827, 0.13827, 0.334034, 0.143739, 0.143739, 0.143739, 0.066498, 0.066498, 0.118088, 0.118088, 0.118088, 0.328248]"
Cn1nncc1CNc1ccc(Sc2cccs2)cn1,"[-0.26658, 0.189365, -0.23638, -0.325094, -0.090118, 0.090137, -0.022294, -0.401962, 0.408449, -0.248745, -0.042298, -0.033032, -0.118489, -0.029627, -0.14818, -0.117283, -0.179258, 0.059233, 0.089488, -0.499319, 0.144142, 0.144142, 0.144142, 0.164315, 0.100271, 0.100271, 0.325809, 0.142231, 0.12879, 0.136924, 0.132897, 0.16336, 0.094695]"
Cc1oc(-c2ccccc2)nc1CNC(=O)c1ccccc1,"[-0.399961, 0.218346, -0.218273, 0.355003, -0.016608, -0.111118, -0.095158, -0.089277, -0.095158, -0.111118, -0.521533, 0.047773, -0.005437, -0.383511, 0.572, -0.723495, -0.051986, -0.115976, -0.083456, -0.088089, -0.083456, -0.115976, 0.139891, 0.139891, 0.139891, 0.112569, 0.114644, 0.10966, 0.114644, 0.112569, 0.100929, 0.100929, 0.355899, 0.120477, 0.112166, 0.10966, 0.112166, 0.120477]"
CC[NH+](C(C)C)C(C)C(=O)Nc1cccc(N)c1C,"[-0.356711, 0.011604, -0.075372, 0.213351, -0.402353, -0.397456, 0.019178, -0.385773, 0.540172, -0.604625, -0.408655, 0.174847, -0.249022, -0.08435, -0.246492, 0.246798, -0.71505, -0.045529, -0.349014, 0.125899, 0.125899, 0.125899, 0.106959, 0.106959, 0.305058, 0.092961, 0.130505, 0.130505, 0.130505, 0.130505, 0.130505, 0.130505, 0.144495, 0.140023, 0.140023, 0.140023, 0.360008, 0.121286, 0.111591, 0.125771, 0.347962, 0.347962, 0.120881, 0.120881, 0.120881]"
S(=O)(=O)(CP([O-])([O-])=O)CCC([NH3+])(C([O-])=O)C,"[1.169815, -0.602344, -0.628012, -0.571449, 1.369336, -0.927777, -0.930913, -0.935182, -0.31993, -0.182827, 0.205724, -0.471893, 0.582836, -0.662102, -0.694969, -0.393311, 0.135364, 0.124306, 0.101712, 0.106538, 0.089453, 0.099769, 0.337886, 0.311819, 0.340187, 0.117143, 0.122621, 0.106199]"
CC1=NC(C)=C(C(=O)N2CCCCC2)C1S(=O)(=O)NC(C)(C)C,"[-0.43354, 0.398094, -0.49445, 0.302366, -0.398218, -0.209786, 0.511412, -0.666947, -0.163909, -0.018284, -0.146656, -0.120176, -0.146656, -0.018284, -0.268414, 1.218863, -0.618889, -0.618889, -0.591936, 0.422954, -0.420985, -0.420985, -0.420985, 0.154174, 0.154174, 0.154174, 0.142621, 0.142621, 0.142621, 0.078409, 0.078409, 0.081883, 0.081883, 0.073761, 0.073761, 0.081883, 0.081883, 0.078409, 0.078409, 0.180749, 0.35846, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891]"
O=S(=O)(c1cc(Cl)sc1Cl)n1cccc1,"[-0.556137, 1.16524, -0.556137, -0.181264, -0.170509, 0.057454, -0.032914, 0.156566, 0.054573, 0.009824, -0.177537, -0.069869, -0.186548, -0.186548, -0.069869, 0.190737, 0.134852, 0.141617, 0.141617, 0.134852]"
O=C1N[C@@H](O)CNc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc21,"[-0.744153, 0.557618, -0.492837, 0.37539, -0.634085, -0.056809, -0.378989, 0.255054, -0.133838, 0.228315, -0.333163, 0.104779, 0.044444, -0.61454, 0.150952, -0.592189, 0.123596, -0.595798, 0.131474, -0.509042, -0.117438, 0.353394, 0.042295, 0.460776, 0.112782, 0.08641, 0.308118, 0.07702, 0.070699, 0.090008, 0.061698, 0.420028, 0.08491, 0.45476, 0.068933, 0.40998, 0.129448]"
COc1ccc(OC)c2c1c(CCC(C)[NH3+])c(C)n2C,"[-0.133812, -0.194335, 0.203548, -0.280033, -0.263829, 0.157682, -0.213548, -0.131916, 0.004445, -0.1468, -0.094237, -0.129918, -0.199545, 0.247334, -0.40015, -0.500614, 0.128217, -0.377558, -0.014329, -0.210809, 0.099102, 0.099102, 0.099102, 0.121492, 0.126382, 0.101363, 0.101363, 0.101363, 0.07661, 0.07661, 0.090098, 0.090098, 0.065301, 0.125324, 0.125324, 0.125324, 0.402412, 0.402412, 0.402412, 0.128179, 0.128179, 0.128179, 0.111489, 0.111489, 0.111489]"
COc1ccc(C23CCCN2c2ccccc2C(=O)N3)cc1,"[-0.130333, -0.254787, 0.258653, -0.230122, -0.103441, -0.042285, 0.328276, -0.212747, -0.125733, -0.004488, -0.200548, 0.205652, -0.217924, -0.048875, -0.15226, -0.068997, -0.181832, 0.579981, -0.726026, -0.486184, -0.103441, -0.230122, 0.106113, 0.106113, 0.106113, 0.129114, 0.116233, 0.102638, 0.102638, 0.086999, 0.086999, 0.069467, 0.069467, 0.124577, 0.112545, 0.110538, 0.107958, 0.364724, 0.116233, 0.129114]"
CC(C)(C)OC(=O)C([NH3+])c1ccc(Br)cn1,"[-0.435837, 0.453873, -0.435837, -0.435837, -0.318975, 0.584835, -0.536489, -0.015455, -0.423249, 0.19975, -0.157214, -0.06939, 0.062359, -0.10943, 0.053265, -0.346351, 0.130537, 0.130537, 0.130537, 0.130537, 0.130537, 0.130537, 0.130537, 0.130537, 0.130537, 0.176921, 0.388294, 0.388294, 0.388294, 0.142062, 0.151995, 0.119292]"
CN(C)c1ncccc1NC(=O)CC1OCCc2ccsc21,"[-0.219283, -0.149133, -0.219283, 0.25896, -0.44216, 0.105211, -0.163756, -0.095112, 0.099663, -0.417128, 0.622124, -0.711339, -0.348975, 0.214643, -0.305955, 0.064637, -0.194635, 0.063571, -0.170482, -0.195883, 0.05489, -0.118451, 0.101463, 0.101463, 0.101463, 0.101463, 0.101463, 0.101463, 0.090379, 0.127191, 0.125376, 0.363953, 0.134909, 0.134909, 0.046671, 0.068998, 0.068998, 0.100304, 0.100304, 0.134154, 0.162952]"
Cn1nccc1[C@@]1(O)C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncc1,"[-0.245636, 0.216329, -0.469354, 0.00013, -0.288969, 0.035351, 0.335144, -0.580716, -0.281089, 0.151996, -0.177394, -0.177394, 0.151996, -0.281089, -0.216992, 0.509368, -0.676345, 0.014264, -0.160295, 0.119857, -0.421778, 0.119857, -0.160295, 0.121587, 0.121587, 0.121587, 0.128902, 0.152559, 0.420823, 0.110117, 0.110117, 0.070185, 0.089152, 0.089152, 0.089152, 0.089152, 0.070185, 0.110117, 0.110117, 0.140557, 0.098724, 0.098724, 0.140557]"
O=C(NCC[N+](C)(C)C)c1cc(C=NO)[n+](Cc2ccccc2)cc1,"[-0.635831, 0.546562, -0.373726, 0.004283, -0.116602, 0.267569, -0.280134, -0.279445, -0.285108, 0.055054, -0.179496, 0.193737, -0.038674, -0.111506, -0.407307, 0.088647, -0.115597, 0.066853, -0.138842, -0.089347, -0.099828, -0.088123, -0.145792, 0.063538, -0.137419, 0.365098, 0.087289, 0.113008, 0.126627, 0.137942, 0.150891, 0.157109, 0.156055, 0.150121, 0.153193, 0.153531, 0.158141, 0.151187, 0.156167, 0.198807, 0.154999, 0.453274, 0.118958, 0.161317, 0.115671, 0.111801, 0.110237, 0.111394, 0.116126, 0.183814, 0.183775]"
CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C,"[-0.363668, 0.116287, -0.259065, 0.606277, -0.596234, -0.312465, 0.305461, -0.372798, 0.095682, -0.160554, -0.151179, -0.085473, -0.226276, 0.223698, -0.682319, -0.335789, 0.366866, -0.403054, -0.568289, 0.362793, -0.411566, 0.117933, 0.119415, 0.119887, 0.069049, 0.069853, 0.311625, 0.12451, 0.105348, 0.10349, 0.126803, 0.310652, 0.361497, 0.135534, 0.136211, 0.122517, 0.134863, 0.134297, 0.114305, 0.133876]"
O=C(Oc1ccccn1)C(C(F)(F)F)C(F)(F)F,"[-0.507705, 0.660066, -0.295044, 0.410515, -0.237388, -0.004523, -0.153462, 0.125347, -0.452761, -0.548424, 0.810881, -0.230047, -0.235511, -0.243501, 0.816277, -0.24136, -0.249295, -0.23297, 0.172255, 0.132059, 0.130043, 0.103636, 0.270911]"
N#Cc1c(N2CCCC2c2nnc3n2CCCCC3)nc2ccccn12,"[-0.568166, 0.310657, -0.132158, 0.278129, -0.151634, -0.011836, -0.126684, -0.157255, 0.064861, 0.22871, -0.373366, -0.45436, 0.301316, -0.067451, -0.024911, -0.149619, -0.12894, -0.117051, -0.204321, -0.525387, 0.314848, -0.211393, -0.04742, -0.16525, 0.012715, 0.03547, 0.074903, 0.074903, 0.083447, 0.083447, 0.096459, 0.096459, 0.092046, 0.090739, 0.090739, 0.088635, 0.088635, 0.07487, 0.07487, 0.080534, 0.080534, 0.114778, 0.114778, 0.157347, 0.130075, 0.136013, 0.146285]"
COc1cc(N)cc(C2(C)COC(C)C[NH2+]2)c1OC,"[-0.131299, -0.193959, 0.178849, -0.365143, 0.327771, -0.725937, -0.318915, -0.050831, 0.247055, -0.426095, -0.022701, -0.325593, 0.231546, -0.406333, -0.074226, -0.225525, 0.044634, -0.232567, -0.136127, 0.103972, 0.113454, 0.104609, 0.143559, 0.353521, 0.364285, 0.14826, 0.129371, 0.142036, 0.144068, 0.079829, 0.090621, 0.044906, 0.126725, 0.127915, 0.124021, 0.127904, 0.122802, 0.359479, 0.361462, 0.090737, 0.100501, 0.101359]"
Cc1nc(NC(=O)COC(=O)C2CC2C)c(Cl)cc1Cl,"[-0.410174, 0.278414, -0.449742, 0.332083, -0.456388, 0.570154, -0.596318, -0.084095, -0.263227, 0.638563, -0.636217, -0.215165, -0.23935, 0.055681, -0.342872, 0.034144, -0.071349, -0.153889, 0.053825, -0.090715, 0.136957, 0.136957, 0.136957, 0.378391, 0.138655, 0.138655, 0.131847, 0.127299, 0.127299, 0.086952, 0.111146, 0.111146, 0.111146, 0.173233]"
Cc1oc(COc2ccc(Cl)cc2)nc1CC#N,"[-0.404478, 0.21706, -0.213132, 0.37755, -0.044492, -0.260561, 0.258448, -0.206453, -0.139993, 0.125492, -0.163693, -0.139993, -0.206453, -0.519505, 0.093621, -0.216601, 0.391629, -0.555994, 0.147886, 0.147886, 0.147886, 0.12057, 0.12057, 0.142079, 0.137195, 0.137195, 0.142079, 0.182101, 0.182101]"
Cc1c(N)c(-c2ccc3c(c2)NC(=O)C(C)S3)nn1C,"[-0.36846, 0.051566, 0.08483, -0.695233, 0.029293, 0.075516, -0.142267, -0.117608, -0.043283, 0.200402, -0.224613, -0.408258, 0.576177, -0.65048, -0.065611, -0.339686, -0.099333, -0.496577, 0.186994, -0.24473, 0.131397, 0.131397, 0.131397, 0.33763, 0.33763, 0.10951, 0.124341, 0.13474, 0.374044, 0.129646, 0.123531, 0.123531, 0.123531, 0.126346, 0.126346, 0.126346]"
S(c1ncccc1)C1OC(COC(=O)C)C(OC(=O)C)C=C1,"[-0.158212, 0.230119, -0.406719, 0.109788, -0.168418, -0.017456, -0.186374, 0.210041, -0.332746, 0.119311, 0.013214, -0.29519, 0.731647, -0.646453, -0.514894, 0.133433, -0.312829, 0.728552, -0.627454, -0.51353, -0.153002, -0.163051, 0.093363, 0.127297, 0.121072, 0.142129, 0.073537, 0.078982, 0.093653, 0.099919, 0.173027, 0.173573, 0.161117, 0.085125, 0.166174, 0.16577, 0.181874, 0.140099, 0.143511]"
Fc1nccc(I)c1Br,"[-0.152825, 0.425799, -0.451942, 0.149538, -0.177179, 0.078908, -0.020206, -0.086169, -0.041812, 0.117471, 0.158417]"
O(C1(CC[NH+](C)C)c2c(cccc2)C=Cc2c1cccc2)CC,"[-0.333277, 0.241637, -0.244731, -0.034319, 0.078087, -0.241497, -0.245282, -0.031484, 0.072693, -0.139016, -0.099467, -0.097067, -0.125455, -0.140024, -0.138323, 0.069236, -0.022937, -0.129743, -0.100345, -0.09687, -0.147169, 0.112013, -0.365703, 0.096381, 0.116114, 0.100672, 0.104771, 0.339373, 0.138531, 0.14208, 0.146225, 0.140357, 0.142426, 0.151989, 0.109607, 0.109595, 0.110752, 0.102312, 0.109423, 0.110308, 0.109503, 0.110549, 0.106401, 0.112982, 0.053231, 0.046119, 0.115021, 0.117884, 0.11644]"
Clc1c(CON=CCC(N(C)C)=C(C#N)C#N)cccc1,"[-0.128823, 0.098941, 0.018693, 8e-06, -0.145691, -0.206247, 0.095492, -0.258608, 0.240707, 0.088861, -0.253352, -0.25046, -0.235141, 0.344581, -0.566538, 0.342826, -0.573483, -0.130443, -0.098311, -0.087435, -0.158904, 0.086412, 0.081204, 0.119925, 0.152082, 0.148787, 0.133085, 0.142153, 0.134139, 0.115273, 0.143295, 0.135434, 0.111493, 0.112318, 0.116597, 0.131131]"
[O-][NH+]=C(C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)CC1)C(=O)C,"[-0.37028, 0.203295, -0.130707, 0.520552, -0.675176, -0.408458, 0.180687, -0.204607, -0.030788, -0.008872, -0.087176, 0.057368, -0.142915, -0.091497, -0.092795, -0.092503, -0.144915, -0.03002, -0.205807, 0.528031, -0.521264, -0.472421, 0.328742, 0.320888, 0.071786, 0.10428, 0.110213, 0.11965, 0.101741, 0.341, 0.127704, 0.126271, 0.118565, 0.110111, 0.108297, 0.110811, 0.12022, 0.105574, 0.115526, 0.100465, 0.114881, 0.162642, 0.158188, 0.142717]"
NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccnc1,"[-0.659338, 0.609777, -0.712027, 0.058158, -0.230914, 0.101666, -0.157728, -0.096067, -0.111613, -0.094028, -0.16069, -0.566184, 1.197636, -0.622085, -0.613167, -0.163224, -0.02069, -0.126607, 0.130812, -0.38211, 0.110721, 0.397604, 0.38139, 0.086905, 0.096127, 0.110687, 0.117958, 0.107061, 0.104212, 0.106173, 0.109912, 0.374569, 0.140921, 0.147809, 0.10684, 0.119535]"
Cc1cc(Oc2cncc(C(N)=O)c2)c(C#N)c(C)n1,"[-0.41692, 0.397519, -0.347331, 0.314268, -0.217159, 0.213241, 0.010809, -0.360583, 0.071428, -0.061181, 0.631415, -0.687414, -0.716682, -0.15734, -0.194766, 0.354892, -0.513275, 0.355439, -0.421706, -0.5119, 0.141562, 0.141562, 0.141562, 0.171083, 0.135862, 0.112802, 0.401967, 0.401967, 0.175878, 0.144333, 0.144333, 0.144333]"
N#Cc1sc2nc(N)c(C#N)c(C3CC3)c2c1N,"[-0.618084, 0.366953, -0.249015, 0.011689, 0.21914, -0.504092, 0.469914, -0.624093, -0.204984, 0.354325, -0.538409, 0.16249, -0.073759, -0.220004, -0.220004, -0.17744, 0.310654, -0.601174, 0.388099, 0.388099, 0.126168, 0.121402, 0.121402, 0.121402, 0.121402, 0.373958, 0.373958]"
Clc1c(=O)c2c3n(c4c(c3ccc2)cccc4)c1O,"[-0.073868, -0.217877, 0.409889, -0.64355, -0.099471, 0.110882, -0.123399, 0.149845, -0.023337, -0.011822, -0.09136, -0.105744, -0.080234, -0.114801, -0.112755, -0.081442, -0.175729, 0.414685, -0.450378, 0.13185, 0.115505, 0.118122, 0.126945, 0.11216, 0.115104, 0.131211, 0.46957]"
CCCc1oc(-c2ccc3c(c2)OCCO3)cc1C[NH2+]C,"[-0.327115, -0.062481, -0.208025, 0.183001, -0.189226, 0.174219, 0.01705, -0.138775, -0.189663, 0.140982, 0.151657, -0.237595, -0.270744, 0.021097, 0.021199, -0.270233, -0.301989, -0.089231, -0.01813, -0.149225, -0.210188, 0.100946, 0.100946, 0.100946, 0.070524, 0.070524, 0.10287, 0.10287, 0.115346, 0.136956, 0.138304, 0.093911, 0.093911, 0.093911, 0.093911, 0.173612, 0.116086, 0.116086, 0.36689, 0.36689, 0.132658, 0.132658, 0.132658]"
O=C1CCCCC(C(F)(F)F)N1c1ccccc1,"[-0.677589, 0.576199, -0.268348, -0.104444, -0.122326, -0.172206, -0.06495, 0.73955, -0.24772, -0.24772, -0.24772, -0.223706, 0.162518, -0.167286, -0.08261, -0.095894, -0.08261, -0.167286, 0.125015, 0.125015, 0.083026, 0.083026, 0.080636, 0.080636, 0.095989, 0.095989, 0.136035, 0.130333, 0.110099, 0.107919, 0.110099, 0.130333]"
CC(C)CNC(=O)c1c(N)nc2c(c1C(C)C)c(=O)n(C)c(=O)n2C,"[-0.365544, 0.099172, -0.365544, 0.004848, -0.384298, 0.570074, -0.681947, -0.298861, 0.472987, -0.629004, -0.52562, 0.351563, -0.284326, 0.15092, 0.093258, -0.366486, -0.366486, 0.514322, -0.553863, -0.189569, -0.202929, 0.597371, -0.655794, -0.137721, -0.201833, 0.104692, 0.104692, 0.104692, 0.053422, 0.104692, 0.104692, 0.104692, 0.073045, 0.073045, 0.339248, 0.377507, 0.377507, 0.052, 0.109731, 0.109731, 0.109731, 0.109731, 0.109731, 0.109731, 0.121419, 0.121419, 0.121419, 0.119579, 0.119579, 0.119579]"
P(=O)(N1CC1)(N1CC1)NC(=O)c1ccc(F)cc1,"[1.283978, -0.8111, -0.433267, -0.079026, -0.079026, -0.433267, -0.079026, -0.079026, -0.630831, 0.606808, -0.561717, -0.081419, -0.078061, -0.225547, 0.307849, -0.169195, -0.225547, -0.078061, 0.117473, 0.117473, 0.117473, 0.117473, 0.117473, 0.117473, 0.117473, 0.117473, 0.34703, 0.126637, 0.152697, 0.152697, 0.126637]"
COCc1nn(C(C)C2CC2)c2sc(C(=O)[O-])cc12,"[-0.134781, -0.308475, 0.023474, 0.112046, -0.398626, 0.112503, 0.149136, -0.38149, -0.065765, -0.236683, -0.236683, 0.02224, 0.032749, -0.138634, 0.702935, -0.81564, -0.81528, -0.115872, -0.091662, 0.09566, 0.09566, 0.09566, 0.079283, 0.079283, 0.079989, 0.121776, 0.121776, 0.121776, 0.089992, 0.114278, 0.114278, 0.114278, 0.114278, 0.146542]"
CC1CC(C)(CO)Oc2oc3ccccc3c(=O)c21,"[-0.364991, 0.117878, -0.272904, 0.326677, -0.424185, 0.036105, -0.599867, -0.303839, 0.438288, -0.219897, 0.254239, -0.20553, -0.055326, -0.113599, -0.077451, -0.148114, 0.436706, -0.62025, -0.297325, 0.10886, 0.10886, 0.10886, 0.06527, 0.110573, 0.110573, 0.131772, 0.131772, 0.131772, 0.071709, 0.071709, 0.437978, 0.151535, 0.119881, 0.11799, 0.114272]"
COc1ccc2nc(C)n(Cn3ccnc3)c(=O)c2c1,"[-0.133952, -0.233763, 0.261087, -0.186887, -0.134719, 0.219546, -0.548025, 0.451294, -0.455092, -0.205314, 0.052496, 0.005183, -0.117149, -0.035442, -0.529471, 0.096135, 0.514079, -0.599966, -0.112054, -0.207641, 0.108621, 0.108621, 0.108621, 0.143746, 0.130019, 0.156212, 0.156212, 0.156212, 0.134201, 0.134201, 0.141368, 0.130103, 0.155041, 0.136481]"
Cc1ccc(C(C)(C)C)cc1S(=O)CCCS(N)(=O)=O,"[-0.384903, 0.139213, -0.154601, -0.121176, 0.058641, 0.229622, -0.384806, -0.383426, -0.385102, -0.150754, -0.113856, 0.604309, -0.728474, -0.241147, -0.09317, -0.339166, 1.339929, -0.853976, -0.698705, -0.697585, 0.131839, 0.127546, 0.116769, 0.11877, 0.112674, 0.109569, 0.107811, 0.112091, 0.113527, 0.110839, 0.110492, 0.109886, 0.10806, 0.113057, 0.106966, 0.13963, 0.148936, 0.091309, 0.091019, 0.179147, 0.175867, 0.412033, 0.411295]"
COC(C)(C)c1noc(C2=CN3CCS(=O)(=O)N=C3C=C2)n1,"[-0.121055, -0.347467, 0.331238, -0.427108, -0.433492, 0.285035, -0.331699, -0.082687, 0.388931, -0.104827, 0.054736, -0.036779, -0.015669, -0.360834, 1.275165, -0.676116, -0.671994, -0.689558, 0.42208, -0.207914, -0.017169, -0.495668, 0.092255, 0.094098, 0.110056, 0.132297, 0.133684, 0.134246, 0.135024, 0.144858, 0.133453, 0.164125, 0.118159, 0.169803, 0.195607, 0.208027, 0.157323, 0.139838]"
CCOC(=O)c1sc2ccsc2c1CNC(=O)C(C)(C)C#N,"[-0.364025, 0.125838, -0.285631, 0.607661, -0.551651, -0.211978, 0.090911, 0.009742, -0.148179, -0.162619, 0.094733, -0.084855, 0.065568, -0.01125, -0.388921, 0.535843, -0.649766, 0.096154, -0.379356, -0.379356, 0.311804, -0.492008, 0.119796, 0.119796, 0.119796, 0.072956, 0.072956, 0.15312, 0.178092, 0.101284, 0.101284, 0.304751, 0.137918, 0.137918, 0.137918, 0.137918, 0.137918, 0.137918]"
s1c(-n2c(=O)n(CC)nc2)nc2c1C(C)Sc1sccc1-2,"[0.041665, 0.276823, -0.151673, 0.550591, -0.614234, -0.033703, 0.030936, -0.349136, -0.334571, 0.135396, -0.423492, 0.150478, -0.088662, 0.07407, -0.364365, -0.070284, -0.070817, 0.086355, -0.196268, -0.136848, -0.021359, 0.09797, 0.091321, 0.126305, 0.115274, 0.11344, 0.173332, 0.128865, 0.121227, 0.119053, 0.12019, 0.168959, 0.133161]"
O=C(O[C@@H]1C2=C([C@@](CO)(C)CC2(C)C)[C@H](CO)[C@H](C)C1)C,"[-0.644805, 0.720482, -0.308326, 0.190788, -0.096245, -0.021606, 0.120807, 0.073126, -0.619805, -0.39409, -0.239763, 0.220761, -0.386572, -0.386572, -0.085501, 0.11061, -0.63015, 0.064361, -0.370187, -0.231566, -0.513187, 0.054514, 0.057415, 0.057415, 0.415921, 0.11729, 0.11729, 0.11729, 0.086706, 0.086706, 0.107053, 0.107053, 0.107053, 0.107053, 0.107053, 0.107053, 0.072278, 0.055918, 0.055918, 0.405792, 0.057766, 0.112521, 0.112521, 0.112521, 0.093226, 0.093226, 0.16763, 0.16763, 0.16763]"
CCOc1cc(=O)n2c(c1C(=O)OCc1c(C)noc1C)CCC2,"[-0.364421, 0.11408, -0.212902, 0.341484, -0.461841, 0.552202, -0.6994, -0.118511, 0.276903, -0.321164, 0.609194, -0.576245, -0.292146, 0.075343, -0.195678, 0.267351, -0.391443, -0.392174, -0.09187, 0.284742, -0.415301, -0.199072, -0.130859, -0.009904, 0.11854, 0.11854, 0.11854, 0.075983, 0.075983, 0.165929, 0.095456, 0.095456, 0.141642, 0.141642, 0.141642, 0.154211, 0.154211, 0.154211, 0.114989, 0.114989, 0.094465, 0.094465, 0.09037, 0.09037]"
CC(C[NH2+]Cc1ccco1)[NH+]1CCOCC1(C)C,"[-0.410985, 0.138999, -0.097035, -0.156863, -0.093843, 0.167396, -0.239326, -0.202027, 0.022637, -0.171947, -0.10171, -0.093789, 0.03235, -0.314802, -0.035835, 0.282287, -0.435576, -0.435576, 0.143132, 0.143132, 0.143132, 0.106755, 0.145639, 0.145639, 0.347174, 0.347174, 0.154477, 0.154477, 0.167346, 0.151212, 0.136263, 0.315035, 0.143955, 0.143955, 0.09414, 0.09414, 0.101213, 0.101213, 0.144406, 0.144406, 0.144406, 0.144406, 0.144406, 0.144406]"
O=C1C=C2[C@@](C)([C@@H]([C@H](O)c3cc(CO)ccc3)CCC2)CC1,"[-0.64752, 0.547852, -0.345591, 0.175801, 0.109988, -0.385794, -0.069864, 0.197299, -0.611195, 0.037959, -0.201371, 0.072966, 0.093206, -0.627183, -0.157325, -0.090864, -0.144701, -0.164958, -0.112343, -0.178637, -0.161629, -0.25994, 0.133868, 0.119214, 0.119214, 0.119214, 0.073172, 0.039933, 0.421547, 0.114213, 0.0607, 0.0607, 0.447503, 0.096337, 0.104886, 0.103533, 0.077955, 0.077955, 0.077205, 0.077205, 0.099277, 0.099277, 0.083913, 0.083913, 0.116555, 0.116555]"
Cn1c(=O)c2c(N3CCCc4ccccc43)ccnc2n(C)c1=O,"[-0.202108, -0.176893, 0.519737, -0.58204, -0.288924, 0.257425, -0.149676, -0.015402, -0.148273, -0.156355, 0.032036, -0.146712, -0.115815, -0.096553, -0.177211, 0.122781, -0.267593, 0.15259, -0.472575, 0.349832, -0.134908, -0.205895, 0.599219, -0.648629, 0.124103, 0.124103, 0.124103, 0.084461, 0.084461, 0.088443, 0.088443, 0.089988, 0.089988, 0.111682, 0.106809, 0.110161, 0.119825, 0.139304, 0.103291, 0.120925, 0.120925, 0.120925]"
Cc1cc(Br)c2c(c1)NCCC(C)O2,"[-0.368733, 0.180075, -0.241328, 0.030875, -0.127533, 0.091521, 0.148006, -0.272512, -0.448679, 0.02898, -0.238293, 0.265252, -0.399268, -0.313201, 0.119266, 0.119266, 0.119266, 0.127305, 0.133046, 0.324277, 0.065953, 0.065953, 0.097072, 0.097072, 0.041324, 0.118346, 0.118346, 0.118346]"
C/C1=N/CC/N=C\CC(C)(C)[NH2+]CC[NH2+]C(C)(C)C1,"[-0.434844, 0.382334, -0.455122, 0.006132, 0.007941, -0.455122, 0.188008, -0.280112, 0.350842, -0.439148, -0.439148, -0.24032, -0.037876, -0.033206, -0.268805, 0.369436, -0.441126, -0.441126, -0.309483, 0.13765, 0.13765, 0.13765, 0.073181, 0.073181, 0.075953, 0.075953, 0.081153, 0.122459, 0.122459, 0.143995, 0.143995, 0.143995, 0.143995, 0.143995, 0.143995, 0.363631, 0.363631, 0.124043, 0.124043, 0.124043, 0.124043, 0.368844, 0.368844, 0.143423, 0.143423, 0.143423, 0.143423, 0.143423, 0.143423, 0.123911, 0.123911]"
CS(=O)(=O)Nc1cccc(OC2CC2)c1C(N)=O,"[-0.577977, 1.341844, -0.652201, -0.662299, -0.544384, 0.272454, -0.246966, -0.037711, -0.265295, 0.268083, -0.266885, 0.168019, -0.268791, -0.268584, -0.288682, 0.659204, -0.664584, -0.71895, 0.224656, 0.224656, 0.224656, 0.340601, 0.121607, 0.117904, 0.129032, 0.077284, 0.12817, 0.12817, 0.12817, 0.12817, 0.390313, 0.390313]"
O=C1NCC2C[NH+](Cc3ccc(Oc4ccccc4)o3)CCN12,"[-0.733937, 0.643844, -0.465947, -0.007633, 0.08753, -0.111965, 0.008215, -0.122692, 0.150084, -0.194464, -0.355707, 0.398518, -0.268563, 0.256174, -0.203301, -0.076835, -0.112218, -0.072578, -0.203721, -0.239479, -0.073475, -0.031669, -0.263759, 0.388441, 0.092642, 0.081993, 0.086314, 0.132087, 0.143389, 0.325924, 0.147084, 0.159157, 0.172616, 0.170869, 0.143981, 0.116286, 0.111056, 0.113907, 0.14284, 0.133498, 0.122588, 0.099676, 0.109228]"
C[C@H]1c2cccn2CCN1S(=O)(=O)C=Cc1ccc(Cl)cc1,"[-0.388012, 0.159128, 0.06792, -0.282682, -0.244053, -0.123247, 0.0049, -0.043574, -0.032793, -0.343383, 1.198931, -0.657021, -0.657021, -0.347597, 0.004638, 0.069432, -0.098194, -0.160701, 0.17018, -0.137449, -0.160701, -0.098194, 0.116908, 0.116908, 0.116908, 0.068407, 0.140533, 0.134636, 0.131284, 0.108449, 0.108449, 0.084958, 0.084958, 0.19736, 0.138786, 0.133553, 0.141921, 0.141921, 0.133553]"
O=C(N/N=C/c1ccc(O)cc1)c1onc(-c2ccccc2)n1,"[-0.609709, 0.467348, -0.242209, -0.210171, 0.053155, 0.000563, -0.08514, -0.24101, 0.357516, -0.563363, -0.24101, -0.08514, 0.277289, -0.057627, -0.277889, 0.320378, 0.008794, -0.104621, -0.094799, -0.075081, -0.094799, -0.104621, -0.452031, 0.360399, 0.132192, 0.108701, 0.1433, 0.480092, 0.1433, 0.108701, 0.112622, 0.11898, 0.114289, 0.11898, 0.112622]"
CCC1C[NH2+]C(C)CN1c1c(C)ccnc1Cl,"[-0.326538, -0.120061, 0.081293, -0.044975, -0.246316, 0.185733, -0.397051, -0.104814, -0.232474, 0.01553, 0.160173, -0.374873, -0.208135, 0.124583, -0.452656, 0.245311, -0.131116, 0.106121, 0.106121, 0.106121, 0.08071, 0.08071, 0.052434, 0.111468, 0.111468, 0.379128, 0.379128, 0.084441, 0.129265, 0.129265, 0.129265, 0.098533, 0.098533, 0.13555, 0.13555, 0.13555, 0.136452, 0.100578]"
Cn1cncc1-c1ncc2c(Br)ccn2n1,"[-0.236935, 0.083706, 0.103756, -0.517482, -0.029746, -0.021734, 0.316401, -0.379523, 0.109572, -0.010802, -0.00644, -0.084544, -0.202189, -0.083964, 0.221978, -0.363004, 0.118043, 0.132601, 0.117894, 0.147289, 0.129872, 0.127293, 0.165855, 0.162102]"
Clc1ccc(Cn2nc[n+](N[N+]([O-])=O)c2)cc1,"[-0.143066, 0.157194, -0.157162, -0.115379, 0.050686, -0.10868, 0.203427, -0.273785, 0.105131, 0.130271, -0.259782, 0.683997, -0.370793, -0.371276, 0.045882, -0.121568, -0.153196, 0.141402, 0.132341, 0.145726, 0.152207, 0.22289, 0.387802, 0.241568, 0.135502, 0.138658]"
COc1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2=O,"[-0.139672, -0.209393, 0.289734, -0.211563, -0.028083, -0.107171, -0.096356, -0.176106, 1.178099, -0.581013, -0.580723, -0.393967, 0.405855, -0.415727, -0.418251, -0.428625, 0.531804, -0.567161, 0.120051, 0.110385, 0.111004, 0.154866, 0.133155, 0.175743, 0.131875, 0.126719, 0.119631, 0.122574, 0.132682, 0.122293, 0.126834, 0.137843, 0.122665]"
CC([NH3+])c1c(F)cccc1OC1CCCCC1C,"[-0.399757, 0.239529, -0.481099, -0.224192, 0.270585, -0.154972, -0.278574, -0.029408, -0.262672, 0.267703, -0.276883, 0.18919, -0.205754, -0.109699, -0.12584, -0.14905, 0.001138, -0.360364, 0.129355, 0.129355, 0.129355, 0.088695, 0.39798, 0.39798, 0.39798, 0.146186, 0.119569, 0.128456, 0.054152, 0.086594, 0.086594, 0.067759, 0.067759, 0.068286, 0.068286, 0.074994, 0.074994, 0.059182, 0.105535, 0.105535, 0.105535]"
Cc1nnc(N2CCc3ccccc32)c(C#N)c1C,"[-0.403473, 0.22637, -0.262983, -0.289778, 0.291895, -0.186473, -0.009891, -0.166379, 0.032125, -0.145299, -0.125563, -0.094428, -0.199924, 0.132248, -0.10293, 0.330889, -0.464528, 0.140136, -0.383646, 0.139332, 0.139332, 0.139332, 0.080963, 0.080963, 0.102123, 0.102123, 0.118143, 0.10535, 0.110802, 0.124224, 0.146315, 0.146315, 0.146315]"
NS(=O)(=O)c1cc(O)cc(S(N)(=O)=O)c1,"[-0.827286, 1.278448, -0.659714, -0.655816, -0.082492, -0.210951, 0.362196, -0.534339, -0.187534, -0.087545, 1.27764, -0.822678, -0.657513, -0.658238, -0.121755, 0.407635, 0.407635, 0.172595, 0.469609, 0.172595, 0.407635, 0.407635, 0.142237]"
Cn1c(O)c(-c2cc(O)on2)c(=O)c2ccccc12,"[-0.21606, -0.078127, 0.432782, -0.459909, -0.325271, 0.262365, -0.454967, 0.498473, -0.511914, -0.141154, -0.355232, 0.419644, -0.627367, -0.122688, -0.078588, -0.115787, -0.058574, -0.191817, 0.165409, 0.129723, 0.129723, 0.129723, 0.413083, 0.185785, 0.497703, 0.107241, 0.116359, 0.118386, 0.131055]"
CC(C)c1nc(C2CC(=O)Nc3c2c(C(C)(C)C)nn3C)co1,"[-0.353895, 0.033085, -0.353895, 0.387274, -0.56447, 0.131976, 0.020322, -0.306358, 0.631164, -0.68021, -0.420482, 0.204843, -0.204163, 0.123059, 0.231875, -0.377025, -0.377025, -0.377025, -0.480181, 0.141157, -0.244316, -0.067684, -0.171889, 0.113821, 0.113821, 0.113821, 0.086111, 0.113821, 0.113821, 0.113821, 0.095513, 0.144421, 0.144421, 0.392804, 0.109004, 0.109004, 0.109004, 0.109004, 0.109004, 0.109004, 0.109004, 0.109004, 0.109004, 0.130468, 0.130468, 0.130468, 0.155226]"
[N@H+]1(C)[C@H]2[C@@H](C#Cc3ccccc3)[C@@H](c3ccc(C)cc3)C[C@@H]1CC2,"[0.016196, -0.235711, 0.092662, -0.018143, -0.116582, -0.154019, 0.132107, -0.138626, -0.096829, -0.098353, -0.09686, -0.13304, -0.021715, 0.058224, -0.152353, -0.164756, 0.153327, -0.375366, -0.162071, -0.140481, -0.231362, 0.125776, -0.189376, -0.1891, 0.34273, 0.128356, 0.139319, 0.139858, 0.102575, 0.121599, 0.118444, 0.113316, 0.110126, 0.112597, 0.115038, 0.071148, 0.111862, 0.110595, 0.117068, 0.11799, 0.118106, 0.109713, 0.108159, 0.118078, 0.099077, 0.09453, 0.106058, 0.09926, 0.104194, 0.106654]"
Cc1cccc2c1C(C[NH3+])[NH+](C)CC2[NH+]1CCC[NH2+]CC1,"[-0.402212, 0.140481, -0.154247, -0.067876, -0.156089, 0.008777, -0.076077, 0.0423, -0.036147, -0.417083, 0.022172, -0.254252, -0.116848, 0.0426, -0.034992, -0.065183, -0.186457, -0.019233, -0.203902, -0.049412, -0.096331, 0.13705, 0.13705, 0.13705, 0.114595, 0.119297, 0.133916, 0.137287, 0.137772, 0.137772, 0.395479, 0.395479, 0.395479, 0.344053, 0.153004, 0.153004, 0.153004, 0.155026, 0.155026, 0.144716, 0.312503, 0.144324, 0.144324, 0.128127, 0.128127, 0.113416, 0.113416, 0.38025, 0.38025, 0.1427, 0.1427, 0.156908, 0.156908]"
CN1CC(S(=O)(=O)Nc2ccc3oc(O)nc3c2)C=C1C(N)=O,"[-0.228911, -0.138191, -0.036902, -0.139829, 1.215969, -0.63358, -0.63358, -0.561262, 0.260062, -0.215114, -0.153365, 0.139126, -0.25846, 0.665066, -0.513125, -0.629079, 0.173936, -0.279556, -0.244416, 0.029879, 0.62263, -0.646998, -0.693737, 0.104118, 0.104118, 0.104118, 0.096372, 0.096372, 0.164028, 0.396248, 0.127014, 0.150232, 0.510437, 0.165015, 0.158844, 0.361262, 0.361262]"
Cc1sc2nc[nH]c(=O)c2c1S(=O)(=O)N1CCCCC1,"[-0.387965, 0.145775, 0.086116, 0.188806, -0.473902, 0.295569, -0.344347, 0.563614, -0.637092, -0.160501, -0.200305, 1.176011, -0.640496, -0.640496, -0.296656, -0.015312, -0.144553, -0.126831, -0.144553, -0.015312, 0.145671, 0.145671, 0.145671, 0.138253, 0.395172, 0.077367, 0.077367, 0.085651, 0.085651, 0.07496, 0.07496, 0.085651, 0.085651, 0.077367, 0.077367]"
COc1ccc(Cl)c2c1c(C(C)(C)C[NH3+])c(C)n2C,"[-0.137997, -0.160306, 0.218468, -0.272833, -0.159005, 0.043545, -0.136792, 0.044625, -0.129288, -0.142646, 0.205397, -0.402596, -0.404412, -0.018829, -0.442697, 0.148574, -0.396486, -0.004337, -0.226097, 0.111906, 0.100705, 0.099723, 0.127186, 0.126038, 0.105312, 0.116192, 0.111919, 0.105733, 0.113584, 0.116955, 0.100638, 0.095067, 0.401361, 0.396793, 0.393752, 0.136202, 0.133972, 0.134457, 0.108801, 0.108585, 0.12883]"
CCOC(=O)C1CCCN(c2ncnc(-n3cc[nH+]c3)c2N)C1,"[-0.367114, 0.127502, -0.292018, 0.631731, -0.617117, -0.145902, -0.137017, -0.143233, -0.031969, -0.183074, 0.290728, -0.461624, 0.247577, -0.472186, 0.216705, -0.010484, -0.084884, -0.021938, -0.17584, 0.146717, 0.09395, -0.615323, -0.04522, 0.117736, 0.121831, 0.117796, 0.071949, 0.066544, 0.115705, 0.087406, 0.087057, 0.087093, 0.09045, 0.083995, 0.074796, 0.094982, 0.192306, 0.179419, 0.398781, 0.193101, 0.363885, 0.35255, 0.088057, 0.064596]"
[NH3+]CCn1nc(Br)c(Br)c1Br,"[-0.430431, 0.043359, -0.090544, 0.174293, -0.344669, 0.12977, -0.046524, -0.100301, -0.030478, 0.056616, -0.010398, 0.401213, 0.401213, 0.401213, 0.101086, 0.101086, 0.121747, 0.121747]"
O=C1C(Nc2ccccc2)=CC(=O)c2noc(N(CCO)CCO)c21,"[-0.467397, 0.392965, 0.208002, -0.294296, 0.218047, -0.181248, -0.080375, -0.107727, -0.080375, -0.181248, -0.382909, 0.448582, -0.619171, 0.104924, -0.267875, -0.091258, 0.356916, -0.080872, -0.089025, 0.108992, -0.624653, -0.089025, 0.108992, -0.624653, -0.301494, 0.342095, 0.136476, 0.112748, 0.111932, 0.112748, 0.136476, 0.144531, 0.113623, 0.113623, 0.067408, 0.067408, 0.397525, 0.113623, 0.113623, 0.067408, 0.067408, 0.397525]"
CCC(C(=O)Nc1nc(Cc2cccc(F)c2)n[nH]1)N1CCCC1=O,"[-0.32139, -0.119126, -0.012938, 0.564889, -0.579486, -0.458983, 0.510993, -0.622654, 0.368416, -0.246106, 0.148608, -0.182574, -0.051428, -0.25182, 0.311126, -0.173124, -0.300755, -0.420586, -0.198446, -0.164987, -0.023783, -0.120431, -0.263136, 0.555705, -0.698372, 0.107675, 0.107675, 0.107675, 0.09147, 0.09147, 0.111596, 0.397448, 0.126635, 0.126635, 0.114371, 0.111875, 0.146659, 0.148129, 0.385115, 0.074219, 0.074219, 0.088598, 0.088598, 0.125162, 0.125162]"
Nc1nc(-c2ccco2)nc(SCc2ccccc2)c1N,"[-0.660063, 0.410243, -0.593227, 0.329637, 0.111284, -0.200178, -0.20064, 0.041826, -0.179868, -0.457582, 0.127257, -0.107225, -0.174218, 0.105965, -0.150535, -0.09556, -0.105123, -0.09556, -0.150535, 0.050332, -0.669882, 0.378501, 0.378501, 0.153769, 0.150848, 0.130216, 0.114937, 0.114937, 0.114288, 0.108284, 0.107594, 0.108284, 0.114288, 0.344604, 0.344604]"
N=c1n(N)c2ccccc2n1CC(=O)c1cccs1,"[-0.86201, 0.476909, -0.056169, -0.598814, 0.056192, -0.168687, -0.117498, -0.102627, -0.183583, 0.103239, -0.152431, -0.150973, 0.464101, -0.534626, -0.148427, -0.079012, -0.119344, -0.144961, 0.111557, 0.346499, 0.321981, 0.321981, 0.133478, 0.106611, 0.107021, 0.133859, 0.138562, 0.138562, 0.1362, 0.143926, 0.178487]"
c1cncc(O[C@@H]2[C@H]3CC[C@@H]2N([C@@H]2CCOC2)C3)c1,"[-0.110618, 0.056134, -0.412015, -0.009904, 0.232938, -0.275647, 0.117978, -0.061686, -0.150114, -0.187398, 0.050344, -0.294845, 0.098857, -0.228369, 0.082888, -0.371682, 0.01226, -0.055233, -0.186253, 0.130602, 0.090856, 0.112956, 0.075688, 0.084715, 0.08358, 0.081129, 0.086044, 0.085472, 0.074141, 0.064153, 0.094129, 0.093153, 0.049175, 0.065702, 0.063437, 0.075129, 0.077994, 0.057959, 0.146349]"
[O-]C(=O)C1=C[C@]2(CC1=O)Oc1c(C(=O)C)c(O)c(C)c(O)c1C2=C,"[-0.80721, 0.728779, -0.808375, -0.173499, -0.102061, 0.27562, -0.358508, 0.523049, -0.552683, -0.254184, 0.257074, -0.313645, 0.579555, -0.623159, -0.473523, 0.312918, -0.502221, -0.160981, -0.358941, 0.308081, -0.473551, -0.226275, 0.074045, -0.391317, 0.172759, 0.16843, 0.150482, 0.149942, 0.137224, 0.159076, 0.455269, 0.141062, 0.132593, 0.128925, 0.443449, 0.13905, 0.14275]"
Cn1c(=O)c2nc(Cl)n(CC(=O)c3ccccc3)c2n(C)c1=O,"[-0.201671, -0.173904, 0.503356, -0.623603, -0.08267, -0.478107, 0.317412, -0.020477, -0.05147, -0.190547, 0.43934, -0.519778, -0.055897, -0.088742, -0.097834, -0.061494, -0.097834, -0.088742, 0.215357, -0.104445, -0.227278, 0.593656, -0.636303, 0.125988, 0.125988, 0.125988, 0.162127, 0.162127, 0.122975, 0.118562, 0.117208, 0.118562, 0.122975, 0.143059, 0.143059, 0.143059]"
CC1C[NH+]2CC(O)CC2C[NH+]1Cc1cc2ccccc2nc1N(C)C,"[-0.391263, 0.136706, -0.120559, 0.018369, -0.130888, 0.268532, -0.6501, -0.260497, 0.097451, -0.110046, -0.040505, -0.091856, -0.055913, -0.112542, 0.021611, -0.132888, -0.104852, -0.069261, -0.178526, 0.214544, -0.472315, 0.302839, -0.148248, -0.223791, -0.223791, 0.138045, 0.138045, 0.138045, 0.128618, 0.15137, 0.15137, 0.341504, 0.13795, 0.13795, 0.066266, 0.439159, 0.124642, 0.124642, 0.096725, 0.140849, 0.140849, 0.328402, 0.137171, 0.137171, 0.15326, 0.120465, 0.113698, 0.112644, 0.120008, 0.106489, 0.106489, 0.106489, 0.106489, 0.106489, 0.106489]"
OC12CCCCC1C(Cc1ccc(Br)o1)[NH2+]CC2,"[-0.640612, 0.331084, -0.208419, -0.104242, -0.127495, -0.137359, -0.131036, 0.13373, -0.263884, 0.241096, -0.247308, -0.232997, 0.182395, -0.082014, -0.205122, -0.229318, 0.008841, -0.27062, 0.436562, 0.08603, 0.08603, 0.06544, 0.06544, 0.066181, 0.066181, 0.073129, 0.073129, 0.101148, 0.085231, 0.133921, 0.133921, 0.168577, 0.170215, 0.372217, 0.372217, 0.104627, 0.104627, 0.109228, 0.109228]"
CC(C)(C(=O)[O-])c1nc(-c2ccc(N)cc2)cs1,"[-0.360487, 0.048826, -0.354797, 0.68086, -0.799655, -0.825239, 0.184143, -0.394713, 0.174597, -0.013288, -0.11147, -0.23974, 0.30402, -0.735341, -0.236796, -0.114591, -0.283358, 0.022709, 0.114123, 0.114123, 0.114123, 0.114123, 0.114123, 0.114123, 0.107634, 0.126813, 0.362492, 0.362492, 0.126813, 0.107634, 0.175702]"
Clc1ccc(Cn2cnc(Cl)n2)c(Cl)c1,"[-0.129174, 0.175224, -0.16754, -0.097401, -0.000662, -0.097317, 0.175318, 0.130181, -0.529528, 0.368797, -0.05973, -0.440763, 0.126167, -0.098412, -0.226455, 0.146405, 0.138708, 0.12674, 0.12674, 0.167144, 0.16556]"
O=c1nc[nH]cc1-c1nc(-c2cccc(F)c2)no1,"[-0.667196, 0.583984, -0.543821, 0.299172, -0.23835, 0.156774, -0.234328, 0.420689, -0.498288, 0.318197, 0.04821, -0.13403, -0.057984, -0.216819, 0.307345, -0.165854, -0.250215, -0.316845, -0.086018, 0.157907, 0.40853, 0.158912, 0.117744, 0.125323, 0.154409, 0.152553]"
CCOC(=O)c1c(OC(C)=O)c2ccccc2c(=O)n1C,"[-0.368103, 0.121129, -0.27033, 0.588714, -0.553554, -0.064174, 0.115351, -0.287871, 0.725965, -0.517752, -0.597479, 0.020559, -0.123834, -0.059182, -0.089388, -0.085747, -0.077665, 0.481628, -0.656677, -0.020253, -0.231467, 0.122499, 0.122499, 0.122499, 0.081655, 0.081655, 0.178818, 0.178818, 0.178818, 0.125166, 0.123701, 0.121667, 0.117175, 0.13172, 0.13172, 0.13172]"
CC1OCN=C1C(=O)NCCC1=c2ccccc2=NC1,"[-0.402983, 0.203019, -0.386456, 0.182554, -0.389586, 0.116735, 0.521901, -0.644006, -0.373425, 0.042368, -0.205936, 0.113261, -0.060424, -0.107355, -0.109561, -0.045408, -0.188681, 0.259764, -0.57565, -0.070001, 0.12956, 0.12956, 0.12956, 0.066661, 0.084193, 0.084193, 0.359418, 0.084785, 0.084785, 0.108699, 0.108699, 0.117648, 0.11429, 0.11843, 0.123491, 0.137949, 0.137949]"
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)o2)s1,"[-0.151463, -0.495607, 1.226933, -0.671015, -0.671015, -0.231774, -0.075232, -0.157503, 0.042413, -0.010195, -0.37718, 0.51943, -0.712382, 0.060353, -0.13909, -0.248059, 0.265229, -0.057337, -0.166123, 0.129018, 0.105684, 0.105684, 0.105684, 0.385458, 0.149764, 0.15778, 0.103654, 0.103654, 0.346599, 0.168578, 0.188056]"
Cc1ccc2c(c1)-c1nc3nnnn3nc1C(C)(C)O2,"[-0.373149, 0.139307, -0.091471, -0.208079, 0.254657, -0.103927, -0.14107, 0.232131, -0.366616, 0.380031, -0.383554, -0.060323, -0.17247, 0.175574, -0.175117, 0.088172, 0.347651, -0.430412, -0.430412, -0.280266, 0.122131, 0.122131, 0.122131, 0.126628, 0.147909, 0.118001, 0.140069, 0.140069, 0.140069, 0.140069, 0.140069, 0.140069]"
CCC1C(=O)Nc2c1cc(C(C)O)c(Cl)c2C,"[-0.323494, -0.074184, -0.142732, 0.584393, -0.666017, -0.394412, 0.123036, -0.006205, -0.168452, -0.058174, 0.297521, -0.417191, -0.662147, 0.049654, -0.100514, 0.020781, -0.36193, 0.105684, 0.105684, 0.105684, 0.075635, 0.075635, 0.126587, 0.37151, 0.120145, 0.049706, 0.122087, 0.122087, 0.122087, 0.416513, 0.127008, 0.127008, 0.127008]"
COc1ccc(OC)c2c1C(O)c1c(OC)ccc(OC)c1C2O,"[-0.130348, -0.220929, 0.198236, -0.209937, -0.209937, 0.198236, -0.220929, -0.130348, -0.09566, -0.09566, 0.224378, -0.640953, -0.09566, 0.198236, -0.220929, -0.130348, -0.209937, -0.209937, 0.198236, -0.220929, -0.130348, -0.09566, 0.224378, -0.640953, 0.10516, 0.10516, 0.10516, 0.131618, 0.131618, 0.10516, 0.10516, 0.10516, 0.041244, 0.398413, 0.10516, 0.10516, 0.10516, 0.131618, 0.131618, 0.10516, 0.10516, 0.10516, 0.041244, 0.398413]"
COCC(=O)NC1CC[NH+](Cc2ccncc2)CC1C(=O)N(C)C,"[-0.139554, -0.260143, -0.095972, 0.558399, -0.679082, -0.421342, 0.162464, -0.198485, -0.036817, -0.00198, -0.102753, 0.125706, -0.193221, 0.11435, -0.430304, 0.11435, -0.193221, -0.048145, -0.180059, 0.47838, -0.643381, -0.039861, -0.232681, -0.232681, 0.0991, 0.0991, 0.0991, 0.118237, 0.118237, 0.300549, 0.093027, 0.105659, 0.105659, 0.119652, 0.119652, 0.317077, 0.148327, 0.148327, 0.150092, 0.09689, 0.09689, 0.150092, 0.13397, 0.13397, 0.11337, 0.118176, 0.118176, 0.118176, 0.118176, 0.118176, 0.118176]"
CC(C)(C)OC(=O)N1CCC(=C2C(=O)OC(C)(C)OC2=O)CC1,"[-0.430591, 0.453994, -0.430591, -0.430591, -0.358964, 0.689709, -0.682631, -0.234006, -0.006018, -0.232666, 0.2996, -0.361622, 0.648203, -0.589453, -0.365949, 0.565679, -0.471527, -0.471527, -0.365949, 0.648203, -0.589453, -0.232666, -0.006018, 0.125335, 0.125335, 0.125335, 0.125335, 0.125335, 0.125335, 0.125335, 0.125335, 0.125335, 0.086783, 0.086783, 0.141607, 0.141607, 0.15221, 0.15221, 0.15221, 0.15221, 0.15221, 0.15221, 0.141607, 0.141607, 0.086783, 0.086783]"
Cc1[nH]cnc1-c1ncc2c(Br)ccn2n1,"[-0.398935, 0.23944, -0.288249, 0.173411, -0.559775, -0.020315, 0.334178, -0.395063, 0.11217, -0.011056, -0.008461, -0.086772, -0.206888, -0.082658, 0.224595, -0.395714, 0.133315, 0.133315, 0.133315, 0.388615, 0.133414, 0.12446, 0.16391, 0.159751]"
O=C1NC(C[NH+]2CCCCC2)=C(C(=O)[O-])C(c2ccccc2)N1,"[-0.758707, 0.718292, -0.447185, 0.21256, -0.138472, 0.041637, -0.042803, -0.14978, -0.127187, -0.14978, -0.042803, -0.248591, 0.684856, -0.802995, -0.79476, 0.149227, 0.037375, -0.140958, -0.090991, -0.107957, -0.090991, -0.140958, -0.478939, 0.374848, 0.143358, 0.143358, 0.31323, 0.109018, 0.109018, 0.090617, 0.090617, 0.082127, 0.082127, 0.090617, 0.090617, 0.109018, 0.109018, 0.070381, 0.109718, 0.10646, 0.107392, 0.10646, 0.109718, 0.36219]"
CCSc1sc(CC)c(C(=O)[O-])c1C(=O)[O-],"[-0.316875, -0.073659, -0.134268, -0.058648, 0.006266, 0.039601, -0.097766, -0.318808, -0.166397, 0.723076, -0.814771, -0.802248, -0.117288, 0.710118, -0.786235, -0.816616, 0.11222, 0.11222, 0.11222, 0.093983, 0.093983, 0.094439, 0.094439, 0.103671, 0.103671, 0.103671]"
CCC(C(=O)[O-])N(C)c1cccc(Cl)c1C(N)=O,"[-0.322914, -0.119553, -0.026685, 0.690081, -0.786541, -0.839642, -0.101765, -0.221405, 0.193897, -0.223636, -0.049324, -0.225564, 0.151786, -0.141245, -0.238106, 0.652747, -0.674163, -0.723481, 0.103547, 0.103547, 0.103547, 0.078427, 0.078427, 0.069767, 0.107903, 0.107903, 0.107903, 0.119806, 0.117558, 0.130565, 0.388306, 0.388306]"
O=S(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,"[-0.673535, 0.799592, -0.665944, -0.052702, -0.0806, -0.069644, -0.096002, 1.088873, -0.664953, -0.664953, -0.142864, -0.138135, -0.111785, -0.111785, -0.138135, -0.069644, -0.0806, 0.512067, 0.140061, 0.144249, 0.138291, 0.087314, 0.087314, 0.076146, 0.076146, 0.076146, 0.076146, 0.087314, 0.087314, 0.144249, 0.140061]"
COC(=O)N[C@@]1(C(F)(F)F)C(=O)N=C(C)C1=C(O)OC,"[-0.122916, -0.291524, 0.736196, -0.663856, -0.47077, 0.008903, 0.734524, -0.240644, -0.240644, -0.240644, 0.558959, -0.549805, -0.623352, 0.458456, -0.424612, -0.353247, 0.546027, -0.471954, -0.235673, -0.15128, 0.111144, 0.111144, 0.111144, 0.372268, 0.155695, 0.155695, 0.155695, 0.479784, 0.128428, 0.128428, 0.128428]"
Cc1nc(SCc2nccn2C(C)C)[nH]c(=O)c1C,"[-0.400774, 0.322945, -0.487664, 0.363988, -0.061136, -0.225482, 0.297926, -0.546209, -0.054172, -0.118824, -0.040901, 0.211355, -0.390752, -0.390752, -0.38002, 0.546669, -0.695563, -0.136647, -0.328032, 0.138521, 0.138521, 0.138521, 0.140536, 0.140536, 0.127416, 0.144261, 0.074701, 0.121721, 0.121721, 0.121721, 0.121721, 0.121721, 0.121721, 0.387197, 0.117837, 0.117837, 0.117837]"
CC([NH3+])C(=O)c1nc2cc(Br)ccc2o1,"[-0.396323, 0.126327, -0.483663, 0.353721, -0.429231, 0.274204, -0.419754, 0.157391, -0.185414, 0.108277, -0.12304, -0.109019, -0.158592, 0.192869, -0.183758, 0.140406, 0.140406, 0.140406, 0.133689, 0.413892, 0.413892, 0.413892, 0.168273, 0.145887, 0.165261]"
[O-][N+](=O)c1ccc(-c2c(C)cc(OC)c(=O)c(O)c2)cc1,"[-0.431377, 0.603845, -0.430704, 0.042057, -0.095819, -0.127986, 0.105789, 0.007287, 0.151417, -0.383323, -0.235134, 0.171962, -0.205989, -0.136807, 0.257823, -0.599404, 0.227238, -0.522118, -0.200568, -0.127986, -0.095819, 0.140549, 0.140188, 0.129145, 0.129145, 0.129145, 0.141874, 0.115038, 0.115038, 0.115038, 0.447056, 0.142656, 0.140188, 0.140549]"
CC(C)n1ncc2c(=O)[nH]c(C=Cc3cc(C#N)cs3)nc12,"[-0.386186, 0.201678, -0.386186, 0.069438, -0.344402, 0.023553, -0.261783, 0.597489, -0.674406, -0.402795, 0.453603, -0.224586, -0.067184, 0.020346, -0.178466, 0.025022, 0.339308, -0.522912, -0.178569, 0.149887, -0.536867, 0.285481, 0.121096, 0.121096, 0.121096, 0.066389, 0.121096, 0.121096, 0.121096, 0.146753, 0.374219, 0.148259, 0.156662, 0.176242, 0.203434]"
FC(F)(F)C(Sc1nncn1C1CC1)c1ccccc1,"[-0.241672, 0.776247, -0.253951, -0.240331, -0.228784, -0.045238, 0.211708, -0.350919, -0.357863, 0.108538, -0.038999, 0.075922, -0.242728, -0.246875, 0.074612, -0.142489, -0.089336, -0.095382, -0.091279, -0.127206, 0.164021, 0.182222, 0.102021, 0.136064, 0.132733, 0.136213, 0.131405, 0.110568, 0.113717, 0.11053, 0.111522, 0.11501]"
O=C(NC)C[NH+]1CC2=C(C(C)(C)Oc3c2c(O)cc(C(C)C)c3)CC1,"[-0.659185, 0.557281, -0.357119, -0.155726, -0.195282, 0.013009, -0.063374, 0.02457, -0.063335, 0.363249, -0.432626, -0.428889, -0.314401, 0.262473, -0.205388, 0.322333, -0.500675, -0.365865, 0.136107, 0.086796, -0.357989, -0.357995, -0.328944, -0.175371, -0.038565, 0.371321, 0.102959, 0.106285, 0.099711, 0.173219, 0.168158, 0.32225, 0.125635, 0.121453, 0.130657, 0.130185, 0.126623, 0.127374, 0.129001, 0.132242, 0.456071, 0.137416, 0.055875, 0.102877, 0.105754, 0.106636, 0.105864, 0.103242, 0.106185, 0.127493, 0.116298, 0.10586, 0.113034, 0.125238]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CCNC(=O)C,"[1.282025, -0.978241, -0.955529, -0.984249, -0.107255, 1.302514, -0.985056, -0.998992, -0.962536, -0.54609, -0.129953, 0.040182, -0.396725, 0.592736, -0.714729, -0.426458, 0.337482, 0.043791, 0.032584, 0.040589, 0.060398, 0.267456, 0.001424, 0.072484, 0.112146]"
C[NH+]1CCc2c(c(C3(c4ccccc4)CC3)nn2CC#N)C1,"[-0.23948, 0.034213, -0.026126, -0.210463, 0.080438, -0.140998, 0.127332, 0.066849, 0.062441, -0.146891, -0.095566, -0.113923, -0.095566, -0.146891, -0.243956, -0.243956, -0.432449, 0.128519, -0.116203, 0.354342, -0.501346, -0.037268, 0.142604, 0.142604, 0.142604, 0.352141, 0.124075, 0.124075, 0.129878, 0.129878, 0.109414, 0.107086, 0.107302, 0.107086, 0.109414, 0.121932, 0.121932, 0.121932, 0.121932, 0.188154, 0.188154, 0.122376, 0.122376]"
[NH3+]CC1(c2cc3ccc(Br)cc3o2)CC1,"[-0.442702, 0.002088, 0.049367, 0.209091, -0.325212, 0.017567, -0.1088, -0.171073, 0.116577, -0.151493, -0.252092, 0.21266, -0.206922, -0.253817, -0.253817, 0.401489, 0.401489, 0.401489, 0.111474, 0.111474, 0.17057, 0.126814, 0.127986, 0.165309, 0.135121, 0.135121, 0.135121, 0.135121]"
O=C1N(C23CC4CC(C2)CC(C3)C4)C(=O)c2c1nccc2,"[-0.514519, 0.498394, -0.287459, 0.273161, -0.23513, 0.049673, -0.197132, 0.053291, -0.24405, -0.192792, 0.049948, -0.241971, -0.194538, 0.531052, -0.499834, -0.116711, 0.106341, -0.371283, 0.121425, -0.116732, -0.005454, 0.092048, 0.090434, 0.053437, 0.073428, 0.07315, 0.051412, 0.090612, 0.091854, 0.074483, 0.073834, 0.050492, 0.091357, 0.089666, 0.072859, 0.072448, 0.109453, 0.142468, 0.140885]"
Cl/C=C/[C@H]1[C@H]([C@@H](NC(=O)C)CC(C)C)[NH2+][C@@H](C([O-])=O)C1,"[-0.133443, -0.050594, -0.144242, -0.008811, 0.052902, 0.115204, -0.448835, 0.673103, -0.734666, -0.492973, -0.24334, 0.136136, -0.366608, -0.367138, -0.231722, 0.029711, 0.670676, -0.806858, -0.756251, -0.187558, 0.151459, 0.13658, 0.092818, 0.078501, 0.055726, 0.350636, 0.16962, 0.162186, 0.157382, 0.105452, 0.116014, 0.04457, 0.106869, 0.103187, 0.103808, 0.108176, 0.109264, 0.099348, 0.354145, 0.355698, 0.120352, 0.106397, 0.107118]"
[NH3+]CCCCC1=C(c2ccccn2)N=C2C=CC=CC12,"[-0.440036, 0.054709, -0.16021, -0.110485, -0.167894, 0.038673, 0.066703, 0.208233, -0.173268, -0.034502, -0.152768, 0.084886, -0.368309, -0.504955, 0.275029, -0.202285, -0.043448, -0.138242, -0.077924, -0.097628, 0.393055, 0.393055, 0.393055, 0.082694, 0.082694, 0.085762, 0.085762, 0.074663, 0.074663, 0.089182, 0.089182, 0.118164, 0.121872, 0.12407, 0.091816, 0.129958, 0.116748, 0.115115, 0.112047, 0.170166]"
Cc1cc(C)n2c(SCS(=O)(=O)N3CCCCC3)nnc2n1,"[-0.420891, 0.414531, -0.329745, 0.342775, -0.428715, -0.124021, 0.209273, 0.026922, -0.35989, 1.193809, -0.636149, -0.636149, -0.300871, -0.010153, -0.146081, -0.123022, -0.146081, -0.010153, -0.298416, -0.435808, 0.438284, -0.507034, 0.146012, 0.146012, 0.146012, 0.177976, 0.158265, 0.158265, 0.158265, 0.198366, 0.198366, 0.078287, 0.078287, 0.084933, 0.084933, 0.073582, 0.073582, 0.084933, 0.084933, 0.078287, 0.078287]"
CC(C)([NH2+]Cn1ncc2ccccc2c1=O)c1ccccc1,"[-0.435184, 0.319766, -0.435184, -0.29851, 0.058897, 0.008144, -0.260629, 0.017021, 0.059061, -0.12163, -0.062562, -0.073317, -0.082762, -0.069731, 0.456894, -0.600087, -0.005789, -0.130672, -0.094966, -0.09674, -0.094966, -0.130672, 0.144389, 0.144389, 0.144389, 0.144389, 0.144389, 0.144389, 0.354314, 0.354314, 0.144806, 0.144806, 0.130962, 0.134027, 0.125067, 0.125253, 0.117903, 0.121687, 0.110758, 0.11094, 0.110758, 0.121687]"
COc1cc(C)c(Cl)c(C)c1C(C)(C[NH3+])CO,"[-0.134966, -0.183555, 0.211097, -0.307513, 0.12898, -0.364327, -0.007432, -0.128889, 0.085945, -0.367066, -0.124193, 0.130318, -0.397026, -0.025476, -0.436081, 0.059244, -0.590925, 0.107275, 0.107275, 0.107275, 0.134921, 0.121375, 0.121375, 0.121375, 0.11795, 0.11795, 0.11795, 0.121854, 0.121854, 0.121854, 0.096008, 0.096008, 0.393029, 0.393029, 0.393029, 0.056064, 0.056064, 0.428351]"
FC(F)(F)C(F)(F)c1oc(=O)c2c(n1)cccc2,"[-0.206714, 0.63854, -0.206714, -0.206714, 0.281544, -0.159309, -0.159309, 0.324924, -0.260603, 0.619111, -0.545431, -0.157004, 0.251718, -0.42334, -0.152546, -0.032048, -0.083315, -0.053119, 0.145037, 0.126002, 0.130449, 0.128844]"
CN(CC(=O)C(C)(C)C)c1nnnn1-c1ccccc1,"[-0.223281, -0.115672, -0.165362, 0.447858, -0.491504, 0.160026, -0.381335, -0.381335, -0.381335, 0.356311, -0.413322, -0.11886, -0.171431, 0.02609, 0.142935, -0.161046, -0.074451, -0.09157, -0.074451, -0.161046, 0.11617, 0.11617, 0.11617, 0.130029, 0.130029, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.129155, 0.119693, 0.112201, 0.119693, 0.129155]"
COc1cc(C(C)(C)C[NH+]2CC[NH2+]CC2)cc(OC)c1OC,"[-0.123321, -0.261526, 0.175702, -0.288789, 0.092549, 0.179492, -0.40022, -0.398253, -0.126361, -0.001829, -0.086463, -0.040669, -0.196422, -0.036392, -0.087464, -0.291361, 0.186785, -0.223247, -0.123139, 0.015421, -0.224221, -0.136278, 0.092411, 0.107967, 0.097756, 0.134222, 0.123461, 0.123627, 0.123353, 0.122251, 0.129865, 0.125526, 0.132729, 0.125876, 0.306345, 0.156574, 0.151233, 0.137177, 0.137109, 0.371243, 0.386874, 0.132658, 0.139928, 0.147821, 0.146579, 0.137361, 0.099661, 0.101804, 0.099419, 0.094994, 0.112712, 0.097471]"
CCOC(=O)c1c(C2CCC2)nn(-c2cccnc2)c1N,"[-0.364285, 0.121556, -0.267999, 0.620126, -0.656647, -0.390166, 0.22624, -0.024213, -0.15294, -0.131437, -0.152655, -0.421293, -0.026516, 0.119035, -0.104862, -0.121844, 0.094142, -0.400142, 0.026455, 0.386746, -0.619935, 0.118689, 0.118711, 0.115465, 0.065008, 0.064444, 0.077543, 0.076018, 0.080182, 0.073295, 0.07222, 0.078248, 0.068708, 0.139516, 0.135685, 0.094935, 0.120938, 0.372299, 0.36873]"
[S+](O)(C(c1ccccc1)c1ccccc1)CC[NH+](C)C,"[0.695058, -0.507769, -0.16719, 0.063629, -0.142488, -0.087729, -0.094641, -0.08114, -0.161005, 0.06104, -0.133154, -0.090278, -0.090601, -0.082086, -0.136848, -0.290745, -0.033105, 0.080873, -0.249518, -0.248801, 0.504303, 0.168934, 0.130019, 0.112627, 0.111922, 0.113707, 0.125676, 0.129504, 0.113678, 0.112126, 0.110726, 0.126029, 0.154205, 0.175509, 0.125165, 0.147665, 0.337206, 0.146556, 0.139307, 0.163663, 0.147845, 0.146341, 0.153786]"
NC(=O)c1cc(OC2CC2)cnc1S(N)(=O)=O,"[-0.675614, 0.626045, -0.702359, -0.039511, -0.175241, 0.256303, -0.239449, 0.15078, -0.270346, -0.259843, -0.010972, -0.316898, -0.007087, 1.259525, -0.806583, -0.658615, -0.672299, 0.400347, 0.400468, 0.182741, 0.089802, 0.130139, 0.133959, 0.124823, 0.133829, 0.124269, 0.409229, 0.412557]"
Cc1nn(C)c(-c2nc3c4cnn(C)c4ncn3n2)c1Cl,"[-0.37823, 0.195494, -0.428113, 0.228832, -0.248712, -0.027467, 0.321447, -0.492481, 0.309613, -0.171568, 0.011998, -0.358342, 0.172, -0.249851, 0.233841, -0.425533, 0.200496, 0.097353, -0.398723, -0.044183, -0.063773, 0.135245, 0.135245, 0.135245, 0.128143, 0.128143, 0.128143, 0.156093, 0.135401, 0.135401, 0.135401, 0.163441]"
S=C(N1CCCC1)NC12CC3CC(C1)CC(C2)C3,"[-0.781505, 0.420047, -0.122827, -0.012011, -0.132406, -0.132406, -0.012011, -0.409969, 0.291131, -0.235797, 0.048775, -0.193741, 0.048775, -0.235797, -0.193741, 0.048775, -0.235797, -0.193741, 0.074384, 0.074384, 0.083773, 0.083773, 0.083773, 0.083773, 0.074384, 0.074384, 0.312724, 0.083799, 0.083799, 0.050147, 0.072609, 0.072609, 0.050147, 0.083799, 0.083799, 0.072609, 0.072609, 0.050147, 0.083799, 0.083799, 0.072609, 0.072609]"
FCC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1,"[-0.206899, 0.086493, -0.078579, 0.020843, -0.118697, -0.244937, 0.332471, -0.584752, -0.231443, -0.12437, -0.085356, 0.365285, -0.556498, 0.032741, -0.121822, -0.220569, 0.332918, -0.580292, -0.247095, -0.113568, 0.059473, 0.071396, 0.087844, 0.11794, 0.139941, 0.475449, 0.129601, 0.115455, 0.151067, 0.122833, 0.132055, 0.477644, 0.142532, 0.120896]"
COc1ccc2c(c1)CCCC2OC(=O)c1csnn1,"[-0.127122, -0.254607, 0.260204, -0.234839, -0.107611, -0.054938, 0.105488, -0.302002, -0.168199, -0.104333, -0.187285, 0.187233, -0.293367, 0.596376, -0.590388, 0.012381, -0.167991, 0.270921, -0.21293, -0.106507, 0.105272, 0.105272, 0.105272, 0.128481, 0.105298, 0.129869, 0.090915, 0.090915, 0.073703, 0.073703, 0.088416, 0.088416, 0.064474, 0.229512]"
Cn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc12,"[-0.203097, -0.15636, 0.67277, -0.660267, -0.474298, 0.576319, -0.59933, -0.208339, -0.041467, 0.768956, -0.24836, -0.249266, -0.247167, -0.186281, 0.238455, 0.117666, -0.177707, -0.198137, 0.071625, -0.157396, -0.407487, 0.351617, 0.123185, 0.123352, 0.131616, 0.406711, 0.16133, 0.173144, 0.157134, 0.141079]"
COc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O,"[-0.132784, -0.227794, 0.296335, -0.240118, -0.040355, -0.230466, 0.172141, -0.272871, -0.360194, 0.234102, 0.210658, -0.384389, -0.384389, -0.384389, -0.494248, 1.269575, -0.675895, -0.675895, 0.110323, 0.110323, 0.110323, 0.144032, 0.138503, 0.148774, 0.130563, 0.116993, 0.116993, 0.116993, 0.116993, 0.116993, 0.116993, 0.116993, 0.116993, 0.116993, 0.375197]"
O=C(Cc1cc[nH]n1)NC12CC3CC(C1)CC(C(F)(F)F)(C3)C2,"[-0.740543, 0.628412, -0.326887, 0.213836, -0.30749, -0.005558, -0.074082, -0.447759, -0.455959, 0.290059, -0.247843, 0.055426, -0.195403, 0.055426, -0.247843, -0.206568, -0.016449, 0.723707, -0.255213, -0.255213, -0.255213, -0.206568, -0.251051, 0.139616, 0.139616, 0.146502, 0.14139, 0.359877, 0.354571, 0.094039, 0.094039, 0.062804, 0.081449, 0.081449, 0.062804, 0.094039, 0.094039, 0.091301, 0.091301, 0.091301, 0.091301, 0.10867, 0.10867]"
Cc1nn(-c2ccc(Br)cc2)c(N)c1C,"[-0.375577, 0.217405, -0.522489, 0.037297, 0.170159, -0.156447, -0.124164, 0.094128, -0.153634, -0.124164, -0.156447, 0.277603, -0.69848, -0.147996, -0.313356, 0.129683, 0.129683, 0.129683, 0.121012, 0.134661, 0.134661, 0.121012, 0.368389, 0.368389, 0.112996, 0.112996, 0.112996]"
CC1(C)CC(c2ccccc2)C(=O)C(C)(C)C1(O)O,"[-0.379302, 0.11852, -0.379302, -0.185512, -0.143421, 0.086669, -0.155526, -0.096422, -0.113094, -0.096422, -0.155526, 0.466461, -0.526101, 0.009745, -0.364387, -0.364387, 0.465697, -0.640186, -0.640186, 0.113052, 0.113052, 0.113052, 0.113052, 0.113052, 0.113052, 0.091672, 0.091672, 0.116455, 0.111003, 0.106333, 0.105834, 0.106333, 0.111003, 0.117318, 0.117318, 0.117318, 0.117318, 0.117318, 0.117318, 0.43508, 0.43508]"
Nc1nnc2sc(SCC(=O)[O-])nn2c1=O,"[-0.611945, 0.307862, -0.363811, -0.320751, 0.208167, 0.077187, 0.117794, 0.050745, -0.301974, 0.760036, -0.815403, -0.813544, -0.262973, 0.035082, 0.414313, -0.569174, 0.395697, 0.395697, 0.148498, 0.148498]"
Brc1cc2c(cc1)O[C@H](C1=NCCN1)C2,"[-0.16177, 0.087712, -0.176963, 0.026199, 0.211113, -0.194117, -0.132798, -0.291744, 0.135891, 0.356099, -0.615667, 0.02165, 0.009561, -0.435146, -0.208321, 0.143804, 0.146012, 0.130927, 0.099998, 0.074631, 0.074631, 0.071263, 0.071263, 0.326623, 0.114575, 0.114575]"
c1ccc2c(c1)CCC21CC1c1nc(-c2cnccn2)no1,"[-0.106815, -0.111842, -0.14231, -0.00422, 0.073457, -0.159625, -0.157095, -0.17317, 0.133371, -0.264251, -0.177686, 0.437969, -0.524078, 0.288664, 0.145489, 0.052359, -0.321207, 0.075685, 0.073815, -0.333497, -0.318486, -0.065971, 0.103268, 0.106809, 0.112318, 0.115053, 0.090096, 0.090096, 0.087952, 0.087952, 0.139967, 0.139967, 0.143574, 0.120507, 0.119636, 0.122247]"
O=c1oc2c(cc1)C(=N)c1c(occ1)C2(OC)OC,"[-0.628372, 0.635788, -0.220574, 0.193183, -0.132157, 0.044975, -0.290706, 0.346502, -0.67316, -0.097598, 0.067955, -0.117632, 0.034145, -0.211682, 0.307612, -0.301281, -0.123646, -0.322884, -0.116433, 0.123112, 0.181074, 0.348187, 0.154641, 0.170429, 0.118114, 0.098223, 0.100311, 0.101246, 0.09328, 0.117347]"
COc1cc(OC)c(-c2cc(C)c(C[NH3+])c(=O)[nH]2)c(OC)c1,"[-0.131391, -0.22663, 0.332774, -0.412801, 0.287036, -0.203448, -0.129343, -0.27119, 0.283949, -0.310925, 0.209266, -0.380244, -0.202213, 0.043261, -0.431107, 0.518711, -0.717157, -0.351986, 0.287036, -0.203448, -0.129343, -0.412801, 0.110808, 0.110808, 0.110808, 0.145932, 0.109699, 0.109699, 0.109699, 0.139185, 0.133896, 0.133896, 0.133896, 0.105343, 0.105343, 0.386504, 0.386504, 0.386504, 0.358446, 0.109699, 0.109699, 0.109699, 0.145932]"
S([O-])(=O)(=O)ON1C(=O)N2[C@H](C(=O)N)CC[C@@H]1C2,"[1.414957, -0.736332, -0.742218, -0.700995, -0.33356, -0.136948, 0.604997, -0.536144, -0.281752, 0.003589, 0.614043, -0.71182, -0.676064, -0.169136, -0.169652, 0.070581, -0.094358, 0.120972, 0.363814, 0.394425, 0.080322, 0.10272, 0.084379, 0.103796, 0.099092, 0.125006, 0.106285]"
CCOC(=O)Cc1csc2nc(C(C)CC)cn12,"[-0.365481, 0.122581, -0.301878, 0.673753, -0.601416, -0.342788, 0.197153, -0.30206, 0.06695, 0.211264, -0.569665, 0.162757, 0.029542, -0.353031, -0.09821, -0.326104, -0.209303, -0.006884, 0.119104, 0.119104, 0.119104, 0.072342, 0.072342, 0.171477, 0.171477, 0.192411, 0.067494, 0.10515, 0.10515, 0.10515, 0.065984, 0.065984, 0.099829, 0.099829, 0.099829, 0.161065]"
OC1CCCCC1n1c(C2CCCO2)nc2ccccc12,"[-0.64356, 0.214398, -0.206119, -0.121341, -0.116009, -0.178323, 0.051464, -0.126236, 0.264263, 0.131482, -0.180964, -0.147812, 0.082722, -0.361201, -0.573109, 0.148236, -0.167908, -0.117936, -0.104776, -0.179546, 0.095245, 0.426657, 0.053648, 0.090948, 0.090948, 0.07534, 0.07534, 0.071689, 0.071689, 0.085464, 0.085464, 0.089577, 0.079159, 0.097339, 0.097339, 0.088746, 0.088746, 0.053955, 0.053955, 0.124127, 0.107888, 0.109789, 0.119226]"
COc1ccc(OC)c(N2C(=O)C(C)CS2(=O)=O)c1,"[-0.130931, -0.249674, 0.248558, -0.198406, -0.193695, 0.166116, -0.210776, -0.128128, 0.107902, -0.350565, 0.545906, -0.601306, -0.018688, -0.346408, -0.354135, 1.229319, -0.607074, -0.607074, -0.264731, 0.105865, 0.105865, 0.105865, 0.139118, 0.13775, 0.105148, 0.105148, 0.105148, 0.127189, 0.123399, 0.123399, 0.123399, 0.201276, 0.201276, 0.153939]"
CC1(C)CC(=O)C2(OC(c3ccc(Cl)cc3)=NS2)C(=O)C1,"[-0.391981, 0.259984, -0.391981, -0.335394, 0.478436, -0.501687, 0.025056, -0.24021, 0.404795, -0.027313, -0.072758, -0.157767, 0.172307, -0.134189, -0.157767, -0.072758, -0.461942, 0.083552, 0.478436, -0.501687, -0.335394, 0.11885, 0.11885, 0.11885, 0.11885, 0.11885, 0.11885, 0.152768, 0.152768, 0.132315, 0.14573, 0.14573, 0.132315, 0.152768, 0.152768]"
COc1cccc(Cn2ncnc2C2(C)CCCO2)c1,"[-0.128933, -0.250467, 0.276073, -0.24983, -0.045763, -0.195502, 0.102394, -0.100195, 0.121305, -0.408845, 0.172409, -0.521071, 0.208846, 0.284535, -0.426145, -0.215467, -0.148044, 0.081093, -0.370025, -0.277288, 0.106054, 0.106054, 0.106054, 0.126971, 0.110509, 0.104634, 0.123983, 0.123983, 0.145152, 0.135215, 0.135215, 0.135215, 0.098323, 0.098323, 0.089182, 0.089182, 0.057279, 0.057279, 0.142312]"
S(=O)(=O)(CC/C=C(\NC(=O)C1C(C)(C)C1)C([O-])=O)C,"[1.265041, -0.713232, -0.716905, -0.33143, -0.079299, -0.133628, 0.043799, -0.38355, 0.588868, -0.666455, -0.235903, 0.254239, -0.383633, -0.386431, -0.291585, 0.670661, -0.798226, -0.818751, -0.560582, 0.17039, 0.179173, 0.083429, 0.092961, 0.124149, 0.32024, 0.127063, 0.113767, 0.116335, 0.112445, 0.109147, 0.109116, 0.121011, 0.139011, 0.127254, 0.210239, 0.207036, 0.214238]"
O=C(N1CCN(c2ncccn2)CC1)c1oc(C)nc1-c1ccccc1,"[-0.639545, 0.462924, -0.128777, -0.047073, -0.037999, -0.165468, 0.495577, -0.511332, 0.172428, -0.258233, 0.172428, -0.511332, -0.037999, -0.047073, -0.001643, -0.197712, 0.506241, -0.454446, -0.542506, 0.141419, 0.042222, -0.124636, -0.096126, -0.094734, -0.096126, -0.124636, 0.098625, 0.098625, 0.087348, 0.087348, 0.098661, 0.13758, 0.098661, 0.087348, 0.087348, 0.098625, 0.098625, 0.165389, 0.165389, 0.165389, 0.108828, 0.111344, 0.108847, 0.111344, 0.108828]"
COCC(=O)N1CCN(C(=O)NC(C)C)CC2(CC(=O)N(C)C2)C1,"[-0.13244, -0.282662, -0.08862, 0.492726, -0.650843, -0.137942, -0.055222, -0.058645, -0.227664, 0.627018, -0.714478, -0.468743, 0.274467, -0.393675, -0.393675, -0.082467, 0.113875, -0.339389, 0.546243, -0.712147, -0.082009, -0.213411, -0.105819, -0.09691, 0.09686, 0.09686, 0.09686, 0.116931, 0.116931, 0.097567, 0.097567, 0.100235, 0.100235, 0.324633, 0.050491, 0.114782, 0.114782, 0.114782, 0.114782, 0.114782, 0.114782, 0.09286, 0.09286, 0.135877, 0.135877, 0.115357, 0.115357, 0.115357, 0.092835, 0.092835, 0.104678, 0.104678]"
S(=O)(=O)(Oc1nc(S(=O)(=O)CC(C)C)sc1)C,"[1.357284, -0.603472, -0.611515, -0.379338, 0.431805, -0.388635, -0.049173, 1.141872, -0.653112, -0.643218, -0.359203, 0.162904, -0.361913, -0.37213, 0.236846, -0.346048, -0.589789, 0.175578, 0.170277, 0.053198, 0.112411, 0.118034, 0.110614, 0.112076, 0.104208, 0.114713, 0.216808, 0.241658, 0.242353, 0.254906]"
COC(=O)C1=C(C(=O)[O-])NC(=O)NC1c1c(O)ccc2ccccc12,"[-0.127933, -0.244431, 0.628912, -0.557191, -0.236854, 0.084374, 0.656753, -0.739725, -0.774427, -0.420528, 0.720537, -0.751113, -0.462793, 0.168123, -0.161511, 0.294468, -0.569902, -0.202031, -0.118459, 0.049488, -0.137118, -0.112841, -0.086648, -0.151899, 0.042997, 0.118315, 0.118315, 0.118315, 0.361994, 0.344532, 0.083616, 0.370861, 0.129265, 0.119247, 0.110546, 0.110325, 0.106703, 0.117718]"
s1c(C(O)C)[n+](Cc2c(N)nc(C)cc2)c(C)c1CCO,"[0.185982, 0.069493, 0.255934, -0.608929, -0.416705, 0.011278, -0.066876, -0.106723, 0.414814, -0.700163, -0.569996, 0.350568, -0.410003, -0.253123, -0.061366, 0.181384, -0.401409, -0.03887, -0.2077, 0.134602, -0.631285, 0.093378, 0.454464, 0.131247, 0.12503, 0.144959, 0.137696, 0.135721, 0.363668, 0.368588, 0.134019, 0.134045, 0.122834, 0.128468, 0.120759, 0.14059, 0.158613, 0.163356, 0.120202, 0.130942, 0.056002, 0.066533, 0.437978]"
[O-]C(=O)c1cc(-c2oc(/C(C(N)=C(C#N)C#N)=C/C#N)cc2)ccc1,"[-0.824319, 0.694976, -0.823156, -0.056093, -0.117647, 0.006968, 0.219515, -0.174889, 0.151621, -0.006692, 0.332732, -0.526281, -0.234805, 0.333431, -0.543019, 0.350453, -0.525204, -0.199221, 0.3633, -0.530504, -0.172943, -0.225547, -0.104652, -0.095057, -0.085423, 0.114346, 0.407774, 0.391561, 0.188566, 0.172707, 0.174928, 0.11694, 0.117677, 0.107958]"
Cc1nn(C)c(C)c1C=c1sc2nc(=O)c(C)nn2c1=O,"[-0.390753, 0.23054, -0.480388, 0.187763, -0.252227, 0.170844, -0.396801, -0.163989, 0.006144, -0.143813, 0.074372, 0.31048, -0.513808, 0.532393, -0.58453, 0.201352, -0.402393, -0.213785, -0.0194, 0.503195, -0.504697, 0.133457, 0.133457, 0.133457, 0.133498, 0.133498, 0.133498, 0.144978, 0.144978, 0.144978, 0.156755, 0.152315, 0.152315, 0.152315]"
[O-][n+]1c2c(n(O)c(=N)c1C(=O)N)ccc(OC)c2,"[-0.521823, 0.358348, 0.042119, 0.077099, 0.025775, -0.43271, 0.346188, -0.726285, -0.121584, 0.628025, -0.694076, -0.665601, -0.139696, -0.187767, 0.264782, -0.232139, -0.135496, -0.246786, 0.448703, 0.349461, 0.417158, 0.377764, 0.139803, 0.148383, 0.105812, 0.105982, 0.116216, 0.152344]"
COc1cc(N)cc(Br)c1Br,"[-0.125002, -0.22475, 0.259456, -0.383597, 0.365905, -0.663295, -0.328767, 0.109587, -0.126471, -0.118085, -0.125593, 0.108844, 0.108844, 0.108844, 0.151813, 0.367333, 0.367333, 0.147603]"
N#CCC1CCCN1c1ncnc2sc3c(c12)CCCC3,"[-0.564321, 0.405552, -0.258992, 0.138104, -0.179258, -0.136183, -0.028867, -0.167615, 0.355308, -0.492619, 0.280179, -0.508599, 0.202872, -0.013718, 0.001975, 0.018084, -0.162766, -0.153558, -0.123841, -0.113681, -0.150375, 0.162634, 0.162634, 0.051616, 0.092155, 0.092155, 0.088424, 0.088424, 0.080561, 0.080561, 0.090297, 0.084779, 0.084779, 0.076224, 0.076224, 0.075832, 0.075832, 0.094593, 0.094593]"
COCC(NC(=O)c1ccc(Br)c(O)c1)C(C)C,"[-0.132641, -0.29569, 0.014595, 0.102267, -0.420652, 0.566007, -0.689951, -0.01136, -0.150584, -0.113063, -0.014355, -0.121603, 0.30423, -0.538956, -0.257904, 0.070886, -0.366177, -0.366177, 0.092205, 0.092205, 0.092205, 0.067265, 0.067265, 0.062773, 0.340751, 0.127552, 0.133136, 0.470414, 0.16459, 0.055691, 0.10918, 0.10918, 0.10918, 0.10918, 0.10918, 0.10918]"
O=C(OCC)C1=C(C)N=C(C)/C(=C(\OCC)O)[C@H]1c1c(C)onc1C,"[-0.634772, 0.604231, -0.266552, 0.120709, -0.362826, -0.263931, 0.31198, -0.405061, -0.589189, 0.371093, -0.419155, -0.300668, 0.500732, -0.240874, 0.092376, -0.355175, -0.482567, 0.065235, -0.180752, 0.273981, -0.39909, -0.101245, -0.406616, 0.262413, -0.386365, 0.065793, 0.065793, 0.116946, 0.116946, 0.116946, 0.126537, 0.126537, 0.126537, 0.129739, 0.129739, 0.129739, 0.091751, 0.091751, 0.120067, 0.120067, 0.120067, 0.467801, 0.07066, 0.146582, 0.146582, 0.146582, 0.139642, 0.139642, 0.139642]"
[NH3+]Cc1cnccc1Cc1cccc(Br)c1,"[-0.428972, 0.00796, -0.043687, 0.069516, -0.429347, 0.11918, -0.187467, 0.12181, -0.231229, 0.135746, -0.160982, -0.064826, -0.160972, 0.125587, -0.147621, -0.213891, 0.393515, 0.402478, 0.383362, 0.123756, 0.113511, 0.106776, 0.095987, 0.135944, 0.118613, 0.125826, 0.122235, 0.115667, 0.130292, 0.121232]"
COCc1cc(Cl)nc(C2CCCC(C)C2)n1,"[-0.13583, -0.272234, -0.01355, 0.323062, -0.295586, 0.36444, -0.10946, -0.481845, 0.440413, -0.067753, -0.144343, -0.119524, -0.159878, 0.086292, -0.367899, -0.179465, -0.517616, 0.096912, 0.096912, 0.096912, 0.090091, 0.090091, 0.161765, 0.072603, 0.075409, 0.075409, 0.068988, 0.068988, 0.071673, 0.071673, 0.047031, 0.102415, 0.102415, 0.102415, 0.079538, 0.079538]"
O=c1c(O)c([C@@H]2c3c(cccc3)OC(c3ccccc3)=C2)oc(CO)c1,"[-0.631755, 0.406722, 0.061696, -0.490929, 0.142449, -0.017293, -0.033433, 0.220458, -0.208352, -0.081741, -0.120577, -0.126326, -0.230228, 0.207597, 0.015932, -0.128678, -0.095418, -0.100775, -0.095418, -0.128678, -0.288469, -0.164456, 0.288201, 0.038872, -0.594783, -0.364604, 0.447931, 0.100111, 0.13961, 0.112516, 0.10887, 0.117108, 0.1116, 0.110119, 0.108192, 0.110119, 0.1116, 0.14532, 0.093684, 0.093684, 0.447004, 0.162519]"
COC(C)(CNS(=O)(=O)c1cnn(C)c1)c1ccccc1F,"[-0.122484, -0.309973, 0.290563, -0.434171, -0.049903, -0.542652, 1.237609, -0.647691, -0.647691, -0.258398, 0.024767, -0.383872, 0.258369, -0.266926, -0.045638, -0.122878, -0.100701, -0.126557, -0.067968, -0.237134, 0.263324, -0.159498, 0.093539, 0.093539, 0.093539, 0.129678, 0.129678, 0.129678, 0.093728, 0.093728, 0.347285, 0.153344, 0.140042, 0.140042, 0.140042, 0.182498, 0.116946, 0.111707, 0.113993, 0.146496]"
N#Cc1cccc2c1ncc1c(=O)nc3ccccn3c21,"[-0.505655, 0.323821, -0.026123, -0.059844, -0.076861, -0.079513, -0.034276, 0.2019, -0.387928, 0.15155, -0.161839, 0.586707, -0.681634, -0.623903, 0.400058, -0.208864, 0.008041, -0.153889, 0.023066, -0.025816, 0.181681, 0.151874, 0.139855, 0.133034, 0.114723, 0.155464, 0.138981, 0.155776, 0.159616]"
CCOC(=O)c1cnn2ccn(C3CC[NH+](C)CC3)c12,"[-0.363299, 0.123954, -0.290675, 0.611981, -0.614504, -0.302451, 0.033219, -0.427336, 0.162879, -0.136133, -0.113788, -0.043546, 0.13064, -0.219005, -0.038298, 0.051677, -0.254005, -0.038298, -0.219005, 0.189452, 0.117193, 0.117193, 0.117193, 0.064076, 0.064076, 0.14157, 0.18003, 0.166363, 0.07956, 0.116138, 0.116138, 0.118636, 0.118636, 0.341243, 0.142983, 0.142983, 0.142983, 0.118636, 0.118636, 0.116138, 0.116138]"
[O-][N+](=O)c1ccc(CO[C@@H]2C=C[C@@](O)(C([O-])=O)C[C@H]2O)cc1,"[-0.441641, 0.6051, -0.438204, 0.035843, -0.101785, -0.130607, 0.116013, 0.010015, -0.310772, 0.118983, -0.140168, -0.188616, 0.235832, -0.635506, 0.643346, -0.781091, -0.790757, -0.280782, 0.220739, -0.623502, -0.135939, -0.106306, 0.139982, 0.123829, 0.081788, 0.077588, 0.070163, 0.118048, 0.122979, 0.401938, 0.105632, 0.107936, 0.059836, 0.432566, 0.139357, 0.138164]"
Fc1ccc(Cc2nnc3n2ccnc3NC)cc1,"[-0.174041, 0.293979, -0.230527, -0.117871, 0.087303, -0.25078, 0.283207, -0.376551, -0.33433, 0.164703, -0.00041, -0.112727, 0.052965, -0.518547, 0.329498, -0.304371, -0.166428, -0.117871, -0.230527, 0.148932, 0.119581, 0.134297, 0.134297, 0.13516, 0.116641, 0.358537, 0.102456, 0.102456, 0.102456, 0.119581, 0.148932]"
Fc1cc(Cn2c3c(nc2)C(=O)C=CC3=O)ccc1,"[-0.169987, 0.309364, -0.288861, 0.10362, -0.087559, 0.05681, -0.054414, 0.028791, -0.457256, 0.142103, 0.454987, -0.507489, -0.15068, -0.150341, 0.445972, -0.473312, -0.174336, -0.052911, -0.241072, 0.158708, 0.121641, 0.121641, 0.163476, 0.159304, 0.157183, 0.1161, 0.118568, 0.14995]"
O=c1[nH]cccc1NS(=O)(=O)c1ccccc1F,"[-0.700029, 0.475603, -0.302891, 0.076077, -0.203093, -0.105742, 0.078964, -0.547615, 1.237017, -0.651395, -0.651395, -0.246181, -0.044847, -0.114112, -0.012984, -0.225715, 0.319081, -0.144693, 0.391871, 0.13532, 0.134458, 0.1565, 0.37955, 0.139635, 0.130371, 0.12525, 0.170994]"
COc1cc(OC)c2c(c1)C(C1CCCCC1)CNC2=O,"[-0.131097, -0.225769, 0.314063, -0.366712, 0.29846, -0.290322, -0.119508, -0.244078, 0.115563, -0.29347, -0.073282, 0.007425, -0.161848, -0.122391, -0.124351, -0.122391, -0.161848, -0.002932, -0.409452, 0.571616, -0.711876, 0.109897, 0.109897, 0.109897, 0.157639, 0.09904, 0.09904, 0.09904, 0.134132, 0.079769, 0.054141, 0.073338, 0.073338, 0.066658, 0.066658, 0.064798, 0.064798, 0.066658, 0.066658, 0.073338, 0.073338, 0.080027, 0.080027, 0.352068]"
CCCn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O,"[-0.319316, -0.097811, -0.050819, 0.072709, -0.297016, 0.114385, 0.141517, -0.214532, -0.193937, 0.035285, -0.148235, -0.086847, 0.024967, 0.289197, -0.088776, -0.012881, -0.145095, -0.122326, -0.145095, -0.012881, -0.514849, 0.091111, 0.413852, -0.668105, 0.104308, 0.104308, 0.104308, 0.077638, 0.077638, 0.094556, 0.094556, 0.155876, 0.154536, 0.134125, 0.083829, 0.083829, 0.088054, 0.088054, 0.073059, 0.073059, 0.088054, 0.088054, 0.083829, 0.083829]"
Nc1cccc2c1CN(c1ccccc1)S(=O)(=O)C21CC1,"[-0.703857, 0.264337, -0.221264, -0.077547, -0.18488, 0.029918, -0.109194, -0.03687, -0.339103, 0.179827, -0.168661, -0.080963, -0.102372, -0.080963, -0.168661, 1.150141, -0.647938, -0.647938, -0.057962, -0.211268, -0.211268, 0.349311, 0.349311, 0.127641, 0.11069, 0.111936, 0.11201, 0.11201, 0.117963, 0.112928, 0.108839, 0.112928, 0.117963, 0.145739, 0.145739, 0.145739, 0.145739]"
COc1ncccc1N(C)C(=O)c1nn(CC(C)C)cc1C(F)F,"[-0.130013, -0.200032, 0.346671, -0.468542, 0.111026, -0.173882, -0.093871, 0.026855, -0.103459, -0.221366, 0.497066, -0.630654, 0.03154, -0.369119, 0.20035, -0.10297, 0.112258, -0.369521, -0.365288, -0.072289, -0.184775, 0.446567, -0.237734, -0.234357, 0.100529, 0.116871, 0.101896, 0.096049, 0.130665, 0.145839, 0.1048, 0.119875, 0.129193, 0.111972, 0.100652, 0.052229, 0.109114, 0.113009, 0.098955, 0.106817, 0.111449, 0.108712, 0.171718, 0.055197]"
Cn1nc2n(c1=O)CC[NH+](CC(O)COCc1ccco1)C2,"[-0.233595, 0.019935, -0.437753, 0.29905, -0.17233, 0.549021, -0.662643, -0.026281, -0.07949, 0.014461, -0.118441, 0.191436, -0.589332, -0.011455, -0.325342, -0.014147, 0.165059, -0.228499, -0.187811, 0.025583, -0.171614, -0.132086, 0.122494, 0.128666, 0.134844, 0.129057, 0.112488, 0.142331, 0.1582, 0.3117, 0.140936, 0.155161, 0.053334, 0.340669, 0.085648, 0.092698, 0.103463, 0.09822, 0.167462, 0.153066, 0.136869, 0.180644, 0.178326]"
Cc1cc(C)cc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,"[-0.373814, 0.187923, -0.237732, 0.187923, -0.373814, -0.254372, 0.200678, -0.136606, 0.184247, -0.390985, -0.192056, 0.017785, -0.191873, 0.558581, -0.670504, -0.478452, 0.657653, -0.692387, -0.120243, -0.200984, 0.284594, -0.577709, 0.373347, -0.254372, 0.121853, 0.121853, 0.121853, 0.119641, 0.121853, 0.121853, 0.121853, 0.13279, 0.140783, 0.140783, 0.140783, 0.17942, 0.397563, 0.125835, 0.125835, 0.125835, 0.13279]"
CCc1cccc2c1N(S(=O)(=O)c1ncn(C)c1Cl)CCC2,"[-0.319976, -0.108515, 0.055132, -0.162101, -0.090651, -0.162101, 0.04951, 0.051996, -0.300875, 1.136385, -0.619367, -0.619367, -0.123993, -0.430751, 0.127243, 0.050389, -0.246994, 0.132338, -0.010181, -0.011428, -0.147417, -0.149004, 0.101735, 0.101735, 0.101735, 0.078774, 0.078774, 0.113245, 0.109149, 0.113245, 0.168554, 0.141895, 0.141895, 0.141895, 0.09195, 0.09195, 0.075176, 0.075176, 0.086422, 0.086422]"
[NH3+]C(CC(=O)[O-])c1csc(Br)c1,"[-0.476911, 0.192976, -0.352078, 0.737441, -0.783322, -0.831777, 0.042084, -0.231887, 0.103182, 0.004274, -0.062055, -0.21375, 0.364142, 0.398497, 0.391681, 0.103057, 0.142541, 0.125963, 0.184641, 0.1613]"
Clc1cc(-c2nc(NN3CCCCC3)nc(N)n2)c(O)cc1,"[-0.158177, 0.124679, -0.167178, -0.118658, 0.480571, -0.592598, 0.569753, -0.349114, -0.125225, -0.056317, -0.142353, -0.120001, -0.143672, -0.037172, -0.689368, 0.659385, -0.678763, -0.649015, 0.31507, -0.537022, -0.226615, -0.124061, 0.143327, 0.336961, 0.071741, 0.102395, 0.075041, 0.081479, 0.067052, 0.066575, 0.085596, 0.076156, 0.066662, 0.048949, 0.400277, 0.38814, 0.464853, 0.155517, 0.135129]"
CC1CCCN(c2ncnc3c2c(N)nn3CCO)C1,"[-0.36087, 0.059966, -0.157455, -0.141848, -0.030789, -0.102996, 0.380557, -0.54928, 0.294641, -0.553996, 0.29738, -0.306804, 0.404583, -0.688902, -0.527835, 0.076727, -0.093302, 0.11422, -0.626064, -0.060847, 0.107474, 0.107474, 0.107474, 0.056932, 0.074754, 0.074754, 0.085514, 0.085514, 0.078992, 0.078992, 0.085483, 0.362756, 0.362756, 0.099349, 0.099349, 0.060525, 0.060525, 0.441627, 0.071334, 0.071334]"
COc1ncc(Cl)c(N2CCCC2c2nncn2CC(C)C)n1,"[-0.1203, -0.266489, 0.585127, -0.524439, 0.1058, -0.063085, -0.072573, 0.332716, -0.13071, -0.011986, -0.131428, -0.154475, 0.045568, 0.214292, -0.367477, -0.388418, 0.107441, -0.048425, -0.073746, 0.110503, -0.366084, -0.366084, -0.58507, 0.110692, 0.110692, 0.110692, 0.128698, 0.074667, 0.074667, 0.089616, 0.089616, 0.096132, 0.096132, 0.095306, 0.171074, 0.104028, 0.104028, 0.056345, 0.109492, 0.109492, 0.109492, 0.109492, 0.109492, 0.109492]"
Cc1cscc1C(=O)N1c2ccccc2CS1(=O)=O,"[-0.367443, 0.137012, -0.270139, 0.130597, -0.199274, -0.124706, 0.587913, -0.601423, -0.343851, 0.138867, -0.172333, -0.078981, -0.112275, -0.127604, 0.048902, -0.366057, 1.249849, -0.603129, -0.603129, 0.127423, 0.127423, 0.127423, 0.184354, 0.184918, 0.116132, 0.119266, 0.115594, 0.133935, 0.220367, 0.220367]"
[NH3+]CCc1nc2ccccc2n1C1(c2ccccc2)CC1,"[-0.443903, 0.085189, -0.253073, 0.359619, -0.585726, 0.150013, -0.171432, -0.113144, -0.105098, -0.179577, 0.094864, -0.149696, 0.193748, 0.020514, -0.135819, -0.092264, -0.104787, -0.092264, -0.135819, -0.262719, -0.262719, 0.398002, 0.398002, 0.398002, 0.089641, 0.089641, 0.129968, 0.129968, 0.126868, 0.104939, 0.109961, 0.124511, 0.109252, 0.109248, 0.107684, 0.109248, 0.109252, 0.134977, 0.134977, 0.134977, 0.134977]"
O=C(NC1CC(CO)OC1=O)OCc1ccccc1,"[-0.699451, 0.747682, -0.474262, 0.071805, -0.253042, 0.182734, 0.059209, -0.633838, -0.311907, 0.605103, -0.613246, -0.326502, 0.034214, 0.06226, -0.146693, -0.096139, -0.102763, -0.096139, -0.146693, 0.372998, 0.124165, 0.125292, 0.125292, 0.069782, 0.0787, 0.0787, 0.438276, 0.085495, 0.085495, 0.114651, 0.108199, 0.107773, 0.108199, 0.114651]"
C[NH+]1CCc2[nH]c(=O)c(Br)c(C#N)c2C1,"[-0.245085, 0.036231, -0.028642, -0.236981, 0.247377, -0.327681, 0.535304, -0.67591, -0.085744, -0.032331, 0.041088, 0.307794, -0.42331, -0.079442, -0.076497, 0.147341, 0.147341, 0.147341, 0.346735, 0.127115, 0.127115, 0.151286, 0.151286, 0.403934, 0.147168, 0.147168]"
Cn1cc(C=c2sc(=CC(=O)c3ccco3)n(C)c2=O)cn1,"[-0.27033, 0.250073, -0.108935, -0.018969, -0.055515, -0.146822, 0.023003, 0.196309, -0.375925, 0.418205, -0.600082, 0.073145, -0.169554, -0.19602, 0.056003, -0.140218, -0.074436, -0.206153, 0.500737, -0.59668, -0.023731, -0.406592, 0.138447, 0.138447, 0.138447, 0.182297, 0.134233, 0.148917, 0.160126, 0.157395, 0.146121, 0.130201, 0.130201, 0.130201, 0.137455]"
S=C1N(/C=C(\C(=O)OCC)C(=O)C(=O)OCC)C(=O)CC(=O)N1,"[-0.490305, 0.413355, -0.180293, 0.090409, -0.208122, 0.604153, -0.550913, -0.26295, 0.125884, -0.360176, 0.378553, -0.401348, 0.515198, -0.525923, -0.259707, 0.125566, -0.375092, 0.615959, -0.543989, -0.466261, 0.669532, -0.586626, -0.414897, 0.160801, 0.076544, 0.076544, 0.121922, 0.121922, 0.121922, 0.082051, 0.082051, 0.121922, 0.121922, 0.121922, 0.240621, 0.240621, 0.397233]"
CCC(C(=O)c1ccc(C)cc1)c1cnc2n(C)c(=O)[nH]c(=O)n12,"[-0.324594, -0.099461, -0.14865, 0.471007, -0.556259, -0.049365, -0.095603, -0.160458, 0.181884, -0.380882, -0.160458, -0.095603, 0.114173, -0.063357, -0.513916, 0.410948, -0.156017, -0.202098, 0.674958, -0.642952, -0.50363, 0.702034, -0.571127, -0.225358, 0.10526, 0.10526, 0.10526, 0.07736, 0.07736, 0.11514, 0.114578, 0.121407, 0.123845, 0.123845, 0.123845, 0.121407, 0.114578, 0.151936, 0.131432, 0.131432, 0.131432, 0.419406]"
Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1,"[-0.408105, 0.392724, -0.358759, 0.380523, -0.153705, -0.080862, 0.041142, -0.353206, 0.041142, -0.080862, -0.511562, 0.429814, -0.147432, -0.105534, -0.14439, -0.060789, -0.250261, 0.309957, -0.547675, -0.58323, 0.134829, 0.134829, 0.134829, 0.158816, 0.096522, 0.096522, 0.074773, 0.074773, 0.074773, 0.074773, 0.096522, 0.096522, 0.119653, 0.108852, 0.106415, 0.142974, 0.464691]"
COc1ccccc1SC(C)C(=O)N(C(C)C)C(C)C,"[-0.124708, -0.240507, 0.23371, -0.233809, -0.061844, -0.132825, -0.109668, -0.050597, -0.139719, -0.055612, -0.342827, 0.50092, -0.656119, -0.229699, 0.227206, -0.391758, -0.391758, 0.227206, -0.391758, -0.391758, 0.107296, 0.107296, 0.107296, 0.132527, 0.110922, 0.113054, 0.117738, 0.102893, 0.11841, 0.11841, 0.11841, 0.041121, 0.118286, 0.118286, 0.118286, 0.118286, 0.118286, 0.118286, 0.041121, 0.118286, 0.118286, 0.118286, 0.118286, 0.118286, 0.118286]"
CC[N@H+]1CC[C@H]([C@@H](C)[NH2+][C@@H]2C[N@H+]3CC[C@@H]2CC3)CC1,"[-0.361735, 0.011079, -0.016523, -0.037873, -0.189254, -0.03645, 0.15162, -0.401234, -0.2552, 0.100409, -0.103898, -5.1e-05, -0.028422, -0.178976, -0.039916, -0.178976, -0.028422, -0.189254, -0.037873, 0.125642, 0.125642, 0.125642, 0.105121, 0.105121, 0.329342, 0.114841, 0.114841, 0.110444, 0.110444, 0.093915, 0.102624, 0.132477, 0.132477, 0.132477, 0.343012, 0.343012, 0.118949, 0.146239, 0.146239, 0.354221, 0.112917, 0.112917, 0.103018, 0.103018, 0.093915, 0.103018, 0.103018, 0.112917, 0.112917, 0.110444, 0.110444, 0.114841, 0.114841]"
C=Cc1nc2c(C(N)=[NH2+])c(-c3ccc(F)cc3)cc(C)n2n1,"[-0.241572, -0.134503, 0.368737, -0.569576, 0.285949, -0.198809, 0.578575, -0.608739, -0.617144, 0.110829, 0.017241, -0.100304, -0.222411, 0.296363, -0.167787, -0.222411, -0.100304, -0.266231, 0.272133, -0.413028, 0.112262, -0.411164, 0.143876, 0.143876, 0.135283, 0.408128, 0.408128, 0.409609, 0.409609, 0.126665, 0.152321, 0.152321, 0.126665, 0.160922, 0.151496, 0.151496, 0.151496]"
O=C1N=c2ccccc2=NC1[NH2+]Cc1ccccc1Cl,"[-0.497076, 0.537707, -0.485989, 0.299111, -0.194106, 0.007769, -0.059992, -0.149906, 0.216572, -0.315043, 0.109447, -0.203694, -0.056244, 0.027336, -0.1478, -0.091548, -0.080836, -0.155858, 0.099413, -0.12064, 0.150704, 0.143977, 0.139688, 0.142695, 0.199122, 0.35871, 0.35871, 0.131944, 0.131944, 0.137718, 0.112397, 0.119748, 0.134018]"
Clc1nc2c(nc1Cl)=CC1OCCOC1C=2,"[-0.07003, 0.244101, -0.347319, 0.153539, 0.153539, -0.347319, 0.244101, -0.07003, -0.180466, 0.132294, -0.339618, 0.020561, 0.020561, -0.339618, 0.132294, -0.180466, 0.151195, 0.070141, 0.082801, 0.082801, 0.082801, 0.082801, 0.070141, 0.151195]"
O=C(c1cccc(-c2cc(O)cc(Cl)c2)c1)N1CCCC1,"[-0.709082, 0.494677, -0.035679, -0.124368, -0.082429, -0.133263, 0.070651, 0.105666, -0.289111, 0.366501, -0.554139, -0.331613, 0.192618, -0.147514, -0.260196, -0.152654, -0.12356, -0.010721, -0.1357, -0.135795, -0.021169, 0.122425, 0.116666, 0.117919, 0.134448, 0.467833, 0.172137, 0.133871, 0.122446, 0.073178, 0.073178, 0.084105, 0.084105, 0.084105, 0.084105, 0.073178, 0.073178]"
CC1CC(C)CN(C(=O)CSc2nnc(-c3ccccn3)n2N)C1,"[-0.363239, 0.06826, -0.19941, 0.06826, -0.363239, -0.060567, -0.142606, 0.551842, -0.675414, -0.293666, -0.03063, 0.191917, -0.394485, -0.365729, 0.187594, 0.174782, -0.163213, -0.021946, -0.134421, 0.118023, -0.419252, 0.120786, -0.521559, -0.060567, 0.107469, 0.107469, 0.107469, 0.054789, 0.079612, 0.079612, 0.054789, 0.107469, 0.107469, 0.107469, 0.082643, 0.082643, 0.149358, 0.149358, 0.153239, 0.129312, 0.13425, 0.097853, 0.335458, 0.335458, 0.082643, 0.082643]"
CC(=O)OC12CC3(C)CC(C)(C1)CC(OC(C)=O)(C3)C2,"[-0.515852, 0.731504, -0.618344, -0.353001, 0.341243, -0.28521, 0.215918, -0.386257, -0.24705, 0.215918, -0.386257, -0.28521, -0.28521, 0.341243, -0.353001, 0.731504, -0.515852, -0.618344, -0.28521, -0.327401, 0.164688, 0.164688, 0.164688, 0.103511, 0.103511, 0.110305, 0.110305, 0.110305, 0.088333, 0.088333, 0.110305, 0.110305, 0.110305, 0.103511, 0.103511, 0.103511, 0.103511, 0.164688, 0.164688, 0.164688, 0.103511, 0.103511, 0.115081, 0.115081]"
OC1(C[NH2+]Cc2scnc2-c2ccccc2)C[NH2+]CCOC1,"[-0.587824, 0.26194, -0.115402, -0.164932, -0.032659, -0.103707, 0.095821, 0.035364, -0.398116, 0.14261, 0.030777, -0.138771, -0.082311, -0.094525, -0.082311, -0.138771, -0.118061, -0.165806, -0.048228, 0.029822, -0.275199, -0.074049, 0.430203, 0.120469, 0.120469, 0.347679, 0.347679, 0.147807, 0.147807, 0.173632, 0.12447, 0.114243, 0.111287, 0.114243, 0.12447, 0.14365, 0.14365, 0.361835, 0.361835, 0.111594, 0.111594, 0.088915, 0.088915, 0.093946, 0.093946]"
C[NH+](C)C1CCN(S(=O)(=O)c2n[nH]c3ncccc23)CC1,"[-0.247456, 0.037801, -0.247456, 0.111426, -0.211923, -0.003853, -0.30578, 1.155431, -0.626764, -0.626764, -0.076858, -0.206929, -0.142873, 0.309919, -0.447492, 0.135997, -0.157087, -0.046892, -0.063392, -0.003853, -0.211923, 0.145726, 0.145726, 0.145726, 0.337862, 0.145726, 0.145726, 0.145726, 0.100579, 0.113474, 0.113474, 0.086884, 0.086884, 0.385057, 0.102158, 0.137214, 0.138066, 0.086884, 0.086884, 0.113474, 0.113474]"
N#CC(Cc1cccs1)C(=O)NC1CCCCC1,"[-0.512099, 0.366396, -0.140672, -0.171437, 0.028256, -0.182711, -0.118021, -0.196334, 0.040286, 0.575362, -0.692904, -0.427914, 0.166949, -0.188388, -0.119227, -0.129142, -0.119227, -0.188388, 0.152848, 0.127857, 0.127857, 0.138327, 0.131285, 0.161968, 0.358913, 0.040055, 0.088151, 0.088151, 0.06967, 0.06967, 0.069412, 0.069412, 0.06967, 0.06967, 0.088151, 0.088151]"
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CC[NH3+])(CC1)CC2,"[-0.597029, 0.22982, 0.009836, -0.133522, -0.093231, -0.106573, -0.098484, -0.135224, 0.01871, -0.13638, -0.092276, -0.110384, -0.094529, -0.146638, 0.082348, -0.186223, -0.06892, 0.151515, -0.124248, 0.011838, -0.445748, -0.051239, -0.207357, -0.059999, -0.190144, 0.41398, 0.105465, 0.108328, 0.105322, 0.108128, 0.112218, 0.112081, 0.10452, 0.105945, 0.106761, 0.117963, 0.095925, 0.094333, 0.130837, 0.121496, 0.136265, 0.140918, 0.115832, 0.121304, 0.406388, 0.408734, 0.404864, 0.122087, 0.120968, 0.096152, 0.113775, 0.121303, 0.130602, 0.090816, 0.100769]"
CCCc1oc(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N,"[-0.324988, -0.061628, -0.218088, 0.266233, -0.170276, 0.16391, 0.049282, -0.11573, -0.08371, -0.124202, 1.140803, -0.692951, -0.673612, -0.273833, -0.291381, -0.073149, -0.117844, -0.232373, -0.110708, 0.35934, -0.531222, 0.102617, 0.103679, 0.103547, 0.075784, 0.068635, 0.121817, 0.116312, 0.133198, 0.140589, 0.16637, 0.165776, 0.134024, 0.112947, 0.112523, 0.130237, 0.141008, 0.187066]"
Cc1ccsc1CNc1cc(C(N)=O)cc(F)c1C,"[-0.357613, 0.09985, -0.187616, -0.194207, 0.027637, -0.070885, 0.00582, -0.446855, 0.199286, -0.24572, -0.012963, 0.638342, -0.695132, -0.735123, -0.283228, 0.249544, -0.153578, -0.042842, -0.346525, 0.120345, 0.120345, 0.120345, 0.133885, 0.159379, 0.076741, 0.076741, 0.292913, 0.138536, 0.399494, 0.399494, 0.153037, 0.120184, 0.120184, 0.120184]"
FC(F)[C]1N=C2OC(=O)C=C(CCCC3(CO)CC3)[C]2C(=O)N1,"[-0.201665, 0.353575, -0.201665, 0.345673, -0.512725, 0.469656, -0.258989, 0.646277, -0.614605, -0.370141, 0.250744, -0.183245, -0.122849, -0.170068, 0.1045, 0.086345, -0.623537, -0.270987, -0.270987, -0.29465, 0.591112, -0.599114, -0.368806, 0.106775, 0.177295, 0.114808, 0.114808, 0.077725, 0.077725, 0.083137, 0.083137, 0.054887, 0.054887, 0.418948, 0.115125, 0.115125, 0.115125, 0.115125, 0.391526]"
O1[C@@]2(/C=C\OCC)[C@H]([NH2+]C1(c1ccccc1)c1ccccc1)CCC2,"[-0.359794, 0.291537, -0.35213, 0.104818, -0.188302, 0.101263, -0.37657, 0.088326, -0.31588, 0.339887, -0.02765, -0.111349, -0.090927, -0.093615, -0.08797, -0.138683, -0.025726, -0.129475, -0.084679, -0.088347, -0.094763, -0.112783, -0.179562, -0.11057, -0.217963, 0.107944, 0.108316, 0.07363, 0.064236, 0.113335, 0.118544, 0.125445, 0.106644, 0.377794, 0.360174, 0.115916, 0.113713, 0.110157, 0.113415, 0.138138, 0.123756, 0.10956, 0.107323, 0.113119, 0.114464, 0.095937, 0.09157, 0.078891, 0.079472, 0.098931, 0.100484]"
Cc1nc(-c2nnn(Cc3cccc(F)c3)c2C)no1,"[-0.460812, 0.522694, -0.560865, 0.332546, -0.005775, -0.302702, -0.174472, 0.114485, -0.104845, 0.106989, -0.172959, -0.049962, -0.241527, 0.308639, -0.169905, -0.286805, 0.173536, -0.385412, -0.307186, -0.102355, 0.177714, 0.174126, 0.171495, 0.136143, 0.134148, 0.113732, 0.117983, 0.149431, 0.15638, 0.138033, 0.141605, 0.155905]"
Cc1ccccc1-n1nc(C#N)c(=N)c(C#N)c1N,"[-0.375572, 0.108805, -0.149843, -0.077832, -0.090226, -0.1603, 0.055467, 0.055125, -0.173278, 0.080779, 0.294359, -0.450175, 0.300838, -0.76101, -0.264114, 0.359099, -0.530231, 0.379477, -0.596548, 0.125925, 0.13163, 0.124389, 0.12234, 0.111034, 0.117523, 0.143082, 0.335297, 0.384241, 0.399718]"
Clc1ccc(-c2[n+](=O)c3c(n(O)c2)CCCCC3)cc1,"[-0.137041, 0.166151, -0.1576, -0.097661, 0.01587, 0.075815, 0.315642, -0.444498, 0.072266, 0.134505, 0.252481, -0.403742, -0.06024, -0.191176, -0.115013, -0.137302, -0.116265, -0.176869, -0.097593, -0.157047, 0.148709, 0.137579, 0.475555, 0.222254, 0.126767, 0.134014, 0.092619, 0.078734, 0.075992, 0.076108, 0.076453, 0.092047, 0.123723, 0.111226, 0.140228, 0.147307]"
[O-]C(=O)C1N(c2ccccc2)N=C(c2ccccc2)C1,"[-0.818399, 0.692736, -0.813884, -0.018554, -0.042048, 0.160134, -0.19269, -0.084439, -0.139805, -0.083012, -0.20042, -0.322647, 0.198556, 0.018047, -0.129667, -0.095284, -0.092138, -0.097881, -0.123065, -0.22627, 0.081911, 0.10703, 0.110039, 0.103215, 0.110397, 0.106603, 0.115447, 0.108423, 0.107075, 0.112556, 0.103714, 0.127171, 0.117146]"
CC(C#N)C[NH2+]C1CC(c2ccccc2Br)C1,"[-0.36758, 0.021195, 0.354915, -0.540575, -0.048003, -0.206483, 0.150395, -0.236872, 0.02113, 0.03378, -0.140321, -0.093649, -0.085338, -0.147171, 0.053959, -0.110212, -0.236872, 0.130546, 0.130546, 0.130546, 0.154005, 0.128853, 0.128853, 0.356085, 0.356085, 0.076301, 0.110083, 0.110083, 0.076984, 0.115932, 0.109595, 0.117804, 0.125238, 0.110083, 0.110083]"
CCC(=O)N1C(c2ccc(Cl)cc2)CSc2nnc(C)n21,"[-0.302086, -0.227068, 0.545817, -0.548278, -0.161369, 0.068805, 0.029734, -0.113449, -0.15519, 0.152893, -0.153388, -0.15519, -0.113449, -0.201633, -0.01359, 0.196127, -0.379841, -0.403251, 0.348297, -0.422242, -0.00616, 0.10954, 0.10954, 0.10954, 0.134351, 0.134351, 0.107149, 0.126012, 0.137198, 0.137198, 0.126012, 0.154477, 0.154477, 0.158221, 0.158221, 0.158221]"
Cc1cccn2c(=O)c(-c3ncc[nH]3)c(Cl)nc12,"[-0.3646, 0.077155, -0.08876, -0.133979, 0.032748, -0.074397, 0.495183, -0.56446, -0.276341, 0.335116, -0.526994, -0.058333, -0.051601, -0.26508, 0.333805, -0.100806, -0.507261, 0.309782, 0.129093, 0.129093, 0.129093, 0.144191, 0.152491, 0.130944, 0.126004, 0.142696, 0.345221]"
CCn1c(CC2CCN(C(=O)C(C)Cn3cccn3)CC2)n[nH]c1=O,"[-0.356958, 0.053949, -0.20975, 0.305431, -0.248091, 0.057792, -0.183249, -0.019026, -0.149053, 0.498917, -0.680159, -0.079853, -0.344589, -0.072595, 0.19041, -0.077723, -0.242881, -0.003872, -0.439527, -0.019026, -0.183249, -0.380534, -0.269307, 0.611083, -0.726464, 0.11819, 0.11819, 0.11819, 0.087923, 0.087923, 0.11672, 0.11672, 0.051717, 0.089719, 0.089719, 0.081215, 0.081215, 0.095487, 0.11852, 0.11852, 0.11852, 0.099209, 0.099209, 0.153626, 0.147704, 0.128779, 0.081215, 0.081215, 0.089719, 0.089719, 0.389435]"
S1c2c(N)ccc3n(CCC[NH+](C)C)nc(c23)-c2c1cccc2,"[-0.041005, -0.082532, 0.230945, -0.721402, -0.181875, -0.182924, 0.085048, 0.113028, -0.047882, -0.178643, -0.038833, 0.081405, -0.247814, -0.247837, -0.413412, 0.110008, -0.092641, 0.008085, 0.029889, -0.143552, -0.086402, -0.102415, -0.117075, 0.352853, 0.353291, 0.13128, 0.129275, 0.101729, 0.102239, 0.107713, 0.096486, 0.117488, 0.115848, 0.336267, 0.142806, 0.142932, 0.14645, 0.141392, 0.148119, 0.138593, 0.126743, 0.114451, 0.112844, 0.109037]"
COC(=O)c1ccc(F)c(COC(C)(C)C)c1F,"[-0.131053, -0.2441, 0.619036, -0.61847, -0.218482, -0.021984, -0.247125, 0.306075, -0.134713, -0.177268, 0.067074, -0.369194, 0.428245, -0.431799, -0.431799, -0.431799, 0.288894, -0.127983, 0.113864, 0.113864, 0.113864, 0.134677, 0.16219, 0.069525, 0.069525, 0.122104, 0.122104, 0.122104, 0.122104, 0.122104, 0.122104, 0.122104, 0.122104, 0.122104]"
Cc1nc(C2CCCN(c3nc(Cc4ccc(F)cc4)no3)C2)no1,"[-0.458017, 0.516289, -0.56826, 0.349803, -0.057427, -0.145036, -0.143572, -0.004677, -0.159295, 0.497715, -0.635777, 0.401029, -0.245427, 0.093983, -0.118933, -0.22923, 0.292721, -0.172849, -0.22923, -0.118933, -0.40573, -0.123174, -0.044141, -0.331705, -0.102985, 0.171968, 0.171968, 0.171968, 0.107201, 0.089013, 0.089013, 0.095118, 0.095118, 0.085598, 0.085598, 0.131379, 0.131379, 0.11653, 0.148026, 0.148026, 0.11653, 0.094212, 0.094212]"
O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2o1,"[-0.623401, 0.553688, -0.431871, 0.317912, -0.220045, -0.082398, 0.214891, -0.188594, -0.022854, -0.168184, 0.106205, -0.398253, -0.276922, -0.114317, 0.497275, -0.563918, 0.149114, -0.158387, -0.111305, -0.092709, -0.19053, 0.173166, -0.228765, 0.197754, 0.152193, 0.152193, 0.142984, 0.127289, 0.126716, 0.093619, 0.362528, 0.13287, 0.113649, 0.111783, 0.146626]"
Cn1ccnc1-c1nc(C[NH3+])sc1C1CCCC1,"[-0.233106, 0.063657, -0.127843, -0.038883, -0.551353, 0.21871, 0.054308, -0.411823, 0.16465, -0.019205, -0.420101, 0.063716, -0.039419, 0.019252, -0.154254, -0.117852, -0.117852, -0.154254, 0.129165, 0.129165, 0.129165, 0.150615, 0.125612, 0.146514, 0.146514, 0.397382, 0.397382, 0.397382, 0.076306, 0.078181, 0.078181, 0.065933, 0.065933, 0.065933, 0.065933, 0.078181, 0.078181]"
COc1cc(C)c2c(c1)C([NH+]1CC[NH2+]CC1)C(=O)N2C,"[-0.131694, -0.243754, 0.262858, -0.297409, 0.12216, -0.3685, 0.032896, -0.014373, -0.258146, -0.063639, -0.001196, -0.08484, -0.040181, -0.194239, -0.040181, -0.08484, 0.481367, -0.600472, -0.070496, -0.212009, 0.107744, 0.107744, 0.107744, 0.135843, 0.125659, 0.125659, 0.125659, 0.162445, 0.182496, 0.340095, 0.148903, 0.148903, 0.139613, 0.139613, 0.37907, 0.37907, 0.139613, 0.139613, 0.148903, 0.148903, 0.124465, 0.124465, 0.124465]"
CCC(=O)c1ccc2c(c1)C([NH3+])(C(=O)[O-])CS2,"[-0.301862, -0.214515, 0.50239, -0.580844, -0.06328, -0.082857, -0.1345, 0.045055, -0.020438, -0.11497, 0.143465, -0.473062, 0.65426, -0.76751, -0.750604, -0.222644, -0.056298, 0.108935, 0.108935, 0.108935, 0.110508, 0.110508, 0.130989, 0.137406, 0.136428, 0.393001, 0.393001, 0.393001, 0.153283, 0.153283]"
COC(=O)c1sc(Br)c(Br)c1O,"[-0.120957, -0.255478, 0.627528, -0.616946, -0.295903, 0.132231, -0.011485, 0.010158, -0.09454, -0.021516, 0.327437, -0.46004, 0.111012, 0.111012, 0.111012, 0.446476]"
O=c1nc[nH]c(O)c1C(c1ccc(O)cc1)c1c(O)[nH]cnc1=O,"[-0.726088, 0.561145, -0.608054, 0.310704, -0.354528, 0.491976, -0.465053, -0.268419, 0.039275, 0.025598, -0.094528, -0.24617, 0.325884, -0.594487, -0.26105, -0.131025, -0.284049, 0.477828, -0.491811, -0.368912, 0.315807, -0.607102, 0.551852, -0.665723, 0.134933, 0.401326, 0.481216, 0.076414, 0.106898, 0.133183, 0.475404, 0.133183, 0.106898, 0.481216, 0.401326, 0.134933]"
O1c2c(ccc(CNC3=[NH+]Cc4c(nccc4)N3)c2)OC1,"[-0.278507, 0.163329, 0.157711, -0.198068, -0.16163, 0.064783, -0.011215, -0.39376, 0.55057, -0.396668, 0.023849, -0.052456, 0.35325, -0.45639, 0.109861, -0.16093, -0.066605, -0.426932, -0.253855, -0.277983, 0.230165, 0.144222, 0.117487, 0.118337, 0.083547, 0.362298, 0.399377, 0.093021, 0.099112, 0.09821, 0.128217, 0.137021, 0.372583, 0.1539, 0.082272, 0.091882]"
COC1CCC(c2ccccc2O)n2nc(N)nc21,"[-0.1227, -0.308787, 0.123886, -0.188599, -0.173802, 0.085273, -0.089138, -0.124647, -0.141283, -0.075486, -0.248521, 0.291501, -0.543079, 0.088706, -0.537794, 0.544935, -0.732489, -0.613493, 0.238666, 0.073254, 0.092132, 0.107891, 0.077213, 0.104334, 0.099796, 0.09635, 0.110779, 0.076188, 0.111718, 0.105932, 0.109032, 0.140726, 0.4619, 0.379833, 0.379774]"
COC(=O)c1cccn1-c1cccc(Cl)c1C#N,"[-0.126459, -0.251516, 0.567411, -0.604007, -0.067436, -0.163511, -0.186028, -0.035322, 0.002283, 0.166293, -0.155349, -0.023009, -0.16218, 0.14546, -0.088884, -0.093476, 0.320431, -0.477786, 0.111949, 0.111949, 0.111949, 0.151347, 0.145533, 0.151148, 0.150349, 0.139477, 0.159384]"
CNC(=O)C[NH+]1CCN(C(=O)C(C)=C(C)C)CC1,"[-0.172707, -0.358832, 0.570142, -0.686963, -0.203923, 0.016484, -0.070389, -0.047537, -0.162887, 0.509669, -0.695802, -0.112062, -0.343912, 0.167851, -0.376792, -0.376792, -0.047537, -0.070389, 0.110617, 0.110617, 0.110617, 0.371886, 0.169515, 0.169515, 0.338412, 0.139405, 0.139405, 0.107228, 0.107228, 0.122251, 0.122251, 0.122251, 0.121319, 0.121319, 0.121319, 0.121319, 0.121319, 0.121319, 0.107228, 0.107228, 0.139405, 0.139405]"
Cc1cc2c(CCO)noc2c(Br)c1C,"[-0.371222, 0.102612, -0.160879, -0.080048, 0.216481, -0.218594, 0.143564, -0.639666, -0.313599, -0.094205, 0.152003, -0.050602, -0.078121, 0.095354, -0.370753, 0.123799, 0.123799, 0.123799, 0.128484, 0.116701, 0.116701, 0.053254, 0.053254, 0.442512, 0.128458, 0.128458, 0.128458]"
O=C1N(OCc2ccccc2)C(=O)CC12CCCC2,"[-0.551957, 0.472969, -0.089746, -0.165099, -0.007958, 0.065131, -0.14901, -0.091073, -0.100311, -0.094884, -0.136416, 0.558145, -0.563314, -0.344188, 0.060357, -0.169506, -0.113962, -0.11076, -0.16333, 0.087102, 0.097786, 0.117802, 0.106495, 0.108535, 0.111054, 0.102892, 0.161485, 0.161552, 0.087216, 0.090986, 0.069634, 0.075667, 0.068575, 0.073395, 0.090109, 0.084625]"
s1c(/C(=N/O)C)c(NC(=O)Cc2ccccc2)cc1,"[0.070096, -0.183146, 0.268289, -0.267126, -0.421232, -0.404208, 0.197903, -0.403701, 0.635152, -0.669225, -0.327941, 0.120531, -0.161923, -0.096694, -0.112413, -0.096694, -0.161923, -0.208804, -0.168062, 0.449071, 0.142113, 0.142113, 0.142113, 0.334574, 0.150705, 0.150705, 0.116589, 0.107935, 0.108474, 0.107935, 0.116589, 0.152002, 0.170206]"
CCn1c2c(c3c(N)ccc(Br)c13)CCC2,"[-0.346538, 0.039675, -0.066872, 0.109101, -0.087965, -0.1105, 0.252762, -0.727144, -0.223729, -0.164423, 0.018622, -0.137204, 0.057785, -0.138559, -0.101487, -0.176734, 0.116519, 0.116519, 0.116519, 0.067763, 0.067763, 0.314611, 0.314611, 0.120556, 0.119623, 0.064897, 0.064897, 0.072599, 0.072599, 0.086866, 0.086866]"
C=CCn1cnnc1S[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1,"[-0.325196, -0.059909, -0.043081, -0.007526, 0.098001, -0.363735, -0.280385, 0.180508, -0.065695, -0.021971, -0.345554, 0.394853, -0.470881, 0.180643, 0.005781, 0.036019, -0.352466, 0.083629, -0.349442, -0.215903, 0.581833, -0.648896, -0.396175, 0.143784, 0.143784, 0.109153, 0.118559, 0.118559, 0.174545, 0.150947, 0.123664, 0.123664, 0.123664, 0.131882, 0.131882, 0.131882, 0.118562, 0.118562, 0.118562, 0.303894]"
Cc1nc2c(Br)nc(Br)cn2n1,"[-0.423417, 0.460666, -0.546533, 0.202487, 0.192991, -0.043162, -0.355957, 0.203987, -0.078886, -0.091154, 0.225615, -0.421529, 0.155723, 0.155723, 0.155723, 0.207723]"
Cc1cc(C)c(C)c(C(CC(=O)[O-])C(C)(C)C)c1C,"[-0.36116, 0.08747, -0.254304, 0.08747, -0.36116, 0.029471, -0.360873, -0.036181, -0.034149, -0.30864, 0.741869, -0.865864, -0.818092, 0.238394, -0.383238, -0.383238, -0.383238, 0.029471, -0.360873, 0.11352, 0.11352, 0.11352, 0.106863, 0.11352, 0.11352, 0.11352, 0.112099, 0.112099, 0.112099, 0.056674, 0.108405, 0.108405, 0.106978, 0.106978, 0.106978, 0.106978, 0.106978, 0.106978, 0.106978, 0.106978, 0.106978, 0.112099, 0.112099, 0.112099]"
Brc1ccc(C2=CC(C)OC2=O)cc1,"[-0.145168, 0.116697, -0.136887, -0.113548, 0.080018, -0.105286, -0.123506, 0.253572, -0.390975, -0.348822, 0.6006, -0.609885, -0.10912, -0.139924, 0.135612, 0.119186, 0.174832, 0.090459, 0.129438, 0.134633, 0.127951, 0.125076, 0.135046]"
Cn1cc(OCC(=O)Nc2cccc(Cl)c2)cn1,"[-0.26107, 0.252711, -0.223534, 0.1579, -0.251147, -0.093368, 0.579023, -0.608458, -0.426085, 0.27449, -0.212893, -0.051198, -0.196125, 0.176148, -0.152277, -0.280667, -0.154986, -0.426794, 0.13243, 0.13243, 0.13243, 0.178931, 0.131923, 0.131923, 0.372304, 0.121594, 0.116904, 0.133372, 0.163894, 0.150197]"
C=C[C@@H](C)[N@H+](C)CC(=O)Nc1cccc(NC(C)=O)c1,"[-0.303172, -0.107583, 0.153796, -0.387947, 0.016974, -0.248061, -0.216857, 0.577933, -0.584454, -0.404629, 0.26316, -0.221802, -0.059297, -0.212163, 0.247042, -0.436727, 0.679096, -0.492275, -0.733912, -0.301911, 0.139623, 0.139623, 0.128696, 0.113459, 0.131149, 0.131149, 0.131149, 0.320871, 0.144965, 0.144965, 0.144965, 0.179933, 0.179933, 0.364229, 0.122969, 0.115028, 0.122969, 0.368134, 0.160724, 0.160724, 0.160724, 0.166806]"
CC(=O)c1c(O)oc(C=Cc2ccccc2)cc1=O,"[-0.482539, 0.617657, -0.590181, -0.411092, 0.554304, -0.499468, -0.222039, 0.331469, -0.210763, -0.063302, 0.085091, -0.138451, -0.096295, -0.096872, -0.096295, -0.138451, -0.378989, 0.495007, -0.63774, 0.15736, 0.15736, 0.15736, 0.501789, 0.148111, 0.123507, 0.114914, 0.109449, 0.10893, 0.109449, 0.114914, 0.175808]"
CSc1nc(N)nc2sc(C(=O)OC(C)C)c(N)c12,"[-0.34716, -0.01248, 0.248181, -0.513122, 0.629236, -0.674013, -0.577974, 0.244064, 0.003544, -0.344232, 0.599855, -0.645514, -0.32263, 0.305598, -0.404224, -0.404224, 0.333387, -0.583226, -0.21992, 0.14904, 0.14904, 0.14904, 0.392458, 0.392458, 0.038863, 0.120878, 0.120878, 0.120878, 0.120878, 0.120878, 0.120878, 0.34434, 0.34434]"
O=c1[nH]nc2cc(-c3ccncc3)nc(-c3ccccc3F)n12,"[-0.655442, 0.616942, -0.233483, -0.38543, 0.325428, -0.262032, 0.240182, 0.080839, -0.168258, 0.112982, -0.4274, 0.109993, -0.175615, -0.457838, 0.411611, -0.148124, -0.080129, -0.117448, -0.042538, -0.231643, 0.288375, -0.149449, -0.228604, 0.399662, 0.18771, 0.130013, 0.09724, 0.0998, 0.141789, 0.12536, 0.119803, 0.117621, 0.158083]"
S=C1SCC(=O)N1c1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.431052, 0.200191, 0.043609, -0.325906, 0.605543, -0.52307, -0.126772, -0.134888, 0.429582, -0.618673, -0.129126, 0.15945, -0.181727, -0.074656, -0.109765, -0.078985, -0.175846, 0.023527, -0.249725, 0.208758, -0.397838, 0.208633, 0.209428, 0.128161, 0.111776, 0.107602, 0.113519, 0.130665, 0.124031, 0.13336, 0.141328, 0.1592, 0.160168, 0.159495]"
CCOC(=O)c1c2n(c3cc(Cl)ccc3c1=O)CCC2=CN(C)C,"[-0.365399, 0.122399, -0.303701, 0.645171, -0.627695, -0.371286, 0.18809, -0.051872, 0.187989, -0.268305, 0.186472, -0.132703, -0.190006, -0.057351, -0.121058, 0.415019, -0.676728, -0.014985, -0.158437, -0.133332, 0.011316, 0.078313, -0.239643, -0.239643, 0.120414, 0.120414, 0.120414, 0.074351, 0.074351, 0.149517, 0.141632, 0.117273, 0.093783, 0.093783, 0.096667, 0.096667, 0.085138, 0.122162, 0.122162, 0.122162, 0.122162, 0.122162, 0.122162]"
COc1ccc2c(=O)n(CSc3nccn3C)cnc2c1,"[-0.136623, -0.21948, 0.303238, -0.234581, -0.033733, -0.172979, 0.502907, -0.611423, -0.090021, -0.056441, -0.138544, 0.211907, -0.538308, -0.024366, -0.108868, 0.056123, -0.232416, 0.222027, -0.495847, 0.265032, -0.30131, 0.11189, 0.11189, 0.11189, 0.145635, 0.117543, 0.134476, 0.134476, 0.128808, 0.156146, 0.130088, 0.130088, 0.130088, 0.13979, 0.150899]"
[NH+]1(C)C2C=C(C3c4c(cccc4)-c4c3cccc4)CC1CC2,"[-0.029857, -0.23194, 0.1427, -0.249139, 0.097116, -0.092176, 0.037259, 0.00914, -0.136812, -0.104966, -0.10286, -0.142238, 0.011494, 0.037672, -0.141654, -0.102979, -0.107014, -0.137244, -0.230447, 0.127151, -0.180976, -0.175321, 0.330359, 0.14148, 0.144569, 0.141159, 0.102376, 0.135495, 0.104209, 0.114763, 0.105217, 0.10628, 0.115438, 0.11454, 0.105332, 0.107148, 0.114368, 0.10789, 0.112927, 0.099295, 0.097307, 0.10694, 0.107202, 0.088793]"
CCc1noc2ncnc(N3CCCC(C(=O)[O-])C3)c12,"[-0.316072, -0.142527, 0.243638, -0.339215, -0.096853, 0.408478, -0.570631, 0.309439, -0.498614, 0.368761, -0.065141, -0.027428, -0.137771, -0.124837, -0.138052, 0.709668, -0.789537, -0.853004, -0.044419, -0.272482, 0.111967, 0.111967, 0.111967, 0.097808, 0.097808, 0.099142, 0.079609, 0.079609, 0.084226, 0.084226, 0.079316, 0.079316, 0.09092, 0.084359, 0.084359]"
CCN(Cc1ccccc1)c1nc(N)nc(Cl)n1,"[-0.351175, 0.039759, -0.143785, -0.065682, 0.078024, -0.14741, -0.093158, -0.107024, -0.093158, -0.14741, 0.546079, -0.638887, 0.668396, -0.676939, -0.656902, 0.51939, -0.123483, -0.586793, 0.108205, 0.108205, 0.108205, 0.074308, 0.074308, 0.08653, 0.08653, 0.112926, 0.106128, 0.104549, 0.106128, 0.112926, 0.395603, 0.395603]"
CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,"[-0.341551, -0.09157, 0.485016, -0.582322, -0.213004, -0.046549, -0.294156, 0.383698, -0.557309, -0.398859, 0.350438, -0.497267, 0.043875, -0.124904, -0.247968, 0.329329, -0.582876, -0.247968, -0.124904, 0.111756, 0.111756, 0.111756, 0.099595, 0.11245, 0.141858, 0.48068, 0.171217, 0.460887, 0.11083, 0.13443, 0.466379, 0.13443, 0.11083]"
CCC1CN(C(=O)C(C)Cc2cccs2)CC1[NH+]1CCOCC1,"[-0.319597, -0.120365, -0.038289, -0.06442, -0.137001, 0.506173, -0.678987, -0.04309, -0.3439, -0.174381, 0.052957, -0.197271, -0.121807, -0.209115, 0.026917, -0.084765, 0.063677, -0.013423, -0.095564, 0.047887, -0.329146, 0.045341, -0.098661, 0.106703, 0.104732, 0.10281, 0.075991, 0.085128, 0.083215, 0.085304, 0.101853, 0.086969, 0.111291, 0.115911, 0.11508, 0.099019, 0.094386, 0.137259, 0.127607, 0.157872, 0.093215, 0.104489, 0.132835, 0.343459, 0.149867, 0.122124, 0.077925, 0.08582, 0.098021, 0.074964, 0.135307, 0.117674]"
Cl[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1nnc(-c4cccnc4)o1)(C3)C2,"[-0.279358, 0.277337, -0.243445, 0.053707, -0.201072, 0.053707, -0.243445, -0.210823, 0.073713, 0.362472, -0.354659, -0.350899, 0.357595, -0.054026, -0.047487, -0.132748, 0.117708, -0.402444, 0.103925, -0.20668, -0.210823, -0.255979, 0.101218, 0.101218, 0.067585, 0.083844, 0.083844, 0.067585, 0.101218, 0.101218, 0.093963, 0.093963, 0.141346, 0.139873, 0.100888, 0.104322, 0.093963, 0.093963, 0.111858, 0.111858]"
CN(Cc1ncon1)C(=O)c1ccn(-c2ccccc2)n1,"[-0.23013, -0.065999, -0.102836, 0.342425, -0.473521, 0.257898, -0.046273, -0.323115, 0.481576, -0.659423, 0.057483, -0.234193, -0.059453, 0.168863, 0.143391, -0.179015, -0.077477, -0.110782, -0.077477, -0.179015, -0.37579, 0.117214, 0.117214, 0.117214, 0.137472, 0.137472, 0.183301, 0.167838, 0.165849, 0.128403, 0.115572, 0.11134, 0.115572, 0.128403]"
O=C([O-])Cn1cc(I)c(=O)[nH]c1=O,"[-0.811756, 0.723035, -0.795622, -0.180065, -0.075344, 0.085455, -0.210507, -0.034977, 0.591955, -0.644644, -0.454713, 0.66099, -0.661151, 0.125674, 0.125674, 0.149995, 0.406]"
Oc1cc2c(n(C)c3c2C2c4c(cccc4)C2(O)CC3)cc1,"[-0.592614, 0.30793, -0.291187, -0.012546, 0.068586, -0.035373, -0.218033, 0.102914, -0.137313, -0.09038, 0.038494, -0.065176, -0.113719, -0.117196, -0.101425, -0.143501, 0.319587, -0.660756, -0.213097, -0.162873, -0.164008, -0.267257, 0.460149, 0.13188, 0.104923, 0.122133, 0.124954, 0.093978, 0.111877, 0.104217, 0.102699, 0.112764, 0.441354, 0.090162, 0.103436, 0.088784, 0.101179, 0.118711, 0.135741]"
CS(=O)(=O)c1n[nH]c2cc(Cl)ccc2c1=O,"[-0.561139, 1.221062, -0.691188, -0.692419, -0.144647, -0.096513, -0.094379, 0.206223, -0.242722, 0.193339, -0.111259, -0.152682, -0.048327, -0.102232, 0.409414, -0.594468, 0.219654, 0.219654, 0.219654, 0.371968, 0.1863, 0.15213, 0.132576]"
CC(=CC(=O)Nc1ccccc1)NCC[NH+]1CCOCC1,"[-0.420296, 0.384409, -0.538057, 0.587501, -0.675253, -0.446344, 0.2467, -0.217186, -0.086733, -0.143382, -0.086733, -0.217186, -0.350877, -0.009176, -0.074477, 0.00359, -0.093627, 0.034624, -0.337952, 0.034624, -0.093627, 0.137838, 0.137838, 0.137838, 0.148513, 0.354432, 0.123117, 0.106042, 0.104563, 0.106042, 0.123117, 0.345733, 0.087712, 0.087712, 0.132437, 0.132437, 0.332123, 0.134878, 0.134878, 0.090612, 0.090612, 0.090612, 0.090612, 0.134878, 0.134878]"
Oc1ccc(C2Oc3cc(O)ccc3C(O)C2O)cc1,"[-0.580952, 0.337048, -0.241657, -0.109027, -0.013756, 0.113503, -0.299112, 0.256949, -0.363501, 0.358791, -0.569377, -0.287725, -0.082478, -0.151247, 0.17479, -0.628056, 0.133014, -0.614111, -0.109027, -0.241657, 0.476531, 0.138354, 0.114458, 0.068534, 0.153148, 0.469264, 0.138224, 0.125976, 0.054326, 0.431649, 0.061775, 0.432536, 0.114458, 0.138354]"
CC(C)(C)OC(=O)N1Cc2snnc2C([NH3+])C1,"[-0.431352, 0.453456, -0.431352, -0.431352, -0.342121, 0.698499, -0.661202, -0.213965, -0.052015, -0.017446, 0.203243, -0.232032, -0.141091, 0.052573, 0.14334, -0.463222, -0.089495, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126286, 0.126286, 0.126499, 0.404959, 0.404959, 0.404959, 0.111818, 0.111818]"
CCOC(=O)n1c(=O)sc2cc(Br)ccc12,"[-0.363485, 0.125078, -0.274954, 0.730786, -0.609773, -0.24453, 0.489819, -0.518018, 0.003071, 0.000506, -0.16876, 0.113784, -0.131112, -0.131901, -0.147186, 0.149113, 0.123373, 0.123373, 0.123373, 0.081327, 0.081327, 0.165647, 0.140868, 0.138276]"
CC(Cn1cccn1)Nc1c(N)cccc1Cl,"[-0.399641, 0.182368, -0.119192, 0.199145, -0.081623, -0.247261, -0.000805, -0.431564, -0.439928, 0.067569, 0.209613, -0.706941, -0.226864, -0.108606, -0.207249, 0.054609, -0.107803, 0.116743, 0.116743, 0.116743, 0.030966, 0.10861, 0.10861, 0.152435, 0.147784, 0.12811, 0.284348, 0.346318, 0.346318, 0.125044, 0.111815, 0.123583]"
OC1(C(F)(F)F)CCN(c2ncncc2Br)C1,"[-0.623611, 0.183438, 0.689712, -0.244392, -0.244392, -0.244392, -0.234677, -0.009268, -0.163133, 0.333719, -0.429899, 0.277782, -0.453378, 0.11506, -0.073452, -0.073082, -0.099995, 0.465601, 0.130734, 0.130734, 0.07855, 0.07855, 0.09891, 0.125634, 0.092623, 0.092623]"
CN1CC2CCN(C(=O)C3CCCO3)CCC2S1(=O)=O,"[-0.211809, -0.28428, -0.073631, -0.004418, -0.163324, -0.019784, -0.153973, 0.470089, -0.676728, 0.098529, -0.166816, -0.153472, 0.078812, -0.341214, -0.018086, -0.161479, -0.169245, 1.171633, -0.658598, -0.658598, 0.11869, 0.11869, 0.11869, 0.094993, 0.094993, 0.081308, 0.102512, 0.102512, 0.085614, 0.085614, 0.081689, 0.088034, 0.088034, 0.085107, 0.085107, 0.057493, 0.057493, 0.087177, 0.087177, 0.107184, 0.107184, 0.161099]"
CCc1ccc(NC(=O)CCC2=C(C)NS(=O)(=O)N=C2C)cc1,"[-0.322485, -0.110817, 0.081584, -0.147089, -0.199376, 0.231417, -0.431357, 0.611534, -0.637063, -0.289182, -0.121524, -0.21841, 0.366976, -0.421341, -0.493018, 1.348425, -0.650374, -0.651751, -0.627621, 0.410955, -0.407727, -0.202438, -0.142766, 0.103341, 0.100574, 0.101012, 0.077593, 0.077853, 0.112407, 0.116691, 0.359776, 0.126, 0.127511, 0.087527, 0.08152, 0.157229, 0.156712, 0.159367, 0.396889, 0.141239, 0.153833, 0.151942, 0.127581, 0.106851]"
[NH3+]CC(CC(=O)[O-])c1csc(Br)c1,"[-0.429513, 0.017676, -0.000304, -0.295325, 0.735966, -0.819783, -0.844446, 0.06873, -0.239021, 0.088658, 0.005135, -0.0662, -0.223815, 0.389911, 0.389911, 0.389911, 0.099525, 0.099525, 0.092739, 0.109824, 0.109824, 0.162572, 0.158501]"
CCN(CC)S(=O)(=O)c1cc(C)c(C)c(N)c1OC,"[-0.35356, 0.034092, -0.302685, 0.034092, -0.35356, 1.171187, -0.649634, -0.649634, -0.2077, -0.177812, 0.109664, -0.3626, 0.027559, -0.357574, 0.13761, -0.678458, 0.14303, -0.264657, -0.129861, 0.111237, 0.111237, 0.111237, 0.078675, 0.078675, 0.078675, 0.078675, 0.111237, 0.111237, 0.111237, 0.106735, 0.121561, 0.121561, 0.121561, 0.125732, 0.125732, 0.125732, 0.34688, 0.34688, 0.102, 0.102, 0.102]"
CS(=O)(=O)N1CC=C(c2ccccc2Cl)CC1,"[-0.563207, 1.248129, -0.668271, -0.668271, -0.326852, 0.0048, -0.177531, 0.057983, 0.00314, -0.1268, -0.100528, -0.084719, -0.164775, 0.106042, -0.13688, -0.178463, -0.009441, 0.215556, 0.215556, 0.215556, 0.084763, 0.084763, 0.127227, 0.118111, 0.108708, 0.116272, 0.134715, 0.099851, 0.099851, 0.082359, 0.082359]"
CCC1([NH3+])CC(C)N(C(=O)OC(C)(C)C)C(C)C1,"[-0.332003, -0.171902, 0.303876, -0.505561, -0.277859, 0.199644, -0.392016, -0.322517, 0.704623, -0.675537, -0.339441, 0.454243, -0.432188, -0.432188, -0.432188, 0.199644, -0.392016, -0.277859, 0.110712, 0.110712, 0.110712, 0.096633, 0.096633, 0.397512, 0.397512, 0.397512, 0.1133, 0.1133, 0.051397, 0.118244, 0.118244, 0.118244, 0.126428, 0.126428, 0.126428, 0.126428, 0.126428, 0.126428, 0.126428, 0.126428, 0.126428, 0.051397, 0.118244, 0.118244, 0.118244, 0.1133, 0.1133]"
CC(=O)N1CC(CC(=O)[O-])c2cccc(Cl)c21,"[-0.493382, 0.622918, -0.677662, -0.177586, -0.047586, 0.011374, -0.313011, 0.744435, -0.8691, -0.801968, 0.020227, -0.140334, -0.086535, -0.167707, 0.067449, -0.106712, 0.066679, 0.158266, 0.158266, 0.158266, 0.089432, 0.089432, 0.082519, 0.118719, 0.118719, 0.122898, 0.118702, 0.133284]"
OCCC1[NH+](C(C)C)CC[NH+](Cc2c(C3CCCCC3)n[nH]c2)C1,"[-0.639254, 0.123299, -0.225623, 0.103101, -0.084515, 0.222082, -0.406655, -0.397079, -0.057762, -0.06951, -0.0008, -0.057486, -0.129352, 0.128698, -0.022166, -0.151547, -0.120748, -0.127043, -0.121342, -0.147615, -0.418449, -0.076493, -0.055451, -0.11234, 0.440686, 0.07127, 0.049757, 0.109629, 0.11118, 0.125364, 0.328424, 0.085666, 0.132269, 0.131674, 0.132123, 0.133157, 0.129393, 0.128799, 0.137957, 0.146894, 0.143452, 0.115637, 0.321911, 0.142211, 0.13466, 0.070885, 0.071738, 0.068049, 0.067581, 0.067978, 0.070877, 0.064724, 0.067401, 0.068533, 0.071316, 0.073586, 0.360673, 0.160216, 0.14413, 0.16425]"
[NH+]1=C2N(N=CN2)C(c2n(C)ccc2)C=C1c1ccc(C(C)(C)C)cc1,"[-0.379837, 0.461031, -0.000188, -0.297072, 0.167627, -0.314061, 0.110957, 0.02233, 0.075112, -0.236631, -0.107432, -0.238658, -0.243473, -0.288761, 0.191386, 0.017832, -0.126551, -0.130782, 0.059015, 0.229644, -0.383787, -0.383754, -0.382516, -0.142958, -0.129527, 0.391735, 0.188129, 0.418921, 0.111743, 0.117749, 0.136539, 0.099815, 0.129489, 0.135607, 0.130467, 0.157908, 0.111131, 0.107452, 0.108133, 0.107249, 0.113411, 0.111975, 0.108979, 0.107368, 0.108228, 0.112145, 0.106912, 0.112096, 0.117873]"
CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]o2)CC1,"[-0.433385, 0.45818, -0.433385, -0.433385, -0.35575, 0.693201, -0.677452, -0.23654, -0.013553, -0.173869, -0.043307, 0.281605, -0.445451, 0.571439, -0.686138, -0.300472, -0.106893, -0.173869, -0.013553, 0.125751, 0.125751, 0.125751, 0.125751, 0.125751, 0.125751, 0.125751, 0.125751, 0.125751, 0.080464, 0.080464, 0.096393, 0.096393, 0.097463, 0.209999, 0.375933, 0.096393, 0.096393, 0.080464, 0.080464]"
c1ccc(-c2nc(C3[NH2+]CCc4[nH]cnc43)cs2)cc1,"[-0.090638, -0.090791, -0.125161, 0.024437, 0.169389, -0.4139, 0.154678, 0.080135, -0.211857, 0.009713, -0.199603, 0.112444, -0.269596, 0.150683, -0.536106, 0.035256, -0.251341, 0.090902, -0.125161, -0.090791, 0.111708, 0.113643, 0.118265, 0.134168, 0.363973, 0.363973, 0.109789, 0.109789, 0.118344, 0.118344, 0.380565, 0.128456, 0.174383, 0.118265, 0.113643]"
[S+](O)(c1nc([S+](O)C)c2c(n1)n(-c1ccccc1)c(C)c2C)C,"[0.749295, -0.533275, 0.224585, -0.374629, 0.118903, 0.739646, -0.494026, -0.512554, -0.097564, 0.322936, -0.362619, -0.10447, 0.166521, -0.170231, -0.077532, -0.097042, -0.078237, -0.171823, 0.21598, -0.403424, -0.000921, -0.353964, -0.512039, 0.485198, 0.504782, 0.224688, 0.217219, 0.236033, 0.137538, 0.118169, 0.114507, 0.11762, 0.139886, 0.1545, 0.157457, 0.146207, 0.122735, 0.131195, 0.125767, 0.224505, 0.221709, 0.226769]"
CC(=O)n1c(=O)c2cc3ccccc3cc2c(=O)n1C(C)=O,"[-0.4943, 0.629907, -0.581835, -0.173272, 0.514073, -0.514263, -0.077354, -0.083988, 0.075285, -0.131709, -0.070942, -0.070942, -0.131709, 0.075285, -0.083988, -0.077354, 0.514073, -0.514263, -0.173272, 0.629907, -0.4943, -0.581835, 0.173413, 0.173413, 0.173413, 0.136018, 0.1303, 0.121842, 0.121842, 0.1303, 0.136018, 0.173413, 0.173413, 0.173413]"
CN(C(=O)C1CC1(Cl)Cl)c1nccs1,"[-0.208354, -0.125764, 0.54447, -0.571154, -0.218665, -0.294189, 0.258844, -0.138817, -0.131565, 0.275181, -0.463656, 0.042706, -0.241435, 0.057681, 0.128657, 0.128657, 0.128657, 0.189374, 0.16901, 0.16901, 0.122476, 0.178875]"
O(c1c(N)nc(N)nc1)Cc1ccc(OCc2ccccc2)cc1,"[-0.301044, 0.001128, 0.426883, -0.633363, -0.660471, 0.620189, -0.715106, -0.624058, 0.059555, 0.025553, 0.021089, -0.108526, -0.241772, 0.267362, -0.285263, 0.023597, 0.056123, -0.146166, -0.095352, -0.104673, -0.092101, -0.149381, -0.212485, -0.110356, 0.388656, 0.351641, 0.381332, 0.375699, 0.119733, 0.075679, 0.073484, 0.115243, 0.134422, 0.078855, 0.086762, 0.115791, 0.108998, 0.109204, 0.106437, 0.115152, 0.130631, 0.110915]"
CC(C)c1c(C(=O)[O-])nnn1Cc1csc(Br)c1,"[-0.362115, 0.078736, -0.361786, 0.093702, -0.062262, 0.69388, -0.828531, -0.785305, -0.326236, -0.199385, 0.129988, -0.082574, 0.088713, -0.242808, 0.098911, 0.005726, -0.06276, -0.216547, 0.112837, 0.112837, 0.112837, 0.080006, 0.112837, 0.112837, 0.112837, 0.125585, 0.125585, 0.168137, 0.164313]"
Nc1ncc(OC2CC2)cc1I,"[-0.806921, 0.392313, -0.449258, 0.006882, 0.231155, -0.260873, 0.163657, -0.265513, -0.265513, -0.203347, -0.043024, -0.060871, 0.345827, 0.345827, 0.119026, 0.084563, 0.128622, 0.128622, 0.128622, 0.128622, 0.151585]"
CCOC(CCNC(=O)N1CCOCC1C1CC1)C(C)C,"[-0.364195, 0.112024, -0.319474, 0.161825, -0.233871, 0.06169, -0.468737, 0.633916, -0.722913, -0.249158, -0.055983, 0.046832, -0.341496, 0.021288, 0.08335, -0.06387, -0.23879, -0.23879, 0.060536, -0.354379, -0.354379, 0.111109, 0.111109, 0.111109, 0.044575, 0.044575, 0.033736, 0.09335, 0.09335, 0.059277, 0.059277, 0.330072, 0.091777, 0.091777, 0.072009, 0.072009, 0.075559, 0.075559, 0.063332, 0.086701, 0.112294, 0.112294, 0.112294, 0.112294, 0.049675, 0.100911, 0.100911, 0.100911, 0.100911, 0.100911, 0.100911]"
CCN1C(=O)N(CC)C23CCCCC12N(CC)C(=O)N3CC,"[-0.358021, 0.056832, -0.291583, 0.606537, -0.687041, -0.291583, 0.056832, -0.358021, 0.243413, -0.217094, -0.111592, -0.111592, -0.217094, 0.243413, -0.291583, 0.056832, -0.358021, 0.606537, -0.687041, -0.291583, 0.056832, -0.358021, 0.113163, 0.113163, 0.113163, 0.077226, 0.077226, 0.077226, 0.077226, 0.113163, 0.113163, 0.113163, 0.106754, 0.106754, 0.074966, 0.074966, 0.074966, 0.074966, 0.106754, 0.106754, 0.077226, 0.077226, 0.113163, 0.113163, 0.113163, 0.077226, 0.077226, 0.113163, 0.113163, 0.113163]"
O[C@@]1(c2ccccc2)[C@@H]([NH2+]C(C)C)C[C@H]2[C@H](C1)CCCC2,"[-0.610547, 0.271078, -0.006299, -0.138266, -0.090695, -0.105334, -0.086676, -0.129863, 0.065665, -0.267598, 0.249258, -0.402382, -0.40016, -0.209627, 0.016012, -0.0032, -0.24318, -0.158735, -0.122576, -0.125277, -0.15949, 0.443818, 0.110556, 0.105735, 0.104807, 0.105091, 0.110916, 0.085387, 0.36358, 0.330639, 0.086557, 0.118997, 0.134467, 0.117399, 0.126586, 0.134946, 0.127424, 0.089948, 0.092551, 0.056465, 0.060356, 0.101402, 0.090562, 0.072442, 0.075549, 0.068021, 0.064846, 0.065738, 0.068157, 0.070067, 0.074883]"
S1C2=NCN(c3ccccc3)CN2C(=O)C1CC,"[-0.079144, 0.310149, -0.522573, 0.137396, -0.268537, 0.178901, -0.20427, -0.078528, -0.128792, -0.080211, -0.19747, 0.092635, -0.188693, 0.54767, -0.57765, -0.116896, -0.083967, -0.324092, 0.089208, 0.071885, 0.125181, 0.1075, 0.105661, 0.108878, 0.127619, 0.104746, 0.084979, 0.157707, 0.087074, 0.084521, 0.113399, 0.105472, 0.110244]"
CC(OC(=O)c1c(-n2cccc2)sc2c1CCCC2)C(N)=O,"[-0.395005, 0.120611, -0.291304, 0.639376, -0.597776, -0.229734, 0.091622, 0.016521, -0.091189, -0.199589, -0.199589, -0.091189, 0.022158, -0.012209, 0.040571, -0.155974, -0.116485, -0.11756, -0.147709, 0.602877, -0.694574, -0.692556, 0.135391, 0.135391, 0.135391, 0.099551, 0.134381, 0.140214, 0.140214, 0.134381, 0.083148, 0.083148, 0.074498, 0.074498, 0.076063, 0.076063, 0.09186, 0.09186, 0.396326, 0.396326]"
Cc1csc(C2(O)C(=O)N(Cc3ccccc3)CC2C(=O)[O-])n1,"[-0.392506, 0.292828, -0.299775, 0.080008, 0.110523, 0.198755, -0.61907, 0.437837, -0.622627, -0.133532, -0.055704, 0.068624, -0.14823, -0.092911, -0.103624, -0.092911, -0.14823, -0.038819, -0.215071, 0.715623, -0.779433, -0.743967, -0.449846, 0.132048, 0.132048, 0.132048, 0.190469, 0.386366, 0.099522, 0.099522, 0.110511, 0.1086, 0.10738, 0.1086, 0.110511, 0.086485, 0.086485, 0.141463]"
O=C1N[C@@H](C)[C@@H](CC)C(Cc2cc(C)ccc2)=C1N(CCO)C,"[-0.697606, 0.534996, -0.451255, 0.194008, -0.385733, -0.080977, -0.097839, -0.325171, 0.077646, -0.208759, 0.126027, -0.222256, 0.168387, -0.376802, -0.181222, -0.08643, -0.167493, -0.065255, -0.140063, -0.0823, 0.113146, -0.649979, -0.225303, 0.355669, 0.037662, 0.122254, 0.122254, 0.122254, 0.082331, 0.06822, 0.06822, 0.098175, 0.098175, 0.098175, 0.097137, 0.097137, 0.112628, 0.118163, 0.118163, 0.118163, 0.108558, 0.103535, 0.104109, 0.073844, 0.073844, 0.055632, 0.055632, 0.437021, 0.094427, 0.094427, 0.094427]"
Cc1cc(C2COCC[NH2+]2)c(Br)s1,"[-0.362, 0.114784, -0.238819, -0.014528, 0.082729, 0.001417, -0.333126, 0.038581, -0.046116, -0.209239, -0.063503, -0.02453, 0.047729, 0.134123, 0.134123, 0.134123, 0.161385, 0.137698, 0.083648, 0.083648, 0.085814, 0.085814, 0.127469, 0.127469, 0.355654, 0.355654]"
NS(=O)(=O)c1c(F)cc(F)c(F)c1Br,"[-0.85274, 1.304514, -0.656284, -0.656284, -0.283523, 0.350259, -0.123667, -0.326046, 0.261111, -0.113919, 0.122971, -0.112305, 0.030699, -0.01636, 0.421635, 0.421635, 0.228303]"
COc1ccc(C2=NC(C)(C)N(CC(=O)NC(C)C)C2=O)cc1,"[-0.131491, -0.231253, 0.28378, -0.228193, -0.075244, -0.005581, 0.145991, -0.463468, 0.422916, -0.425716, -0.425716, -0.210784, -0.151117, 0.565515, -0.667014, -0.42988, 0.270662, -0.393699, -0.393699, 0.461766, -0.612048, -0.075244, -0.228193, 0.10946, 0.10946, 0.10946, 0.136495, 0.110449, 0.13633, 0.13633, 0.13633, 0.13633, 0.13633, 0.13633, 0.135528, 0.135528, 0.348597, 0.047299, 0.115085, 0.115085, 0.115085, 0.115085, 0.115085, 0.115085, 0.110449, 0.136495]"
C[NH+](C)C(C)(C)COC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.246603, 0.015567, -0.246603, 0.279784, -0.430327, -0.430327, -0.031587, -0.254615, 0.549479, -0.551429, 0.156461, -0.55328, 0.016661, -0.133368, -0.089467, -0.102105, -0.089467, -0.133368, 0.016661, -0.133368, -0.089467, -0.102105, -0.089467, -0.133368, 0.148321, 0.148321, 0.148321, 0.336023, 0.148321, 0.148321, 0.148321, 0.140209, 0.140209, 0.140209, 0.140209, 0.140209, 0.140209, 0.114233, 0.114233, 0.410724, 0.112312, 0.108902, 0.107225, 0.108902, 0.112312, 0.112312, 0.108902, 0.107225, 0.108902, 0.112312]"
CC1CN(S(=O)(=O)N2CCOCC2C2CC2)C(C)CO1,"[-0.415048, 0.235445, -0.086326, -0.327899, 1.209634, -0.630591, -0.630591, -0.331675, -0.045687, 0.056931, -0.341135, 0.022904, 0.09004, -0.054631, -0.239195, -0.239195, 0.147876, -0.40291, 0.018453, -0.359583, 0.124456, 0.124456, 0.124456, 0.046966, 0.102332, 0.102332, 0.08887, 0.08887, 0.07723, 0.07723, 0.076713, 0.076713, 0.081026, 0.085712, 0.114129, 0.114129, 0.114129, 0.114129, 0.054043, 0.123277, 0.123277, 0.123277, 0.082716, 0.082716]"
Cc1cc(Sc2nccn2C)ccc1NC(=O)COC1(C)CCC1,"[-0.370827, 0.08404, -0.183794, 0.065173, -0.114586, 0.226744, -0.545423, -0.055215, -0.145428, 0.059001, -0.229535, -0.124107, -0.173205, 0.18783, -0.411985, 0.561842, -0.594356, -0.07503, -0.351034, 0.361348, -0.438217, -0.231701, -0.117321, -0.246691, 0.130594, 0.130468, 0.124181, 0.124746, 0.126632, 0.147822, 0.119155, 0.122461, 0.140542, 0.122641, 0.127607, 0.343061, 0.105548, 0.113905, 0.115967, 0.130515, 0.115776, 0.090991, 0.091911, 0.074423, 0.073725, 0.096429, 0.093376]"
COc1cc2c(cc1OC)C1=NCN(Cc3ccco3)C(=O)C1=N2,"[-0.136398, -0.177704, 0.165258, -0.262992, 0.177783, -0.066907, -0.186632, 0.155415, -0.207557, -0.129273, 0.202883, -0.338946, 0.084648, -0.144998, -0.099828, 0.18157, -0.24424, -0.204782, 0.021343, -0.179193, 0.469757, -0.654104, 0.070443, -0.371947, 0.105641, 0.105641, 0.105641, 0.158656, 0.147713, 0.105641, 0.105641, 0.105641, 0.119212, 0.119212, 0.1268, 0.1268, 0.164815, 0.14909, 0.13026]"
[O-]C(=O)/C(C#N)=C/c1c(C)n(CCC(C)C)c(C)c1,"[-0.823566, 0.699525, -0.816399, -0.198777, 0.382548, -0.618831, -0.005025, -0.068579, 0.180313, -0.39913, -0.049113, -0.026172, -0.193343, 0.126769, -0.364174, -0.361525, 0.183453, -0.390505, -0.328272, 0.112634, 0.135492, 0.135759, 0.147646, 0.088596, 0.08976, 0.083573, 0.081701, 0.043215, 0.104894, 0.104984, 0.101425, 0.104357, 0.101051, 0.100635, 0.126957, 0.144835, 0.124515, 0.138776]"
COc1cncc(C#N)c1I,"[-0.130474, -0.204669, 0.201581, 0.007412, -0.343338, 0.066928, -0.00898, 0.312057, -0.470534, -0.044911, 0.007051, 0.115782, 0.115782, 0.115782, 0.130853, 0.129679]"
O=C1C=C2[C@](C)([C@H]3O[C@]13[C@]1(CO)OC1)[C@@H](C)[C@H](O)CC2,"[-0.523687, 0.433357, -0.32027, 0.166805, 0.079392, -0.388858, 0.078315, -0.270827, 0.000311, 0.158715, 0.030838, -0.588534, -0.302329, -0.082953, -0.061668, -0.353296, 0.228278, -0.640953, -0.197544, -0.174857, 0.157292, 0.132376, 0.122897, 0.124669, 0.092885, 0.102205, 0.073105, 0.399809, 0.124612, 0.123444, 0.069811, 0.110241, 0.10874, 0.109843, 0.051106, 0.424503, 0.09356, 0.094273, 0.108939, 0.105454]"
OC1(Cn2ccnc2C2CC2)C2CC3CC(C2)CC1C3,"[-0.609833, 0.279262, -0.131243, -0.004777, -0.120783, -0.05436, -0.587206, 0.281753, -0.10117, -0.214271, -0.214271, -0.048831, -0.180605, 0.039501, -0.18913, 0.039501, -0.180605, -0.180605, -0.048831, -0.180605, 0.429914, 0.096775, 0.096775, 0.135695, 0.12266, 0.105418, 0.11844, 0.11844, 0.11844, 0.11844, 0.063904, 0.07268, 0.07268, 0.048759, 0.069672, 0.069672, 0.048759, 0.07268, 0.07268, 0.07268, 0.07268, 0.063904, 0.07268, 0.07268]"
CC(=O)N1CC(c2nc(C)cc(NCC3(C)CCCO3)n2)C1,"[-0.485259, 0.617499, -0.710149, -0.187937, -0.040831, -0.099951, 0.441062, -0.579802, 0.393655, -0.408822, -0.377673, 0.442447, -0.374398, -0.078646, 0.325114, -0.428065, -0.212171, -0.150235, 0.075332, -0.367934, -0.563329, -0.045289, 0.154122, 0.16018, 0.160041, 0.082517, 0.091442, 0.116003, 0.139758, 0.138449, 0.125005, 0.149785, 0.303439, 0.080413, 0.088438, 0.128979, 0.124653, 0.122776, 0.101174, 0.095, 0.079276, 0.087473, 0.049683, 0.061136, 0.080781, 0.094858]"
Nc1cc(Cl)c(N2CCCC2)c(Br)c1,"[-0.697372, 0.339853, -0.301195, 0.119697, -0.144456, 0.018966, -0.210541, -0.014186, -0.13532, -0.13532, -0.014186, 0.061261, -0.083938, -0.293773, 0.359137, 0.359137, 0.146381, 0.050687, 0.050687, 0.069793, 0.069793, 0.069793, 0.069793, 0.050687, 0.050687, 0.143935]"
N#Cc1ccc(S(=O)(=O)Nc2nccn3ccnc23)cc1,"[-0.473677, 0.313649, 0.071469, -0.093715, -0.057871, -0.099295, 1.21764, -0.607576, -0.607576, -0.53558, 0.35803, -0.464714, 0.026353, -0.104682, 0.101464, -0.138124, 0.007801, -0.495144, 0.157308, -0.057871, -0.093715, 0.161373, 0.152876, 0.368038, 0.116305, 0.157207, 0.17084, 0.134938, 0.152876, 0.161373]"
CCn1c(CC2CCN(C(=O)C3CCOC3)C2)nc2cccnc12,"[-0.355897, 0.0358, -0.124188, 0.358536, -0.25852, 0.04657, -0.175996, -0.019138, -0.138228, 0.499283, -0.687669, -0.117533, -0.178179, 0.080444, -0.369751, 0.064128, -0.053607, -0.577079, 0.119557, -0.103579, -0.163891, 0.095809, -0.456828, 0.242036, 0.116817, 0.116817, 0.116817, 0.090265, 0.090265, 0.124445, 0.124445, 0.06056, 0.092411, 0.092411, 0.077642, 0.077642, 0.09855, 0.098728, 0.098728, 0.060123, 0.060123, 0.061831, 0.061831, 0.082935, 0.082935, 0.134615, 0.126392, 0.090585]"
C=CCN1C(=[NH2+])[C@H](c2cccnc2)N=C1C(C)(C)C,"[-0.320922, -0.062016, -0.042382, -0.14944, 0.431363, -0.541547, 0.008545, 0.019564, -0.079955, -0.133839, 0.107003, -0.410978, 0.068619, -0.476019, 0.319732, 0.200687, -0.38389, -0.38389, -0.38389, 0.144801, 0.144801, 0.11128, 0.129844, 0.129844, 0.408674, 0.408674, 0.178143, 0.147626, 0.133951, 0.095511, 0.096799, 0.120367, 0.120367, 0.120367, 0.120367, 0.120367, 0.120367, 0.120367, 0.120367, 0.120367]"
s1c2nc(C(=O)OCC)[nH]c(=O)c2c(C)c1N,"[0.003485, 0.166685, -0.44072, 0.245203, 0.533864, -0.567605, -0.28075, 0.122188, -0.35962, -0.379083, 0.576292, -0.655395, -0.182604, -0.003288, -0.34173, 0.187238, -0.647384, 0.079454, 0.078715, 0.118425, 0.122478, 0.11927, 0.38417, 0.117538, 0.117404, 0.128867, 0.367419, 0.389483]"
CCCNC(=O)CCC1NC(=O)N(C(C)c2ccccc2)C1=O,"[-0.325544, -0.103966, 0.03175, -0.429326, 0.604761, -0.689655, -0.274921, -0.143023, 0.049441, -0.4697, 0.667313, -0.672804, -0.290903, 0.171801, -0.386197, 0.035603, -0.141851, -0.093943, -0.104541, -0.093943, -0.141851, 0.513867, -0.551916, 0.099856, 0.099856, 0.099856, 0.071522, 0.071522, 0.067675, 0.067675, 0.349215, 0.132324, 0.132324, 0.089721, 0.089721, 0.110363, 0.378629, 0.072098, 0.123308, 0.123308, 0.123308, 0.108656, 0.106721, 0.106514, 0.106721, 0.108656]"
S(=O)(=O)(CS(=O)(=O)CC(=O)NN)CC(=O)NN,"[1.252135, -0.651783, -0.651783, -0.539645, 1.252135, -0.651783, -0.651783, -0.470101, 0.590733, -0.688064, -0.229548, -0.576691, -0.470101, 0.590733, -0.688064, -0.229548, -0.576691, 0.265085, 0.265085, 0.225507, 0.225507, 0.33795, 0.320438, 0.320438, 0.225507, 0.225507, 0.33795, 0.320438, 0.320438]"
Nc1cc(C(=O)[O-])nc2c(Cl)ccc(C(F)(F)F)c12,"[-0.700237, 0.307941, -0.258222, 0.14727, 0.667274, -0.809183, -0.793818, -0.42417, 0.161571, 0.107601, -0.118734, -0.1457, -0.064061, -0.15573, 0.771385, -0.262988, -0.262988, -0.262988, -0.039275, 0.350582, 0.350582, 0.141958, 0.155428, 0.136499]"
COC(=O)c1ccc(CSc2ncc(C#N)cc2C#N)cc1,"[-0.122005, -0.238632, 0.600099, -0.619285, -0.08237, -0.083538, -0.142309, 0.133682, -0.191446, -0.031525, 0.193624, -0.330712, 0.119649, -0.017243, 0.32275, -0.490909, -0.044232, -0.036342, 0.316775, -0.462286, -0.139673, -0.075753, 0.1126, 0.106916, 0.115652, 0.121987, 0.131176, 0.130143, 0.129835, 0.142345, 0.186703, 0.127849, 0.116478]"
COCCOCCNC(=O)C1CCCC([NH3+])C1C,"[-0.128245, -0.317671, 0.042768, 0.040751, -0.342866, 0.035579, -0.007059, -0.391527, 0.559916, -0.678811, -0.131362, -0.146852, -0.121348, -0.196666, 0.159041, -0.473017, 0.005061, -0.373229, 0.093153, 0.093153, 0.093153, 0.064413, 0.064413, 0.063998, 0.063998, 0.072252, 0.072252, 0.079863, 0.079863, 0.334455, 0.098908, 0.083389, 0.083389, 0.077803, 0.077803, 0.097182, 0.097182, 0.07745, 0.395327, 0.395327, 0.395327, 0.061259, 0.116741, 0.116741, 0.116741]"
O=C([O-])CCC(NS(=O)(=O)C(F)(F)F)C(=O)[O-],"[-0.873896, 0.754639, -0.826988, -0.282675, -0.120986, 0.04299, -0.533863, 1.024161, -0.536216, -0.536216, 0.577904, -0.199083, -0.199083, -0.199083, 0.671683, -0.789829, -0.807366, 0.112241, 0.112241, 0.08611, 0.08611, 0.098231, 0.338979]"
CC(C[NH+](C)C)N(C(=O)c1ccccc1)c1ccccc1,"[-0.399691, 0.155152, -0.12583, 0.095428, -0.247001, -0.253073, -0.225732, 0.521935, -0.649863, -0.044673, -0.117339, -0.089123, -0.095655, -0.090302, -0.117834, 0.161537, -0.161278, -0.081507, -0.096561, -0.077514, -0.164556, 0.131895, 0.131895, 0.131895, 0.078579, 0.125156, 0.125156, 0.31824, 0.148571, 0.148571, 0.148571, 0.148571, 0.148571, 0.148571, 0.120908, 0.112453, 0.109687, 0.112453, 0.120908, 0.130721, 0.110581, 0.110225, 0.110581, 0.130721]"
C[NH2+]C[C@@H]1CC[C@H](COCC=Cc2ccccc2)O1,"[-0.205675, -0.138004, -0.084816, 0.188065, -0.194763, -0.176577, 0.17991, -0.02152, -0.325094, 0.072853, -0.131379, -0.159723, 0.098735, -0.149434, -0.096061, -0.109907, -0.096061, -0.149434, -0.387715, 0.134875, 0.134875, 0.134875, 0.366302, 0.366302, 0.110354, 0.110354, 0.063415, 0.09326, 0.09326, 0.092108, 0.092108, 0.051203, 0.07459, 0.07459, 0.067402, 0.067402, 0.111567, 0.115242, 0.109009, 0.105314, 0.103871, 0.105314, 0.109009]"
CN(c1ccccc1Br)S(=O)(=O)CC[NH3+],"[-0.199249, -0.297992, 0.132881, -0.148593, -0.082819, -0.067905, -0.130891, 0.036134, -0.095101, 1.193994, -0.638851, -0.649039, -0.368276, 0.07719, -0.442367, 0.117558, 0.117558, 0.117558, 0.142005, 0.115306, 0.119763, 0.133978, 0.19239, 0.19239, 0.108017, 0.108017, 0.405448, 0.405448, 0.405448]"
Oc1c(C=N[C@]23C[N@@H+]4C[N@H+](C2)CC[N@@H+](C4)C3)c2c(cc1)cccc2,"[-0.526675, 0.295371, -0.162018, 0.193709, -0.400976, 0.211411, -0.168683, 0.040265, -0.015791, 0.008651, -0.162436, -0.096053, -0.084744, 0.003114, -0.001988, -0.144251, 0.046674, 0.040972, -0.107421, -0.234614, -0.139902, -0.115161, -0.091386, -0.159814, 0.462653, 0.118615, 0.167456, 0.164958, 0.390358, 0.183524, 0.180247, 0.377053, 0.160947, 0.170284, 0.174175, 0.143509, 0.168383, 0.14763, 0.377222, 0.182616, 0.179121, 0.160339, 0.15536, 0.115513, 0.148641, 0.113358, 0.10619, 0.110206, 0.113386]"
COC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O,"[-0.127263, -0.259398, 0.649026, -0.601523, -0.356023, 0.266734, -0.41833, 0.136404, -0.428231, 0.124967, -0.149035, -0.113451, 0.147777, -0.132225, -0.147948, -0.083841, 0.424936, -0.643028, 0.116394, 0.116394, 0.116394, 0.158233, 0.158233, 0.158233, 0.46492, 0.139082, 0.146933, 0.135635]"
CC(C)(C)Cn1c(CC(=O)[O-])cc(=O)c2cccc(F)c12,"[-0.392247, 0.25237, -0.384241, -0.389829, -0.10747, -0.092224, 0.286144, -0.367709, 0.761832, -0.831015, -0.824491, -0.376997, 0.460275, -0.673058, -0.094783, -0.109453, -0.073283, -0.203836, 0.219026, -0.142335, 0.058865, 0.11113, 0.11113, 0.11113, 0.11113, 0.11113, 0.11113, 0.11113, 0.11113, 0.11113, 0.098842, 0.098842, 0.141526, 0.141526, 0.148916, 0.113119, 0.123638, 0.157884]"
Cn1c(C(=O)[O-])nc(Br)c1-c1cnoc1,"[-0.235095, 0.052346, 0.146662, 0.660041, -0.770205, -0.793922, -0.534358, 0.119344, -0.068553, 0.032797, -0.06344, 0.008076, -0.283586, -0.031172, 0.017519, 0.131455, 0.131455, 0.131455, 0.16797, 0.181213]"
Clc1c(OC)ccc(C(=O)Nc2cnc3c(c2)C[NH2+]CC3(C)C)c1,"[-0.116954, 0.043603, 0.216614, -0.218726, -0.128679, -0.212793, -0.080817, -0.076014, 0.562127, -0.623634, -0.398272, 0.211576, -0.006046, -0.382413, 0.140568, 0.008432, -0.18895, -0.038148, -0.171579, -0.06283, 0.148759, -0.37825, -0.391166, -0.162201, 0.118906, 0.109281, 0.109631, 0.141234, 0.125446, 0.355979, 0.103565, 0.160155, 0.126483, 0.133505, 0.375897, 0.349121, 0.118691, 0.111459, 0.120986, 0.10867, 0.116524, 0.119825, 0.122974, 0.121146, 0.156316]"
CCOC(=O)C(O)(c1ccc(C(C)(C)[NH3+])cc1)C(F)(F)F,"[-0.362701, 0.123014, -0.259644, 0.558785, -0.531001, 0.009653, -0.529743, 0.025748, -0.119242, -0.124266, 0.012668, 0.350836, -0.425497, -0.430814, -0.511839, -0.137802, -0.106261, 0.695673, -0.240346, -0.230202, -0.23417, 0.121217, 0.122807, 0.119818, 0.08384, 0.078492, 0.430582, 0.117428, 0.121443, 0.133897, 0.132498, 0.138761, 0.135046, 0.13921, 0.138333, 0.403449, 0.383945, 0.416359, 0.128585, 0.121443]"
[O-][N+](=O)c1c(N2C(=O)c3c(ccc(O)c3)C2=O)ccc(OC)c1,"[-0.3996, 0.601293, -0.408147, -0.003414, 0.147097, -0.277664, 0.533689, -0.510923, -0.044342, -0.122518, -0.033261, -0.236997, 0.368191, -0.538144, -0.193573, 0.516414, -0.516007, -0.119972, -0.192385, 0.280017, -0.222384, -0.137754, -0.232103, 0.138325, 0.163241, 0.484258, 0.158655, 0.143462, 0.152112, 0.111453, 0.111453, 0.111453, 0.168073]"
Fc1ccc(C2=Nn3c(nnc3C(F)F)SC2)c(F)c1,"[-0.156015, 0.342976, -0.248795, -0.049569, -0.133447, 0.2823, -0.278877, 0.090894, 0.188832, -0.345106, -0.317971, 0.129665, 0.389475, -0.204497, -0.214576, 0.028532, -0.251482, 0.312619, -0.149561, -0.36444, 0.156481, 0.140855, 0.090381, 0.180435, 0.180435, 0.200455]"
Nc1ccc2c(ccc(=O)n2C(C(=O)[O-])c2ccccc2)c1,"[-0.750988, 0.270843, -0.191213, -0.164359, 0.126115, 0.012479, -0.069663, -0.266457, 0.484787, -0.698027, -0.073225, -0.3335, 0.822489, -0.420431, -0.4172, 0.099522, -0.244335, -0.12994, -0.291931, -0.126619, -0.253183, -0.271378, 0.355503, 0.352645, 0.130555, 0.103383, 0.126017, 0.133274, 0.06632, 0.101196, 0.106355, 0.085903, 0.103711, 0.089944, 0.131407]"
S=C1N(C=C(C(=O)N)C(=O)N)C(=O)CC(=O)N1,"[-0.520767, 0.434479, -0.199325, 0.091112, -0.225345, 0.6269, -0.664859, -0.671356, 0.639919, -0.687924, -0.67908, 0.623383, -0.552114, -0.461473, 0.671742, -0.591058, -0.421027, 0.152696, 0.37644, 0.398108, 0.391717, 0.397154, 0.230511, 0.242732, 0.397435]"
O(C[C@H](c1ccccc1)[C@@H]1[N@H+](Cc2ccccc2)CCCC1)C,"[-0.291203, 0.026601, -0.110141, 0.080355, -0.147668, -0.088321, -0.115187, -0.085662, -0.161443, 0.107918, -0.032606, -0.101898, 0.068659, -0.149419, -0.092976, -0.098671, -0.093901, -0.146896, -0.044985, -0.137816, -0.118783, -0.188719, -0.132248, 0.062689, 0.066314, 0.090773, 0.114289, 0.105166, 0.107925, 0.105564, 0.113365, 0.108178, 0.316308, 0.137643, 0.127211, 0.132214, 0.108787, 0.108867, 0.109036, 0.120678, 0.119548, 0.105481, 0.09573, 0.07721, 0.077925, 0.084146, 0.088827, 0.09186, 0.089103, 0.101714, 0.088458]"
P([O-])([O-])(=O)C1OC(C)C(n2c(=O)nc(N)cc2)C=C1,"[1.298266, -1.016256, -1.016256, -1.01456, -0.053281, -0.31143, 0.208219, -0.399601, 0.061124, -0.137573, 0.635409, -0.659902, -0.656986, 0.529775, -0.635603, -0.363889, 0.102423, -0.198556, -0.114321, 0.050027, 0.032522, 0.120463, 0.120463, 0.120463, 0.090284, 0.359069, 0.359069, 0.15553, 0.114477, 0.112777, 0.107857]"
CC(NC(=O)OC(C)(C)C)c1noc(C2CCn3cncc3C2)n1,"[-0.375337, 0.163229, -0.509827, 0.75666, -0.672096, -0.38165, 0.457566, -0.43318, -0.43318, -0.43318, 0.306095, -0.316242, -0.083188, 0.416309, -0.060394, -0.178628, -0.024039, -0.007618, 0.084073, -0.551627, -0.109306, 0.113887, -0.192608, -0.537397, 0.130666, 0.130666, 0.130666, 0.088822, 0.358267, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.120897, 0.106189, 0.106189, 0.098493, 0.098493, 0.13727, 0.133195, 0.11439, 0.11439]"
S(c1no[n+]([O-])c1-c1ccccc1)CC[NH+](C)C,"[0.022184, 0.087441, -0.253117, -0.032775, 0.405609, -0.462949, -0.009225, 0.046265, -0.131473, -0.086328, -0.082981, -0.085353, -0.130981, -0.177299, -0.032235, 0.077025, -0.250605, -0.24232, 0.12166, 0.117952, 0.115502, 0.115265, 0.127314, 0.127558, 0.140998, 0.122555, 0.13287, 0.339074, 0.141814, 0.151415, 0.151292, 0.143806, 0.140702, 0.149339]"
O=C(Cn1nnc2cc3c(cc12)CCCC3)n1ccnc1,"[-0.50149, 0.55339, -0.218313, 0.099588, -0.137697, -0.336557, 0.121326, -0.198862, 0.063219, 0.089063, -0.228678, 0.06281, -0.163286, -0.12234, -0.124712, -0.159448, -0.095555, -0.092267, -0.007635, -0.461729, 0.149255, 0.18177, 0.18177, 0.13795, 0.13544, 0.089196, 0.089196, 0.07337, 0.07337, 0.07337, 0.07337, 0.085436, 0.085436, 0.156886, 0.139065, 0.134292]"
[S+]1(O)CC(O)C(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C1,"[0.731159, -0.526713, -0.365651, 0.216201, -0.589456, 0.107949, -0.566048, 0.11692, -0.599826, 0.20816, -0.642477, -0.290774, 0.279466, -0.630493, -0.280855, 0.196399, -0.642575, 0.112545, -0.602348, 0.202494, -0.607368, -0.365321, 0.500607, 0.195598, 0.167935, 0.052365, 0.444542, 0.080235, 0.427409, 0.041585, 0.40869, 0.067002, 0.427, 0.103405, 0.097321, 0.044455, 0.41417, 0.074471, 0.111605, 0.041577, 0.426423, 0.080193, 0.428943, 0.084921, 0.435732, 0.208843, 0.173585]"
CCOc1cc2c(c(Br)c1O)C(C)[NH2+]CC2,"[-0.3658, 0.121728, -0.242432, 0.153176, -0.28289, 0.075788, -0.072969, -0.042718, -0.090391, 0.17089, -0.510585, 0.171006, -0.402718, -0.225634, 0.00186, -0.185986, 0.117893, 0.117893, 0.117893, 0.069159, 0.069159, 0.13542, 0.442228, 0.087414, 0.129098, 0.129098, 0.129098, 0.376417, 0.376417, 0.105138, 0.105138, 0.110104, 0.110104]"
CC(Cn1cncn1)NC(=O)N1CCc2c1cccc2C(F)(F)F,"[-0.391965, 0.214215, -0.134139, 0.174376, 0.107226, -0.523605, 0.168906, -0.404755, -0.468741, 0.641579, -0.686675, -0.218316, -0.003111, -0.179475, 0.035942, 0.156365, -0.174799, -0.077422, -0.127277, -0.182612, 0.777053, -0.25326, -0.2604, -0.261001, 0.115538, 0.124954, 0.123156, 0.060744, 0.110963, 0.130532, 0.165563, 0.144348, 0.342997, 0.084336, 0.088913, 0.107638, 0.107029, 0.126749, 0.118418, 0.120015]"
CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC12)CC(=O)[O-],"[-0.360862, 0.105483, -0.162391, -0.180783, 0.127455, -0.38806, 0.038322, -0.37136, -0.146582, -0.187451, 0.056738, 0.076058, -0.615485, -0.032984, 0.09244, -0.630758, -0.18684, -0.102226, -0.156348, -0.05172, -0.323009, 0.750402, -0.849241, -0.864092, 0.104782, 0.104782, 0.104782, 0.044698, 0.070999, 0.070999, 0.073173, 0.073173, 0.105741, 0.105741, 0.105741, 0.044173, 0.104889, 0.104889, 0.104889, 0.072488, 0.072488, 0.080053, 0.080053, 0.057686, 0.057686, 0.411058, 0.062811, 0.062811, 0.42562, 0.090449, 0.078224, 0.078224, 0.072107, 0.072107, 0.054194, 0.105891, 0.105891]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@]4(CC(=NO)[C@](C)(C4)CC3)CC2)CCC1,"[-0.825461, 0.689029, -0.834916, 0.03312, -0.370013, -0.043623, 0.142568, -0.386823, -0.075506, 0.134369, -0.265821, 0.206485, -0.30838, -0.417701, 0.139858, -0.376987, -0.246453, -0.168378, -0.151584, -0.1808, -0.148449, -0.17807, -0.114933, -0.170032, 0.108026, 0.108226, 0.106524, 0.055063, 0.110022, 0.103472, 0.111742, 0.05248, 0.109881, 0.098079, 0.434988, 0.107605, 0.108365, 0.098905, 0.092088, 0.094244, 0.07928, 0.083026, 0.072854, 0.078177, 0.072854, 0.075375, 0.074359, 0.075385, 0.066596, 0.072049, 0.067173, 0.06104, 0.070968, 0.069655]"
[NH2+]([C@@H]1[C@@H]2[C@H]3[C@H]4[C@@H]2C[C@H]2[C@@H]1[C@@H]3C[C@@H]42)C[C@@]12[C@H]3[C@H]4[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@@H]41,"[-0.213849, 0.084036, -0.102923, -0.062185, -0.061669, -0.014165, -0.200547, -0.016648, -0.090363, -0.043307, -0.192775, -0.033722, -0.058049, 0.059382, -0.084321, -0.055161, -0.104603, -0.063646, -0.10744, -0.055217, -0.060607, 0.356561, 0.348711, 0.074531, 0.083643, 0.073741, 0.069367, 0.067344, 0.089864, 0.078322, 0.066938, 0.08546, 0.071749, 0.08517, 0.085046, 0.066847, 0.112307, 0.11448, 0.081098, 0.074349, 0.086722, 0.075913, 0.082172, 0.074013, 0.073434]"
FC(F)(F)c1cc(C2(C)OC(C([O-])=O)=CC2=O)ccc1,"[-0.257834, 0.767049, -0.2513, -0.262725, -0.12711, -0.125993, 0.042302, 0.201267, -0.408427, -0.249284, 0.21114, 0.665284, -0.777778, -0.769027, -0.377056, 0.431244, -0.539984, -0.111276, -0.073031, -0.098749, 0.117734, 0.142612, 0.145426, 0.142282, 0.193377, 0.118887, 0.120934, 0.130035]"
Cc1ncc(C[NH+]2CC3CCCC(C2)C3(O)c2cccnc2)cn1,"[-0.445139, 0.497498, -0.467889, 0.117944, -0.020095, -0.103706, 0.008205, -0.060785, -0.073184, -0.153767, -0.125157, -0.153767, -0.073184, -0.060785, 0.261909, -0.615583, -0.028188, -0.069604, -0.136628, 0.102764, -0.428343, 0.063014, 0.117944, -0.467889, 0.147465, 0.147465, 0.147465, 0.128221, 0.138984, 0.138984, 0.320788, 0.116624, 0.116624, 0.098064, 0.079616, 0.079616, 0.075696, 0.075696, 0.079616, 0.079616, 0.098064, 0.116624, 0.116624, 0.430888, 0.123689, 0.130287, 0.092794, 0.106691, 0.128221]"
Cc1cc2c(c(C3(CC(=O)[O-])CC3)c1C)NC(=O)C2,"[-0.361489, 0.07771, -0.212616, 0.020971, 0.114645, -0.096449, 0.154605, -0.327534, 0.755218, -0.833544, -0.85089, -0.261124, -0.261124, 0.058522, -0.363318, -0.39862, 0.630097, -0.693523, -0.317775, 0.113457, 0.113457, 0.113457, 0.119232, 0.108781, 0.108781, 0.118016, 0.118016, 0.118016, 0.118016, 0.117407, 0.117407, 0.117407, 0.351, 0.156894, 0.156894]"
O=S(=O)([O-])c1ccc2c3c(cccc13)S(=O)(=O)O2,"[-0.775525, 1.305526, -0.775525, -0.781536, -0.189978, -0.034657, -0.195402, 0.258956, -0.059076, -0.146644, -0.040021, -0.071609, -0.096014, 0.101611, 1.218064, -0.549369, -0.549369, -0.333566, 0.131583, 0.165515, 0.155696, 0.138643, 0.122697]"
Cc1oncc1C(=O)N1CC2(CC[NH+](C)C(C(=O)[O-])CO2)C1,"[-0.418959, 0.325732, -0.077489, -0.296707, 0.032238, -0.237243, 0.546771, -0.6705, -0.151612, -0.13435, 0.290844, -0.269612, -0.021887, 0.022435, -0.257933, -0.060147, 0.68092, -0.788162, -0.782129, 0.023659, -0.345346, -0.13435, 0.156747, 0.156747, 0.156747, 0.177794, 0.110937, 0.110937, 0.136563, 0.136563, 0.120705, 0.120705, 0.335379, 0.147377, 0.147377, 0.147377, 0.143535, 0.098234, 0.098234, 0.110937, 0.110937]"
S=C1S/C(=C\c2ccccc2)C(=O)N1CNc1[n-]nnn1,"[-0.375832, 0.189542, 0.041236, -0.122298, -0.05245, 0.094249, -0.139822, -0.090995, -0.095234, -0.091566, -0.138779, 0.524952, -0.515812, -0.127076, 0.135196, -0.460768, 0.4804, -0.493958, -0.250693, -0.258823, -0.485796, 0.15122, 0.115046, 0.114962, 0.111746, 0.11343, 0.122056, 0.078848, 0.092161, 0.334857]"
Clc1c(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cccc1,"[-0.109088, 0.116296, -0.033835, 0.183416, -0.244353, -0.13754, 0.041398, 0.510433, -0.53097, -0.218207, -0.046234, 0.069306, -0.148206, -0.092381, -0.101422, -0.09549, -0.144281, 0.549587, -0.522078, -0.233775, -0.110666, -0.096322, -0.064985, -0.159076, 0.148825, 0.112572, 0.112722, 0.110875, 0.109466, 0.108048, 0.11062, 0.108089, 0.174021, 0.134899, 0.120379, 0.123193, 0.144764]"
O=C(N=C(NCCCc1n[nH]cn1)N)C[C@H](c1ccccc1)C,"[-0.661516, 0.646971, -0.745152, 0.64494, -0.413599, 0.038311, -0.138929, -0.199467, 0.361495, -0.424199, -0.099989, 0.172279, -0.580421, -0.71769, -0.306736, 0.056129, 0.077079, -0.154566, -0.098773, -0.125944, -0.095034, -0.164668, -0.355073, 0.363902, 0.064261, 0.061792, 0.087908, 0.085762, 0.10717, 0.110777, 0.373045, 0.152014, 0.352647, 0.39237, 0.119834, 0.110745, 0.051343, 0.110312, 0.105018, 0.105816, 0.103295, 0.108462, 0.107885, 0.106506, 0.103689]"
Clc1ccc([N+]2=NCC3=C2C2=[N+](C=CC2)C3)cc1,"[-0.105301, 0.176002, -0.133711, -0.117817, 0.098016, 0.236092, -0.08352, -0.177014, 0.169709, -0.042193, 0.223705, 0.093629, -0.058376, -0.077304, -0.260297, -0.151759, -0.116621, -0.136375, 0.165379, 0.164287, 0.265991, 0.265991, 0.189745, 0.164536, 0.222204, 0.222204, 0.236567, 0.236567, 0.164287, 0.165379]"
CCCn1c(=O)c2c(c3ccccc13)OC(C)C(=O)N2,"[-0.321899, -0.099653, -0.030773, -0.126857, 0.453927, -0.652001, -0.062499, 0.172311, -0.081659, -0.103205, -0.116934, -0.06338, -0.192554, 0.161863, -0.217738, 0.127912, -0.397576, 0.541827, -0.659584, -0.349295, 0.104393, 0.104393, 0.104393, 0.076117, 0.076117, 0.091298, 0.091298, 0.119006, 0.115363, 0.115548, 0.127418, 0.107372, 0.135781, 0.135781, 0.135781, 0.377709]"
COC(=O)N1CCC(c2cc(OC(C)C)ns2)CC1,"[-0.116195, -0.282459, 0.67616, -0.706536, -0.20483, -0.014109, -0.18386, 0.010701, 0.061425, -0.33298, 0.45961, -0.28682, 0.304272, -0.407194, -0.407194, -0.57285, 0.122316, -0.18386, -0.014109, 0.108385, 0.108385, 0.108385, 0.083333, 0.083333, 0.095316, 0.095316, 0.084176, 0.171495, 0.044488, 0.123101, 0.123101, 0.123101, 0.123101, 0.123101, 0.123101, 0.095316, 0.095316, 0.083333, 0.083333]"
Cc1cc(C)c(C(=O)N2CCn3cccc3C2c2cccnc2)c(=O)[nH]1,"[-0.417879, 0.353689, -0.337249, 0.246072, -0.378695, -0.324753, 0.530588, -0.633924, -0.180814, -0.041354, -0.058368, 0.016874, -0.121711, -0.233746, -0.266824, 0.058262, 0.056429, 0.008057, -0.076045, -0.133686, 0.100825, -0.433416, 0.072412, 0.553143, -0.720924, -0.368382, 0.145274, 0.145274, 0.145274, 0.146902, 0.135401, 0.135401, 0.135401, 0.097078, 0.097078, 0.109545, 0.109545, 0.135366, 0.134803, 0.141834, 0.094637, 0.117441, 0.127442, 0.091377, 0.097713, 0.388637]"
O=C1OC2(Cc3ccccc31)C(=O)c1ccccc1C2=O,"[-0.609815, 0.626011, -0.305038, 0.089109, -0.257323, 0.137618, -0.154064, -0.047526, -0.104754, -0.066276, -0.148903, 0.394989, -0.4585, -0.047293, -0.06819, -0.054721, -0.054721, -0.06819, -0.047293, 0.394989, -0.4585, 0.14121, 0.14121, 0.132571, 0.120318, 0.121862, 0.121833, 0.132759, 0.131936, 0.131936, 0.132759]"
CC(O)Cn1ccc(-c2cccc(S(C)(=O)=O)c2)c1,"[-0.416771, 0.296359, -0.672484, -0.10784, 0.051545, -0.10427, -0.277529, -0.037925, 0.098729, -0.115796, -0.078857, -0.096097, -0.119132, 1.20849, -0.554279, -0.693568, -0.697251, -0.134136, -0.141825, 0.122364, 0.122364, 0.122364, 0.026678, 0.451143, 0.103143, 0.103143, 0.13201, 0.142667, 0.125315, 0.124593, 0.120615, 0.211234, 0.211234, 0.211234, 0.125991, 0.136545]"
COc1ccc(NC(=O)C(C)n2cccn2)cc1OC(F)F,"[-0.133351, -0.199821, 0.132485, -0.204371, -0.191357, 0.237381, -0.400854, 0.533791, -0.598409, 0.016484, -0.376492, 0.16627, -0.071011, -0.24642, 0.005384, -0.447413, -0.292759, 0.174793, -0.333968, 0.59207, -0.245767, -0.245767, 0.108365, 0.108365, 0.108365, 0.136323, 0.123138, 0.357471, 0.121761, 0.130525, 0.130525, 0.130525, 0.145683, 0.1494, 0.128445, 0.16933, 0.080883]"
C1=NC[NH+](Cc2ccc(-c3cccc(-c4cc[nH]n4)c3)cc2)C1,"[0.156469, -0.404305, 0.084959, -0.011492, -0.100747, 0.058042, -0.140239, -0.131109, 0.06146, 0.062287, -0.146171, -0.08745, -0.135309, 0.052442, 0.146716, -0.2929, -0.018209, -0.075646, -0.420945, -0.177448, -0.131109, -0.140239, -0.096885, 0.143768, 0.131842, 0.131842, 0.333741, 0.134584, 0.134584, 0.127664, 0.112558, 0.110929, 0.112653, 0.102312, 0.15195, 0.143412, 0.361436, 0.115341, 0.112558, 0.127664, 0.149496, 0.149496]"
CCOC(=O)C(C)(C)c1ccc(OC)cc1OC,"[-0.360612, 0.116418, -0.262177, 0.587856, -0.631197, 0.094122, -0.379158, -0.37978, -0.085806, -0.103238, -0.277513, 0.287876, -0.24774, -0.126862, -0.374177, 0.24927, -0.175512, -0.136696, 0.117288, 0.120102, 0.116538, 0.07345, 0.07331, 0.123847, 0.113719, 0.111333, 0.108717, 0.113324, 0.119242, 0.107896, 0.126963, 0.112395, 0.1016, 0.101766, 0.144916, 0.104042, 0.111702, 0.102775]"
COCC[NH+]1C(C)C[NH+](Cc2cnc(CC(C)C)s2)CC1C,"[-0.134711, -0.286351, 0.025677, -0.101356, -0.072192, 0.140919, -0.39362, -0.120386, 0.004678, -0.074501, -0.040862, -0.002028, -0.437752, 0.233398, -0.238893, 0.144276, -0.367611, -0.367611, 0.030516, -0.120386, 0.140919, -0.39362, 0.097438, 0.097438, 0.097438, 0.084284, 0.084284, 0.128907, 0.128907, 0.317646, 0.132297, 0.139404, 0.139404, 0.139404, 0.149507, 0.149507, 0.329749, 0.153636, 0.153636, 0.149619, 0.114473, 0.114473, 0.044731, 0.105966, 0.105966, 0.105966, 0.105966, 0.105966, 0.105966, 0.149507, 0.149507, 0.132297, 0.139404, 0.139404, 0.139404]"
COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)[O-])CCCC3,"[-0.135029, -0.192221, 0.193795, -0.233513, -0.090426, -0.093441, 0.132166, -0.143189, 0.589376, -0.644714, -0.241668, 0.163947, 0.036904, -0.297385, 0.105038, -0.378782, 0.685007, -0.803145, -0.835751, -0.135728, -0.123226, -0.120215, -0.170478, 0.116483, 0.108501, 0.108333, 0.141059, 0.126128, 0.063784, 0.122922, 0.11996, 0.130365, 0.086175, 0.088589, 0.076931, 0.078153, 0.076904, 0.077435, 0.105112, 0.105841]"
O=c1n(-c2ccccc2)nc2n1c1c(nc2NC(=O)CC)cccc1,"[-0.590012, 0.552304, 0.001287, 0.168127, -0.178762, -0.077702, -0.110783, -0.077702, -0.178762, -0.318427, 0.166708, -0.142427, 0.132608, 0.14768, -0.428103, 0.356268, -0.426363, 0.638003, -0.6049, -0.232831, -0.306806, -0.15083, -0.091911, -0.075431, -0.171935, 0.12257, 0.116449, 0.11076, 0.116449, 0.12257, 0.351636, 0.129896, 0.129896, 0.105614, 0.105614, 0.105614, 0.127277, 0.113539, 0.115666, 0.127151]"
CCc1cc(C(C)[NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)on1,"[-0.31398, -0.132522, 0.259876, -0.327674, 0.190379, 0.132467, -0.398297, -0.206922, -0.019154, -0.108903, -0.055209, -0.067995, -0.413678, 0.106062, 0.011937, -0.100098, -0.219955, 0.302891, -0.167778, -0.219955, -0.100098, -0.074768, -0.358959, 0.108469, 0.108469, 0.108469, 0.102742, 0.102742, 0.188106, 0.143565, 0.130714, 0.130714, 0.130714, 0.336209, 0.336209, 0.133047, 0.133047, 0.158462, 0.363907, 0.130595, 0.152781, 0.152781, 0.130595]"
Nc1ccccc1Sc1cn[nH]c(=O)c1Cl,"[-0.684258, 0.282153, -0.22589, -0.064331, -0.147893, -0.110238, -0.081076, -0.05895, 0.022439, -0.000572, -0.194642, -0.165664, 0.500005, -0.670247, -0.016601, -0.048425, 0.349118, 0.349118, 0.130527, 0.109107, 0.107621, 0.107553, 0.133914, 0.377232]"
Cc1cccc(S(=O)(=O)NCC2CCCC2O)c1Br,"[-0.379547, 0.133613, -0.109258, -0.079995, -0.075675, -0.162767, 1.199473, -0.656792, -0.632567, -0.553364, -0.001298, -0.046429, -0.151178, -0.106049, -0.199976, 0.261244, -0.675897, 0.043592, -0.06336, 0.134501, 0.12531, 0.128639, 0.13387, 0.129998, 0.138457, 0.338374, 0.079064, 0.055168, 0.076897, 0.082443, 0.070535, 0.068242, 0.066223, 0.088359, 0.078626, 0.027101, 0.434423]"
Cn1c(C(F)(F)F)nn(CCNC(=O)Cn2ncnn2)c1=O,"[-0.217769, -0.06913, 0.040414, 0.744823, -0.234001, -0.234001, -0.234001, -0.31564, 0.03213, -0.06462, 0.017544, -0.396297, 0.587247, -0.669759, -0.238861, 0.298309, -0.338816, 0.141949, -0.307925, -0.158197, 0.533914, -0.649058, 0.136634, 0.136634, 0.136634, 0.122466, 0.122466, 0.079894, 0.079894, 0.368522, 0.184051, 0.184051, 0.180497]"
CC1CN(S(=O)(=O)N(C)C)C(C(C)C)C[NH2+]1,"[-0.396628, 0.182912, -0.083556, -0.334716, 1.202952, -0.621043, -0.621043, -0.227513, -0.215253, -0.215253, 0.080372, 0.064816, -0.375835, -0.375835, -0.059781, -0.199374, 0.134586, 0.134586, 0.134586, 0.091291, 0.105343, 0.105343, 0.116659, 0.116659, 0.116659, 0.116659, 0.116659, 0.116659, 0.074835, 0.057027, 0.113585, 0.113585, 0.113585, 0.113585, 0.113585, 0.113585, 0.137644, 0.137644, 0.350215, 0.350215]"
COc1ccc(-c2cc(C(N)=[NH2+])c(C(C)(C)C)o2)c(OC)c1,"[-0.128797, -0.239994, 0.295677, -0.277858, -0.075316, -0.130651, 0.199919, -0.282909, -0.181096, 0.601639, -0.621535, -0.615524, 0.161378, 0.210456, -0.381762, -0.381762, -0.381762, -0.176498, 0.255388, -0.195465, -0.13592, -0.368849, 0.107006, 0.107006, 0.107006, 0.130495, 0.117837, 0.16078, 0.407238, 0.407238, 0.404452, 0.404452, 0.113477, 0.113477, 0.113477, 0.113477, 0.113477, 0.113477, 0.113477, 0.113477, 0.113477, 0.109775, 0.109775, 0.109775, 0.147117]"
CCOc1ccccc1-n1nncc1SCC(=O)NC(C)C,"[-0.358778, 0.121418, -0.244475, 0.208075, -0.228457, -0.048064, -0.117504, -0.13617, 0.00468, 0.127988, -0.198282, -0.290306, -0.081223, 0.044656, -0.012591, -0.301018, 0.608605, -0.702364, -0.44596, 0.257635, -0.39047, -0.39047, 0.116359, 0.116359, 0.116359, 0.066764, 0.066764, 0.134703, 0.116919, 0.116227, 0.138211, 0.170113, 0.162144, 0.162144, 0.355252, 0.057379, 0.112896, 0.112896, 0.112896, 0.112896, 0.112896, 0.112896]"
Cc1ccc(-n2nc(C(=O)N3CCOCC3)c(=N)s2)cc1,"[-0.380286, 0.166088, -0.141929, -0.157886, 0.114795, 0.001341, -0.20575, -0.003343, 0.495041, -0.650556, -0.142224, -0.063121, 0.050449, -0.353746, 0.050449, -0.063121, 0.253777, -0.643174, 0.005228, -0.157886, -0.141929, 0.122433, 0.122433, 0.122433, 0.119688, 0.130112, 0.102259, 0.102259, 0.077199, 0.077199, 0.077199, 0.077199, 0.102259, 0.102259, 0.383054, 0.130112, 0.119688]"
COc1nc2ccccc2n2nc(C(=O)N(C)Cc3ccccn3)nc12,"[-0.132801, -0.195164, 0.359831, -0.462705, 0.175405, -0.153158, -0.083813, -0.076896, -0.149666, 0.06995, 0.16015, -0.345351, 0.225825, 0.454938, -0.616749, -0.064211, -0.233497, -0.106927, 0.247937, -0.183137, -0.022325, -0.15153, 0.109886, -0.452512, -0.462307, 0.162802, 0.116436, 0.116436, 0.116436, 0.131809, 0.121631, 0.124271, 0.129212, 0.125402, 0.125402, 0.125402, 0.111688, 0.111688, 0.124206, 0.124378, 0.129262, 0.092363]"
Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NCC1CCCO1,"[-0.613434, 0.262501, 0.041593, -0.103523, -0.183819, 0.125791, -0.144439, -0.148933, -0.186342, 0.599081, -0.575351, -0.26272, -0.081769, 0.567926, -0.674914, -0.395258, -0.049407, 0.189026, -0.188432, -0.150921, 0.075514, -0.37427, 0.360757, 0.346607, 0.162061, 0.129028, 0.119601, 0.127524, 0.344286, 0.089136, 0.089771, 0.046087, 0.090289, 0.093057, 0.082457, 0.083266, 0.046083, 0.062089]"
O=C1C(O)=C2C3=C(C(C)(C)OC3=C1C)C(=O)C=C2C,"[-0.523441, 0.329882, 0.253106, -0.396245, -0.132112, -0.03354, -0.119008, 0.385684, -0.428217, -0.424204, -0.249602, 0.231609, -0.113856, -0.330738, 0.467673, -0.624591, -0.330306, 0.227592, -0.382302, 0.458823, 0.138313, 0.140832, 0.139477, 0.139186, 0.139872, 0.136545, 0.120642, 0.120608, 0.125964, 0.137142, 0.126467, 0.133863, 0.134882]"
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2c1CCCC2,"[-0.665501, 0.579688, -0.469808, 0.671709, -0.680714, -0.230578, 0.240969, -0.362619, 0.135104, 0.074142, -0.633619, 0.135104, -0.605081, 0.12999, -0.62529, 0.237535, -0.198035, -0.124319, -0.124393, -0.108766, -0.211453, 0.399731, 0.071333, 0.067177, 0.063137, 0.063137, 0.43959, 0.067177, 0.441434, 0.08578, 0.44812, 0.082652, 0.082652, 0.077285, 0.077285, 0.078683, 0.078683, 0.106041, 0.106041]"
COC(=O)C1[NH2+]CC(C)(C)c2c(Br)cccc21,"[-0.128672, -0.219617, 0.58156, -0.550583, -0.042324, -0.190348, -0.082844, 0.189639, -0.395296, -0.395296, -0.033905, 0.071412, -0.104503, -0.142808, -0.070366, -0.133363, 0.014965, 0.118915, 0.118915, 0.118915, 0.182405, 0.375119, 0.375119, 0.12067, 0.12067, 0.120598, 0.120598, 0.120598, 0.120598, 0.120598, 0.120598, 0.128899, 0.122905, 0.126228]"
O=C(Nc1ccc(F)c(Cl)c1)c1nccnc1CO,"[-0.569047, 0.516562, -0.389427, 0.250724, -0.172006, -0.196717, 0.217116, -0.150093, 0.043447, -0.105329, -0.23979, 0.019755, -0.280872, 0.049809, 0.081209, -0.358319, 0.210814, 0.061578, -0.635908, 0.333416, 0.126776, 0.1601, 0.176776, 0.120421, 0.117952, 0.081657, 0.081657, 0.447741]"
[NH3+]C(c1c(F)cccc1Br)C(F)(F)F,"[-0.431836, -0.023925, -0.138147, 0.279918, -0.14138, -0.22233, -0.019145, -0.159192, 0.086086, -0.07289, 0.731387, -0.237669, -0.237669, -0.237669, 0.400927, 0.400927, 0.400927, 0.181977, 0.164116, 0.134215, 0.141374]"
O=C1O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]2[C@@H]1C[NH+]1CC1,"[-0.595196, 0.631454, -0.324962, 0.148574, 0.013791, -0.368468, 0.291109, -0.421823, -0.197061, -0.092651, -0.219421, 0.124729, -0.378454, -0.170624, -0.140234, -0.041165, -0.170327, -0.04945, 0.014004, -0.117704, -0.123242, 0.078904, 0.096368, 0.127794, 0.131761, 0.12946, 0.076806, 0.104378, 0.078318, 0.075962, 0.092631, 0.11337, 0.114204, 0.114384, 0.084459, 0.074796, 0.07631, 0.08551, 0.093684, 0.165958, 0.126474, 0.143751, 0.356072, 0.15995, 0.158008, 0.168716, 0.159095]"
[NH3+]Cc1cnc(-c2cccc(Br)c2)nc1,"[-0.44589, 0.006528, -0.023974, 0.103859, -0.418014, 0.384173, 0.008908, -0.105847, -0.070076, -0.128817, 0.114492, -0.135308, -0.153625, -0.418014, 0.103859, 0.401549, 0.401549, 0.401549, 0.12129, 0.12129, 0.12614, 0.101431, 0.126388, 0.135538, 0.114882, 0.12614]"
Fc1ccc(C2(c3ccc(F)cc3)N=C(c3nnccc3)NC2)cc1,"[-0.175721, 0.289984, -0.23122, -0.108339, 0.021982, 0.186789, 0.021982, -0.108339, -0.23122, 0.289984, -0.175721, -0.23122, -0.108339, -0.485164, 0.330284, 0.142813, -0.237831, -0.258207, 0.079139, -0.069768, -0.079982, -0.436271, -0.037573, -0.108339, -0.23122, 0.146026, 0.113569, 0.113569, 0.146026, 0.146026, 0.113569, 0.126719, 0.150511, 0.145021, 0.326382, 0.082253, 0.082253, 0.113569, 0.146026]"
Cc1nc(C(=O)N2CCOCC2(C)C)nn1-c1ccccc1C(C)C,"[-0.426881, 0.381161, -0.55576, 0.204902, 0.477136, -0.613756, -0.185472, -0.071251, 0.053282, -0.336645, -0.020459, 0.294143, -0.415781, -0.415781, -0.381792, 0.064208, 0.071348, -0.153569, -0.088087, -0.083492, -0.132002, 0.0209, 0.092153, -0.359523, -0.359523, 0.157953, 0.157953, 0.157953, 0.105028, 0.105028, 0.072746, 0.072746, 0.086061, 0.086061, 0.125932, 0.125932, 0.125932, 0.125932, 0.125932, 0.125932, 0.13319, 0.113794, 0.114439, 0.118685, 0.051477, 0.108639, 0.108639, 0.108639, 0.108639, 0.108639, 0.108639]"
CC(C)(C)n1ncc(Br)c1CC([NH3+])C(=O)[O-],"[-0.417459, 0.340805, -0.417459, -0.417459, 0.077443, -0.344846, -0.070447, -0.06945, -0.067912, 0.09658, -0.236359, 0.076456, -0.451356, 0.661924, -0.785379, -0.784802, 0.126999, 0.126999, 0.126999, 0.126999, 0.126999, 0.126999, 0.126999, 0.126999, 0.126999, 0.149125, 0.122546, 0.122546, 0.094201, 0.39277, 0.39277, 0.39277]"
CCNc1oc(C2CC2c2ccccc2)nc1C#N,"[-0.354822, 0.086074, -0.35913, 0.367344, -0.241471, 0.397514, -0.142137, -0.241251, -0.050835, 0.091055, -0.153204, -0.097451, -0.115094, -0.097451, -0.153204, -0.481289, -0.086566, 0.342962, -0.592206, 0.117292, 0.117292, 0.117292, 0.06999, 0.06999, 0.360748, 0.129458, 0.129126, 0.129126, 0.102655, 0.109857, 0.105675, 0.107128, 0.105675, 0.109857]"
Cc1cc(OS(C)(=O)=O)nc2c1cnn2C(C)C,"[-0.376787, 0.24166, -0.35568, 0.478064, -0.424062, 1.369229, -0.591687, -0.618869, -0.618869, -0.545594, 0.281337, -0.150472, -0.022034, -0.342242, 0.026861, 0.211428, -0.385041, -0.385041, 0.135332, 0.135332, 0.135332, 0.151537, 0.244858, 0.244858, 0.244858, 0.136849, 0.063539, 0.119219, 0.119219, 0.119219, 0.119219, 0.119219, 0.119219]"
COC(C)(C)C(=O)N1CCC2(O)CC[NH+](Cc3ncc[nH]3)CC2C1,"[-0.122892, -0.33734, 0.285234, -0.434335, -0.434335, 0.44386, -0.649369, -0.140425, -0.030208, -0.260113, 0.335717, -0.618625, -0.26925, -0.026778, 0.004503, -0.144264, 0.296584, -0.530904, -0.046039, -0.059839, -0.268147, -0.052064, -0.112865, -0.041912, 0.095847, 0.095847, 0.095847, 0.13644, 0.13644, 0.13644, 0.13644, 0.13644, 0.13644, 0.086814, 0.086814, 0.110156, 0.110156, 0.433209, 0.122711, 0.122711, 0.107834, 0.107834, 0.336094, 0.154527, 0.154527, 0.125194, 0.139496, 0.384812, 0.120277, 0.120277, 0.10393, 0.090125, 0.090125]"
NC(=O)c1c(Br)cc(F)c(F)c1F,"[-0.673763, 0.647634, -0.699397, -0.213544, 0.126934, -0.083581, -0.262442, 0.231338, -0.118712, 0.059686, -0.099604, 0.203045, -0.10812, 0.400629, 0.400629, 0.189268]"
O=c1n(C)c(C(=O)c2cc(C#N)cc(C)c2)c(C(C)C)c(=O)[nH]1,"[-0.677301, 0.6614, -0.091621, -0.22543, 0.062852, 0.392318, -0.444114, -0.04097, -0.097376, 0.049426, 0.324568, -0.499022, -0.135689, 0.180068, -0.381258, -0.129877, -0.18844, 0.124782, -0.362046, -0.362046, 0.579791, -0.610734, -0.467777, 0.134489, 0.134489, 0.134489, 0.145947, 0.151079, 0.131692, 0.131692, 0.131692, 0.135537, 0.054039, 0.109158, 0.109158, 0.109158, 0.109158, 0.109158, 0.109158, 0.398406]"
O=[N+]([O-])c1c(/C=C2/C(=O)C(C)(C)OC2(C)C)cccc1,"[-0.390403, 0.596438, -0.423147, 0.000949, 0.085632, -0.034373, -0.147193, 0.403043, -0.524109, 0.284105, -0.415926, -0.415926, -0.399571, 0.371096, -0.42503, -0.42503, -0.13234, -0.037207, -0.082761, -0.103566, 0.134842, 0.13071, 0.13071, 0.13071, 0.13071, 0.13071, 0.13071, 0.124226, 0.124226, 0.124226, 0.124226, 0.124226, 0.124226, 0.142893, 0.130905, 0.13261, 0.144456]"
CSc1cc(NC(=O)NCC(C)c2nccs2)ccn1,"[-0.342873, -0.097472, 0.234562, -0.309611, 0.321342, -0.450935, 0.70483, -0.671199, -0.476364, -0.000402, 0.001106, -0.36179, 0.185908, -0.453116, 0.041211, -0.224216, 0.062942, -0.279695, 0.12198, -0.456495, 0.142695, 0.142695, 0.142695, 0.165231, 0.370441, 0.358288, 0.070342, 0.070342, 0.09486, 0.120251, 0.120251, 0.120251, 0.123536, 0.182309, 0.133259, 0.09284]"
CCc1c(C(=O)[O-])cnc2c1c(=O)n(C)c(=O)n2C,"[-0.311459, -0.132033, 0.177863, -0.173473, 0.710759, -0.806443, -0.812522, 0.134739, -0.423356, 0.338641, -0.240934, 0.526295, -0.561967, -0.180659, -0.206549, 0.609144, -0.647668, -0.151512, -0.202039, 0.105505, 0.105505, 0.105505, 0.091939, 0.091939, 0.108422, 0.125555, 0.125555, 0.125555, 0.122564, 0.122564, 0.122564]"
COC(c1ccccc1)c1nnc2ccc(N)cn12,"[-0.12704, -0.301353, 0.090391, 0.03581, -0.142734, -0.091649, -0.106813, -0.091649, -0.142734, 0.175029, -0.341293, -0.443406, 0.272316, -0.165884, -0.16167, 0.270685, -0.688313, -0.174612, 0.004395, 0.093382, 0.093382, 0.093382, 0.097144, 0.110563, 0.10787, 0.107877, 0.10787, 0.110563, 0.156868, 0.152248, 0.371777, 0.371777, 0.155823]"
CCOC(=O)C1CC[NH+](Cc2c(C)cc(C)cc2O)CC1,"[-0.365445, 0.121846, -0.298938, 0.627568, -0.620365, -0.117432, -0.159009, -0.037778, -0.005744, -0.065607, -0.157184, 0.147826, -0.379419, -0.276783, 0.203964, -0.369977, -0.334275, 0.304201, -0.532911, -0.037778, -0.159009, 0.119276, 0.119276, 0.119276, 0.072735, 0.072735, 0.108637, 0.103454, 0.103454, 0.117905, 0.117905, 0.304489, 0.122679, 0.122679, 0.126889, 0.126889, 0.126889, 0.112411, 0.119778, 0.119778, 0.119778, 0.142906, 0.469708, 0.117905, 0.117905, 0.103454, 0.103454]"
N#CC1c2ccccc2C=CN1C(=O)C1CCCCC1,"[-0.491862, 0.312492, 0.05419, -0.000115, -0.134792, -0.098268, -0.092947, -0.138114, 0.07757, -0.228749, -0.005378, -0.137355, 0.519849, -0.602737, -0.101584, -0.139778, -0.115139, -0.127324, -0.11762, -0.135481, 0.148122, 0.12865, 0.112609, 0.112825, 0.119778, 0.136539, 0.131959, 0.103593, 0.074638, 0.074638, 0.068754, 0.068754, 0.067749, 0.067749, 0.068754, 0.068754, 0.074638, 0.074638]"
Cc1c(Sc2nnnn2C(C)(C)C)c(=O)[nH]c2ccccc12,"[-0.384525, 0.186196, -0.1839, 0.020406, 0.204067, -0.350583, -0.132752, -0.136804, 0.055579, 0.352594, -0.417778, -0.417778, -0.417778, 0.534538, -0.656035, -0.364452, 0.230123, -0.208679, -0.053363, -0.121605, -0.105443, -0.068406, 0.13762, 0.13762, 0.13762, 0.12785, 0.12785, 0.12785, 0.12785, 0.12785, 0.12785, 0.12785, 0.12785, 0.12785, 0.375315, 0.145819, 0.1177, 0.114412, 0.119624]"
Nc1ccc(S(=O)(=O)c2ccc(N)cc2O)cc1,"[-0.680688, 0.336803, -0.231859, -0.062484, -0.176422, 1.123349, -0.71104, -0.716612, -0.314409, -0.038935, -0.277667, 0.370149, -0.666443, -0.409048, 0.375631, -0.519037, -0.054598, -0.237862, 0.373545, 0.373545, 0.138241, 0.115251, 0.11396, 0.13451, 0.375592, 0.375592, 0.171776, 0.465669, 0.115251, 0.138241]"
O1c2c(cc3c4c2-c2c(cccc2)C[C@H]4[N@@+](O)(C)CC3)OC1,"[-0.244281, 0.110025, 0.166534, -0.259241, 0.064728, -0.070534, -0.063539, 0.023766, 0.080098, -0.155073, -0.092579, -0.106129, -0.132986, -0.232235, 0.057182, 0.342172, -0.454651, -0.329639, -0.108408, -0.180719, -0.272511, 0.224683, 0.153318, 0.118532, 0.105598, 0.110235, 0.10638, 0.120931, 0.114261, 0.120824, 0.461489, 0.175115, 0.171678, 0.176011, 0.142521, 0.153773, 0.123245, 0.099938, 0.086234, 0.093253]"
CCCC(C)([NH3+])C(=O)N1CCC(CC)(C(=O)[O-])CC1,"[-0.321783, -0.068748, -0.211603, 0.246861, -0.43212, -0.489728, 0.418573, -0.622459, -0.126489, -0.024774, -0.183859, 0.010256, -0.110975, -0.32467, 0.682013, -0.83291, -0.822656, -0.183859, -0.024774, 0.10121, 0.10121, 0.10121, 0.069473, 0.069473, 0.098111, 0.098111, 0.144325, 0.144325, 0.144325, 0.397802, 0.397802, 0.397802, 0.083021, 0.083021, 0.091193, 0.091193, 0.074831, 0.074831, 0.104002, 0.104002, 0.104002, 0.091193, 0.091193, 0.083021, 0.083021]"
COCCOC(=O)CN1CC(C)N(C)c2ccc(N)cc21,"[-0.13058, -0.312705, 0.025927, 0.033486, -0.29326, 0.631036, -0.587377, -0.178303, -0.113886, -0.085666, 0.144214, -0.388689, -0.216601, -0.222433, 0.05012, -0.194254, -0.28201, 0.283498, -0.741015, -0.35272, 0.115392, 0.089104, 0.08865, 0.105645, 0.075619, 0.072412, 0.100888, 0.085291, 0.128955, 0.119294, 0.070563, 0.0889, 0.061313, 0.121719, 0.116414, 0.110229, 0.113364, 0.091473, 0.105614, 0.121004, 0.127312, 0.343645, 0.355184, 0.123234]"
O=C(NN=C1[C@H](NNC(=O)N)[C@H](C)C[C@H](CC)C1)N,"[-0.694479, 0.72826, -0.336505, -0.220623, 0.186388, 0.028908, -0.356048, -0.413254, 0.738493, -0.740602, -0.735139, 0.047049, -0.365179, -0.189902, 0.039362, -0.107528, -0.323629, -0.237346, -0.760567, 0.342253, 0.068894, 0.279485, 0.250515, 0.337814, 0.39317, 0.053096, 0.104904, 0.114126, 0.115743, 0.077309, 0.079815, 0.052805, 0.06598, 0.067906, 0.098203, 0.098888, 0.098756, 0.108172, 0.109461, 0.392244, 0.402801]"
CC(C)c1sc(N)nc1-c1ccc2ncccc2c1,"[-0.363656, 0.118823, -0.363656, -0.099752, -0.047939, 0.41045, -0.666535, -0.609243, 0.12464, 0.059079, -0.103497, -0.167621, 0.20996, -0.470055, 0.129874, -0.148046, -0.076647, 0.033691, -0.171064, 0.107525, 0.107525, 0.107525, 0.060976, 0.107525, 0.107525, 0.107525, 0.394058, 0.394058, 0.116567, 0.121376, 0.090992, 0.126146, 0.130689, 0.121178]"
O=C([O-])C1(S(=O)(=O)c2ccccc2Cl)CCOCC1,"[-0.76206, 0.68132, -0.782584, -0.11432, 1.083574, -0.647462, -0.647462, -0.175942, -0.064281, -0.090728, -0.032637, -0.151632, 0.15849, -0.087237, -0.2109, 0.086659, -0.363431, 0.086659, -0.2109, 0.138011, 0.130668, 0.132812, 0.150278, 0.108787, 0.108787, 0.06449, 0.06449, 0.06449, 0.06449, 0.108787, 0.108787]"
CCC(C#N)S(=O)(=O)N(C)c1ccc(C)c(N(C)C)c1,"[-0.324864, -0.081138, -0.197451, 0.361044, -0.477988, 1.150224, -0.596961, -0.596961, -0.290966, -0.211771, 0.176129, -0.17393, -0.137766, 0.091603, -0.367583, 0.127868, -0.18148, -0.226967, -0.226967, -0.250946, 0.114802, 0.114802, 0.114802, 0.098971, 0.098971, 0.203762, 0.122117, 0.122117, 0.122117, 0.126004, 0.115999, 0.120653, 0.120653, 0.120653, 0.098622, 0.098622, 0.098622, 0.098622, 0.098622, 0.098622, 0.12872]"
Cc1cc(C([NH3+])c2csc3ccccc23)c(C)o1,"[-0.408307, 0.280717, -0.336128, -0.133662, 0.164145, -0.45972, -0.020659, -0.216352, 0.029628, 0.009536, -0.13524, -0.096672, -0.107066, -0.134407, 0.00896, 0.2416, -0.408661, -0.231871, 0.136843, 0.136843, 0.136843, 0.167334, 0.110678, 0.397839, 0.397839, 0.397839, 0.188271, 0.125903, 0.113055, 0.111465, 0.112778, 0.14021, 0.14021, 0.14021]"
O=C1Nc2c(Br)ccc(Br)c2C1=O,"[-0.534145, 0.496419, -0.392307, 0.202312, 0.001219, -0.077429, -0.04811, -0.160441, 0.147065, -0.073174, -0.184222, 0.363298, -0.428377, 0.381582, 0.156263, 0.150045]"
CNC(=O)NC(C)(C)C(=O)N(C)c1ccc(F)c(F)c1,"[-0.150508, -0.44109, 0.69807, -0.709241, -0.53836, 0.282587, -0.417958, -0.417958, 0.44848, -0.604799, -0.106026, -0.231393, 0.17881, -0.164062, -0.1895, 0.17023, -0.139954, 0.191731, -0.137614, -0.279286, 0.094208, 0.094208, 0.094208, 0.349521, 0.321969, 0.128211, 0.128211, 0.128211, 0.128211, 0.128211, 0.128211, 0.122963, 0.122963, 0.122963, 0.137548, 0.157291, 0.170737]"
CCS(=O)(=O)c1c(C(=O)[O-])cccc1C(=O)[O-],"[-0.293074, -0.257423, 1.144993, -0.671249, -0.671249, -0.152773, -0.029693, 0.681955, -0.801726, -0.791497, -0.112329, -0.050852, -0.112329, -0.029693, 0.681955, -0.801726, -0.791497, 0.12268, 0.12268, 0.12268, 0.151137, 0.151137, 0.130818, 0.126258, 0.130818]"
O(c1nccc(C2CC[NH2+]CC2)c1C)C(c1ccccc1)C,"[-0.278807, 0.379407, -0.490789, 0.101207, -0.241839, 0.079376, -0.012329, -0.1903, -0.003397, -0.205481, -0.000869, -0.190946, -0.039495, -0.351624, 0.211562, 0.036933, -0.13756, -0.098438, -0.110727, -0.09599, -0.150441, -0.396934, 0.089725, 0.123477, 0.068518, 0.098973, 0.105165, 0.102968, 0.105673, 0.370396, 0.385122, 0.103271, 0.102214, 0.105232, 0.099856, 0.120224, 0.122739, 0.122574, 0.046432, 0.112749, 0.107548, 0.106477, 0.106267, 0.113661, 0.126309, 0.113914, 0.127997]"
CC1CCCCC1([NH3+])C(=O)OCc1cccs1,"[-0.364276, 0.010301, -0.156638, -0.121706, -0.119149, -0.20387, 0.139453, -0.491465, 0.553412, -0.565752, -0.240654, 0.034386, -0.007028, -0.16085, -0.11411, -0.192123, 0.054237, 0.113687, 0.113687, 0.113687, 0.089736, 0.081069, 0.081069, 0.069209, 0.069209, 0.071542, 0.071542, 0.108353, 0.108353, 0.4038, 0.4038, 0.4038, 0.106574, 0.106574, 0.137843, 0.129035, 0.163264]"
CCN(CC)C(=O)C1(O)C2C=CC=CC2=NC(=O)N1c1ccccc1,"[-0.354255, 0.015161, -0.130821, 0.015161, -0.354255, 0.376438, -0.606189, 0.329724, -0.562373, -0.16509, -0.049363, -0.118912, 0.013566, -0.198662, 0.375588, -0.62054, 0.701803, -0.682572, -0.324539, 0.174462, -0.164102, -0.076851, -0.093166, -0.076851, -0.164102, 0.112298, 0.112298, 0.112298, 0.084329, 0.084329, 0.084329, 0.084329, 0.112298, 0.112298, 0.112298, 0.414815, 0.2027, 0.11735, 0.125394, 0.132739, 0.134859, 0.131199, 0.114126, 0.11113, 0.114126, 0.131199]"
COC(=O)c1sc(I)cc1N,"[-0.124314, -0.26806, 0.602536, -0.635064, -0.338267, 0.040332, -0.0026, -0.002263, -0.254998, 0.35316, -0.598424, 0.108115, 0.108115, 0.108115, 0.177381, 0.363117, 0.363117]"
CCCC(=O)Nc1sc2c(c1C#N)CC(C)CC2,"[-0.323735, -0.055039, -0.284483, 0.630209, -0.65557, -0.382428, 0.161947, 0.041351, -0.022995, 0.026287, -0.157925, 0.358486, -0.544043, -0.19071, 0.088372, -0.363055, -0.152369, -0.145609, 0.105004, 0.105004, 0.105004, 0.070734, 0.070734, 0.124658, 0.124658, 0.36425, 0.094012, 0.094012, 0.051437, 0.103848, 0.103848, 0.103848, 0.082084, 0.082084, 0.093047, 0.093047]"
S1C2(c3c(C)cc(C)cc3)N(C(=O)CC2)C(C([O-])=O)C1,"[-0.191605, 0.203507, -0.058481, 0.125946, -0.379418, -0.227027, 0.161468, -0.372348, -0.179266, -0.124576, -0.227137, 0.574661, -0.646507, -0.263017, -0.178233, 0.013739, 0.682987, -0.790632, -0.831447, -0.162761, 0.119262, 0.125235, 0.114216, 0.117581, 0.11691, 0.116981, 0.117919, 0.112056, 0.105149, 0.137714, 0.138265, 0.106921, 0.108138, 0.080266, 0.11365, 0.139884]"
Cn1c2c(c(=O)n3ncc(C(=O)NCc4ccccc4)c13)C[NH2+]CC2,"[-0.228739, -0.004374, 0.213666, -0.229494, 0.492437, -0.615923, 0.011218, -0.375731, 0.052425, -0.256596, 0.575156, -0.680838, -0.38894, -0.004023, 0.072446, -0.151222, -0.096465, -0.106975, -0.096465, -0.151222, 0.210774, 0.000961, -0.195266, 0.005047, -0.238068, 0.139298, 0.139298, 0.139298, 0.160316, 0.34427, 0.084174, 0.084174, 0.113458, 0.106895, 0.10794, 0.106895, 0.113458, 0.121961, 0.121961, 0.379055, 0.379055, 0.119361, 0.119361, 0.152992, 0.152992]"
Cc1nc(-c2nc(CC3C[NH2+]CCO3)n(C3CCCCC3)n2)cs1,"[-0.403708, 0.28545, -0.471411, 0.142753, 0.282838, -0.565281, 0.319562, -0.289675, 0.200819, -0.077598, -0.188774, -0.046664, 0.034153, -0.289168, 0.086081, 0.094309, -0.175196, -0.113115, -0.130394, -0.113115, -0.175196, -0.421231, -0.236748, 0.072626, 0.150464, 0.150464, 0.150464, 0.144392, 0.144392, 0.052133, 0.123974, 0.123974, 0.373945, 0.373945, 0.116122, 0.116122, 0.080856, 0.080856, 0.070924, 0.080423, 0.080423, 0.07095, 0.07095, 0.070003, 0.070003, 0.07095, 0.07095, 0.080423, 0.080423, 0.180153]"
O=C1O[C@@H](OC)c2c3c(ccc21)C(C)(C)C=CC3=O,"[-0.599732, 0.620602, -0.372157, 0.319105, -0.298194, -0.128037, 0.006399, -0.093414, 0.080292, -0.129788, -0.034198, -0.115842, 0.178335, -0.383557, -0.383557, -0.022168, -0.257359, 0.46417, -0.547812, 0.083888, 0.105934, 0.105934, 0.105934, 0.13489, 0.140314, 0.124829, 0.124829, 0.124829, 0.124829, 0.124829, 0.124829, 0.130157, 0.14089]"
C[NH+](C)C(C)(C)c1nnnn1-c1cccc(C(F)(F)F)c1,"[-0.252665, 0.022346, -0.252665, 0.261952, -0.435957, -0.435957, 0.191646, -0.30976, -0.100944, -0.148628, 0.075146, 0.13597, -0.138557, -0.057503, -0.071945, -0.107174, 0.76174, -0.252505, -0.252505, -0.252505, -0.167629, 0.154617, 0.154617, 0.154617, 0.328239, 0.154617, 0.154617, 0.154617, 0.153029, 0.153029, 0.153029, 0.153029, 0.153029, 0.153029, 0.165109, 0.13411, 0.135887, 0.178879]"
NC(=O)c1cccc2cccc(I)c12,"[-0.674468, 0.627135, -0.73273, -0.088576, -0.101617, -0.088155, -0.13349, 0.078277, -0.13349, -0.079915, -0.119608, 0.012084, -0.095743, 0.018483, 0.389267, 0.389267, 0.123362, 0.121482, 0.121037, 0.121037, 0.120293, 0.126066]"
CCOC(c1ccccc1OC)n1nnc2ccccc12,"[-0.359922, 0.120842, -0.329921, 0.23644, -0.129616, -0.093636, -0.135875, -0.054198, -0.238774, 0.237357, -0.211533, -0.132521, 0.020566, -0.092767, -0.368128, 0.130729, -0.14148, -0.103429, -0.078538, -0.161414, 0.075363, 0.114606, 0.114606, 0.114606, 0.048037, 0.048037, 0.082549, 0.10561, 0.11235, 0.113467, 0.131556, 0.107553, 0.107553, 0.107553, 0.1342, 0.116986, 0.118804, 0.132386]"
N#CCc1nc(C(c2ccccc2)c2ccccc2)no1,"[-0.521703, 0.397401, -0.304018, 0.457855, -0.525659, 0.347689, -0.126355, 0.086302, -0.148984, -0.089552, -0.108168, -0.084133, -0.145965, 0.079713, -0.153726, -0.091523, -0.108397, -0.08919, -0.151847, -0.297629, -0.091621, 0.22973, 0.227725, 0.12325, 0.116562, 0.106613, 0.108392, 0.106254, 0.102717, 0.118821, 0.108783, 0.108244, 0.109261, 0.103156]"
CCCC(CC)NS(=O)(=O)c1ccnc(N)c1,"[-0.323858, -0.066036, -0.20032, 0.18491, -0.122271, -0.327021, -0.571431, 1.21391, -0.654365, -0.654365, -0.034663, -0.207252, 0.135913, -0.50928, 0.478529, -0.693583, -0.253493, 0.097737, 0.097737, 0.097737, 0.066769, 0.066769, 0.08061, 0.08061, 0.05571, 0.076818, 0.076818, 0.100513, 0.100513, 0.100513, 0.367891, 0.129907, 0.099465, 0.373246, 0.373246, 0.162062]"
O=C([O-])c1c(C(F)(F)F)nc(-c2ccncc2)[nH]c1=O,"[-0.784024, 0.717613, -0.794545, -0.2373, 0.084652, 0.74298, -0.236892, -0.236892, -0.236892, -0.437439, 0.4068, 0.033932, -0.156614, 0.113309, -0.407726, 0.113309, -0.156614, -0.370427, 0.596134, -0.641004, 0.148639, 0.103048, 0.103048, 0.148639, 0.38427]"
CC[NH2+]Cc1ncncc1NC(=O)OC(C)(C)C,"[-0.362101, 0.046792, -0.175136, -0.09125, 0.187999, -0.389975, 0.234104, -0.427072, 0.052705, 0.136788, -0.444992, 0.75711, -0.605523, -0.372499, 0.459379, -0.435761, -0.435761, -0.435761, 0.123103, 0.123103, 0.123103, 0.103644, 0.103644, 0.351092, 0.351092, 0.154383, 0.154383, 0.095114, 0.111597, 0.359293, 0.127489, 0.127489, 0.127489, 0.127489, 0.127489, 0.127489, 0.127489, 0.127489, 0.127489]"
CCCc1cc(C(=O)NC(CC)c2nc(C)no2)n(C)n1,"[-0.325431, -0.062166, -0.183992, 0.212745, -0.29708, -0.033628, 0.539186, -0.630749, -0.424519, 0.07766, -0.123974, -0.324365, 0.380463, -0.548238, 0.442059, -0.419653, -0.359423, -0.076968, 0.235888, -0.251528, -0.456352, 0.098893, 0.098893, 0.098893, 0.067459, 0.067459, 0.094763, 0.094763, 0.178776, 0.346457, 0.105469, 0.097952, 0.097952, 0.108751, 0.108751, 0.108751, 0.157651, 0.157651, 0.157651, 0.127709, 0.127709, 0.127709]"
CC1(C)CC2CC(C)(C[NH+]2C(C(=O)[O-])c2ccccc2)C1,"[-0.399779, 0.238238, -0.388355, -0.237663, 0.134229, -0.246468, 0.191197, -0.38873, -0.09323, -0.053871, -0.08498, 0.682789, -0.787538, -0.753331, 0.05436, -0.140881, -0.087085, -0.098877, -0.08506, -0.146443, -0.246121, 0.111511, 0.111511, 0.111511, 0.111511, 0.111511, 0.111511, 0.095158, 0.095158, 0.082649, 0.115597, 0.115597, 0.115768, 0.115768, 0.115768, 0.120173, 0.120173, 0.311638, 0.108829, 0.122878, 0.112049, 0.1101, 0.112049, 0.122878, 0.088152, 0.088152]"
Brc1cc2c([nH]cc2C(NO)C[NH3+])cc1,"[-0.17255, 0.093918, -0.187216, -0.025068, 0.159817, -0.275604, -0.039276, -0.125398, 0.077338, -0.324944, -0.480052, -0.004616, -0.434398, -0.170903, -0.164977, 0.133532, 0.365243, 0.140679, 0.096897, 0.283801, 0.428968, 0.108316, 0.100584, 0.39328, 0.369388, 0.394594, 0.136277, 0.122372]"
[NH3+]CC1([NH+](Cc2ccccc2)Cc2ccccc2)COC1,"[-0.429787, -0.071762, 0.141102, -0.04343, -0.100295, 0.066765, -0.142074, -0.088971, -0.092258, -0.088971, -0.142074, -0.100295, 0.066765, -0.142074, -0.088971, -0.092258, -0.088971, -0.142074, -0.041562, -0.322136, -0.041562, 0.403799, 0.403799, 0.403799, 0.150682, 0.150682, 0.312208, 0.136429, 0.136429, 0.11793, 0.112876, 0.108699, 0.112876, 0.11793, 0.136429, 0.136429, 0.11793, 0.112876, 0.108699, 0.112876, 0.11793, 0.118397, 0.118397, 0.118397, 0.118397]"
CCOC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC,"[-0.365075, 0.128949, -0.292863, 0.614693, -0.61443, -0.100318, -0.268537, 0.595522, -0.637546, -0.228908, -0.13249, 0.337073, -0.418519, -0.334273, 0.337073, -0.418519, -0.268537, 0.595522, -0.637546, -0.228908, -0.13249, 0.119124, 0.119124, 0.119124, 0.070658, 0.070658, 0.092603, 0.108999, 0.108999, 0.108999, 0.144317, 0.144317, 0.144317, 0.35894, 0.144317, 0.144317, 0.144317, 0.108999, 0.108999, 0.108999]"
Cn1cnc(C(=O)[O-])c(OCc2ccccc2)c1=O,"[-0.229152, -0.041373, 0.220475, -0.465698, 0.065475, 0.685053, -0.760686, -0.789426, 0.01768, -0.282068, 0.02736, 0.05796, -0.141707, -0.094274, -0.100945, -0.094274, -0.141707, 0.438443, -0.62109, 0.135336, 0.135336, 0.135336, 0.143557, 0.076042, 0.076042, 0.110516, 0.109192, 0.10889, 0.109192, 0.110516]"
O=c1[nH]cnc(Oc2ccc(NC(=O)C)cc2)c1/C=C/C(=O)C,"[-0.630375, 0.564709, -0.356116, 0.322199, -0.518463, 0.451106, -0.226673, 0.235567, -0.188313, -0.162394, 0.217708, -0.431653, 0.678973, -0.735647, -0.494436, -0.162394, -0.188313, -0.254639, 0.018665, -0.28075, 0.581669, -0.636392, -0.471095, 0.401468, 0.145398, 0.153216, 0.140165, 0.363804, 0.161325, 0.161325, 0.161325, 0.140165, 0.153216, 0.112736, 0.119883, 0.15101, 0.15101, 0.15101]"
Cn1c(Cl)cnc1COc1cccc2c1CCC2[NH3+],"[-0.229587, 0.001901, 0.113308, -0.07118, -0.09902, -0.532675, 0.254695, -0.022021, -0.259417, 0.20265, -0.230619, -0.07535, -0.174909, -0.004075, -0.040831, -0.140032, -0.181117, 0.171515, -0.473877, 0.129559, 0.129559, 0.129559, 0.149815, 0.111172, 0.111172, 0.14039, 0.113073, 0.123527, 0.0891, 0.0891, 0.099542, 0.099542, 0.082443, 0.397694, 0.397694, 0.397694]"
Cc1ccc(NC(=O)NC2CCN3C(=O)C4CCCN4C(=O)C23)cc1,"[-0.368217, 0.129922, -0.153625, -0.21318, 0.240544, -0.463139, 0.699892, -0.702895, -0.505696, 0.166365, -0.204777, -0.004049, -0.167274, 0.488342, -0.665527, 0.013279, -0.16651, -0.13615, -0.013851, -0.177744, 0.49598, -0.647093, -0.046786, -0.208928, -0.152584, 0.112844, 0.11401, 0.114684, 0.110973, 0.11917, 0.361864, 0.356767, 0.07059, 0.111917, 0.099495, 0.083013, 0.091975, 0.103856, 0.094859, 0.099962, 0.089627, 0.087903, 0.079302, 0.088475, 0.131746, 0.128377, 0.112293]"
CC1(c2c(F)cccc2F)CC1NC(=O)c1cc(C#N)c[nH]1,"[-0.381518, 0.149427, -0.195396, 0.277128, -0.147817, -0.263862, -0.035318, -0.263862, 0.277128, -0.147817, -0.326929, 0.089253, -0.383794, 0.529546, -0.674642, 0.022289, -0.231658, -0.060646, 0.35379, -0.568874, 0.002262, -0.205276, 0.124612, 0.124612, 0.124612, 0.148663, 0.121759, 0.148663, 0.13722, 0.13722, 0.088608, 0.330347, 0.172089, 0.1586, 0.369584]"
O=C([O-])Cc1c(F)cccc1NCC1CCCO1,"[-0.859012, 0.743936, -0.828962, -0.299865, -0.109982, 0.249809, -0.148641, -0.29252, -0.059134, -0.254253, 0.207513, -0.410649, -0.059352, 0.204177, -0.191671, -0.145883, 0.080904, -0.377126, 0.129956, 0.129956, 0.14092, 0.112997, 0.116413, 0.278892, 0.078564, 0.078564, 0.033449, 0.093446, 0.093446, 0.081826, 0.081826, 0.050228, 0.050228]"
COC(=O)NNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-0.116264, -0.306144, 0.708551, -0.666901, -0.369246, -0.310622, 0.048143, 0.050101, -0.11344, -0.16673, 0.150601, -0.161117, -0.159953, -0.11511, 0.038907, -0.124043, -0.162995, 0.150463, -0.159386, -0.163803, -0.109969, 0.105228, 0.117203, 0.102288, 0.364519, 0.296242, 0.075128, 0.100353, 0.136793, 0.132955, 0.114288, 0.1201, 0.136362, 0.137294, 0.120205]"
CC(C)(C)C1CCC(n2cncn2)(n2cncn2)CC1,"[-0.387059, 0.236075, -0.387059, -0.387059, -0.031662, -0.138235, -0.232879, 0.276433, 0.056226, 0.133311, -0.505582, 0.173519, -0.358542, 0.056226, 0.133311, -0.505582, 0.173519, -0.358542, -0.232879, -0.138235, 0.106924, 0.106924, 0.106924, 0.106924, 0.106924, 0.106924, 0.106924, 0.106924, 0.106924, 0.053966, 0.08329, 0.08329, 0.111917, 0.111917, 0.165854, 0.147933, 0.165854, 0.147933, 0.111917, 0.111917, 0.08329, 0.08329]"
[NH3+]CC(O)Cc1ncc(-c2cccc(C(F)(F)F)c2)o1,"[-0.434103, -0.012245, 0.253049, -0.626479, -0.336016, 0.434136, -0.46785, -0.081475, 0.141213, 0.038562, -0.114516, -0.074977, -0.098828, -0.131105, 0.768256, -0.257502, -0.257502, -0.257502, -0.126754, -0.210029, 0.399204, 0.399204, 0.399204, 0.109004, 0.109004, 0.052478, 0.39448, 0.153082, 0.153082, 0.161263, 0.124184, 0.12459, 0.130869, 0.142024]"
C=CCCCOc1cccc(NC(=O)c2cnn(C)c2)c1,"[-0.365094, -0.028317, -0.126582, -0.15918, 0.072873, -0.290957, 0.282682, -0.271197, -0.051809, -0.246256, 0.273811, -0.414044, 0.565856, -0.637111, -0.199144, 0.000633, -0.414524, 0.24618, -0.264686, -0.07253, -0.335469, 0.134526, 0.134526, 0.090008, 0.084249, 0.084249, 0.084052, 0.084052, 0.068502, 0.068502, 0.126848, 0.11251, 0.117214, 0.358835, 0.155531, 0.136853, 0.136853, 0.136853, 0.165829, 0.154874]"
C[NH+]1C2CCC1CC([NH2+]C1CCCCCC1)(C(N)=O)C2,"[-0.2391, -0.030917, 0.135095, -0.193583, -0.192731, 0.146032, -0.275561, 0.146823, -0.291432, 0.154066, -0.205782, -0.106896, -0.123153, -0.131624, -0.112739, -0.194903, 0.555267, -0.640301, -0.61501, -0.272278, 0.14677, 0.14677, 0.14677, 0.279395, 0.1136, 0.10685, 0.10685, 0.10685, 0.10685, 0.1136, 0.139158, 0.139158, 0.358225, 0.358225, 0.044411, 0.106336, 0.106336, 0.075675, 0.075675, 0.067481, 0.067481, 0.067481, 0.067481, 0.075675, 0.075675, 0.106336, 0.106336, 0.399477, 0.399477, 0.139158, 0.139158]"
Cc1nn(-c2c(F)c(F)nc(F)c2F)c(=O)n1C,"[-0.426182, 0.379325, -0.412463, 0.003761, 0.061124, 0.064793, -0.093661, 0.354028, -0.127842, -0.478838, 0.354028, -0.127842, 0.064793, -0.093661, 0.553582, -0.619422, -0.136249, -0.20116, 0.1627, 0.1627, 0.1627, 0.131263, 0.131263, 0.131263]"
N#CC(C(=O)[O-])C(c1c(Cl)cccc1Cl)C(C#N)C(=O)[O-],"[-0.565465, 0.368918, -0.205067, 0.704274, -0.74027, -0.80443, 0.007842, -0.049488, 0.114725, -0.081019, -0.167337, -0.050738, -0.167337, 0.114725, -0.081019, -0.205067, 0.368918, -0.565465, 0.704274, -0.74027, -0.80443, 0.177768, 0.088149, 0.138137, 0.123765, 0.138137, 0.177768]"
Cc1nc2scc(C)n2c1C(=O)c1ccc(N)cc1,"[-0.386749, 0.249177, -0.574383, 0.227105, 0.085198, -0.30649, 0.239534, -0.382257, -0.042998, -0.101859, 0.410082, -0.591576, -0.099384, -0.069752, -0.233843, 0.333282, -0.672806, -0.233843, -0.069752, 0.132584, 0.132584, 0.132584, 0.199566, 0.138937, 0.138937, 0.138937, 0.105977, 0.132112, 0.365503, 0.365503, 0.132112, 0.105977]"
O=C(Nc1ncnc2n(C[C@H](O)CN=[N+]=[N-])cnc12)c1ccccc1,"[-0.617619, 0.593464, -0.410786, 0.401405, -0.489873, 0.276558, -0.487927, 0.272941, -0.037538, -0.092014, 0.215834, -0.617251, -0.079489, -0.287107, 0.399972, -0.272584, 0.159716, -0.463701, -0.021022, -0.066373, -0.111746, -0.091277, -0.084631, -0.091656, -0.105481, 0.347469, 0.095417, 0.121892, 0.111093, 0.04912, 0.429225, 0.107325, 0.101811, 0.14976, 0.128699, 0.115479, 0.114166, 0.116599, 0.120131]"
COC(=O)c1cc(COc2cc(C)c(C)nn2)c(C)s1,"[-0.124278, -0.252948, 0.610385, -0.620469, -0.174448, -0.130813, -0.014279, 0.044532, -0.245343, 0.401478, -0.257158, 0.145173, -0.374047, 0.226907, -0.3957, -0.309235, -0.370638, 0.090986, -0.36737, 0.061214, 0.112882, 0.112882, 0.112882, 0.152217, 0.086985, 0.086985, 0.169155, 0.134137, 0.134137, 0.134137, 0.132655, 0.132655, 0.132655, 0.140562, 0.140562, 0.140562]"
COc1ccc(Cn2nccc2I)cc1,"[-0.12711, -0.253181, 0.262536, -0.226712, -0.111671, 0.032439, -0.09099, 0.156862, -0.409543, 0.017525, -0.259892, 0.046106, -0.016851, -0.111671, -0.226712, 0.105824, 0.105824, 0.105824, 0.130592, 0.110121, 0.110993, 0.110993, 0.134161, 0.163818, 0.110121, 0.130592]"
COc1cc(C2OCC(CO)O2)cc(OC)c1OC,"[-0.126746, -0.238895, 0.179828, -0.262306, 0.018151, 0.341053, -0.359846, 0.007623, 0.150712, 0.074029, -0.641244, -0.390047, -0.262306, 0.179828, -0.238895, -0.126746, 0.024429, -0.22198, -0.138906, 0.100648, 0.100648, 0.100648, 0.132218, 0.057676, 0.083646, 0.083646, 0.069271, 0.059535, 0.059535, 0.442956, 0.132218, 0.100648, 0.100648, 0.100648, 0.102558, 0.102558, 0.102558]"
CC(C)(CO)CS(=O)(=O)Nc1ccccc1C(C)(C)C,"[-0.392686, 0.235461, -0.392686, 0.075337, -0.614521, -0.39603, 1.260823, -0.633703, -0.633703, -0.570854, 0.197765, -0.191166, -0.093467, -0.118815, -0.137567, -0.033064, 0.242921, -0.388335, -0.388335, -0.388335, 0.113028, 0.113028, 0.113028, 0.113028, 0.113028, 0.113028, 0.059342, 0.059342, 0.445411, 0.157114, 0.157114, 0.332621, 0.117442, 0.110477, 0.107664, 0.108867, 0.114156, 0.114156, 0.114156, 0.114156, 0.114156, 0.114156, 0.114156, 0.114156, 0.114156]"
Clc1ccc([C@@H]2OCCc3c(/C=N/O)onc32)cc1,"[-0.154638, 0.153214, -0.159158, -0.118604, 0.035641, 0.117563, -0.317973, 0.062772, -0.180047, -0.055617, 0.145878, -0.021246, -0.140632, -0.423771, -0.087439, -0.299128, 0.122912, -0.118604, -0.159158, 0.140235, 0.12315, 0.08428, 0.077128, 0.077128, 0.114059, 0.114059, 0.147402, 0.457207, 0.12315, 0.140235]"
Cc1nn2c(c1Br)NCCC2C(F)(F)F,"[-0.380644, 0.233111, -0.480298, 0.065634, 0.240368, -0.210402, -0.070002, -0.420518, 0.041611, -0.190661, -0.084227, 0.743814, -0.251926, -0.251926, -0.251926, 0.13285, 0.13285, 0.13285, 0.337626, 0.080162, 0.080162, 0.111773, 0.111773, 0.147947]"
O=C(N/N=C/c1c(C)n(C)nc1)C1(O)c2c(cccc2)-c2c1cccc2,"[-0.660996, 0.475184, -0.251142, -0.222101, 0.069936, -0.132956, 0.158905, -0.393004, 0.184484, -0.251611, -0.427932, -0.019889, 0.181052, -0.590121, -0.02992, 0.02456, -0.132358, -0.093324, -0.097073, -0.121802, 0.02456, -0.02992, -0.121802, -0.097073, -0.093324, -0.132358, 0.336401, 0.122972, 0.142404, 0.142404, 0.142404, 0.131671, 0.131671, 0.131671, 0.130991, 0.442499, 0.119314, 0.109307, 0.108636, 0.125212, 0.125212, 0.108636, 0.109307, 0.119314]"
CCN1c2cccc(N3CC[NH2+]CC3)c2OCS1(=O)=O,"[-0.35435, 0.046768, -0.301931, 0.114386, -0.210817, -0.078008, -0.216149, 0.105001, -0.192628, -0.068296, -0.026197, -0.181656, -0.026197, -0.068296, 0.04326, -0.180889, -0.159367, 1.182105, -0.632032, -0.632032, 0.113968, 0.113968, 0.113968, 0.093961, 0.093961, 0.131949, 0.115235, 0.118596, 0.092883, 0.092883, 0.111948, 0.111948, 0.369623, 0.369623, 0.111948, 0.111948, 0.092883, 0.092883, 0.191574, 0.191574]"
c1ccc(C2CC(c3ccco3)n3nncc3N2)cc1,"[-0.107981, -0.097126, -0.146702, 0.052867, 0.139557, -0.23919, 0.063928, 0.145961, -0.239919, -0.202989, 0.022708, -0.161926, 0.0469, -0.268044, -0.319349, -0.181963, 0.268533, -0.423394, -0.146702, -0.097126, 0.106114, 0.108232, 0.109027, 0.057039, 0.1149, 0.1149, 0.108561, 0.161539, 0.149655, 0.130174, 0.162387, 0.35217, 0.109027, 0.108232]"
P([O-])([O-])(=O)COC1(Cn2c3nc(N)nc(OCC)c3nc2)CC1,"[1.321842, -1.012601, -1.012601, -1.034966, -0.227573, -0.261231, 0.274591, -0.093263, -0.065992, 0.2928, -0.593373, 0.615702, -0.687637, -0.623267, 0.403894, -0.250016, 0.127687, -0.368292, -0.096386, -0.437072, 0.134185, -0.292857, -0.292857, 0.071587, 0.071587, 0.103912, 0.103912, 0.356637, 0.356637, 0.069155, 0.069155, 0.116892, 0.116892, 0.116892, 0.117512, 0.127127, 0.127127, 0.127127, 0.127127]"
FC(F)(F)C(=O)c1[nH]c(C(=O)N2c3c(cccc3)CC2)cc1,"[-0.235664, 0.685715, -0.235664, -0.235664, 0.232063, -0.445887, 0.057854, -0.227402, 0.083359, 0.456943, -0.621183, -0.128856, 0.136576, 0.035576, -0.142571, -0.115041, -0.092343, -0.185537, -0.174798, -0.022536, -0.19791, -0.16044, 0.362081, 0.117597, 0.10793, 0.111391, 0.119368, 0.106146, 0.106146, 0.092869, 0.092869, 0.16196, 0.155056]"
O=c1n(-c2ccc(O)cc2)cnc2c1c(CC)cc(O)c2,"[-0.614052, 0.511947, -0.140429, 0.117847, -0.143362, -0.239964, 0.339895, -0.576401, -0.221952, -0.138169, 0.231745, -0.515946, 0.27682, -0.229717, 0.157445, -0.116755, -0.324554, -0.293844, 0.381455, -0.538561, -0.354557, 0.138003, 0.149008, 0.47958, 0.140304, 0.135995, 0.128777, 0.091569, 0.090398, 0.107245, 0.102311, 0.101999, 0.135205, 0.469893, 0.160821]"
O=C([O-])C(Cc1ccccc1F)S(=O)(=O)c1ccccc1,"[-0.792152, 0.720051, -0.784544, -0.278731, -0.147861, -0.013879, -0.117415, -0.119764, -0.068579, -0.233811, 0.24386, -0.156042, 1.102628, -0.654751, -0.654751, -0.120035, -0.081646, -0.081857, -0.053863, -0.081857, -0.081646, 0.140095, 0.106377, 0.106377, 0.09715, 0.110612, 0.115363, 0.147377, 0.130887, 0.125171, 0.121179, 0.125171, 0.130887]"
P([O-])([O-])(=O)OC[C@H](NC(=O)C)c1ccccc1,"[1.536796, -1.04937, -1.04937, -1.027854, -0.52581, 0.062142, 0.099878, -0.446088, 0.633595, -0.634307, -0.486157, 0.052541, -0.147367, -0.105762, -0.120149, -0.105762, -0.147367, 0.053091, 0.053091, 0.077012, 0.298383, 0.14835, 0.14835, 0.14835, 0.108106, 0.105608, 0.106357, 0.105608, 0.108106]"
CC1=NC(=O)C(/N=c2\cccc(C)[nH]2)(C(F)(F)F)C1C#N,"[-0.450077, 0.475381, -0.518714, 0.559282, -0.494714, -0.027525, -0.652586, 0.426382, -0.26705, 0.018339, -0.284951, 0.338897, -0.419613, -0.312682, 0.711659, -0.234708, -0.234708, -0.234708, -0.185973, 0.331278, -0.478564, 0.175176, 0.175176, 0.175176, 0.128933, 0.127668, 0.137975, 0.144215, 0.144215, 0.144215, 0.363328, 0.219275]"
CC[C@@H]1N=CN(Cc2ccc(Br)cc2)C1=[NH2+],"[-0.319085, -0.105926, 0.056984, -0.453795, 0.198245, -0.094663, -0.087149, 0.069671, -0.124565, -0.136653, 0.111736, -0.145944, -0.136653, -0.124565, 0.409799, -0.551582, 0.106327, 0.106327, 0.106327, 0.093605, 0.093605, 0.14628, 0.166864, 0.13471, 0.13471, 0.127807, 0.13404, 0.13404, 0.127807, 0.410849, 0.410849]"
O=C(Nc1cnc2n1CCCC2)C1C2C3CCC(C3)C12,"[-0.652302, 0.61102, -0.42627, 0.224118, -0.147876, -0.594074, 0.305648, -0.084541, -0.016978, -0.151603, -0.114403, -0.213818, -0.228087, -0.08439, 0.011447, -0.156475, -0.156475, 0.011447, -0.206155, -0.08439, 0.357728, 0.135084, 0.092966, 0.092966, 0.090589, 0.090589, 0.082411, 0.082411, 0.108713, 0.108713, 0.130796, 0.093602, 0.063524, 0.072428, 0.072428, 0.072428, 0.072428, 0.063524, 0.088614, 0.088614, 0.093602]"
Cc1ccc(NC(=O)c2c(N)oc(=O)c3nnsc23)cc1,"[-0.373065, 0.142455, -0.149416, -0.195159, 0.233208, -0.410335, 0.583576, -0.597119, -0.332069, 0.537877, -0.605682, -0.275879, 0.590988, -0.59161, -0.094055, -0.095109, -0.198504, 0.153492, 0.051878, -0.195159, -0.149416, 0.117199, 0.117199, 0.117199, 0.115228, 0.125525, 0.332364, 0.401819, 0.401819, 0.125525, 0.115228]"
COc1ccc(C(=O)N(C)C(c2ccccc2)C(F)(F)F)nn1,"[-0.138862, -0.22696, 0.39347, -0.192469, -0.052001, 0.063189, 0.468112, -0.615743, -0.107497, -0.230257, -0.107407, 0.056334, -0.13823, -0.091863, -0.088389, -0.091863, -0.13823, 0.734947, -0.246785, -0.246785, -0.246785, -0.214529, -0.338518, 0.12191, 0.12191, 0.12191, 0.174873, 0.162219, 0.125137, 0.125137, 0.125137, 0.142176, 0.12063, 0.113494, 0.108464, 0.113494, 0.12063]"
C=CCN1C(=O)CCC[C@]12CCCN(c1cccnc1)C2,"[-0.342496, -0.051257, -0.015633, -0.210442, 0.556786, -0.720461, -0.2596, -0.098096, -0.2054, 0.215696, -0.2054, -0.133655, -0.030219, -0.151629, 0.141265, -0.161427, -0.121821, 0.049024, -0.425739, -0.005046, -0.110092, 0.136593, 0.136593, 0.108253, 0.097917, 0.097917, 0.124203, 0.124203, 0.07934, 0.07934, 0.091384, 0.091384, 0.091384, 0.091384, 0.083131, 0.083131, 0.075302, 0.075302, 0.128131, 0.125301, 0.087329, 0.107153, 0.085482, 0.085482]"
COc1ccc(N2CCN(C(=O)C(C)(C)C[NH3+])CC2)cc1,"[-0.125662, -0.265082, 0.237226, -0.217412, -0.177275, 0.146104, -0.22699, -0.046072, -0.044418, -0.14733, 0.477188, -0.669669, 0.099011, -0.400682, -0.400682, -0.0045, -0.443504, -0.044418, -0.046072, -0.177275, -0.217412, 0.103622, 0.103622, 0.103622, 0.129304, 0.121365, 0.083565, 0.083565, 0.091872, 0.091872, 0.130465, 0.130465, 0.130465, 0.130465, 0.130465, 0.130465, 0.099029, 0.099029, 0.400041, 0.400041, 0.400041, 0.091872, 0.091872, 0.083565, 0.083565, 0.121365, 0.129304]"
O=c1c2c(nc3n1CCCS3)OC(c1ccccc1)CC2,"[-0.652808, 0.510527, -0.251703, 0.432112, -0.586689, 0.334638, -0.149816, -0.012118, -0.145092, -0.137954, -0.05342, -0.284903, 0.172508, 0.02904, -0.143173, -0.095448, -0.102424, -0.095448, -0.143173, -0.196179, -0.11338, 0.099683, 0.099683, 0.108515, 0.108515, 0.122169, 0.122169, 0.075363, 0.113916, 0.108722, 0.10447, 0.108722, 0.113916, 0.107829, 0.107829, 0.091699, 0.091699]"
N#CC1(c2ccc(C(=O)NC(CO)c3ccccc3)cc2)CC1,"[-0.54451, 0.326807, 0.06745, 0.056128, -0.129716, -0.100261, -0.047166, 0.561605, -0.680834, -0.423812, 0.102181, 0.079687, -0.62357, 0.04262, -0.15217, -0.089869, -0.105765, -0.089869, -0.15217, -0.100261, -0.129716, -0.227096, -0.227096, 0.12562, 0.123008, 0.336452, 0.071698, 0.059775, 0.059775, 0.439279, 0.118781, 0.106568, 0.105109, 0.106568, 0.118781, 0.123008, 0.12562, 0.141839, 0.141839, 0.141839, 0.141839]"
O=c1n2c(c(O)c3c1coc3)-c1nc3c(cc1C2)cccc3,"[-0.69841, 0.508478, -0.105836, -0.046457, 0.242202, -0.522184, -0.109892, -0.157397, 0.040842, -0.091676, -0.009669, 0.194156, -0.458452, 0.201879, 0.030285, -0.128687, 0.018087, -0.05379, -0.134878, -0.101202, -0.078228, -0.174661, 0.473821, 0.155456, 0.16931, 0.141663, 0.115978, 0.115978, 0.116171, 0.113485, 0.114585, 0.119043]"
COCC(NCc1c(C)cc(C)c(CO)c1C)c1ccnn1C,"[-0.133704, -0.266492, -0.001284, 0.077641, -0.456016, -0.009773, -0.054884, 0.121942, -0.37034, -0.247497, 0.124563, -0.375075, -0.095859, 0.101699, -0.632728, 0.077361, -0.378518, 0.086137, -0.296319, -0.003803, -0.47294, 0.199573, -0.255247, 0.092491, 0.092491, 0.092491, 0.064614, 0.064614, 0.081843, 0.264941, 0.063933, 0.063933, 0.119319, 0.119319, 0.119319, 0.109618, 0.119379, 0.119379, 0.119379, 0.061713, 0.061713, 0.408846, 0.119164, 0.119164, 0.119164, 0.157596, 0.129973, 0.125724, 0.125724, 0.125724]"
CC(C)(C)[NH2+]C(C#N)c1ccccc1C(F)(F)F,"[-0.435165, 0.403451, -0.435165, -0.435165, -0.297566, 0.070578, 0.287826, -0.408117, 0.032854, -0.135295, -0.047793, -0.069837, -0.076112, -0.169054, 0.757053, -0.244543, -0.244543, -0.244543, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.363671, 0.363671, 0.126494, 0.154767, 0.130298, 0.131318, 0.141131]"
Cn1ncc(N2CCC(CNC(=O)CCc3cc(=O)[nH]o3)C2)cc1=O,"[-0.246666, 0.107263, -0.252918, -0.064599, 0.210878, -0.063416, -0.0167, -0.175112, -0.000192, -0.005582, -0.39479, 0.604069, -0.706136, -0.258936, -0.192206, 0.325628, -0.446947, 0.569898, -0.687714, -0.29804, -0.11901, -0.068924, -0.410609, 0.483308, -0.728842, 0.125847, 0.125847, 0.125847, 0.123834, 0.0793, 0.0793, 0.094677, 0.094677, 0.070298, 0.080911, 0.080911, 0.334645, 0.125026, 0.125026, 0.129325, 0.129325, 0.208405, 0.377391, 0.086763, 0.086763, 0.152179]"
Cc1nc(C2C([NH3+])CCC[NH+]2Cc2ccccc2)co1,"[-0.45265, 0.482082, -0.529421, 0.080162, -0.000882, 0.141775, -0.455368, -0.197623, -0.146223, -0.0369, -0.020824, -0.099738, 0.066947, -0.146383, -0.09028, -0.096906, -0.09028, -0.146383, -0.023142, -0.184967, 0.16186, 0.16186, 0.16186, 0.154824, 0.114217, 0.396592, 0.396592, 0.396592, 0.117093, 0.117093, 0.101975, 0.101975, 0.117853, 0.117853, 0.311692, 0.130502, 0.130502, 0.122269, 0.110837, 0.109853, 0.110837, 0.122269, 0.180002]"
O[C@@](c1ccccc1)([C@@H]1[C@H]2C=C[C@H](C2)C1)CC[NH+]1CCCCC1,"[-0.631874, 0.293286, 0.015869, -0.136169, -0.094732, -0.107348, -0.093321, -0.135337, -0.085922, -0.004421, -0.164104, -0.163352, 0.035534, -0.195395, -0.182825, -0.246349, -0.027678, -0.015534, -0.037529, -0.145024, -0.131622, -0.146885, -0.03505, 0.416997, 0.11499, 0.106966, 0.105306, 0.106721, 0.110977, 0.061603, 0.076196, 0.116258, 0.112663, 0.066979, 0.07369, 0.080519, 0.084245, 0.083325, 0.113472, 0.107709, 0.100849, 0.097905, 0.329017, 0.114322, 0.110056, 0.082109, 0.093469, 0.085606, 0.080551, 0.091379, 0.084592, 0.117262, 0.110051]"
Clc1c(C(=O)OC(C)C)ccc(NCC2=CC(=O)C=CC2=O)c1,"[-0.125889, 0.178794, -0.200585, 0.624143, -0.642455, -0.319491, 0.307241, -0.404191, -0.404191, -0.057495, -0.231493, 0.28725, -0.365478, -0.012639, 0.026572, -0.219527, 0.495996, -0.505077, -0.152345, -0.155235, 0.451806, -0.472232, -0.306669, 0.044448, 0.123054, 0.123054, 0.123054, 0.123054, 0.123054, 0.123054, 0.118038, 0.139613, 0.339435, 0.09902, 0.09902, 0.158912, 0.159455, 0.160762, 0.146164]"
Nc1cc(-n2cnc3ccccc23)nn1-c1ccccc1Cl,"[-0.695062, 0.375472, -0.451111, 0.302945, -0.08306, 0.1815, -0.537693, 0.154126, -0.159035, -0.114031, -0.096402, -0.174271, 0.100577, -0.499309, 0.009568, 0.095988, -0.142774, -0.090281, -0.071103, -0.153282, 0.084244, -0.107694, 0.388874, 0.353122, 0.184662, 0.141206, 0.126534, 0.110763, 0.112672, 0.128406, 0.141549, 0.120158, 0.122656, 0.140086]"
COC(c1ccc(Cl)cc1)C(C)NC(=O)N1CCNC(=O)C1,"[-0.126015, -0.300675, 0.095964, 0.023101, -0.108691, -0.162085, 0.153621, -0.156376, -0.164883, -0.109492, 0.160165, -0.390586, -0.468957, 0.648957, -0.706845, -0.230162, -0.062279, 0.011547, -0.380618, 0.584482, -0.741041, -0.15687, 0.096117, 0.096117, 0.096117, 0.066833, 0.121249, 0.136547, 0.136547, 0.121249, 0.069709, 0.118261, 0.118261, 0.118261, 0.309493, 0.10434, 0.10434, 0.084184, 0.084184, 0.364269, 0.120829, 0.120829]"
O=C1c2c(O)c(COC)c(O)cc2C(=O)c2c(O)cccc21,"[-0.514608, 0.416175, -0.227952, 0.32731, -0.491571, -0.179695, 0.063398, -0.315677, -0.132782, 0.340679, -0.497407, -0.258024, 0.010728, 0.42546, -0.489003, -0.205335, 0.353778, -0.513924, -0.203332, -0.036186, -0.122122, -0.013894, 0.413195, 0.06645, 0.06645, 0.095265, 0.095265, 0.095265, 0.469854, 0.152668, 0.415998, 0.149801, 0.127882, 0.11589]"
CN(CC(=O)[O-])C(=O)Nc1ccc(Br)s1,"[-0.220064, -0.164208, -0.177123, 0.728911, -0.822428, -0.831504, 0.637581, -0.659129, -0.428625, 0.198451, -0.243647, -0.145879, -0.015308, -0.075868, 0.01192, 0.118427, 0.118427, 0.118427, 0.101473, 0.101473, 0.358129, 0.141485, 0.149078]"
COCO[C@@H]1C(=O)[C@]2(C=COc3ccc(OC)cc3)CC[C@H]1C2(C)C,"[-0.132277, -0.324866, 0.215216, -0.353048, 0.042491, 0.432348, -0.520262, -0.00932, -0.247859, 0.07227, -0.241886, 0.21841, -0.183988, -0.207734, 0.244106, -0.257644, -0.125192, -0.207734, -0.183988, -0.168842, -0.155824, -0.114639, 0.174949, -0.383037, -0.383037, 0.102252, 0.102252, 0.102252, 0.072313, 0.072313, 0.08435, 0.129122, 0.112934, 0.139322, 0.132346, 0.104613, 0.104613, 0.104613, 0.132346, 0.139322, 0.099454, 0.099454, 0.086294, 0.086294, 0.089646, 0.117547, 0.117547, 0.117547, 0.117547, 0.117547, 0.117547]"
CCOC(=O)C1(n2nc(O)n(-c3ccccc3)c2=O)CC(C)OC1=O,"[-0.363616, 0.120873, -0.255344, 0.558603, -0.520703, -0.025193, -0.083557, -0.527104, 0.561392, -0.479908, -0.272728, 0.204536, -0.173539, -0.080287, -0.102448, -0.080287, -0.173539, 0.58706, -0.585358, -0.268445, 0.278978, -0.408002, -0.295103, 0.601474, -0.578666, 0.121375, 0.121375, 0.121375, 0.081194, 0.081194, 0.499261, 0.127382, 0.11606, 0.109189, 0.11606, 0.127382, 0.137693, 0.137693, 0.07575, 0.12931, 0.12931, 0.12931]"
COc1cc(C)ccc1OCCC1(C)OCCO1,"[-0.128922, -0.239772, 0.161855, -0.296781, 0.157121, -0.369753, -0.184828, -0.224372, 0.139166, -0.271822, 0.092061, -0.299755, 0.508875, -0.473878, -0.383427, 0.044343, 0.044343, -0.383427, 0.10729, 0.10729, 0.10729, 0.130311, 0.116197, 0.116197, 0.116197, 0.113204, 0.127061, 0.066852, 0.066852, 0.113552, 0.113552, 0.13748, 0.13748, 0.13748, 0.073672, 0.073672, 0.073672, 0.073672]"
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCCCN1,"[-0.692511, 0.638577, -0.320583, 0.22674, -0.359429, 0.130374, 0.071847, -0.637328, 0.130374, -0.624688, 0.09789, -0.615039, 0.003715, -0.152059, -0.124565, -0.156887, 0.05053, -0.438539, 0.059945, 0.06533, 0.067171, 0.067171, 0.441119, 0.06533, 0.424325, 0.073755, 0.387061, 0.077722, 0.077722, 0.074041, 0.074041, 0.070727, 0.070727, 0.076013, 0.076013, 0.076019, 0.076019, 0.371323]"
Cc1c(Br)cc2c(c1C)OCC(C)C(=O)N2,"[-0.359417, 0.061275, 0.050864, -0.13365, -0.233779, 0.144101, 0.093505, 0.036285, -0.35655, -0.298766, 0.052881, -0.097427, -0.343096, 0.586214, -0.672252, -0.407151, 0.121506, 0.121506, 0.121506, 0.152921, 0.124191, 0.124191, 0.124191, 0.081728, 0.081728, 0.10253, 0.11673, 0.11673, 0.11673, 0.370774]"
OCCC1CCCC[NH+]1C(C[NH+]1CC[NH2+]CC1)c1cccs1,"[-0.637638, 0.145928, -0.257888, 0.118633, -0.18293, -0.123832, -0.146746, -0.051838, -0.072222, 0.057166, -0.114271, 0.011198, -0.080074, -0.035317, -0.178123, -0.035317, -0.080074, -0.081862, -0.146482, -0.108405, -0.176366, 0.101003, 0.438652, 0.058414, 0.058414, 0.103844, 0.103844, 0.075536, 0.103188, 0.103188, 0.079332, 0.079332, 0.094794, 0.094794, 0.139873, 0.139873, 0.316683, 0.14548, 0.147346, 0.147346, 0.318507, 0.142681, 0.142681, 0.137015, 0.137015, 0.370591, 0.370591, 0.137015, 0.137015, 0.142681, 0.142681, 0.157501, 0.136977, 0.172574]"
CC(C)c1csc(NS(=O)(=O)C2CC[NH2+]CC2)n1,"[-0.35841, 0.08126, -0.359146, 0.220141, -0.313037, 0.0322, 0.364344, -0.533914, 1.214213, -0.613352, -0.593946, -0.157558, -0.179328, -0.000137, -0.19889, -0.001031, -0.171135, -0.552518, 0.109064, 0.104785, 0.10739, 0.059245, 0.107693, 0.107126, 0.106464, 0.1748, 0.388486, 0.165724, 0.129404, 0.11211, 0.119369, 0.115769, 0.388339, 0.356226, 0.116656, 0.120345, 0.118054, 0.113196]"
Cc1cnn(C2CCCN(C(=O)c3sccc3-n3cnnn3)C2)c1,"[-0.348416, 0.062454, -0.075105, -0.444686, 0.15918, 0.067943, -0.183364, -0.141043, -0.038147, -0.159311, 0.505016, -0.616226, -0.211774, 0.178262, -0.154961, -0.171651, 0.114625, 0.116457, 0.106972, -0.316193, -0.111556, -0.134901, -0.086538, -0.163031, 0.118095, 0.118095, 0.118095, 0.135156, 0.086581, 0.097144, 0.097144, 0.092466, 0.092466, 0.090329, 0.090329, 0.189646, 0.160345, 0.18575, 0.107101, 0.107101, 0.160153]"
CCC(=O)N(c1ccccn1)C(C)C[NH+]1CCCC(C)(C)C1,"[-0.30407, -0.216609, 0.567166, -0.595334, -0.273622, 0.326714, -0.20916, -0.017819, -0.156272, 0.112413, -0.431313, 0.15891, -0.394609, -0.118467, 0.016302, -0.047284, -0.141854, -0.194854, 0.214543, -0.390793, -0.39652, -0.095702, 0.098558, 0.105462, 0.113219, 0.113277, 0.111658, 0.151082, 0.126775, 0.131416, 0.096209, 0.08431, 0.13053, 0.13502, 0.121508, 0.11708, 0.12599, 0.296461, 0.118165, 0.122605, 0.091704, 0.089117, 0.094802, 0.090109, 0.113801, 0.114547, 0.111763, 0.117279, 0.111061, 0.116575, 0.117323, 0.120831]"
CN1C(=O)NC(NC(=O)c2ccncc2)(C(F)(F)F)C1=O,"[-0.199902, -0.176413, 0.675008, -0.626517, -0.492611, 0.136462, -0.432658, 0.547524, -0.599089, 0.004184, -0.147083, 0.108904, -0.407945, 0.108904, -0.147083, 0.709253, -0.232237, -0.232237, -0.232237, 0.460133, -0.500908, 0.131231, 0.131231, 0.131231, 0.411678, 0.369998, 0.146033, 0.104556, 0.104556, 0.146033]"
O=S(=O)([O-])c1ccc2cccnc2c1S(=O)(=O)[O-],"[-0.774686, 1.294617, -0.774686, -0.743034, -0.066945, -0.099119, -0.095326, 0.041548, -0.075975, -0.138739, 0.129096, -0.382707, 0.198212, -0.156246, 1.306301, -0.768073, -0.768073, -0.780289, 0.137175, 0.141408, 0.137158, 0.136813, 0.101569]"
Cc1cccc(OCCc2cc(C)[nH]c(=O)c2C#N)c1,"[-0.375538, 0.188383, -0.211429, -0.065117, -0.265882, 0.273618, -0.278494, 0.077807, -0.216414, 0.207289, -0.334054, 0.384603, -0.429161, -0.361031, 0.55951, -0.698451, -0.226286, 0.35323, -0.531932, -0.299822, 0.119405, 0.119405, 0.119405, 0.109786, 0.106148, 0.129591, 0.075723, 0.075723, 0.118252, 0.118252, 0.162653, 0.154181, 0.154181, 0.154181, 0.399735, 0.132547]"
COC(OC)c1ccnn1-c1cccc(Cl)c1,"[-0.12707, -0.321196, 0.289525, -0.321196, -0.12707, 0.036059, -0.258376, 0.022315, -0.384159, 0.116588, 0.167759, -0.178268, -0.04246, -0.166581, 0.172916, -0.132318, -0.233005, 0.101178, 0.101178, 0.101178, 0.051759, 0.101178, 0.101178, 0.101178, 0.162554, 0.137077, 0.120263, 0.123482, 0.13706, 0.147274]"
CCC1C[NH+](C)C(c2ccc(Br)o2)C[NH2+]1,"[-0.327571, -0.141044, 0.126131, -0.117247, 0.014955, -0.243721, 0.009373, 0.150684, -0.202195, -0.227837, 0.19888, -0.059823, -0.18869, -0.072886, -0.233642, 0.110004, 0.110004, 0.110004, 0.09574, 0.09574, 0.118408, 0.147977, 0.147977, 0.334478, 0.150106, 0.150106, 0.150106, 0.162403, 0.187456, 0.177631, 0.148861, 0.148861, 0.384387, 0.384387]"
[O-][N+](=O)c1ccc(NCc2[n+](-c3ccc(OC)cc3)[nH]oc2=O)cc1,"[-0.496264, 0.599983, -0.490937, 0.00441, -0.094646, -0.196568, 0.27297, -0.317342, -0.048153, 0.088501, 0.164189, 0.076095, -0.103494, -0.215602, 0.286873, -0.210876, -0.138317, -0.18692, -0.121782, -0.083179, -0.136586, 0.499801, -0.442774, -0.215831, -0.080898, 0.134882, 0.153063, 0.351879, 0.150699, 0.165228, 0.157546, 0.155244, 0.10736, 0.112996, 0.120461, 0.151546, 0.160181, 0.375315, 0.154445, 0.136502]"
O=c1c2c(oc(-c3ccccc3)c1)c([C@@H]1[N@@H+](C)CCC1)c(O)cc2O,"[-0.648973, 0.496804, -0.287267, 0.256596, -0.17941, 0.28719, 0.001319, -0.116838, -0.09377, -0.083229, -0.094948, -0.114365, -0.384312, -0.253228, 0.113941, 0.004504, -0.240983, -0.025767, -0.134738, -0.178527, 0.363328, -0.473109, -0.429729, 0.396661, -0.51903, 0.11828, 0.114994, 0.111768, 0.115971, 0.117682, 0.175398, 0.096871, 0.305091, 0.152333, 0.132303, 0.142688, 0.112829, 0.110027, 0.091348, 0.088182, 0.106745, 0.091703, 0.472549, 0.198574, 0.482544]"
O=C([O-])c1cc(C(=O)[O-])c(C(F)(F)F)nc1Cl,"[-0.798967, 0.711435, -0.795799, -0.109281, -0.03767, -0.072188, 0.68301, -0.780305, -0.804262, 0.052684, 0.753414, -0.248172, -0.248172, -0.248172, -0.386267, 0.291644, -0.103792, 0.140859]"
O=C1Nc2ccccc2C12Nc1ccccc1CO2,"[-0.604522, 0.517368, -0.404326, 0.203502, -0.198752, -0.078089, -0.129959, -0.090018, -0.125825, 0.280427, -0.492732, 0.207372, -0.205587, -0.093051, -0.138136, -0.129412, -0.051574, 0.056071, -0.359175, 0.40788, 0.137223, 0.111509, 0.111056, 0.112076, 0.333566, 0.129681, 0.108466, 0.104667, 0.114256, 0.083019, 0.083019]"
Cc1cc(C(C#N)[NH+]2CCC[NH2+]CC2)c(C)s1,"[-0.360467, 0.112942, -0.261365, -0.077442, 0.038757, 0.299678, -0.430085, -0.036157, -0.057757, -0.182736, -0.021882, -0.197364, -0.044303, -0.088042, 0.070289, -0.37029, 0.014944, 0.131607, 0.131607, 0.131607, 0.16412, 0.179383, 0.318204, 0.129973, 0.129973, 0.131941, 0.131941, 0.116629, 0.116629, 0.376476, 0.376476, 0.142183, 0.142183, 0.158755, 0.158755, 0.140945, 0.140945, 0.140945]"
Cc1cccc(-c2ncc(C[NH+](C)CC3(CO)CC3)cn2)c1,"[-0.375333, 0.164723, -0.152561, -0.087614, -0.133962, -0.006741, 0.393494, -0.436296, 0.114281, -0.02237, -0.102102, 0.043063, -0.253067, -0.112713, 0.077326, 0.077504, -0.627898, -0.246409, -0.264133, 0.112304, -0.432764, -0.178934, 0.121346, 0.121346, 0.121346, 0.113246, 0.112411, 0.108177, 0.126385, 0.152338, 0.152338, 0.291756, 0.15007, 0.15007, 0.15007, 0.138947, 0.138947, 0.068321, 0.068321, 0.429296, 0.124781, 0.124781, 0.124781, 0.124781, 0.126385, 0.109964]"
CCC(C)C1(CC)C(=O)N=C(NCc2ccccc2)[NH+]=C1O,"[-0.319941, -0.12304, 0.065496, -0.364761, -0.148499, -0.105703, -0.333082, 0.575871, -0.588143, -0.637642, 0.58495, -0.329523, -0.008922, 0.065172, -0.147292, -0.092475, -0.102669, -0.092475, -0.147292, -0.418941, 0.5929, -0.404138, 0.103863, 0.103863, 0.103863, 0.077349, 0.077349, 0.067765, 0.119596, 0.119596, 0.119596, 0.094288, 0.094288, 0.112737, 0.112737, 0.112737, 0.379694, 0.102393, 0.102393, 0.11064, 0.108746, 0.106483, 0.108746, 0.11064, 0.420276, 0.510512]"
COC(=O)C[NH+]1CCC([NH2+]C2(c3noc(C)n3)CCC2)CC1,"[-0.133735, -0.240236, 0.625033, -0.568947, -0.231613, 0.010592, -0.043317, -0.221947, 0.152028, -0.290652, 0.206087, 0.27491, -0.296787, -0.092986, 0.507664, -0.458612, -0.517774, -0.21107, -0.121984, -0.21107, -0.221947, -0.043317, 0.11801, 0.11801, 0.11801, 0.189319, 0.189319, 0.326678, 0.134336, 0.134336, 0.131942, 0.131942, 0.091609, 0.36304, 0.36304, 0.175253, 0.175253, 0.175253, 0.119418, 0.119418, 0.092051, 0.092051, 0.119418, 0.119418, 0.131942, 0.131942, 0.134336, 0.134336]"
Cc1nc(C)n(CCc2ccc(C(=O)[O-])cc2)c1C,"[-0.367879, 0.149405, -0.673047, 0.34705, -0.420641, -0.080045, -0.015205, -0.202381, 0.103575, -0.1484, -0.120739, -0.068408, 0.714594, -0.829328, -0.828686, -0.119492, -0.148662, 0.071873, -0.374118, 0.120256, 0.120256, 0.120256, 0.14172, 0.14172, 0.14172, 0.090063, 0.090063, 0.096808, 0.096808, 0.116372, 0.116012, 0.116012, 0.116372, 0.1287, 0.1287, 0.1287]"
IC12C3C4C5(C([O-])=O)C3C1C5C24,"[-0.197329, 0.077127, -0.078024, -0.062415, -0.045036, 0.708499, -0.846956, -0.840033, -0.055533, -0.080252, -0.058511, -0.077085, 0.09643, 0.084823, 0.090578, 0.096228, 0.090913, 0.096577]"
C[NH+](C)CCC#CC(O)(c1ccccc1)c1ccccc1,"[-0.243817, 0.072559, -0.243817, -0.029136, -0.12012, -0.046957, -0.229834, 0.337993, -0.603716, 0.020096, -0.1339, -0.09484, -0.106302, -0.09484, -0.1339, 0.020096, -0.1339, -0.09484, -0.106302, -0.09484, -0.1339, 0.143846, 0.143846, 0.143846, 0.347458, 0.143846, 0.143846, 0.143846, 0.111949, 0.111949, 0.126177, 0.126177, 0.438155, 0.107205, 0.107315, 0.105597, 0.107315, 0.107205, 0.107205, 0.107315, 0.105597, 0.107315, 0.107205]"
CCOC(=O)c1oc2c(c1C)c(=O)oc1ccccc21,"[-0.367415, 0.129579, -0.28794, 0.569394, -0.599389, -0.031203, -0.136472, 0.263453, -0.262709, 0.164563, -0.362706, 0.631131, -0.607283, -0.271453, 0.265873, -0.200576, -0.043315, -0.113547, -0.083487, -0.104941, 0.120456, 0.120456, 0.120456, 0.072303, 0.072303, 0.13874, 0.13874, 0.13874, 0.150011, 0.11953, 0.123508, 0.133205]"
Cc1nsc2c1C([NH+]1CCCCC1)CC([NH3+])C2,"[-0.415513, 0.318417, -0.503732, 0.193819, 0.044142, -0.152243, 0.103005, -0.007879, -0.055731, -0.141731, -0.133836, -0.141731, -0.055731, -0.257848, 0.214918, -0.476493, -0.240428, 0.14713, 0.14713, 0.14713, 0.124544, 0.324572, 0.112281, 0.112281, 0.089908, 0.089908, 0.083034, 0.083034, 0.089908, 0.089908, 0.112281, 0.112281, 0.128541, 0.128541, 0.094423, 0.40378, 0.40378, 0.40378, 0.140211, 0.140211]"
[NH3+]CCCc1c(F)ccc(Br)c1F,"[-0.459467, 0.047782, -0.168117, -0.12123, -0.111905, 0.258478, -0.146997, -0.23372, -0.091326, -0.033325, -0.103851, 0.217213, -0.129818, 0.402213, 0.402213, 0.402213, 0.093665, 0.093665, 0.093768, 0.093768, 0.096515, 0.096515, 0.160317, 0.141429]"
Cc1cccc(C(=O)OCC(N)=O)c1I,"[-0.376047, 0.144343, -0.137021, -0.077277, -0.10746, -0.091017, 0.613804, -0.583823, -0.265379, -0.08152, 0.646866, -0.701577, -0.713028, -0.026983, -0.060744, 0.125803, 0.125803, 0.125803, 0.123388, 0.117553, 0.133187, 0.135579, 0.135579, 0.397083, 0.397083]"
Cc1nc(C)c2c(c1C(=O)[O-])-c1ccc(Cl)cc1C2=O,"[-0.412782, 0.351331, -0.503323, 0.355358, -0.412965, -0.210229, 0.081817, -0.187339, 0.719444, -0.7996, -0.801562, 0.028381, -0.081949, -0.136761, 0.156072, -0.132374, -0.140094, -0.064493, 0.458196, -0.513235, 0.132072, 0.142158, 0.143786, 0.139572, 0.139359, 0.12957, 0.121589, 0.150532, 0.147469]"
CC(C)(C)n1c(N2CC[NH2+]CC2)nc2cccnc12,"[-0.41576, 0.383989, -0.41576, -0.41576, -0.187332, 0.4177, -0.245971, -0.053732, -0.024049, -0.178263, -0.024049, -0.053732, -0.589405, 0.124685, -0.101581, -0.166251, 0.083233, -0.399323, 0.24699, 0.120684, 0.120684, 0.120684, 0.120684, 0.120684, 0.120684, 0.120684, 0.120684, 0.120684, 0.092271, 0.092271, 0.117166, 0.117166, 0.367752, 0.367752, 0.117166, 0.117166, 0.092271, 0.092271, 0.135204, 0.127954, 0.091806]"
O=C([O-])c1scc2c1CN(Cc1ccccc1)C2,"[-0.832752, 0.710014, -0.797532, -0.191685, 0.040986, -0.226051, 0.0425, 0.047654, -0.0593, -0.228751, -0.074269, 0.08413, -0.152753, -0.098328, -0.112342, -0.098328, -0.152753, -0.056176, 0.173657, 0.077419, 0.077419, 0.075292, 0.075292, 0.10435, 0.106671, 0.104016, 0.106671, 0.10435, 0.075299, 0.075299]"
COc1cc(CNC(=O)c2ccc(N3CCC(C)=N3)cc2)ccc1C,"[-0.131742, -0.227427, 0.205626, -0.292197, 0.088255, 0.003193, -0.394204, 0.561928, -0.703996, -0.085996, -0.094955, -0.19068, 0.16326, -0.034569, -0.034499, -0.22488, 0.327599, -0.414678, -0.398215, -0.19068, -0.094955, -0.194282, -0.142724, 0.042094, -0.356242, 0.105473, 0.105473, 0.105473, 0.127084, 0.084418, 0.084418, 0.329944, 0.120068, 0.118333, 0.08304, 0.08304, 0.118001, 0.118001, 0.138666, 0.138666, 0.138666, 0.118333, 0.120068, 0.120436, 0.110973, 0.115463, 0.115463, 0.115463]"
P([O-])([O-])(=O)C(P([O-])(=O)C)Nc1ncccc1C,"[1.345841, -0.962534, -0.956066, -0.981514, -0.336462, 1.151065, -0.822327, -0.874081, -0.580559, -0.247752, 0.311495, -0.353384, 0.073695, -0.295559, -0.160221, 0.035704, -0.34265, 0.08342, 0.06267, 0.101306, 0.103354, 0.264488, 0.026254, 0.03242, 0.042028, 0.112294, 0.050443, 0.116632]"
c1csc(-c2n[nH]c(C[NH+]3CCOCC34CCCC4)n2)c1,"[-0.116878, -0.179089, 0.078079, -0.069174, 0.31141, -0.379732, -0.133896, 0.332988, -0.147569, -0.051365, -0.087972, 0.051844, -0.331693, -0.029423, 0.20454, -0.212803, -0.11325, -0.11325, -0.212803, -0.530118, -0.132182, 0.136332, 0.167642, 0.383992, 0.17202, 0.17202, 0.327762, 0.137543, 0.137543, 0.081862, 0.081862, 0.098971, 0.098971, 0.107927, 0.107927, 0.075319, 0.075319, 0.075319, 0.075319, 0.107927, 0.107927, 0.13283]"
CC(=O)Nc1sc2c(c1-c1nsc(=O)o1)CCCC2,"[-0.49591, 0.684258, -0.663514, -0.377761, 0.175488, 0.019668, -0.028402, 0.037109, -0.212125, 0.436335, -0.444861, 0.134217, 0.512821, -0.501551, -0.232422, -0.150062, -0.123581, -0.11577, -0.143105, 0.169817, 0.169817, 0.169817, 0.323011, 0.087865, 0.087865, 0.07439, 0.07439, 0.07572, 0.07572, 0.090377, 0.090377]"
O=C([O-])c1c2ccccc2nc2cc(O)cc(O)c12,"[-0.732036, 0.68256, -0.736538, -0.048438, -0.00477, -0.127378, -0.103979, -0.065718, -0.186921, 0.238385, -0.51791, 0.278218, -0.414923, 0.390435, -0.53793, -0.379473, 0.338095, -0.560935, -0.120837, 0.116111, 0.110555, 0.112223, 0.115852, 0.147332, 0.468455, 0.154806, 0.384761]"
C=CCN1C(=O)c2ccccc2N[C@@]1(C)C(C)(C)C,"[-0.342795, -0.052452, -0.009064, -0.228599, 0.51712, -0.676273, -0.17449, -0.073506, -0.157885, -0.056381, -0.221788, 0.252509, -0.463068, 0.334137, -0.440498, 0.169973, -0.379226, -0.379226, -0.379226, 0.141365, 0.141365, 0.098171, 0.095098, 0.095098, 0.108233, 0.108771, 0.10961, 0.133587, 0.328501, 0.13837, 0.13837, 0.13837, 0.109537, 0.109537, 0.109537, 0.109537, 0.109537, 0.109537, 0.109537, 0.109537, 0.109537]"
C[NH+]1CCc2oc(N)c(C(=O)C3CCCCC3)c2C1,"[-0.243677, 0.026526, -0.028843, -0.211066, 0.138955, -0.232641, 0.472124, -0.644057, -0.333564, 0.459385, -0.6007, -0.096787, -0.138651, -0.114229, -0.124956, -0.120363, -0.132614, -0.070605, -0.037586, 0.144026, 0.144026, 0.144026, 0.344924, 0.122634, 0.122634, 0.121357, 0.121357, 0.387599, 0.387599, 0.079714, 0.068972, 0.068972, 0.067068, 0.067068, 0.066797, 0.066797, 0.067068, 0.067068, 0.068972, 0.068972, 0.117848, 0.117848]"
CCN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)CC)CC1,"[-0.355181, 0.032487, -0.120635, -0.226829, 0.466763, -0.654834, 0.000774, 0.053259, -0.14294, -0.088722, -0.104307, -0.088722, -0.14294, -0.185675, -0.005562, -0.336649, 1.199986, -0.664022, -0.664022, -0.276313, -0.297263, -0.005562, -0.185675, 0.113721, 0.113721, 0.113721, 0.074177, 0.074177, 0.111354, 0.111354, 0.111354, 0.113256, 0.107638, 0.103637, 0.107638, 0.113256, 0.099352, 0.099352, 0.079889, 0.079889, 0.169998, 0.169998, 0.122207, 0.122207, 0.122207, 0.079889, 0.079889, 0.099352, 0.099352]"
S(c1ccccc1)CC(O)C1OC(O)=C(OC)C1=O,"[-0.1791, 0.075316, -0.139981, -0.085791, -0.100878, -0.09121, -0.137318, -0.215765, 0.245138, -0.62381, 0.025983, -0.278041, 0.447933, -0.467537, -0.135601, -0.199651, -0.12488, 0.332906, -0.587853, 0.112804, 0.110044, 0.108267, 0.112686, 0.118808, 0.115787, 0.118258, 0.068699, 0.44447, 0.12546, 0.496272, 0.101596, 0.107829, 0.099163]"
COC1=CC23CCC[NH+]2CCc2cc4c(cc2C3C1O)OCO4,"[-0.129874, -0.197088, 0.187424, -0.3922, 0.238532, -0.199141, -0.136394, -0.040638, -0.059018, -0.037781, -0.17477, 0.042805, -0.255694, 0.160205, 0.157935, -0.252848, 0.026801, -0.137721, 0.166577, -0.609295, -0.279531, 0.22361, -0.281592, 0.109878, 0.109878, 0.109878, 0.163617, 0.099201, 0.099201, 0.09238, 0.09238, 0.115896, 0.115896, 0.340395, 0.12129, 0.12129, 0.106138, 0.106138, 0.14513, 0.139217, 0.109433, 0.065188, 0.437871, 0.0897, 0.0897]"
COc1cc(C=Cc2cc(=O)n3ncnc3[nH]2)cc(OC)c1OC,"[-0.126146, -0.210944, 0.184216, -0.300017, 0.127948, -0.056295, -0.203776, 0.32821, -0.418687, 0.554743, -0.639895, -0.028701, -0.393761, 0.213342, -0.570766, 0.466158, -0.340345, -0.300017, 0.184216, -0.210944, -0.126146, 0.017497, -0.233454, -0.139572, 0.104717, 0.104717, 0.104717, 0.134047, 0.126688, 0.157834, 0.180474, 0.159263, 0.403451, 0.134047, 0.104717, 0.104717, 0.104717, 0.099677, 0.099677, 0.099677]"
COc1ccc(NC=C2C(=O)c3ccccc3N2C)cc1,"[-0.126991, -0.252254, 0.243061, -0.208627, -0.168515, 0.182572, -0.25788, 0.059205, -0.105442, 0.370279, -0.664899, -0.133542, -0.073176, -0.139643, -0.058979, -0.196503, 0.159061, -0.124754, -0.221747, -0.168515, -0.208627, 0.105182, 0.105182, 0.105182, 0.131508, 0.136689, 0.307158, 0.130391, 0.109668, 0.11046, 0.111769, 0.127923, 0.115536, 0.115536, 0.115536, 0.136689, 0.131508]"
Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,"[-0.400797, 0.31272, -0.287748, -0.088311, 0.412786, -0.468208, 0.321127, -0.493837, 0.468985, -0.272425, 0.257245, -0.216106, -0.104532, 0.04881, -0.144088, -0.105499, -0.090029, -0.155829, 0.08613, -0.263897, -0.268478, 0.153568, 0.158452, 0.151438, 0.12171, 0.138529, 0.124888, 0.115275, 0.107692, 0.109528, 0.117352, 0.15355]"
O=C(N/N=C/C=C/c1ccccc1)c1oc(C)cc1,"[-0.668693, 0.489913, -0.247585, -0.2476, 0.08346, -0.153627, -0.101866, 0.091403, -0.145059, -0.098246, -0.098076, -0.098727, -0.136211, 0.029618, -0.192403, 0.323801, -0.421865, -0.273754, -0.161209, 0.333445, 0.116572, 0.123405, 0.113715, 0.114435, 0.109979, 0.106447, 0.109979, 0.114435, 0.146315, 0.146315, 0.146315, 0.169292, 0.176076]"
CS(=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1,"[-0.477593, 0.656863, -0.685814, 0.107575, -0.327553, -0.33235, 0.110564, 0.019835, 0.007906, -0.100024, -0.127124, 0.142014, -0.112364, -0.082313, -0.133114, 0.770718, -0.258789, -0.258789, -0.258789, -0.082313, -0.112364, 0.188022, 0.188022, 0.188022, 0.168463, 0.139139, 0.139139, 0.129718, 0.131788, 0.131788, 0.129718]"
O=C(Nc1cc2[nH]c3c(c2cc1)CC(C=O)(C)CC3)C,"[-0.752014, 0.670845, -0.438469, 0.217644, -0.294968, 0.180028, -0.342083, 0.15243, -0.103935, -0.056492, -0.123357, -0.226824, -0.177881, 0.10032, 0.36015, -0.499864, -0.379995, -0.157399, -0.172015, -0.486346, 0.369497, 0.147329, 0.361048, 0.113673, 0.116281, 0.079957, 0.097534, 0.058893, 0.110017, 0.114327, 0.116978, 0.083486, 0.090693, 0.093265, 0.105197, 0.156435, 0.147861, 0.167753]"
COC(=O)C(C)n1c(C(F)(F)F)nc2c1NCCC2,"[-0.131692, -0.231282, 0.576562, -0.571044, 0.043565, -0.374217, -0.076336, 0.011802, 0.739907, -0.247777, -0.247777, -0.247777, -0.511008, 0.083015, 0.197707, -0.439149, 0.031519, -0.14699, -0.160939, 0.117109, 0.117109, 0.117109, 0.146906, 0.12914, 0.12914, 0.12914, 0.326476, 0.069347, 0.069347, 0.086003, 0.086003, 0.08954, 0.08954]"
COc1ccc(-c2nc(SC)n(C(C)=O)n2)cc1,"[-0.132815, -0.235728, 0.279744, -0.217363, -0.07577, -0.032961, 0.336189, -0.485649, 0.254581, 0.017768, -0.346301, -0.020178, 0.6464, -0.504094, -0.575003, -0.425569, -0.068367, -0.237731, 0.105786, 0.115624, 0.105605, 0.138715, 0.109484, 0.173549, 0.144845, 0.148593, 0.179921, 0.175773, 0.173363, 0.114213, 0.137377]"
C[NH2+]C(C)c1csc(N2c3ccccc3CC2C)n1,"[-0.198141, -0.172454, 0.147068, -0.395128, 0.155149, -0.283787, 0.045086, 0.279382, -0.160751, 0.134517, -0.202872, -0.087518, -0.126627, -0.140051, 0.036511, -0.215318, 0.196667, -0.390244, -0.511296, 0.133808, 0.123928, 0.137184, 0.353668, 0.368337, 0.098744, 0.135776, 0.130947, 0.134251, 0.189029, 0.114612, 0.112065, 0.107135, 0.117804, 0.107928, 0.110674, 0.054304, 0.113515, 0.125251, 0.120844]"
O=C1CC(CCNC(=O)c2ncccc2N2CCCCC2)=NC=[NH+]1,"[-0.515933, 0.659356, -0.457164, 0.503278, -0.286959, 0.048386, -0.397481, 0.517107, -0.65435, 0.001231, -0.40164, 0.049879, -0.118346, -0.156172, 0.134561, -0.132342, -0.023763, -0.145389, -0.119093, -0.145389, -0.023763, -0.449332, 0.396105, -0.337735, 0.259533, 0.259533, 0.164762, 0.164762, 0.079356, 0.079356, 0.352373, 0.086495, 0.123631, 0.131507, 0.072192, 0.072192, 0.081608, 0.081608, 0.069069, 0.069069, 0.081608, 0.081608, 0.072192, 0.072192, 0.176342, 0.423965]"
COc1cccc(C(=O)N2CC([NH+](C)C)Cc3ccccc32)c1F,"[-0.130447, -0.219518, 0.156057, -0.207463, -0.073929, -0.1235, -0.155868, 0.523218, -0.625305, -0.153504, -0.09519, 0.110252, 0.045088, -0.247038, -0.247792, -0.23409, 0.052395, -0.142294, -0.098677, -0.088218, -0.160918, 0.104801, 0.159563, -0.130212, 0.107201, 0.107234, 0.117123, 0.140397, 0.11769, 0.125052, 0.115298, 0.127776, 0.109579, 0.338683, 0.144832, 0.152601, 0.144128, 0.150466, 0.149912, 0.126051, 0.123033, 0.120122, 0.118471, 0.111563, 0.11273, 0.122649]"
C[NH+](C)CC(CS(=O)(=O)c1ccccc1)[NH+](C)C,"[-0.246877, 0.085328, -0.246877, -0.134911, 0.117375, -0.392608, 1.125577, -0.635072, -0.635072, -0.121667, -0.074322, -0.087657, -0.055509, -0.087657, -0.074322, 0.051996, -0.261145, -0.261145, 0.149188, 0.149188, 0.149188, 0.329073, 0.149188, 0.149188, 0.149188, 0.151624, 0.151624, 0.111648, 0.186367, 0.186367, 0.131355, 0.127126, 0.122776, 0.127126, 0.131355, 0.331162, 0.158638, 0.158638, 0.158638, 0.158638, 0.158638, 0.158638]"
[O-]C(=O)[C@H]1O[C@@H]([n+]2cc([C@H]3[N@@H+](C)CCC3)ccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-0.767818, 0.677645, -0.772786, -0.016399, -0.306015, 0.192387, 0.078193, 0.013468, 0.016334, 0.069694, 0.052273, -0.265151, -0.043261, -0.137764, -0.191063, -0.043605, -0.108797, 0.064869, 0.112709, -0.571624, 0.130915, -0.618211, 0.136775, -0.62147, 0.106084, 0.125876, 0.147939, 0.142616, 0.330893, 0.153374, 0.139216, 0.14829, 0.117865, 0.113832, 0.093517, 0.095672, 0.119662, 0.100563, 0.18012, 0.168414, 0.158827, 0.093101, 0.438348, 0.066011, 0.439158, 0.05926, 0.380064]"
Cc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1,"[-0.38827, 0.198832, -0.15273, -0.068622, -0.132523, 1.080109, -0.658548, -0.658548, -0.164291, -0.148504, -0.117505, -0.124566, -0.140891, -0.018019, 0.350016, -0.542245, -0.068622, -0.15273, 0.129741, 0.129741, 0.129741, 0.131868, 0.129654, 0.149428, 0.090989, 0.090989, 0.082788, 0.082788, 0.083435, 0.083435, 0.096703, 0.096703, 0.138127, 0.129654, 0.131868]"
Cn1c(Sc2ccc(C#N)cn2)nnc1C(F)F,"[-0.237421, 0.035243, 0.209011, -0.035983, 0.238199, -0.152389, -0.022584, 0.005228, 0.319278, -0.480624, 0.107402, -0.375163, -0.329234, -0.334044, 0.123825, 0.384285, -0.216421, -0.217841, 0.140971, 0.140971, 0.140971, 0.155695, 0.162935, 0.13473, 0.102958]"
CCS(=O)(=O)c1nsc(NC(=O)c2cccs2)n1,"[-0.29439, -0.260931, 1.11478, -0.639379, -0.636757, 0.214673, -0.41756, 0.204213, 0.364213, -0.385748, 0.565766, -0.544819, -0.171115, -0.074434, -0.116518, -0.14206, 0.131052, -0.477701, 0.116462, 0.116767, 0.138451, 0.170736, 0.17211, 0.37696, 0.143409, 0.147988, 0.18383]"
O=c1c2n[nH]c(=O)n2ccn1-c1ccc(F)c(F)c1,"[-0.598651, 0.463439, 0.128095, -0.301738, -0.22818, 0.606172, -0.677113, -0.094522, -0.063271, -0.057482, -0.080504, 0.172061, -0.153571, -0.185088, 0.175353, -0.135159, 0.193575, -0.133575, -0.276247, 0.405062, 0.160815, 0.170358, 0.149079, 0.167537, 0.193555]"
COc1ccc(OC)c2c(N)cc(C(F)(F)F)nc12,"[-0.133112, -0.239733, 0.176978, -0.206328, -0.194191, 0.20505, -0.257034, -0.132787, -0.168795, 0.361246, -0.611768, -0.314463, 0.072901, 0.741885, -0.253074, -0.253074, -0.253074, -0.473667, 0.146126, 0.109304, 0.109304, 0.109304, 0.134407, 0.1417, 0.103395, 0.103395, 0.103395, 0.357608, 0.357608, 0.15749]"
C=C[C@@H](O)c1cnccc1NC(=O)OC(C)(C)C,"[-0.320198, -0.11587, 0.23223, -0.617242, -0.101185, 0.085395, -0.470496, 0.114712, -0.25243, 0.258709, -0.453718, 0.770914, -0.669921, -0.328021, 0.456303, -0.435194, -0.435194, -0.435194, 0.141497, 0.141497, 0.117736, 0.063076, 0.433361, 0.090321, 0.095136, 0.126475, 0.343315, 0.129332, 0.129332, 0.129332, 0.129332, 0.129332, 0.129332, 0.129332, 0.129332, 0.129332]"
Cn1cnc(CCNC(=O)c2ccccc2-n2cccn2)n1,"[-0.270567, 0.220587, 0.098253, -0.563808, 0.364846, -0.238344, 0.051501, -0.395332, 0.554145, -0.673571, -0.109014, -0.103845, -0.089847, -0.074297, -0.157101, 0.113138, 0.142028, -0.065862, -0.231184, 0.01348, -0.415009, -0.466455, 0.139155, 0.139155, 0.139155, 0.165097, 0.121094, 0.121094, 0.080631, 0.080631, 0.366632, 0.129736, 0.118744, 0.121655, 0.132863, 0.156388, 0.151485, 0.132743]"
CCc1c(-c2nc(-c3ccc(C#N)cn3)no2)cnn1CC(C)C,"[-0.317621, -0.144982, 0.154925, -0.203828, 0.42501, -0.517928, 0.285968, 0.205813, -0.141102, -0.03102, 0.005536, 0.317428, -0.479705, 0.101816, -0.377435, -0.322683, -0.058088, 0.018303, -0.387787, 0.142802, -0.098886, 0.107143, -0.362024, -0.367209, 0.108499, 0.108499, 0.108499, 0.106693, 0.106693, 0.157334, 0.160122, 0.132612, 0.147576, 0.105078, 0.105078, 0.048442, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404]"
O=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1,"[-0.679279, 0.727997, -0.35963, 0.174242, -0.346975, 0.445076, -0.205334, -0.205334, 0.224724, -0.149313, -0.149313, 0.654989, -0.211025, -0.211025, -0.211025, 0.610365, -0.628034, -0.468343, 0.416166, 0.162319, 0.408753]"
COc1ccc(Cn2c(=O)c(=O)oc3ccccc23)cc1OC,"[-0.122616, -0.249261, 0.137693, -0.19195, -0.160783, 0.074828, -0.060525, -0.08867, 0.381814, -0.566406, 0.515743, -0.527037, -0.205328, 0.17634, -0.183217, -0.085077, -0.086388, -0.155144, 0.070938, -0.271617, 0.160687, -0.194076, -0.135297, 0.102005, 0.102005, 0.102005, 0.131722, 0.113802, 0.122076, 0.122076, 0.153243, 0.121741, 0.122042, 0.128541, 0.138075, 0.102005, 0.102005, 0.102005]"
Brc1c(NCC2(CO)CCC2)nc(N)nc1,"[-0.091354, -0.125608, 0.402352, -0.446337, -0.032028, 0.098573, 0.076543, -0.596868, -0.186848, -0.128151, -0.187107, -0.583241, 0.623956, -0.70265, -0.549189, 0.135526, 0.295095, 0.05974, 0.067328, 0.04692, 0.05124, 0.424247, 0.073929, 0.069549, 0.071469, 0.066887, 0.0953, 0.074867, 0.383761, 0.39509, 0.117008]"
[S@@+]1(O)[C@](c2ccncc2)(C(=S)NC)CCCC1,"[0.663798, -0.494678, -0.029248, 0.061875, -0.18064, 0.122256, -0.410895, 0.127608, -0.183899, 0.287897, -0.623536, -0.189813, -0.187002, -0.186389, -0.141514, -0.106934, -0.266713, 0.501666, 0.140293, 0.107893, 0.102756, 0.159492, 0.361691, 0.132976, 0.110362, 0.121112, 0.137879, 0.121424, 0.111444, 0.087774, 0.111174, 0.094, 0.150679, 0.185213]"
S(=O)(=O)(N1C(=NCC=C)S[C@@H](C)C1=O)c1ccccc1,"[1.18923, -0.586025, -0.581454, -0.364804, 0.306098, -0.400538, 0.036761, -0.049772, -0.363524, -0.083727, -0.052908, -0.344166, 0.558269, -0.529946, -0.130238, -0.063919, -0.092222, -0.040035, -0.097752, -0.042954, 0.084125, 0.080657, 0.098128, 0.142866, 0.138512, 0.160339, 0.137961, 0.122328, 0.126926, 0.13248, 0.128419, 0.119056, 0.128748, 0.133082]"
CN(C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)C1CC1,"[-0.215667, -0.097141, 0.453315, -0.592378, -0.077816, 1.074545, -0.641293, -0.663354, -0.120711, -0.052896, -0.15766, 0.183445, -0.130404, -0.162411, -0.013985, -0.16049, -0.120352, -0.117173, -0.173281, 0.074081, -0.264789, -0.243693, 0.117038, 0.117038, 0.117038, 0.129325, 0.148679, 0.148679, 0.129325, 0.10103, 0.10103, 0.080441, 0.080441, 0.080441, 0.080441, 0.10103, 0.10103, 0.081592, 0.126377, 0.126377, 0.126377, 0.126377]"
CCC(C)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,"[-0.320433, -0.151734, 0.244512, -0.398192, -0.38808, 0.179404, -0.455902, 0.246124, 0.016875, -0.126538, -0.092688, -0.091902, -0.092688, -0.126538, -0.076685, -0.165455, 0.155563, -0.374616, -0.125632, -0.17981, 0.20039, -0.407032, 0.538682, -0.647991, 0.101841, 0.101841, 0.101841, 0.083525, 0.083525, 0.041033, 0.119692, 0.119692, 0.119692, 0.083375, 0.116712, 0.11026, 0.109465, 0.11026, 0.116712, 0.115405, 0.121335, 0.121335, 0.121335, 0.118913, 0.136184, 0.38639]"
[NH3+]C(c1cccc(F)c1Br)C(F)(F)F,"[-0.418698, -0.044273, 0.016372, -0.145633, -0.050191, -0.199705, 0.264941, -0.148379, -0.066553, -0.043909, 0.732062, -0.240462, -0.240462, -0.240462, 0.395989, 0.395989, 0.395989, 0.189981, 0.150714, 0.130165, 0.166525]"
Brc1csc2snc(-c3cnoc3)c12,"[-0.072136, 0.073845, -0.239479, 0.169282, -0.08812, 0.225791, -0.446859, 0.252547, -0.086814, 0.021291, -0.29493, -0.028833, 0.040878, -0.084535, 0.202316, 0.180392, 0.175366]"
C[NH+](C)CC(=O)n1c(COc2ccccc2)nc2ccccc12,"[-0.247878, 0.098386, -0.247878, -0.209447, 0.553024, -0.489554, -0.175409, 0.350687, -0.032221, -0.272848, 0.265913, -0.234791, -0.070249, -0.144715, -0.070249, -0.234791, -0.506341, 0.158248, -0.155438, -0.101926, -0.090156, -0.174555, 0.098006, 0.148449, 0.148449, 0.148449, 0.332239, 0.148449, 0.148449, 0.148449, 0.186979, 0.186979, 0.119471, 0.119471, 0.133293, 0.109396, 0.106036, 0.109396, 0.133293, 0.133594, 0.115239, 0.115611, 0.142494]"
Cc1ccsc1-c1cc(-c2ccncc2)[nH]c(=O)c1C#N,"[-0.361861, 0.127665, -0.179689, -0.182254, 0.065833, -0.121664, 0.184364, -0.290253, 0.276091, 0.066059, -0.169513, 0.113056, -0.415345, 0.113056, -0.169513, -0.325346, 0.562683, -0.676071, -0.194674, 0.342787, -0.509573, 0.124216, 0.124216, 0.124216, 0.140706, 0.167986, 0.169719, 0.151473, 0.103846, 0.103846, 0.151473, 0.382467]"
S(c1nc(N)nc(N)c1Cc1cc(CC)c(OC)c(CC)c1)C,"[-0.059443, 0.216909, -0.593411, 0.618695, -0.7235, -0.695609, 0.468465, -0.658897, -0.185753, -0.174082, 0.102433, -0.214539, 0.015097, -0.106482, -0.316551, 0.116416, -0.282811, -0.129285, 0.017236, -0.104931, -0.32243, -0.220998, -0.338747, 0.377233, 0.377047, 0.37618, 0.375676, 0.089631, 0.112121, 0.106001, 0.076385, 0.081761, 0.102648, 0.100962, 0.101074, 0.093197, 0.094268, 0.108522, 0.074893, 0.082743, 0.10427, 0.103758, 0.096842, 0.113375, 0.13665, 0.128401, 0.15858]"
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,"[-0.605507, 0.607701, -0.332255, 0.177973, -0.108748, -0.032835, -0.25121, 0.077148, -0.370056, 0.14573, 0.135919, -0.395789, -0.245786, -0.240006, 0.267767, -0.67045, -0.232954, 0.010444, -0.356925, 0.069816, 0.113532, 0.16155, 0.16155, 0.096713, 0.120369, 0.120369, 0.120369, 0.10658, 0.10658, 0.094713, 0.094713, 0.028562, 0.436753, 0.093462, 0.093462, 0.07462, 0.108709, 0.108709, 0.108709]"
O=C1N(C)C(N)=N[C@@]([C@H]2[C@H](c3cc(-c4cnccc4)ccc3)C2)(C)C1,"[-0.649101, 0.59551, -0.171692, -0.20585, 0.549961, -0.720014, -0.704381, 0.340614, -0.109602, -0.072717, 0.105965, -0.192683, 0.060622, 0.020626, 0.061567, -0.428659, 0.095677, -0.13981, -0.080721, -0.156563, -0.086796, -0.15209, -0.270321, -0.410933, -0.367303, 0.122238, 0.122238, 0.122238, 0.373275, 0.373275, 0.091042, 0.099808, 0.113697, 0.094383, 0.09453, 0.129744, 0.126579, 0.11162, 0.10852, 0.108664, 0.120777, 0.120777, 0.122779, 0.122779, 0.122779, 0.143476, 0.143476]"
CCc1noc(C)c1CS(=O)(=O)c1ncc[nH]1,"[-0.314642, -0.122602, 0.198475, -0.357473, -0.083886, 0.286102, -0.416437, -0.12793, -0.307631, 1.103645, -0.639721, -0.639721, 0.111569, -0.446445, -0.03461, -0.025881, -0.209032, 0.107774, 0.107774, 0.107774, 0.101917, 0.101917, 0.155398, 0.155398, 0.155398, 0.181783, 0.181783, 0.134199, 0.152254, 0.38285]"
O=C1c2c(c(OC)cc(OC)c2)[C@]2(O)[C@H](CO)[C@H]1C[C@@H](O)C2,"[-0.547187, 0.452618, -0.037361, -0.136017, 0.24698, -0.190818, -0.137066, -0.322406, 0.294044, -0.232148, -0.127278, -0.267741, 0.317872, -0.63678, -0.105532, 0.115064, -0.624937, -0.105251, -0.209044, 0.274684, -0.659389, -0.314931, 0.120228, 0.111095, 0.111455, 0.159797, 0.113797, 0.106363, 0.106181, 0.122312, 0.390811, 0.091325, 0.050527, 0.050547, 0.437624, 0.08908, 0.10552, 0.098368, 0.029194, 0.440837, 0.106287, 0.111276]"
CC(C)(CNc1snc(Cl)c1C#N)[NH+]1CCOCC1,"[-0.440755, 0.298204, -0.440755, -0.094259, -0.254669, 0.1947, 0.193543, -0.475765, 0.29984, -0.055852, -0.233114, 0.350055, -0.529764, -0.064598, -0.091981, 0.03806, -0.339006, 0.03806, -0.091981, 0.148487, 0.148487, 0.148487, 0.148487, 0.148487, 0.148487, 0.127928, 0.127928, 0.308394, 0.329916, 0.137292, 0.137292, 0.091445, 0.091445, 0.091445, 0.091445, 0.137292, 0.137292]"
CC(C)(C)OC(=O)N1CCCn2cc(CCCO)nc21,"[-0.432135, 0.455932, -0.432135, -0.432135, -0.349494, 0.724229, -0.650633, -0.270257, -0.007179, -0.178224, -0.014818, -0.035481, -0.213665, 0.18424, -0.165017, -0.17057, 0.135924, -0.661253, -0.641274, 0.389235, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.093644, 0.093644, 0.107641, 0.107641, 0.090514, 0.090514, 0.151293, 0.09005, 0.09005, 0.081435, 0.081435, 0.051993, 0.051993, 0.438138]"
Cc1conc1NCc1cc(Br)ccc1O,"[-0.339458, -0.031293, -0.006804, -0.061379, -0.464452, 0.296003, -0.403471, 0.008625, -0.017922, -0.180678, 0.08497, -0.163043, -0.122934, -0.229931, 0.283192, -0.541853, 0.12633, 0.12633, 0.12633, 0.15968, 0.330271, 0.076206, 0.076206, 0.125538, 0.12989, 0.15126, 0.462385]"
O(C(c1ccccc1)(c1ccccc1)CC#CC[NH+](CC)CC)C,"[-0.29938, 0.225464, 0.005521, -0.133658, -0.099034, -0.109013, -0.093878, -0.132208, 0.00845, -0.12423, -0.094887, -0.099479, -0.096501, -0.12523, -0.179353, -0.031595, -0.174503, -0.002739, -0.021238, 0.011785, -0.359307, 0.011983, -0.35868, -0.124813, 0.108838, 0.108294, 0.106744, 0.107914, 0.107646, 0.101927, 0.107575, 0.107326, 0.108038, 0.104327, 0.129907, 0.1267, 0.142236, 0.153027, 0.329529, 0.103914, 0.104274, 0.125617, 0.119316, 0.133784, 0.102397, 0.106369, 0.115656, 0.126506, 0.132913, 0.085753, 0.103527, 0.086468]"
CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC1(CCOC1)O2,"[-0.358563, -0.001412, -0.154845, -0.153738, -0.06083, 0.059138, -0.379177, 0.069614, -0.572641, 0.216934, -0.670147, -0.196405, -0.169693, 0.090359, -0.384648, 0.223522, -0.208096, -0.214633, 0.298207, -0.245618, 0.084792, -0.370236, -0.017287, -0.359472, 0.102426, 0.102426, 0.102426, 0.057595, 0.07255, 0.07255, 0.074047, 0.074047, 0.053025, 0.109658, 0.109658, 0.109658, 0.057729, 0.057729, 0.452342, 0.033319, 0.360605, 0.080795, 0.080795, 0.075659, 0.075659, 0.11099, 0.11099, 0.11099, 0.093631, 0.093631, 0.093657, 0.093657, 0.100595, 0.100595, 0.054728, 0.054728, 0.070996, 0.070996]"
CC(C)n1c2ccccc2c2nn3nnnc3nc12,"[-0.393944, 0.235507, -0.393944, -0.12752, 0.15929, -0.184077, -0.045199, -0.118646, -0.069209, -0.066008, 0.113134, -0.196743, 0.170116, -0.192533, -0.073206, -0.413345, 0.396059, -0.433922, 0.296968, 0.125273, 0.125273, 0.125273, 0.068323, 0.125273, 0.125273, 0.125273, 0.145901, 0.12431, 0.117833, 0.129214]"
c1coc(C[NH2+][C@H]2[C@@H](c3ccco3)[C@H]3CC[C@@H]2C3)c1,"[-0.205083, 0.030694, -0.170809, 0.169349, -0.083656, -0.224432, 0.091213, -0.126582, 0.183015, -0.24094, -0.202215, 0.016841, -0.175841, 0.006918, -0.165497, -0.166652, -0.034955, -0.199503, -0.233314, 0.151565, 0.132199, 0.151863, 0.147793, 0.323102, 0.30937, 0.105646, 0.101393, 0.163266, 0.150631, 0.130861, 0.073632, 0.074267, 0.086285, 0.093363, 0.085422, 0.081287, 0.103535, 0.096335, 0.169634]"
CC(C)(C#N)C(=O)N1CCc2cc(Br)ccc21,"[-0.391807, 0.10082, -0.391807, 0.33781, -0.520538, 0.473978, -0.599462, -0.14321, -0.022806, -0.171051, 0.058727, -0.1908, 0.103611, -0.151933, -0.142496, -0.159516, 0.139688, 0.14211, 0.14211, 0.14211, 0.14211, 0.14211, 0.14211, 0.096053, 0.096053, 0.110377, 0.110377, 0.143122, 0.134447, 0.127703]"
Cc1ccccc1C(=O)NC1=Nc2ccccc2SC1,"[-0.379593, 0.150761, -0.16129, -0.077842, -0.110633, -0.105128, -0.125121, 0.579292, -0.579848, -0.434265, 0.474367, -0.529214, 0.188431, -0.163236, -0.106014, -0.098216, -0.138983, -0.019421, -0.065633, -0.253322, 0.122958, 0.122958, 0.122958, 0.117002, 0.108297, 0.114291, 0.120893, 0.361498, 0.116124, 0.109355, 0.113186, 0.121205, 0.15209, 0.15209]"
S1C(c2ccc(C#CCC([O-])=O)cc2)SCC(C(C)(C)C)C1,"[-0.18884, -0.031672, 0.084544, -0.127585, -0.120408, 0.142766, -0.200161, -0.065665, -0.23843, 0.756918, -0.831357, -0.833082, -0.119742, -0.136306, -0.187635, -0.166517, -0.020275, 0.24029, -0.385947, -0.386341, -0.388569, -0.163452, 0.11831, 0.103209, 0.121979, 0.136913, 0.138819, 0.117766, 0.123691, 0.123315, 0.107888, 0.056095, 0.110798, 0.106774, 0.111339, 0.10892, 0.108276, 0.111996, 0.112318, 0.111736, 0.107914, 0.123599, 0.105811]"
COc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCOC3)cc1,"[-0.127576, -0.24248, 0.270764, -0.222346, -0.090639, -0.078292, 0.407663, -0.620797, -0.155543, -0.090254, 0.163407, -0.179444, -0.07641, -0.098765, -0.07641, -0.179444, 0.324532, -0.161036, -0.046146, 0.029346, -0.282099, -0.06144, -0.090639, -0.222346, 0.106952, 0.106952, 0.106952, 0.135061, 0.122095, 0.458467, 0.140169, 0.140169, 0.144897, 0.117197, 0.114101, 0.117197, 0.144897, 0.104953, 0.104953, 0.096621, 0.096621, 0.145493, 0.145493, 0.122095, 0.135061]"
C=c1[n-]s[n-]c(=CC(=O)Nc2ccc(C(=O)OC)cc2)n1N,"[-0.817638, 0.393604, -0.750848, -0.031357, -0.596721, 0.377855, -0.629083, 0.573997, -0.723534, -0.393896, 0.287349, -0.209922, -0.070202, -0.13359, 0.593115, -0.646465, -0.255287, -0.123805, -0.070202, -0.209922, -0.095267, -0.594762, 0.151065, 0.151065, 0.124323, 0.267115, 0.12975, 0.111902, 0.109367, 0.109367, 0.109367, 0.111902, 0.12975, 0.310802, 0.310802]"
Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,"[-0.564553, 0.031739, 0.314562, -0.096142, -0.122313, -0.113318, -0.178308, 0.097234, -0.493822, 0.185338, 0.003753, -0.00367, 0.044555, -0.20331, 0.478575, -0.612895, -0.151557, -0.124497, -0.115552, -0.150333, 0.329612, 0.329612, 0.143417, 0.136668, 0.172026, 0.086412, 0.086412, 0.075184, 0.075184, 0.075771, 0.075771, 0.094223, 0.094223]"
S(c1nc([C@@H](C#N)c2ccccc2)c(C)c(=O)[nH]1)C(C)C,"[-0.143044, 0.376391, -0.479278, 0.224861, -0.114535, 0.356553, -0.50552, 0.085657, -0.14785, -0.08568, -0.099333, -0.08568, -0.14785, -0.099057, -0.336341, 0.555247, -0.670179, -0.373695, 0.151005, -0.3667, -0.3667, 0.176575, 0.109888, 0.112319, 0.109969, 0.112319, 0.109888, 0.121617, 0.121617, 0.121617, 0.38992, 0.072633, 0.118894, 0.118894, 0.118894, 0.118894, 0.118894, 0.118894]"
S1(=O)(=O)C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H]([C@@H](O)C)[C@@H]12,"[1.047949, -0.602476, -0.622922, 0.084165, -0.38636, -0.39491, -0.058082, 0.69705, -0.818426, -0.787963, -0.209214, 0.53455, -0.547082, -0.192885, 0.300669, -0.650076, -0.413113, -0.096981, 0.139, 0.130309, 0.14495, 0.130156, 0.146923, 0.138775, 0.108137, 0.16035, 0.049, 0.449907, 0.122055, 0.117613, 0.125628, 0.153305]"
Nc1c(-c2cccs2)nnn1-c1ccccc1Cl,"[-0.671531, 0.277836, -0.006506, -0.002167, -0.170088, -0.114845, -0.205205, 0.058539, -0.290253, -0.224579, 0.026672, 0.086383, -0.146897, -0.080646, -0.066109, -0.146439, 0.083883, -0.097578, 0.368121, 0.368121, 0.126752, 0.130734, 0.163398, 0.146926, 0.118855, 0.125102, 0.141521]"
CC1CCN(C(=O)c2ncncc2Cl)c2ccccc2S1,"[-0.368881, 0.098868, -0.177548, -0.0187, -0.180299, 0.473208, -0.62491, 0.110862, -0.38119, 0.271083, -0.384704, 0.1083, 0.036426, -0.049513, 0.136622, -0.156772, -0.080915, -0.083014, -0.119189, 0.003807, -0.17641, 0.115004, 0.115004, 0.115004, 0.075391, 0.104827, 0.104827, 0.09068, 0.09068, 0.113345, 0.144055, 0.139226, 0.116382, 0.118532, 0.119912]"
P([O-])(=O)(OCC1OC(n2c(=O)[nH]c(=O)c(C)c2)C=C1)C(F)F,"[1.12602, -0.797506, -0.795585, -0.428895, 0.030529, 0.177979, -0.342634, 0.305426, -0.203343, 0.63565, -0.532168, -0.482646, 0.526115, -0.52792, -0.091999, -0.330677, 0.009607, -0.234789, -0.063702, 0.170368, -0.191752, -0.195741, 0.065454, 0.047122, 0.050506, 0.034728, 0.325477, 0.110595, 0.102467, 0.117406, 0.103008, 0.11898, 0.146696, 0.015225]"
CCOc1c(Br)cc(N(C)C)c(OCC)c1N,"[-0.362034, 0.11731, -0.303875, 0.070738, 0.02463, -0.117404, -0.277137, 0.102941, -0.101292, -0.225876, -0.225876, 0.043303, -0.278573, 0.11888, -0.36633, 0.11487, -0.66584, 0.115785, 0.115785, 0.115785, 0.057875, 0.057875, 0.128274, 0.100595, 0.100595, 0.100595, 0.100595, 0.100595, 0.100595, 0.053562, 0.053562, 0.115785, 0.115785, 0.115785, 0.341068, 0.341068]"
O=C(N[N][CH]NNC(=O)c1ccncc1)c1ccncc1,"[-0.664061, 0.519784, -0.255792, -0.30854, 0.187187, -0.24225, -0.297702, 0.510082, -0.634157, 0.010715, -0.159841, 0.113215, -0.416103, 0.108085, -0.149311, 0.003487, -0.144453, 0.110484, -0.414669, 0.11533, -0.162183, 0.34547, 0.13157, 0.352351, 0.370626, 0.143843, 0.102713, 0.103666, 0.135893, 0.136611, 0.098737, 0.098163, 0.151051]"
S(=O)(=O)([C@@H]1[C@@H](CO)O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C1)CC([O-])=O,"[1.170942, -0.672549, -0.657892, -0.202607, 0.151713, 0.051776, -0.626148, -0.359172, 0.311655, -0.216454, 0.674636, -0.680358, -0.470168, 0.572474, -0.645316, -0.074698, -0.34601, 0.040333, -0.236921, -0.482615, 0.771495, -0.806371, -0.812605, 0.159734, 0.077277, 0.073385, 0.07682, 0.448333, 0.084485, 0.403736, 0.135578, 0.121068, 0.12341, 0.132062, 0.131955, 0.151115, 0.207664, 0.218241]"
CS(=O)(=O)N1[C@H]2CC[C@@H]1CN(c1ncccn1)C2,"[-0.560755, 1.287323, -0.678394, -0.678394, -0.395757, 0.121683, -0.183307, -0.183307, 0.121683, -0.074242, -0.165348, 0.485323, -0.496715, 0.169453, -0.250891, 0.169453, -0.496715, -0.074242, 0.214779, 0.214779, 0.214779, 0.085491, 0.091613, 0.091613, 0.091613, 0.091613, 0.085491, 0.088867, 0.088867, 0.103562, 0.138788, 0.103562, 0.088867, 0.088867]"
O=S(=O)(NC1COc2ccccc21)N1CCCCC1,"[-0.639567, 1.266868, -0.639567, -0.577815, 0.140428, 0.014795, -0.293926, 0.231012, -0.227908, -0.075608, -0.141619, -0.10749, -0.078974, -0.340204, -0.010105, -0.141158, -0.128168, -0.141158, -0.010105, 0.377987, 0.088847, 0.090654, 0.090654, 0.135166, 0.109721, 0.103934, 0.114857, 0.074738, 0.074738, 0.084678, 0.084678, 0.07539, 0.07539, 0.084678, 0.084678, 0.074738, 0.074738]"
CCc1c(O)n(-c2ccccc2)c(-c2ccncc2)cc1=O,"[-0.329739, -0.080488, -0.235979, 0.38521, -0.500497, -0.121695, 0.160151, -0.16705, -0.076633, -0.093668, -0.076633, -0.16705, 0.184885, 0.081092, -0.170933, 0.118529, -0.426496, 0.118529, -0.170933, -0.354801, 0.442874, -0.713983, 0.105689, 0.105689, 0.105689, 0.083828, 0.083828, 0.463883, 0.138923, 0.115008, 0.110604, 0.115008, 0.138923, 0.141094, 0.095961, 0.095961, 0.141094, 0.154124]"
NC1=NC(Cc2cccs2)(c2cccs2)C(=O)N1,"[-0.706609, 0.60969, -0.723391, 0.15729, -0.204147, 0.041146, -0.182479, -0.122347, -0.208097, 0.0406, -0.031696, -0.153575, -0.119487, -0.198295, 0.059508, 0.547302, -0.597011, -0.464919, 0.394839, 0.394839, 0.117916, 0.117916, 0.128907, 0.126965, 0.159858, 0.126015, 0.12914, 0.159967, 0.400155]"
COC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12,"[-0.131774, -0.230582, 0.599045, -0.625006, 0.006076, -0.184614, -0.087983, 0.091871, -0.326182, 0.170514, -0.203349, -0.122601, -0.14616, -0.137961, -0.040818, 0.049506, 0.054666, -0.136982, -0.066675, -0.100642, -0.080222, -0.103954, 0.501257, -0.593398, -0.238243, 0.117063, 0.117063, 0.117063, 0.128103, 0.101959, 0.101959, 0.356257, 0.127781, 0.104242, 0.102476, 0.108624, 0.109282, 0.138387, 0.11685, 0.11508, 0.122022]"
O=C1CC2C(=O)Nc3ccccc3N2c2c(F)c(F)c(F)c(F)c21,"[-0.556982, 0.536901, -0.305913, 0.029759, 0.556634, -0.637305, -0.406695, 0.152418, -0.185412, -0.100401, -0.105818, -0.162656, 0.070027, -0.110933, 0.114567, 0.081804, -0.103835, 0.124599, -0.092113, 0.051392, -0.098092, 0.204045, -0.11083, -0.245362, 0.143616, 0.143616, 0.122744, 0.397651, 0.138229, 0.114153, 0.113248, 0.126944]"
Cc1cn(Cc2ccccc2)nc1OC(C)(C)C(=O)[O-],"[-0.326824, -0.061511, -0.156796, 0.15121, -0.094396, 0.079641, -0.150208, -0.095826, -0.108956, -0.095826, -0.150208, -0.470664, 0.304124, -0.291902, 0.272979, -0.412135, -0.412135, 0.656753, -0.814224, -0.812218, 0.115464, 0.115464, 0.115464, 0.150661, 0.105604, 0.105604, 0.10782, 0.108187, 0.105251, 0.108187, 0.10782, 0.123933, 0.123933, 0.123933, 0.123933, 0.123933, 0.123933]"
O=c1oc2c(/C=C\C(=C)C)c(OC)cc(OC)c2cc1,"[-0.670916, 0.635029, -0.255767, 0.235527, -0.146653, -0.100893, -0.163218, 0.207676, -0.40341, -0.364569, 0.283572, -0.201065, -0.134237, -0.397739, 0.286679, -0.201065, -0.134237, -0.173041, 0.035277, -0.319929, 0.104789, 0.10474, 0.141378, 0.141378, 0.116344, 0.116344, 0.116344, 0.114407, 0.114407, 0.114407, 0.15542, 0.114407, 0.114407, 0.114407, 0.133315, 0.166484]"
Cc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1C,"[-0.370055, 0.113852, -0.15519, -0.08377, -0.17632, 0.12997, -0.363024, 0.506075, -0.575117, 0.157268, -0.381709, -0.381709, -0.391205, 1.229515, -0.603212, -0.603212, 0.039622, -0.359813, 0.121775, 0.121775, 0.121775, 0.116024, 0.110898, 0.127495, 0.12831, 0.12831, 0.12831, 0.12831, 0.12831, 0.12831, 0.205146, 0.205146, 0.122713, 0.122713, 0.122713]"
C#CCN1C(=[NH2+])[C@@H](c2ccccc2Cl)N=C1C(C)C,"[-0.358601, -0.010886, -0.007041, -0.181321, 0.431481, -0.540912, 0.018622, 0.001803, -0.118936, -0.097574, -0.069278, -0.159711, 0.100185, -0.097269, -0.49099, 0.339808, 0.041506, -0.345332, -0.354917, 0.28004, 0.164386, 0.148828, 0.406955, 0.419547, 0.179054, 0.13287, 0.116197, 0.121865, 0.141647, 0.089049, 0.108069, 0.121083, 0.113071, 0.126292, 0.117021, 0.11339]"
O=c1[nH]c(NCCCO)c(I)c(=O)[nH]1,"[-0.706048, 0.739034, -0.436657, 0.430035, -0.447586, 0.034188, -0.188364, 0.139589, -0.650179, -0.326775, -0.028309, 0.603059, -0.669652, -0.483681, 0.400514, 0.339368, 0.064617, 0.064617, 0.087107, 0.087107, 0.047332, 0.047332, 0.437738, 0.415612]"
COc1ccc(Br)c(-c2[nH+]ccn2C)c1F,"[-0.132789, -0.209303, 0.152351, -0.169945, -0.123652, 0.076593, -0.094445, -0.16443, 0.255337, -0.228345, -0.01202, -0.10268, 0.074949, -0.244295, 0.187399, -0.121039, 0.114168, 0.114168, 0.114168, 0.158246, 0.14653, 0.401044, 0.178503, 0.193119, 0.145455, 0.145455, 0.145455]"
CN1C(=O)C(C)(C(=O)NC2CCCCCC2)Oc2cccnc21,"[-0.213649, -0.089115, 0.451098, -0.536685, 0.112742, -0.41751, 0.524967, -0.653008, -0.419422, 0.17135, -0.178673, -0.114156, -0.123522, -0.123522, -0.114156, -0.178673, -0.271553, 0.142397, -0.131618, -0.141232, 0.083778, -0.417466, 0.218089, 0.123515, 0.123515, 0.123515, 0.149937, 0.149937, 0.149937, 0.316157, 0.05345, 0.082962, 0.082962, 0.068003, 0.068003, 0.061728, 0.061728, 0.061728, 0.061728, 0.068003, 0.068003, 0.082962, 0.082962, 0.15441, 0.128939, 0.095453]"
s1c(N)c(C(=O)OCC)c2c1CN(C(=O)OC(C)(C)C)CC2,"[-0.024193, 0.281159, -0.581679, -0.328213, 0.602519, -0.663108, -0.268226, 0.121988, -0.362401, 0.056804, -0.090925, -0.019163, -0.236909, 0.696033, -0.674453, -0.355107, 0.454771, -0.432201, -0.432201, -0.432201, -0.014176, -0.172084, 0.371437, 0.371437, 0.062635, 0.062635, 0.116983, 0.116983, 0.116983, 0.084732, 0.084732, 0.125907, 0.125907, 0.125907, 0.125907, 0.125907, 0.125907, 0.125907, 0.125907, 0.125907, 0.080897, 0.080897, 0.095227, 0.095227]"
Cc1nnc(C(NS(=O)(=O)c2c[nH]cn2)c2ccccc2)n1C,"[-0.425778, 0.358079, -0.452473, -0.376925, 0.21365, 0.080251, -0.579819, 1.209095, -0.649603, -0.649603, -0.087986, 0.004008, -0.220693, 0.182619, -0.456094, 0.04991, -0.139977, -0.087916, -0.101302, -0.087916, -0.139977, -0.040344, -0.21982, 0.154102, 0.154102, 0.154102, 0.109345, 0.336666, 0.178248, 0.402992, 0.153427, 0.118502, 0.111224, 0.110657, 0.111224, 0.118502, 0.135174, 0.135174, 0.135174]"
NC(=O)c1nsc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1N,"[-0.661697, 0.59923, -0.660722, 0.022468, -0.358396, 0.221046, -0.301438, 0.530448, -0.633247, -0.183142, -0.045418, -0.061491, -0.006927, -0.100382, 0.06396, -0.147285, -0.090667, -0.098664, -0.090667, -0.147285, -0.061491, -0.045418, 0.26834, -0.606567, 0.386582, 0.386582, 0.101302, 0.101302, 0.134189, 0.134189, 0.335408, 0.131886, 0.131886, 0.124236, 0.108217, 0.110216, 0.108217, 0.124236, 0.134189, 0.134189, 0.101302, 0.101302, 0.35299, 0.35299]"
C=CC[C@@]1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2,"[-0.336402, 0.002877, -0.186419, 0.016552, 1.05056, -0.652421, -0.652421, -0.115218, -0.078402, -0.084459, -0.057853, -0.084459, -0.078402, -0.110134, -0.212594, 0.466753, -0.243287, -0.161907, -0.377619, 0.047351, 0.047351, -0.377619, 0.137881, 0.137881, 0.088145, 0.102816, 0.102816, 0.129977, 0.12659, 0.122497, 0.12659, 0.129977, 0.119127, 0.149388, 0.107118, 0.107118, 0.094745, 0.094745, 0.075189, 0.075189, 0.075189, 0.075189]"
CC(C)(C)OC(=O)C(c1cccs1)C([NH3+])CC(=O)[O-],"[-0.432687, 0.450653, -0.432687, -0.432687, -0.321998, 0.619617, -0.551136, -0.227889, 0.019633, -0.162744, -0.115823, -0.19257, 0.05492, 0.203266, -0.46152, -0.355279, 0.744129, -0.839187, -0.783178, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.171325, 0.135981, 0.127727, 0.162355, 0.079042, 0.37741, 0.37741, 0.37741, 0.133765, 0.133765]"
CC(C)(C)c1cnc(SC(C(N)=O)c2ccccc2)o1,"[-0.38095, 0.210838, -0.38095, -0.38095, 0.188156, -0.094206, -0.473482, 0.309941, -0.134065, -0.151772, 0.649136, -0.682268, -0.689173, 0.074047, -0.136664, -0.085081, -0.090053, -0.085081, -0.136664, -0.185013, 0.112147, 0.112147, 0.112147, 0.112147, 0.112147, 0.112147, 0.112147, 0.112147, 0.112147, 0.154562, 0.149124, 0.392973, 0.392973, 0.114425, 0.109148, 0.108151, 0.109148, 0.114425]"
COc1c2ccc(C(=O)N3CC(C)OC(C)C3)cc2nn1C,"[-0.131079, -0.210621, 0.223779, -0.142078, -0.082585, -0.152561, -0.026485, 0.503601, -0.688392, -0.128932, -0.106597, 0.240758, -0.402753, -0.39528, 0.240758, -0.402753, -0.106597, -0.181046, 0.185771, -0.520178, 0.175241, -0.247269, 0.115721, 0.115721, 0.115721, 0.118705, 0.122305, 0.10001, 0.10001, 0.040047, 0.123707, 0.123707, 0.123707, 0.040047, 0.123707, 0.123707, 0.123707, 0.10001, 0.10001, 0.139414, 0.135113, 0.135113, 0.135113]"
C[NH2+]C(C)c1sc(-c2cc(C)sc2C)nc1C,"[-0.202766, -0.173123, 0.175411, -0.397915, -0.162763, 0.027827, 0.193066, -0.064521, -0.239732, 0.101869, -0.358353, -0.008344, 0.081254, -0.359415, -0.429862, 0.246171, -0.397322, 0.134285, 0.134285, 0.134285, 0.354028, 0.354028, 0.112649, 0.136824, 0.136824, 0.136824, 0.136877, 0.129238, 0.129238, 0.129238, 0.130479, 0.130479, 0.130479, 0.139486, 0.139486, 0.139486]"
[s+]1(O)c2c(cccc2)c(N2CC[NH+](C)CC2)c1,"[0.644017, -0.588761, -0.050871, 0.001798, -0.103487, -0.066229, -0.071427, -0.087973, 0.231916, -0.011904, -0.069326, -0.081643, 0.07793, -0.262553, -0.073128, -0.073717, -0.504858, 0.486335, 0.144092, 0.126913, 0.130809, 0.149378, 0.115452, 0.139886, 0.137268, 0.14377, 0.340491, 0.142891, 0.142368, 0.149609, 0.147902, 0.131205, 0.134026, 0.118555, 0.209266]"
[O-]C(=O)C1(C)[NH2+]C(c2c(O)cccc2)C2C(=O)N(C(C)C)C(=O)C12,"[-0.749617, 0.646021, -0.76025, 0.18094, -0.403991, -0.290803, 0.156684, -0.111111, 0.292777, -0.512214, -0.24803, -0.059755, -0.137573, -0.10577, -0.194209, 0.553813, -0.532093, -0.278796, 0.244938, -0.390119, -0.3915, 0.572733, -0.546231, -0.209737, 0.144462, 0.137554, 0.145839, 0.375022, 0.311604, 0.123875, 0.465252, 0.146676, 0.110362, 0.111915, 0.097896, 0.174289, 0.06167, 0.114241, 0.127062, 0.118361, 0.11735, 0.127173, 0.119164, 0.144126]"
COc1cc(C)c(Cl)c(C)c1C(O)C([NH3+])C(C)C,"[-0.130457, -0.210346, 0.232256, -0.29867, 0.137158, -0.365982, -0.00168, -0.122504, 0.0869, -0.383221, -0.161562, 0.180012, -0.604064, 0.072626, -0.478195, 0.069724, -0.373185, -0.361681, 0.104247, 0.113898, 0.104346, 0.135706, 0.121127, 0.128034, 0.120886, 0.128773, 0.131299, 0.128545, 0.063356, 0.429916, 0.08584, 0.384274, 0.408125, 0.401715, 0.06263, 0.111768, 0.113836, 0.110076, 0.112568, 0.110197, 0.101709]"
Cc1nc(N)nc(C(c2ccccc2)c2ccccc2)c1C(N)=O,"[-0.413107, 0.385073, -0.597927, 0.610504, -0.671299, -0.509334, 0.293737, -0.120565, 0.087839, -0.151479, -0.096603, -0.114264, -0.096603, -0.151479, 0.087839, -0.151479, -0.096603, -0.114264, -0.096603, -0.151479, -0.319638, 0.662716, -0.684068, -0.713164, 0.13856, 0.13856, 0.13856, 0.38363, 0.38363, 0.07926, 0.109824, 0.107188, 0.105879, 0.107188, 0.109824, 0.109824, 0.107188, 0.105879, 0.107188, 0.109824, 0.390122, 0.390122]"
CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)[O-],"[-0.484453, 0.668212, -0.748988, -0.421948, 0.031465, -0.124898, -0.089435, -0.157386, 0.102613, -0.479964, 0.753797, -0.691644, -0.389252, 0.454497, -0.432698, -0.432698, -0.432698, 0.683798, -0.817476, -0.790376, 0.154968, 0.154968, 0.154968, 0.326569, 0.092726, 0.121605, 0.121605, 0.091374, 0.091374, 0.361849, 0.125281, 0.125281, 0.125281, 0.125281, 0.125281, 0.125281, 0.125281, 0.125281, 0.125281]"
Cc1nc(Br)nn1CCc1ccccc1,"[-0.430647, 0.383397, -0.581381, 0.323671, -0.052358, -0.424919, 0.111786, -0.049092, -0.196389, 0.105106, -0.158591, -0.097431, -0.112317, -0.097431, -0.158591, 0.158506, 0.158506, 0.158506, 0.107379, 0.107379, 0.098913, 0.098913, 0.113306, 0.106753, 0.106972, 0.106753, 0.113306]"
CC(C)(C)OC(=O)C1CC[NH+](C(C(=O)[O-])c2cccs2)C1[NH3+],"[-0.435082, 0.449841, -0.435082, -0.435082, -0.322337, 0.62947, -0.535273, -0.204719, -0.145078, -0.048032, -0.070942, -0.080313, 0.690894, -0.767971, -0.734293, -0.042997, -0.144821, -0.108733, -0.179312, 0.066067, 0.247536, -0.478854, 0.128696, 0.128696, 0.128696, 0.128696, 0.128696, 0.128696, 0.128696, 0.128696, 0.128696, 0.178892, 0.109374, 0.109374, 0.128189, 0.128189, 0.33982, 0.165857, 0.141264, 0.135311, 0.168761, 0.160981, 0.386945, 0.386945, 0.386945]"
OC(c1ccncc1)c1cnn(-c2ccccc2)c1,"[-0.619345, 0.205054, 0.097608, -0.19528, 0.112211, -0.448022, 0.112083, -0.181103, -0.076335, -0.024851, -0.377239, 0.158989, 0.145941, -0.174143, -0.07856, -0.116844, -0.074134, -0.188952, -0.120305, 0.441765, 0.062126, 0.133175, 0.092826, 0.095541, 0.125558, 0.137295, 0.110369, 0.115488, 0.109289, 0.110886, 0.138355, 0.170551]"
Cc1ncc2cc(N)nc(Br)c2c1O,"[-0.385478, 0.177023, -0.428416, 0.047868, 0.095395, -0.327506, 0.469653, -0.68788, -0.485355, 0.276072, -0.135269, -0.134887, 0.22068, -0.546084, 0.124501, 0.125437, 0.122806, 0.100559, 0.152237, 0.39227, 0.375148, 0.451226]"
CC1(C(=O)NCc2ccccc2)NC(=O)c2ccccc2S1,"[-0.424463, 0.200091, 0.512137, -0.622658, -0.377277, -0.007064, 0.071024, -0.145891, -0.09433, -0.104267, -0.09433, -0.145891, -0.436815, 0.580556, -0.691628, -0.106781, -0.076697, -0.105055, -0.059086, -0.136102, 0.067665, -0.130099, 0.144602, 0.144602, 0.144602, 0.325603, 0.085308, 0.085308, 0.114317, 0.107822, 0.107856, 0.107822, 0.114317, 0.352915, 0.119328, 0.119738, 0.12222, 0.130599]"
O1C(c2cc3c([nH]cc3C3=CC[NH+](C)CC3)cc2)COCC1,"[-0.345307, 0.124779, 0.007828, -0.182389, -0.037945, 0.16334, -0.284134, -0.045894, -0.101981, 0.07976, -0.209475, -0.026398, 0.057254, -0.253322, -0.037818, -0.194865, -0.187814, -0.161795, -0.01488, -0.341542, 0.024397, 0.016072, 0.053727, 0.116318, 0.369039, 0.12648, 0.123617, 0.122174, 0.116443, 0.339016, 0.14061, 0.139051, 0.145408, 0.114765, 0.113133, 0.108414, 0.113368, 0.127963, 0.102934, 0.095821, 0.07426, 0.066406, 0.087453, 0.064998, 0.09073]"
CSc1nnc(CSc2nnc3n(N)cnn23)s1,"[-0.347733, 0.040383, 0.101831, -0.275053, -0.269241, 0.19288, -0.205689, -0.026901, 0.185176, -0.349055, -0.420188, 0.296162, 0.077814, -0.590388, 0.100942, -0.32385, 0.048545, 0.07378, 0.156745, 0.156745, 0.156745, 0.15862, 0.15862, 0.352413, 0.352413, 0.198279]"
Brc1ccc(C2CC2C[NH2+]C2CC2)o1,"[-0.08564, 0.17688, -0.231058, -0.252306, 0.2224, -0.101361, -0.26043, -0.056195, -0.028636, -0.194271, 0.100865, -0.255269, -0.255269, -0.193806, 0.167707, 0.161667, 0.120635, 0.131928, 0.131928, 0.100673, 0.117143, 0.117143, 0.358586, 0.358586, 0.108725, 0.134844, 0.134844, 0.134844, 0.134844]"
CCOC(=O)C(=O)C(=C(O)OC)c1ccc(Cl)cc1,"[-0.366463, 0.13281, -0.277808, 0.545328, -0.602099, 0.331974, -0.5722, -0.343944, 0.536286, -0.474058, -0.196204, -0.160181, 0.101272, -0.119941, -0.163801, 0.152492, -0.154619, -0.163801, -0.119941, 0.12073, 0.12073, 0.12073, 0.074424, 0.074424, 0.471134, 0.136697, 0.136697, 0.136697, 0.122529, 0.138791, 0.138791, 0.122529]"
O=C(c1ccc(OC)cc1)/C(n1nc(C)cc1C)=C\N(C)C,"[-0.630376, 0.37177, -0.049205, -0.089026, -0.214592, 0.266576, -0.251162, -0.13242, -0.237261, -0.078226, -0.166714, 0.098507, -0.505813, 0.276638, -0.383779, -0.381474, 0.207088, -0.386577, 0.034019, 0.104071, -0.226978, -0.245729, 0.107226, 0.130998, 0.11401, 0.104338, 0.102979, 0.13233, 0.111934, 0.131122, 0.125809, 0.126539, 0.157858, 0.119207, 0.136926, 0.137173, 0.135564, 0.124598, 0.1209, 0.120243, 0.119817, 0.133898, 0.127194]"
O=C(C#Cc1ccccc1)Nc1ccc(C(=O)[O-])s1,"[-0.621542, 0.634807, -0.261323, 0.006627, 0.10266, -0.125857, -0.094226, -0.080851, -0.094226, -0.125857, -0.373789, 0.187485, -0.236151, -0.09257, -0.164869, 0.706675, -0.821569, -0.828274, 0.027739, 0.122685, 0.118082, 0.110901, 0.118082, 0.122685, 0.375984, 0.15534, 0.131352]"
[O-][N+](=O)c1ccc(NC(=O)CC(=NNC(=O)[C@@H]2C3(C2)CCC3)C)cc1,"[-0.455163, 0.606318, -0.454565, 0.024754, -0.094165, -0.190485, 0.288669, -0.419514, 0.622727, -0.597106, -0.38236, 0.302146, -0.290928, -0.254834, 0.58226, -0.666776, -0.213802, 0.173378, -0.269319, -0.181069, -0.129427, -0.182137, -0.421448, -0.183141, -0.089536, 0.140273, 0.162152, 0.377807, 0.160371, 0.150575, 0.325831, 0.109737, 0.128387, 0.1281, 0.081747, 0.083415, 0.074247, 0.07543, 0.077756, 0.08095, 0.146144, 0.151307, 0.144156, 0.136606, 0.140531]"
C[NH2+]C(c1cncnc1)c1ccc2ncccc2c1,"[-0.201142, -0.169287, 0.055358, -0.042865, 0.117986, -0.415282, 0.27495, -0.415282, 0.117986, 0.029217, -0.136408, -0.14129, 0.209319, -0.46454, 0.135236, -0.151536, -0.070256, 0.037087, -0.170918, 0.140398, 0.140398, 0.140398, 0.35613, 0.35613, 0.136979, 0.128411, 0.103491, 0.128411, 0.13898, 0.124262, 0.097111, 0.13401, 0.132607, 0.143951]"
O=C(N1CCC2(C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)CC1)C,"[-0.737333, 0.589518, -0.146018, -0.025706, -0.203265, 0.183781, -0.32919, 0.369689, -0.621457, 0.471504, -0.653915, -0.213874, 0.304808, -0.258318, 0.496398, -0.538667, -0.326402, 0.254579, -0.38568, -0.391509, -0.283546, -0.213147, -0.008113, -0.480885, 0.077583, 0.077583, 0.100014, 0.100014, 0.39557, 0.39557, 0.121408, 0.121408, 0.1136, 0.1136, 0.1136, 0.1136, 0.1136, 0.1136, 0.128562, 0.128562, 0.100014, 0.100014, 0.077583, 0.077583, 0.15456, 0.15456, 0.15456]"
O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl,"[-0.590572, 0.525214, -0.053522, -0.11493, -0.08917, -0.084021, -0.08917, -0.11493, -0.223084, -0.03509, 0.027876, -0.591255, 0.494189, -0.428255, 0.111303, 0.082497, -0.097647, -0.161448, -0.055936, -0.161448, 0.082497, -0.097647, 0.124202, 0.114114, 0.112916, 0.114114, 0.124202, 0.091917, 0.091917, 0.082309, 0.082309, 0.322132, 0.140212, 0.123994, 0.140212]"
O=C(OCC)c1c2n(c(C(=O)N)c1)ccc(-c1ccncc1)c2,"[-0.658955, 0.614132, -0.271579, 0.126167, -0.364538, -0.225242, 0.166639, 0.074391, -0.063558, 0.586936, -0.705785, -0.707397, -0.145249, 0.021115, -0.195008, 0.091872, 0.114781, -0.181877, 0.113996, -0.435856, 0.115391, -0.186519, -0.2077, 0.066235, 0.06852, 0.117215, 0.121244, 0.117892, 0.392771, 0.401744, 0.167222, 0.130931, 0.148275, 0.135483, 0.095344, 0.094646, 0.139368, 0.126956]"
Nc1c(Cc2ccc(Br)cc2)o[nH]c1=O,"[-0.664242, -0.01122, 0.139177, -0.228632, 0.112522, -0.130181, -0.140045, 0.108563, -0.154505, -0.140045, -0.130181, -0.125145, -0.285806, 0.46941, -0.662373, 0.349177, 0.349177, 0.131352, 0.131352, 0.119927, 0.130793, 0.130793, 0.119927, 0.380206]"
CC(=O)OC12CC3CC(C1)CC(OC(C)=O)(C3)C2,"[-0.518154, 0.733102, -0.626032, -0.351783, 0.337764, -0.263296, 0.05977, -0.198019, 0.05977, -0.263296, -0.263296, 0.337764, -0.351783, 0.733102, -0.518154, -0.626032, -0.263296, -0.322037, 0.165812, 0.165812, 0.165812, 0.099016, 0.099016, 0.063042, 0.080734, 0.080734, 0.063042, 0.099016, 0.099016, 0.099016, 0.099016, 0.165812, 0.165812, 0.165812, 0.099016, 0.099016, 0.114677, 0.114677]"
CNC(=O)C1CC([NH3+])CN1c1ncncc1C(C)C,"[-0.153452, -0.341481, 0.515739, -0.635912, -0.004904, -0.224005, 0.190184, -0.468346, -0.09519, -0.199456, 0.320531, -0.45377, 0.272989, -0.481374, 0.117934, -0.081125, 0.098744, -0.364486, -0.365411, 0.103445, 0.103445, 0.103445, 0.333154, 0.086618, 0.119493, 0.119493, 0.103156, 0.385119, 0.385119, 0.385119, 0.103484, 0.103484, 0.09196, 0.106023, 0.060735, 0.109917, 0.109917, 0.109917, 0.109917, 0.109917, 0.109917]"
OCC1(CO)C(c2ccccc2)CC(O)CC1c1ccccc1,"[-0.59053, 0.069812, 0.003024, 0.069812, -0.59053, -0.048644, 0.076184, -0.153301, -0.092551, -0.112353, -0.092551, -0.153301, -0.231773, 0.277305, -0.667036, -0.231773, -0.048644, 0.076184, -0.153301, -0.092551, -0.112353, -0.092551, -0.153301, 0.381588, 0.059522, 0.059522, 0.059522, 0.059522, 0.381588, 0.065835, 0.110844, 0.107219, 0.105377, 0.107219, 0.110844, 0.092576, 0.092576, 0.025227, 0.433254, 0.092576, 0.092576, 0.065835, 0.110844, 0.107219, 0.105377, 0.107219, 0.110844]"
COc1ncc(Br)cc1I,"[-0.116588, -0.236442, 0.389095, -0.408869, 0.065129, 0.045951, -0.115928, -0.096372, -0.083852, -0.047928, 0.116915, 0.103042, 0.104273, 0.120121, 0.161454]"
CC(CSc1nnnn1-c1ccccc1)C(C)(C)O,"[-0.362846, -0.016192, -0.161059, -0.014134, 0.208032, -0.35283, -0.109633, -0.161504, 0.067493, 0.134626, -0.165652, -0.076345, -0.085139, -0.076345, -0.165652, 0.409225, -0.433122, -0.433122, -0.660679, 0.11285, 0.11285, 0.11285, 0.073155, 0.113668, 0.113668, 0.140053, 0.121362, 0.115239, 0.121362, 0.140053, 0.125749, 0.125749, 0.125749, 0.125749, 0.125749, 0.125749, 0.423272]"
Cc1ccc(S(=O)(=O)N2C(=O)Cc3cccnc32)cc1,"[-0.391787, 0.211829, -0.151598, -0.056806, -0.147015, 1.197737, -0.600124, -0.600124, -0.382965, 0.623781, -0.587789, -0.315287, 0.01335, -0.072663, -0.169278, 0.091205, -0.394063, 0.296701, -0.056806, -0.151598, 0.131847, 0.131847, 0.131847, 0.131991, 0.131127, 0.179421, 0.179421, 0.135722, 0.128571, 0.098388, 0.131127, 0.131991]"
CC1CCCC(c2noc(SCC(=O)[O-])n2)C1,"[-0.364917, 0.087923, -0.162776, -0.116447, -0.142699, -0.036123, 0.362469, -0.339195, -0.075271, 0.344432, 0.02641, -0.30624, 0.760158, -0.815076, -0.815111, -0.556438, -0.186311, 0.102315, 0.102315, 0.102315, 0.041642, 0.071019, 0.071019, 0.071015, 0.071015, 0.076057, 0.076057, 0.089706, 0.148347, 0.148347, 0.082022, 0.082022]"
O=c1[nH]cccc1C1[NH2+]CCc2c(F)cc(F)c(F)c21,"[-0.698119, 0.514284, -0.300345, 0.103946, -0.211564, -0.023734, -0.16446, 0.108151, -0.207224, 0.006654, -0.180314, -0.047887, 0.261831, -0.145328, -0.330605, 0.206926, -0.128198, 0.113875, -0.120018, -0.0782, 0.394851, 0.141144, 0.138756, 0.127873, 0.126448, 0.359178, 0.359178, 0.11751, 0.11751, 0.119317, 0.119317, 0.199245]"
Fc1cccc(F)c1C=Cc1nc(-c2ccncc2)no1,"[-0.143383, 0.287087, -0.260904, -0.012945, -0.260904, 0.287087, -0.143383, -0.152688, -0.008648, -0.227361, 0.426446, -0.50647, 0.311326, 0.070725, -0.152016, 0.114215, -0.414315, 0.114215, -0.152016, -0.296089, -0.078139, 0.157066, 0.12833, 0.157066, 0.129419, 0.162558, 0.131698, 0.100163, 0.100163, 0.131698]"
Cc1cc(C)c(Cn2ccnc2CC(C)[NH3+])c(C)c1,"[-0.373892, 0.17308, -0.244457, 0.128827, -0.375088, -0.069842, -0.054082, -0.028347, -0.121331, -0.04073, -0.575719, 0.298547, -0.291038, 0.260616, -0.409092, -0.490245, 0.12438, -0.37111, -0.245176, 0.118826, 0.118826, 0.118826, 0.1135, 0.120754, 0.120754, 0.120754, 0.092828, 0.092828, 0.136236, 0.125189, 0.134875, 0.134875, 0.070402, 0.13156, 0.13156, 0.13156, 0.404928, 0.404928, 0.404928, 0.120754, 0.120754, 0.120754, 0.1135]"
CC[NH+]=C(N)N(C)Cc1ccccc1Br,"[-0.355323, 0.08326, -0.438802, 0.55327, -0.670488, -0.132166, -0.220696, -0.070804, 0.030433, -0.132197, -0.092589, -0.078431, -0.140728, 0.062875, -0.116307, 0.117642, 0.117642, 0.117642, 0.067191, 0.067191, 0.347186, 0.393363, 0.393363, 0.122341, 0.122341, 0.122341, 0.119987, 0.119987, 0.123972, 0.114898, 0.120775, 0.130834]"
CC(C)C([NH3+])Cn1nc(-c2cccs2)ccc1=O,"[-0.376184, 0.064798, -0.376184, 0.139337, -0.469484, -0.127456, 0.075004, -0.259572, 0.170754, -0.055409, -0.149089, -0.115606, -0.178813, 0.060974, -0.073096, -0.198592, 0.468346, -0.651884, 0.114474, 0.114474, 0.114474, 0.065792, 0.114474, 0.114474, 0.114474, 0.084735, 0.399804, 0.399804, 0.399804, 0.12239, 0.12239, 0.146673, 0.133133, 0.168594, 0.155791, 0.166404]"
CCOC(=O)C1=NCC(C(=O)OCC)=C1C(C)C,"[-0.367538, 0.12755, -0.275466, 0.584626, -0.562277, 0.090803, -0.384859, -0.051689, -0.114978, 0.603576, -0.588522, -0.279122, 0.121968, -0.362856, 0.047775, 0.100711, -0.360381, -0.360618, 0.120842, 0.12067, 0.123971, 0.079772, 0.07559, 0.145782, 0.144988, 0.072047, 0.069381, 0.117513, 0.120851, 0.118032, 0.05933, 0.113759, 0.106897, 0.111267, 0.106188, 0.109516, 0.114902]"
CC1n2c(=O)c(C(=O)c3nnn[n-]3)c(O)c3cccc(c23)C1(C)C,"[-0.384756, 0.14453, -0.159512, 0.530196, -0.660986, -0.36569, 0.450774, -0.532386, 0.146642, -0.348483, -0.19292, -0.19292, -0.348483, 0.347403, -0.441488, -0.093082, -0.10058, -0.121007, -0.098523, -0.025478, 0.134255, 0.161341, -0.38523, -0.38523, 0.122278, 0.122278, 0.122278, 0.067136, 0.418788, 0.121189, 0.116961, 0.125095, 0.117602, 0.117602, 0.117602, 0.117602, 0.117602, 0.117602]"
Cc1sc(=O)n(CC(=O)NC(C)(C#N)C(C)C)c1C,"[-0.339353, -0.0205, -0.067504, 0.449814, -0.597188, -0.12761, -0.166127, 0.592792, -0.64066, -0.478157, 0.250933, -0.425136, 0.28516, -0.485147, 0.055377, -0.363984, -0.363984, 0.143542, -0.384927, 0.128406, 0.128406, 0.128406, 0.14253, 0.14253, 0.368986, 0.147271, 0.147271, 0.147271, 0.080375, 0.117071, 0.117071, 0.117071, 0.117071, 0.117071, 0.117071, 0.139594, 0.139594, 0.139594]"
CCOC1C(OCC)N(S(C)(=O)=O)CCN1S(C)(=O)=O,"[-0.360318, 0.118383, -0.288759, 0.214149, 0.203358, -0.322084, 0.116719, -0.380169, -0.379488, 1.27299, -0.56002, -0.675119, -0.640368, -0.040527, -0.035554, -0.36593, 1.279775, -0.555009, -0.685473, -0.673081, 0.11698, 0.116316, 0.114605, 0.048922, 0.062281, 0.073088, 0.088503, 0.066616, 0.053753, 0.11936, 0.111973, 0.11305, 0.221928, 0.212341, 0.212864, 0.079079, 0.114466, 0.110249, 0.111157, 0.200162, 0.192961, 0.21587]"
COc1ccc(-c2cc(C3CCCCC[NH2+]3)no2)cc1OC,"[-0.138964, -0.17965, 0.158981, -0.217124, -0.113074, 0.001634, 0.21678, -0.338652, 0.176496, 0.100038, -0.178009, -0.128476, -0.133052, -0.155811, 0.005886, -0.213116, -0.32881, -0.064398, -0.227792, 0.152026, -0.239736, -0.13022, 0.104417, 0.104417, 0.104417, 0.13987, 0.12565, 0.196945, 0.123431, 0.103926, 0.103926, 0.078002, 0.078002, 0.073878, 0.073878, 0.094998, 0.094998, 0.103854, 0.103854, 0.358341, 0.358341, 0.136647, 0.104417, 0.104417, 0.104417]"
OCc1cccnc1Oc1ccc2ccccc2c1,"[-0.627995, 0.105925, -0.067529, -0.067244, -0.169702, 0.106347, -0.476071, 0.376643, -0.272684, 0.252783, -0.206963, -0.114388, 0.051821, -0.144226, -0.106231, -0.092693, -0.150976, 0.087763, -0.26239, 0.456202, 0.066678, 0.066678, 0.115279, 0.126945, 0.094345, 0.142445, 0.118738, 0.113767, 0.109073, 0.109073, 0.112562, 0.146025]"
CC1(C)[C@H]2CC[C@]1(C(N)=O)c1nc(C#N)c(C#N)nc12,"[-0.386344, 0.197493, -0.386344, -0.112618, -0.148929, -0.164926, -0.108165, 0.637517, -0.683328, -0.671611, 0.186118, -0.288484, 0.135368, 0.276788, -0.398827, 0.142649, 0.273804, -0.398827, -0.324312, 0.213524, 0.119948, 0.119948, 0.119948, 0.119948, 0.119948, 0.119948, 0.121687, 0.102967, 0.102967, 0.107938, 0.107938, 0.373134, 0.373134]"
Fc1c(F)c(F)c2c(C3CCC[NH2+]C3)c[nH]c2c1F,"[-0.108692, 0.070345, 0.048497, -0.112242, 0.136972, -0.113824, -0.144287, -0.050301, -0.011244, -0.15734, -0.153727, 0.002595, -0.190433, -0.02845, -0.051, -0.246527, 0.074198, 0.08498, -0.111998, 0.079176, 0.078544, 0.078544, 0.091364, 0.091364, 0.098811, 0.098811, 0.371042, 0.371042, 0.09699, 0.09699, 0.142156, 0.367643]"
COc1ccccc1CC(=O)C[NH2+]C1CCCCC1C,"[-0.127916, -0.224384, 0.20352, -0.24149, -0.074072, -0.140932, -0.139589, -0.00504, -0.299535, 0.526966, -0.504147, -0.15808, -0.207718, 0.120892, -0.197122, -0.120652, -0.131455, -0.166633, 0.023171, -0.381253, 0.101773, 0.111664, 0.101689, 0.127832, 0.110885, 0.107461, 0.117391, 0.153291, 0.144705, 0.170016, 0.172061, 0.315989, 0.33324, 0.090419, 0.100924, 0.095835, 0.071396, 0.077087, 0.075873, 0.075744, 0.08105, 0.083132, 0.073789, 0.122918, 0.110644, 0.118663]"
COc1ccccc1CNC(=O)[C@@H]1C=C(c2ccc(F)cc2)N=C1C,"[-0.133135, -0.220053, 0.217915, -0.242211, -0.071192, -0.138326, -0.122727, -0.040029, -0.002672, -0.40029, 0.594545, -0.70836, -0.194748, -0.221521, 0.174194, 0.013842, -0.089637, -0.23378, 0.299666, -0.170099, -0.23378, -0.089637, -0.490638, 0.373166, -0.432586, 0.106143, 0.106143, 0.106143, 0.128222, 0.111753, 0.106318, 0.113636, 0.076675, 0.076675, 0.341109, 0.166067, 0.144968, 0.112818, 0.151356, 0.151356, 0.112818, 0.149965, 0.149965, 0.149965]"
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OCC2C,"[-0.365252, 0.131215, -0.297008, 0.635244, -0.633938, -0.293874, 0.08652, -0.002994, 0.051227, 0.09401, 0.092514, -0.100491, 0.203791, -0.126971, -0.22494, -0.066314, 0.431104, -0.621447, -0.222736, -0.004744, 0.121334, -0.394158, 0.117946, 0.117946, 0.117946, 0.068258, 0.068258, 0.132899, 0.157535, 0.110715, 0.110715, 0.095919, 0.13659, 0.13659, 0.13659]"
CCCNC(=O)n1c(O)c(C(=O)c2cnc(C)cn2)c2ccccc12,"[-0.324116, -0.107971, 0.03854, -0.415126, 0.677808, -0.664543, -0.229623, 0.459218, -0.469369, -0.319533, 0.416847, -0.558532, 0.095177, 0.038267, -0.378912, 0.300541, -0.413021, 0.01698, -0.338761, 0.025406, -0.133759, -0.112731, -0.101787, -0.182787, 0.126542, 0.102335, 0.102335, 0.102335, 0.076387, 0.076387, 0.081893, 0.081893, 0.357192, 0.442636, 0.130462, 0.139526, 0.139526, 0.139526, 0.124919, 0.104356, 0.111223, 0.112264, 0.130051]"
C=C(c1ccc(OC)cc1)c1ccc([S@@](C)=O)cc1,"[-0.372592, 0.07026, 0.0235, -0.107398, -0.230086, 0.260533, -0.252526, -0.130912, -0.230086, -0.107398, 0.07821, -0.126052, -0.103421, -0.055125, 0.631627, -0.471698, -0.739278, -0.103421, -0.126052, 0.140942, 0.140942, 0.111322, 0.130791, 0.106651, 0.106651, 0.106651, 0.130791, 0.111322, 0.119337, 0.120891, 0.175132, 0.175132, 0.175132, 0.120891, 0.119337]"
CNc1ccc(C(=O)NC(C)c2ccccc2)cc1F,"[-0.172996, -0.319445, 0.133954, -0.201444, -0.11684, -0.084646, 0.552069, -0.69547, -0.438534, 0.185089, -0.382316, 0.042867, -0.152826, -0.097572, -0.114382, -0.097572, -0.152826, -0.226484, 0.179458, -0.149415, 0.095654, 0.095654, 0.095654, 0.324159, 0.131104, 0.123411, 0.338458, 0.057875, 0.120985, 0.120985, 0.120985, 0.111866, 0.106801, 0.106128, 0.106801, 0.111866, 0.140943]"
S1N2C(=NCCC2)c2c1cc(-n1nncc1)cc2,"[0.060377, -0.182883, 0.317141, -0.581379, 0.040578, -0.173371, -0.000141, -0.056126, 0.044761, -0.210333, 0.163035, 0.144188, -0.173299, -0.299364, -0.045396, -0.102011, -0.170437, -0.056479, 0.069622, 0.069622, 0.097477, 0.097477, 0.084769, 0.084769, 0.174906, 0.159418, 0.198535, 0.125342, 0.119203]"
COC(=O)CC(c1c(O)[nH]c(C)cc1=O)C(C)C,"[-0.128202, -0.271466, 0.662399, -0.620521, -0.330432, 0.036552, -0.27047, 0.451313, -0.519866, -0.392323, 0.339688, -0.410059, -0.409068, 0.438, -0.696547, 0.091319, -0.36079, -0.36079, 0.111885, 0.111885, 0.111885, 0.130762, 0.130762, 0.056265, 0.474824, 0.394385, 0.140311, 0.140311, 0.140311, 0.142383, 0.050187, 0.102518, 0.102518, 0.102518, 0.102518, 0.102518, 0.102518]"
Fc1c2c(ccc1)-n1c(c(C(=O)OCC)nc1)CN(C)C2=O,"[-0.144994, 0.30714, -0.237754, 0.181175, -0.195757, -0.021442, -0.228617, -0.037259, 0.108495, -0.051132, 0.594428, -0.606216, -0.291768, 0.122104, -0.365024, -0.470142, 0.144391, -0.091493, -0.104521, -0.218057, 0.518108, -0.652703, 0.154373, 0.133191, 0.165608, 0.074226, 0.074226, 0.119408, 0.119408, 0.119408, 0.162944, 0.127425, 0.127425, 0.121132, 0.121132, 0.121132]"
CC(O)(O)N(c1ccccc1C(=O)[O-])C(C)(O)O,"[-0.500416, 0.732486, -0.684496, -0.684496, -0.479185, 0.188665, -0.1689, -0.076569, -0.102627, -0.094284, -0.12811, 0.698304, -0.73763, -0.824308, 0.732486, -0.500416, -0.684496, -0.684496, 0.140163, 0.140163, 0.140163, 0.427295, 0.427295, 0.120859, 0.110179, 0.107885, 0.109407, 0.140163, 0.140163, 0.140163, 0.427295, 0.427295]"
Nc1cc(I)cc(I)c1,"[-0.68667, 0.346387, -0.277908, 0.104914, -0.113186, -0.238032, 0.104545, -0.112662, -0.276581, 0.36585, 0.36361, 0.144247, 0.131291, 0.144196]"
COc1ccc(OC)c2c1CN(c1nn3cc(C)nc3s1)CC2O,"[-0.131639, -0.219417, 0.190247, -0.211231, -0.203572, 0.190055, -0.215455, -0.132755, -0.121666, -0.039819, -0.053034, -0.101629, 0.256168, -0.414877, 0.173308, -0.234473, 0.242967, -0.384939, -0.598827, 0.186874, 0.0048, -0.072137, 0.222386, -0.635875, 0.106829, 0.106829, 0.106829, 0.134644, 0.13247, 0.106829, 0.106829, 0.106829, 0.100639, 0.100639, 0.170725, 0.127789, 0.127789, 0.127789, 0.099744, 0.099744, 0.050316, 0.391278]"
c1ccc(C2=Nn3cnnc3SC2c2ccccc2)cc1,"[-0.090409, -0.087786, -0.120217, 0.014042, 0.227029, -0.304114, 0.119215, 0.090428, -0.346374, -0.379664, 0.193326, -0.013702, -0.094741, 0.064118, -0.137894, -0.086702, -0.096563, -0.086702, -0.137894, -0.120217, -0.087786, 0.111693, 0.112823, 0.119362, 0.185843, 0.162574, 0.115636, 0.1087, 0.10945, 0.1087, 0.115636, 0.119362, 0.112823]"
O=C(c1nnn(-c2ccccc2)c1C(F)(F)F)N1CCCCC1,"[-0.64605, 0.457924, 0.032161, -0.224196, -0.141981, 0.144319, 0.113869, -0.156373, -0.075682, -0.086258, -0.075682, -0.156373, -0.107839, 0.770739, -0.239672, -0.239672, -0.239672, -0.112213, -0.019942, -0.145083, -0.116514, -0.145083, -0.019942, 0.144846, 0.121124, 0.118134, 0.121124, 0.144846, 0.076212, 0.076212, 0.083934, 0.083934, 0.069279, 0.069279, 0.083934, 0.083934, 0.076212, 0.076212]"
CSc1ccc(C(=O)C(C)(C)[NH+]2CCOCC2)cc1,"[-0.354353, -0.07881, 0.065713, -0.138022, -0.09928, -0.045006, 0.403265, -0.452591, 0.20457, -0.430846, -0.419279, -0.053799, -0.088255, 0.049974, -0.325028, 0.050209, -0.080345, -0.107966, -0.143286, 0.148492, 0.148492, 0.148492, 0.128661, 0.131532, 0.149112, 0.149112, 0.149112, 0.149112, 0.149112, 0.149112, 0.32066, 0.132396, 0.132396, 0.083089, 0.083089, 0.083089, 0.083089, 0.132396, 0.132396, 0.131532, 0.128661]"
S=C(N1CCCCC1)C[NH2+]Cc1cc2c(cc1)OCO2,"[-0.631783, 0.258185, 0.002099, -0.026381, -0.151509, -0.117203, -0.138982, -0.050875, -0.096704, -0.178249, -0.053256, 0.054554, -0.248841, 0.16043, 0.161502, -0.197301, -0.156568, -0.274758, 0.230795, -0.275674, 0.078311, 0.078871, 0.082064, 0.098986, 0.074906, 0.071413, 0.079928, 0.087716, 0.093724, 0.112805, 0.166058, 0.156497, 0.34974, 0.33848, 0.127503, 0.12963, 0.158232, 0.144586, 0.12526, 0.09137, 0.084443]"
Cc1nn(C)c2c(N3CCCC(C(=O)NC4CC4)C3)nccc12,"[-0.381998, 0.213559, -0.430924, 0.202667, -0.2546, -0.02947, 0.29206, -0.227778, -0.008721, -0.139186, -0.129418, -0.118085, 0.568555, -0.677648, -0.428148, 0.146918, -0.25878, -0.264925, -0.041107, -0.453985, 0.060381, -0.166951, -0.043658, 0.132211, 0.132742, 0.133549, 0.128898, 0.116488, 0.125535, 0.063706, 0.053321, 0.082325, 0.093697, 0.082523, 0.080201, 0.097416, 0.340315, 0.07402, 0.119183, 0.128357, 0.123195, 0.116028, 0.043592, 0.083437, 0.089142, 0.131363]"
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,"[-0.118059, -0.22278, 0.383665, -0.468103, 0.188877, -0.004367, -0.321491, 0.541664, -0.678742, -0.421394, 0.151134, -0.265118, -0.265118, 0.305938, -0.603781, -0.157459, 0.169498, -0.380736, -0.077295, -0.086894, 0.110668, 0.110668, 0.110668, 0.326875, 0.075606, 0.120414, 0.120414, 0.120414, 0.120414, 0.345025, 0.345025, 0.141457, 0.141457, 0.141457]"
O=C(Cn1nc(Cl)nc1Cl)NC1CCCCC1,"[-0.695678, 0.569172, -0.211655, 0.147703, -0.408915, 0.379766, -0.046563, -0.55217, 0.319115, -0.005615, -0.426395, 0.164642, -0.185798, -0.120514, -0.127842, -0.120514, -0.185798, 0.17092, 0.17092, 0.353624, 0.066297, 0.082598, 0.082598, 0.069755, 0.069755, 0.067945, 0.067945, 0.069755, 0.069755, 0.082598, 0.082598]"
Cc1ccc(NC(=O)C2=NCCN2C(=O)c2ccccc2)cc1,"[-0.373209, 0.147164, -0.151467, -0.183032, 0.226446, -0.396076, 0.520956, -0.618415, 0.252733, -0.467338, 0.015674, -0.041529, -0.176285, 0.531838, -0.588655, -0.055908, -0.120522, -0.087444, -0.093834, -0.087444, -0.120522, -0.183032, -0.151467, 0.117895, 0.117895, 0.117895, 0.116171, 0.126754, 0.365106, 0.097872, 0.097872, 0.099166, 0.099166, 0.129443, 0.115473, 0.112823, 0.115473, 0.129443, 0.126754, 0.116171]"
O=C(n1cc(-c2ncc(C(F)(F)F)cc2Cl)cn1)C(F)(F)F,"[-0.400102, 0.353439, 0.072731, -0.048871, -0.059338, 0.197036, -0.363243, 0.104116, -0.156089, 0.770796, -0.251525, -0.251525, -0.251525, -0.087766, 0.07805, -0.073483, 0.038225, -0.30935, 0.676052, -0.222754, -0.222754, -0.222754, 0.175903, 0.122231, 0.17129, 0.161209]"
CC(C)(C)OC(=O)N1CCC(=O)C(C(F)(F)F)CC1,"[-0.431901, 0.454649, -0.431901, -0.431901, -0.350346, 0.693255, -0.673027, -0.254179, -0.016291, -0.29272, 0.537808, -0.546917, -0.316625, 0.78475, -0.259665, -0.259665, -0.259665, -0.139403, -0.016979, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.099558, 0.099558, 0.148943, 0.148943, 0.192202, 0.110844, 0.110844, 0.083757, 0.083757]"
S1C(=C2C(=O)N(c3ccccc3)N=C2C)SCCC1,"[0.049404, 0.055597, -0.231553, 0.474917, -0.597819, -0.017098, 0.18049, -0.195257, -0.080797, -0.128537, -0.079435, -0.188401, -0.383566, 0.279691, -0.400196, 0.033964, -0.163762, -0.106274, -0.161624, 0.119773, 0.109344, 0.106718, 0.11248, 0.105084, 0.137356, 0.132829, 0.137741, 0.110673, 0.144829, 0.095445, 0.09373, 0.142392, 0.11186]"
N#CCSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,"[-0.537067, 0.387839, -0.217309, -0.010423, 0.269257, -0.448848, 0.247942, -0.172098, -0.048791, -0.10513, -0.06643, -0.146237, 0.493903, -0.578194, -0.018394, -0.328679, 0.549965, -0.604283, -0.053145, -0.109101, -0.087731, -0.086415, -0.087731, -0.109101, 0.20956, 0.20956, 0.136657, 0.121015, 0.11896, 0.11393, 0.368834, 0.120818, 0.115777, 0.114495, 0.115777, 0.120818]"
Cc1cc2c3c(c1)c(=O)oc(=O)n3C(C)(C)CC2C,"[-0.376445, 0.149221, -0.150926, -0.005297, 0.152936, -0.175837, -0.135979, 0.610471, -0.534184, -0.350155, 0.693165, -0.571431, -0.237982, 0.335361, -0.420602, -0.42649, -0.245538, 0.051939, -0.361493, 0.124163, 0.123366, 0.124656, 0.121482, 0.121585, 0.121241, 0.132891, 0.127734, 0.126294, 0.12665, 0.12763, 0.108982, 0.101465, 0.071257, 0.117176, 0.112197, 0.110497]"
OC(c1ccccc1)(c1ccccc1)C(O)C[NH+](C)C,"[-0.598137, 0.210126, 0.003855, -0.127113, -0.0944, -0.101991, -0.095725, -0.129233, 0.007775, -0.142032, -0.093331, -0.106208, -0.090871, -0.136789, 0.156002, -0.571102, -0.100655, 0.083275, -0.243407, -0.236601, 0.423433, 0.102266, 0.106198, 0.106797, 0.108546, 0.104162, 0.122493, 0.107396, 0.103634, 0.103939, 0.117742, 0.084863, 0.408277, 0.117852, 0.109138, 0.333313, 0.13955, 0.148682, 0.146239, 0.135226, 0.133066, 0.14375]"
Cc1ccccc1-n1c2c(cc(C[NH3+])c1=O)CC(C)CC2,"[-0.36761, 0.094746, -0.149258, -0.090185, -0.096136, -0.155819, 0.100402, -0.151854, 0.166522, -0.018162, -0.124009, -0.107821, 0.042541, -0.427213, 0.474109, -0.691431, -0.188545, 0.079367, -0.363731, -0.151605, -0.188715, 0.124896, 0.124896, 0.124896, 0.119552, 0.112723, 0.11483, 0.131507, 0.150707, 0.1057, 0.1057, 0.396579, 0.396579, 0.396579, 0.089417, 0.089417, 0.051837, 0.103676, 0.103676, 0.103676, 0.084353, 0.084353, 0.099428, 0.099428]"
CC(c1ccccc1)n1cnnc1CCn1cccn1,"[-0.386295, 0.128888, 0.029658, -0.140997, -0.093259, -0.101053, -0.093259, -0.140997, -0.06826, 0.109596, -0.381228, -0.4048, 0.307284, -0.237275, -0.03826, 0.189481, -0.083594, -0.243533, -0.000981, -0.441521, 0.127067, 0.127067, 0.127067, 0.092409, 0.11722, 0.110584, 0.109385, 0.110584, 0.11722, 0.151142, 0.132693, 0.132693, 0.098502, 0.098502, 0.161939, 0.147597, 0.128738]"
O=C([O-])C1CCCc2sc(C3CC(O)C[NH2+]3)nc21,"[-0.850885, 0.72125, -0.818896, -0.160393, -0.130981, -0.11622, -0.149198, -0.02906, 0.028451, 0.120791, 0.113055, -0.23978, 0.26201, -0.65258, -0.080986, -0.198844, -0.417984, 0.150202, 0.091852, 0.083382, 0.083382, 0.080766, 0.080766, 0.097128, 0.097128, 0.138001, 0.115139, 0.115139, 0.047605, 0.442162, 0.127314, 0.127314, 0.361488, 0.361488]"
Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12,"[-0.361902, 0.167237, -0.262549, 0.086719, 0.188575, -0.449698, 0.399492, -0.403089, 0.566504, -0.557568, -0.064497, -0.103104, -0.091151, -0.080417, -0.091151, -0.103104, -0.07048, 0.417032, -0.510587, -0.201605, 0.124722, 0.124722, 0.124722, 0.179723, 0.371899, 0.124179, 0.117734, 0.11573, 0.117734, 0.124179]"
COC(O)=C1C(C)=NC(=O)[C@]1(Nc1nc(C)cc(C)n1)C(F)(F)F,"[-0.169345, -0.190642, 0.551076, -0.466511, -0.361391, 0.451019, -0.423679, -0.657563, 0.569665, -0.566401, -0.002168, -0.421212, 0.550023, -0.545807, 0.393865, -0.41178, -0.367455, 0.393865, -0.41178, -0.545807, 0.733659, -0.250481, -0.250481, -0.250481, 0.138494, 0.138494, 0.138494, 0.472142, 0.152509, 0.152509, 0.152509, 0.349902, 0.135132, 0.135132, 0.135132, 0.143967, 0.135132, 0.135132, 0.135132]"
N#Cc1nc2c(C#N)c3ccc4ccccc4n3c2nc1C#N,"[-0.403406, 0.275918, 0.14284, -0.301431, 0.147381, -0.177294, 0.354866, -0.518097, 0.206276, -0.177933, -0.043457, 0.014646, -0.107819, -0.096625, -0.041432, -0.17509, 0.159075, -0.045557, 0.254939, -0.279798, 0.123645, 0.275138, -0.415553, 0.169535, 0.155999, 0.129685, 0.123237, 0.123423, 0.12689]"
CC(C)(C)OC(=O)N1CCC(c2n[nH]c(N)c2C#N)CC1,"[-0.432339, 0.455879, -0.432339, -0.432339, -0.359412, 0.692866, -0.682286, -0.237168, -0.010984, -0.172522, -0.017158, 0.180725, -0.409513, -0.200607, 0.410928, -0.686559, -0.294447, 0.390207, -0.616409, -0.172522, -0.010984, 0.12547, 0.12547, 0.12547, 0.12547, 0.12547, 0.12547, 0.12547, 0.12547, 0.12547, 0.078659, 0.078659, 0.089835, 0.089835, 0.074637, 0.377011, 0.391065, 0.391065, 0.089835, 0.089835, 0.078659, 0.078659]"
O=C(OCC(OCC)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O)N,"[-0.724331, 0.802119, -0.332335, 0.022095, 0.154446, -0.341767, 0.119608, -0.3658, -0.207448, 0.071832, -0.161761, -0.117064, -0.124818, 0.411924, -0.444804, -0.019534, -0.353121, 0.047527, -0.233374, -0.113709, -0.125089, 0.415376, -0.509211, -0.741297, 0.09457, 0.083007, 0.064548, 0.050568, 0.059275, 0.118757, 0.116156, 0.11094, 0.121193, 0.123663, 0.117635, 0.120016, 0.132054, 0.124026, 0.139791, 0.120035, 0.122637, 0.132349, 0.115595, 0.397896, 0.405828]"
[O-][N+](=O)c1n(C2=CC(C)(C)Oc3c2cc(C#N)cc3)ccc1,"[-0.439866, 0.576466, -0.483762, 0.067141, -0.035916, 0.136248, -0.227485, 0.410678, -0.429905, -0.429905, -0.276838, 0.288182, -0.087713, -0.117801, 9.2e-05, 0.33382, -0.552185, -0.078773, -0.217453, 0.017711, -0.171477, -0.164429, 0.170166, 0.133519, 0.133519, 0.133519, 0.133519, 0.133519, 0.133519, 0.13534, 0.140669, 0.154737, 0.163966, 0.15325, 0.163932]"
N#CCCC1(CCC#N)c2ccccc2C(=O)c2ccccc21,"[-0.571413, 0.404953, -0.187924, -0.175729, 0.068702, -0.174269, -0.189939, 0.406004, -0.57235, 0.056646, -0.141085, -0.057193, -0.102618, -0.08381, -0.089503, 0.435701, -0.581438, -0.087879, -0.081404, -0.10694, -0.051812, -0.144479, 0.055906, 0.153691, 0.153691, 0.104519, 0.104519, 0.104519, 0.104519, 0.153691, 0.153691, 0.125532, 0.116725, 0.118177, 0.109084, 0.109084, 0.118177, 0.116725, 0.125532]"
Cc1ccc(S(=O)(=O)c2c(N)nc(N)nc2N)cc1,"[-0.385432, 0.195438, -0.14895, -0.072671, -0.141248, 1.124682, -0.668347, -0.668347, -0.499156, 0.533556, -0.640928, -0.693764, 0.652287, -0.69501, -0.693764, 0.533556, -0.640928, -0.072671, -0.14895, 0.128405, 0.128405, 0.128405, 0.131177, 0.128145, 0.364177, 0.364177, 0.38504, 0.38504, 0.364177, 0.364177, 0.128145, 0.131177]"
Cc1ccsc1C(=O)N1CC2CC1(C(=O)NCC1CC1)C2,"[-0.365607, 0.13691, -0.175644, -0.182037, 0.094025, -0.214447, 0.530981, -0.606565, -0.219222, -0.058138, 0.014133, -0.243775, 0.117934, 0.531371, -0.715939, -0.394153, 0.023172, -0.02832, -0.240819, -0.240819, -0.243775, 0.127178, 0.127178, 0.127178, 0.143707, 0.168422, 0.092519, 0.092519, 0.101093, 0.118779, 0.118779, 0.357412, 0.072317, 0.072317, 0.089785, 0.108498, 0.108498, 0.108498, 0.108498, 0.118779, 0.118779]"
O=C1CCCc2c1c(C1CCCCC1)nn2-c1ncccn1,"[-0.563697, 0.509995, -0.266066, -0.094526, -0.209241, 0.20929, -0.250761, 0.221949, -0.016749, -0.152055, -0.12181, -0.122316, -0.12181, -0.152055, -0.440438, 0.055434, 0.469049, -0.442304, 0.169421, -0.200518, 0.169421, -0.442304, 0.116941, 0.116941, 0.086552, 0.086552, 0.113906, 0.113906, 0.071639, 0.075499, 0.075499, 0.066951, 0.066951, 0.06538, 0.06538, 0.066951, 0.066951, 0.075499, 0.075499, 0.118588, 0.147916, 0.118588]"
CC(=O)Nc1cc(C)ccc1OC(C)(C)C(=O)OC(C)(C)C,"[-0.494958, 0.684159, -0.7215, -0.409487, 0.132878, -0.234554, 0.161177, -0.372877, -0.156708, -0.189773, 0.164577, -0.331593, 0.261568, -0.423755, -0.423755, 0.553767, -0.566254, -0.312582, 0.452527, -0.434877, -0.434877, -0.434877, 0.163545, 0.163545, 0.163545, 0.323581, 0.132004, 0.119257, 0.119257, 0.119257, 0.116344, 0.125175, 0.13886, 0.13886, 0.13886, 0.13886, 0.13886, 0.13886, 0.128123, 0.128123, 0.128123, 0.128123, 0.128123, 0.128123, 0.128123, 0.128123, 0.128123]"
CCOC(=O)c1c[nH]c2cc(SC)sc2c1=O,"[-0.365436, 0.127744, -0.301493, 0.638595, -0.633887, -0.296887, 0.128042, -0.216544, 0.226652, -0.255864, -0.000767, -0.003052, -0.362427, 0.089133, -0.203152, 0.441706, -0.665503, 0.118235, 0.118235, 0.118235, 0.070013, 0.070013, 0.14111, 0.381686, 0.178383, 0.15241, 0.15241, 0.15241]"
Cc1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,"[-0.440416, 0.373129, -0.157122, 0.199718, -0.062607, -0.339575, 0.313245, -0.51799, -0.246871, -0.051688, -0.172038, 0.437361, -0.611008, -0.298816, 0.291195, -0.392165, -0.351301, 0.126705, -0.075168, 0.163227, -0.16685, -0.07303, -0.098785, -0.073607, -0.170016, 0.166002, 0.152888, 0.166077, 0.119791, 0.123758, 0.126467, 0.467003, 0.155933, 0.120679, 0.178748, 0.123276, 0.119699, 0.115153, 0.114615, 0.144385]"
CC1C(=O)CN=C(c2ccccc2)c2cc(Cl)sc21,"[-0.344722, -0.078232, 0.501168, -0.539077, -0.124951, -0.394346, 0.233121, 0.015379, -0.122009, -0.093395, -0.089016, -0.093395, -0.122009, -0.036006, -0.215223, 0.05367, -0.056536, 0.066177, 0.000771, 0.128951, 0.128951, 0.128951, 0.1229, 0.109072, 0.109072, 0.109946, 0.112167, 0.109769, 0.112167, 0.109946, 0.156737]"
O=C([O-])c1sc(Br)c2c1CCCC2,"[-0.836143, 0.705867, -0.789625, -0.199011, 0.035841, -0.050963, -0.057161, 0.005582, 0.081042, -0.143095, -0.121403, -0.121643, -0.14463, 0.085559, 0.085559, 0.073488, 0.073488, 0.075204, 0.075204, 0.083421, 0.083421]"
C[NH+](C[NH+]1CCOCC1)C1OC(CO)C(O)C(O)C1O,"[-0.269455, -0.025106, 0.012035, -0.01681, -0.096999, 0.054565, -0.319072, 0.054565, -0.096999, 0.218022, -0.316574, 0.111489, 0.077337, -0.625905, 0.11479, -0.621784, 0.111489, -0.611233, 0.096426, -0.563313, 0.166161, 0.166161, 0.166161, 0.327892, 0.16073, 0.16073, 0.321951, 0.149574, 0.149574, 0.081387, 0.081387, 0.081387, 0.081387, 0.149574, 0.149574, 0.119666, 0.066402, 0.078522, 0.078522, 0.429759, 0.070158, 0.448736, 0.066402, 0.431201, 0.094659, 0.43488]"
O=C([O-])c1ccn(-c2cccc(O)c2)c1-c1ccccc1,"[-0.853319, 0.70375, -0.810221, -0.192132, -0.231107, -0.090956, -0.030883, 0.201368, -0.220361, -0.051122, -0.270515, 0.35033, -0.576414, -0.321512, 0.094423, 0.045986, -0.141394, -0.100006, -0.103888, -0.107526, -0.112114, 0.134948, 0.134781, 0.113401, 0.114422, 0.140682, 0.47876, 0.149774, 0.115716, 0.108097, 0.106171, 0.108924, 0.111939]"
Clc1c(F)cc(NC(=O)C(=O)NOC2C[NH+](C)CCC2)cc1,"[-0.1067, 0.010211, 0.255134, -0.145273, -0.311244, 0.269772, -0.377417, 0.46098, -0.559861, 0.409659, -0.578206, -0.245213, -0.181812, 0.157975, -0.114419, 0.066292, -0.251732, -0.044187, -0.146567, -0.205442, -0.196085, -0.117674, 0.189356, 0.366993, 0.367922, 0.093508, 0.12827, 0.130391, 0.338978, 0.14808, 0.14154, 0.143497, 0.119991, 0.109873, 0.097047, 0.106745, 0.091206, 0.098067, 0.132302, 0.148044]"
CCCN1C(=[NH2+])[C@H](c2cccc(Cl)c2)N=C1C,"[-0.318006, -0.105228, -0.036852, -0.151395, 0.427172, -0.54716, 0.014508, 0.084242, -0.152892, -0.059812, -0.162313, 0.164623, -0.144704, -0.209866, -0.536096, 0.444172, -0.448652, 0.105096, 0.105096, 0.105096, 0.08012, 0.08012, 0.113885, 0.113885, 0.408384, 0.408384, 0.173514, 0.123892, 0.120254, 0.136596, 0.154539, 0.169799, 0.169799, 0.169799]"
NC(=O)Cc1c(Br)oc2ccc3ccccc3c12,"[-0.695209, 0.678062, -0.724975, -0.293965, -0.023211, 0.13084, -0.04557, -0.1943, 0.207675, -0.186835, -0.13715, 0.050504, -0.142709, -0.105655, -0.092358, -0.142286, 0.049954, -0.096959, 0.386582, 0.386582, 0.144909, 0.144909, 0.147159, 0.120616, 0.115105, 0.10768, 0.110104, 0.100503]"
CCOC(=O)c1nsc2c(OCC)ncnc12,"[-0.365687, 0.12674, -0.284936, 0.596091, -0.580447, 0.061934, -0.345223, 0.290511, -0.199015, 0.455113, -0.235339, 0.118393, -0.365064, -0.477917, 0.292274, -0.437048, 0.211026, 0.120644, 0.120644, 0.120644, 0.0769, 0.0769, 0.075837, 0.075837, 0.120812, 0.120812, 0.120812, 0.108749]"
CCOc1ccccc1OC(c1ccccc1)C(O)CO,"[-0.360181, 0.115933, -0.250512, 0.16339, -0.231296, -0.095186, -0.119679, -0.196107, 0.143313, -0.303666, 0.113418, 0.042879, -0.142587, -0.097023, -0.111288, -0.098096, -0.130519, 0.161313, -0.604877, 0.04645, -0.611645, 0.116767, 0.118534, 0.114943, 0.064495, 0.0657, 0.123319, 0.11058, 0.110681, 0.130587, 0.070313, 0.101779, 0.105024, 0.10774, 0.104236, 0.099286, 0.040687, 0.41077, 0.064436, 0.059889, 0.4462]"
CC(C(=O)N1CC[NH2+]CC1)c1ccccc1Br,"[-0.350612, -0.073794, 0.495283, -0.664236, -0.153611, -0.054955, -0.028996, -0.196308, -0.028996, -0.054955, 0.04544, -0.140726, -0.095119, -0.085243, -0.149574, 0.063436, -0.118726, 0.114532, 0.114532, 0.114532, 0.112023, 0.102741, 0.102741, 0.123099, 0.123099, 0.377094, 0.377094, 0.123099, 0.123099, 0.102741, 0.102741, 0.122193, 0.111614, 0.117264, 0.127449]"
[NH3+]C(c1ccccc1)C(Cc1ccccc1)C(=O)[O-],"[-0.467387, 0.144472, 0.03378, -0.136399, -0.087881, -0.097552, -0.087881, -0.136399, -0.171025, -0.174732, 0.104449, -0.156102, -0.095251, -0.11841, -0.095251, -0.156102, 0.698274, -0.802261, -0.777786, 0.380232, 0.380232, 0.380232, 0.084087, 0.115573, 0.105104, 0.101473, 0.105104, 0.115573, 0.111767, 0.092895, 0.092895, 0.104997, 0.101403, 0.101473, 0.101403, 0.104997]"
CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccon3)c2c1,"[-0.215738, -0.234013, -0.215738, 1.132012, -0.617331, -0.617331, -0.089614, -0.089312, -0.10496, 0.130605, -0.251753, -0.109413, 0.14377, -0.177229, -0.023564, 0.188224, -0.281189, 0.070676, -0.034682, -0.316554, 0.053762, -0.131565, 0.116364, 0.116364, 0.116364, 0.116364, 0.116364, 0.116364, 0.144848, 0.163792, 0.131277, 0.131277, 0.185423, 0.165648, 0.170489]"
O=C1N(C)C(=O)C(C=Nc2ccc(O)cc2)C(=O)N1C,"[-0.585616, 0.618307, -0.195256, -0.208593, 0.564685, -0.537478, -0.313008, 0.185921, -0.387224, 0.176299, -0.16018, -0.220874, 0.317031, -0.575, -0.235759, -0.158289, 0.568059, -0.531314, -0.201561, -0.209909, 0.130906, 0.126432, 0.128816, 0.219088, 0.105362, 0.125759, 0.133972, 0.461763, 0.144616, 0.126574, 0.125178, 0.127703, 0.133591]"
[O-][n+]1cc(Cc2cc3c(oc(C([O-])=O)c3)cc2)ccc1,"[-0.723607, 0.396135, -0.122253, 0.107893, -0.20837, 0.092012, -0.184979, 0.014948, 0.205248, -0.218332, 0.073569, 0.661253, -0.807539, -0.806477, -0.233383, -0.190832, -0.134948, -0.127266, -0.093786, -0.064505, 0.160967, 0.112279, 0.110528, 0.129878, 0.168766, 0.143087, 0.115299, 0.128035, 0.143279, 0.153101]"
O=C1c2ccccc2C2(O)c3ccc(O)cc3NC12O,"[-0.525229, 0.376343, -0.084261, -0.070064, -0.100278, -0.052034, -0.119269, 0.017487, 0.208627, -0.585758, -0.140732, -0.079007, -0.290146, 0.35499, -0.579796, -0.366962, 0.245515, -0.475773, 0.275482, -0.60404, 0.120288, 0.119688, 0.120556, 0.122373, 0.440227, 0.112843, 0.129615, 0.47902, 0.160987, 0.349101, 0.440207]"
CC(C)CCS(=O)(=O)Nc1ccnn1CC1CCOC1,"[-0.366681, 0.131673, -0.366681, -0.133351, -0.333332, 1.272273, -0.656331, -0.656331, -0.579058, 0.268075, -0.321109, 0.011321, -0.429074, 0.114999, -0.087441, -0.015476, -0.181588, 0.07964, -0.372404, 0.042133, 0.106298, 0.106298, 0.106298, 0.048157, 0.106298, 0.106298, 0.106298, 0.084264, 0.084264, 0.172605, 0.172605, 0.390703, 0.173286, 0.131121, 0.098974, 0.098974, 0.06527, 0.092537, 0.092537, 0.056765, 0.056765, 0.061066, 0.061066]"
Cc1nn(CC[NH+](C)C)c2oc(=O)cc(C(F)(F)F)c12,"[-0.396408, 0.262127, -0.406373, 0.08676, -0.083518, -0.072242, 0.084547, -0.244871, -0.248546, 0.301587, -0.23589, 0.642145, -0.5898, -0.30183, 0.002127, 0.761768, -0.233964, -0.239144, -0.241859, -0.20711, 0.140036, 0.140036, 0.140036, 0.137676, 0.137676, 0.128859, 0.128859, 0.334395, 0.146575, 0.146575, 0.146575, 0.146575, 0.146575, 0.146575, 0.193476]"
s1c(NC(=[NH2+])C)nnc1-c1c(-c2ccccc2)cccc1,"[0.04326, 0.300324, -0.374871, 0.624749, -0.582986, -0.487835, -0.273388, -0.275703, 0.150272, -0.017763, 0.041376, 0.048866, -0.141056, -0.085369, -0.106352, -0.092116, -0.145803, -0.136521, -0.075846, -0.095707, -0.113411, 0.397677, 0.416784, 0.422854, 0.180489, 0.178809, 0.176181, 0.112457, 0.108472, 0.107606, 0.109618, 0.111837, 0.120625, 0.114824, 0.116386, 0.12126]"
N=c1sc(N2CCOCC2)nn1CC(=O)c1ccccc1,"[-0.788399, 0.371683, -0.061955, 0.24647, -0.150104, -0.057704, 0.055312, -0.359539, 0.051891, -0.068508, -0.414077, -0.004522, -0.175019, 0.463273, -0.50215, -0.054438, -0.105493, -0.094652, -0.071962, -0.096708, -0.096655, 0.35338, 0.094611, 0.094611, 0.075549, 0.075549, 0.075549, 0.075549, 0.094611, 0.094611, 0.145742, 0.145742, 0.120647, 0.115443, 0.11557, 0.115443, 0.120647]"
C[NH2+]C(C(N)=O)c1cc(OC)c(OC)cc1Br,"[-0.199526, -0.160393, -0.029269, 0.605029, -0.668787, -0.671492, -0.007258, -0.235709, 0.162559, -0.221296, -0.132559, 0.172321, -0.179186, -0.132622, -0.266943, 0.06296, -0.086661, 0.142275, 0.142275, 0.142275, 0.335558, 0.335558, 0.15293, 0.396866, 0.396866, 0.158128, 0.105857, 0.105857, 0.105857, 0.105857, 0.105857, 0.105857, 0.150959]"
CC(=O)n1oc2c(Br)cc(Br)cc2c1=O,"[-0.503013, 0.644205, -0.572836, -0.094587, -0.115917, 0.174935, 0.033067, -0.052026, -0.138787, 0.111811, -0.108348, -0.094976, -0.125517, 0.510182, -0.548791, 0.179238, 0.179238, 0.179238, 0.178921, 0.163964]"
CC1=NC(=O)C2(CCC3C[NH+](Cc4ccc(F)cc4)CC23)N1,"[-0.451174, 0.571445, -0.727656, 0.546128, -0.603213, 0.130481, -0.191222, -0.148569, 0.002173, -0.077965, 0.009444, -0.102216, 0.041541, -0.112199, -0.228227, 0.300421, -0.168713, -0.231081, -0.112658, -0.07025, -0.055546, -0.402808, 0.165594, 0.165594, 0.165594, 0.107232, 0.107232, 0.088877, 0.088877, 0.077276, 0.116786, 0.116786, 0.328974, 0.135445, 0.135445, 0.134889, 0.149448, 0.149448, 0.134889, 0.120772, 0.120772, 0.097333, 0.374604]"
CC(C)c1nc(CC2(C)C(=O)N=C3C=CC=CN23)n(-c2ccccn2)n1,"[-0.350153, 0.054172, -0.350153, 0.32706, -0.488214, 0.34912, -0.294164, 0.18589, -0.400203, 0.54243, -0.623448, -0.722705, 0.399498, -0.221961, 0.017236, -0.184441, 0.07074, -0.079891, 0.018841, 0.312206, -0.206748, -0.008013, -0.146648, 0.122332, -0.454668, -0.446138, 0.109336, 0.109336, 0.109336, 0.077496, 0.109336, 0.109336, 0.109336, 0.158811, 0.158811, 0.135648, 0.135648, 0.135648, 0.156823, 0.13288, 0.14292, 0.157912, 0.163377, 0.129829, 0.130339, 0.105867]"
Clc1ccc(S(=O)(=O)/C(C#N)=C/N2CC[NH+](C)CC2)cc1,"[-0.127031, 0.179854, -0.152199, -0.057157, -0.12548, 1.084408, -0.656607, -0.633811, -0.331313, 0.339963, -0.534721, 0.092915, 0.030417, -0.080095, -0.073528, 0.042959, -0.24662, -0.073535, -0.093955, -0.052148, -0.1528, 0.158313, 0.139499, 0.163684, 0.134162, 0.127111, 0.129214, 0.145278, 0.338237, 0.152214, 0.143836, 0.142243, 0.137626, 0.140586, 0.154071, 0.123077, 0.134002, 0.157332]"
O=C1CC(=NCc2cccnc2)C2(CCCCC2)O1,"[-0.642427, 0.692098, -0.398388, 0.239431, -0.365318, -0.027105, 0.04382, -0.085465, -0.13832, 0.094628, -0.432551, 0.044122, 0.231486, -0.207083, -0.114425, -0.12831, -0.112398, -0.206199, -0.329516, 0.197776, 0.200609, 0.095004, 0.094332, 0.115502, 0.12888, 0.089398, 0.099157, 0.098701, 0.098288, 0.070533, 0.075763, 0.073057, 0.070037, 0.075286, 0.070584, 0.090816, 0.098198]"
COC(=O)C1=C(C)N=C(C(=O)C(C)OC(=O)c2c(C)noc2C)C1C,"[-0.131999, -0.237672, 0.613552, -0.613311, -0.224877, 0.325673, -0.411608, -0.420198, 0.173997, 0.378457, -0.424141, 0.136769, -0.391566, -0.286762, 0.638277, -0.586071, -0.330275, 0.313889, -0.392222, -0.360815, -0.072797, 0.367121, -0.429795, -0.002971, -0.350762, 0.112444, 0.112444, 0.112444, 0.143641, 0.143641, 0.143641, 0.108135, 0.137599, 0.137599, 0.137599, 0.1465, 0.1465, 0.1465, 0.161179, 0.161179, 0.161179, 0.135462, 0.124141, 0.124141, 0.124141]"
COC1COCC1NC(=O)CCC(=O)Nc1ccccc1SC,"[-0.13255, -0.321683, 0.134835, -0.004396, -0.34686, 0.017067, 0.094466, -0.428176, 0.609608, -0.697091, -0.257216, -0.246754, 0.620745, -0.64016, -0.439417, 0.203365, -0.179449, -0.078244, -0.107289, -0.12143, -0.026984, -0.109116, -0.345838, 0.096161, 0.096161, 0.096161, 0.065458, 0.07522, 0.07522, 0.0745, 0.0745, 0.076191, 0.350163, 0.119638, 0.119638, 0.12833, 0.12833, 0.332717, 0.126216, 0.113861, 0.113502, 0.115541, 0.141685, 0.141685, 0.141685]"
NC(=[NH2+])CCn1c(-c2ccncc2)cc2ccccc12,"[-0.629524, 0.603785, -0.616072, -0.293334, -0.005686, -0.079637, 0.099396, 0.096159, -0.18103, 0.112319, -0.425423, 0.112319, -0.18103, -0.311937, 0.021448, -0.14646, -0.141528, -0.108271, -0.197558, 0.112359, 0.414525, 0.414525, 0.376067, 0.376067, 0.144218, 0.144218, 0.10067, 0.10067, 0.143543, 0.100265, 0.100265, 0.143543, 0.151061, 0.116005, 0.104051, 0.104711, 0.125299]"
CC1(C)CC(=O)C2(C(=O)C1)C(c1ccc(Cl)cc1)C2(C#N)C#N,"[-0.394533, 0.266398, -0.394533, -0.335626, 0.491983, -0.470156, -0.135973, 0.491983, -0.470156, -0.335626, -0.06769, 0.069316, -0.112415, -0.149978, 0.160887, -0.141556, -0.149978, -0.112415, 0.040636, 0.312455, -0.45102, 0.312455, -0.45102, 0.121349, 0.121349, 0.121349, 0.121349, 0.121349, 0.121349, 0.145869, 0.145869, 0.145869, 0.145869, 0.179393, 0.126601, 0.141197, 0.141197, 0.126601]"
N#Cc1c2c(c(N)[nH]c1=O)C(c1ccccc1)C(C#N)C(N)=N2,"[-0.650791, 0.38176, -0.30573, 0.281105, -0.258726, 0.462342, -0.626912, -0.420012, 0.572228, -0.7222, -0.002803, 0.043841, -0.146343, -0.087658, -0.104471, -0.087658, -0.146343, -0.155011, 0.350153, -0.494856, 0.507833, -0.606489, -0.562878, 0.379725, 0.379725, 0.386114, 0.09755, 0.115483, 0.108529, 0.107727, 0.108529, 0.115483, 0.192848, 0.393953, 0.393953]"
CC12CC(=O)CC1(C)CC1(C2)OCc2ccccc2CO1,"[-0.381739, 0.167377, -0.340875, 0.578744, -0.603448, -0.340875, 0.167377, -0.381739, -0.320088, 0.471239, -0.320088, -0.382219, 0.03966, 0.015306, -0.147609, -0.103375, -0.103375, -0.147609, 0.015306, 0.03966, -0.382219, 0.113998, 0.113998, 0.113998, 0.141851, 0.141851, 0.141851, 0.141851, 0.113998, 0.113998, 0.113998, 0.113458, 0.113458, 0.113458, 0.113458, 0.079652, 0.079652, 0.111288, 0.107091, 0.107091, 0.111288, 0.079652, 0.079652]"
O=C([O-])Cc1ccc(S(=O)(=O)Cc2ccsc2)cc1,"[-0.82901, 0.755024, -0.842433, -0.327937, 0.163736, -0.145776, -0.067889, -0.135445, 1.133823, -0.675411, -0.670933, -0.356801, 0.118818, -0.177612, -0.188219, 0.096904, -0.244498, -0.075385, -0.131464, 0.123434, 0.123434, 0.124301, 0.129182, 0.181006, 0.181006, 0.141577, 0.166722, 0.176362, 0.129182, 0.124301]"
CC(=O)OC12C(C)=C(C)C(=O)N1c1ccccc1N2C(C)=O,"[-0.515294, 0.739268, -0.574831, -0.358655, 0.430129, 0.053551, -0.350071, -0.033579, -0.339762, 0.532308, -0.548808, -0.329289, 0.130089, -0.168411, -0.103045, -0.102842, -0.18187, 0.122245, -0.280559, 0.639351, -0.486066, -0.595224, 0.174176, 0.174176, 0.174176, 0.138197, 0.138197, 0.138197, 0.130261, 0.130261, 0.130261, 0.131024, 0.113733, 0.113733, 0.131407, 0.167858, 0.167858, 0.167858]"
CC[NH+]1CCC2(CC1)CC(=O)N(c1ncccn1)c1ccccc12,"[-0.360645, 0.001369, -0.014669, -0.035049, -0.210764, 0.139218, -0.210764, -0.035049, -0.345049, 0.599686, -0.630651, -0.276673, 0.493787, -0.4585, 0.174673, -0.181732, 0.174673, -0.4585, 0.147617, -0.181052, -0.077955, -0.108652, -0.132613, -0.032369, 0.123661, 0.123661, 0.123661, 0.113406, 0.113406, 0.335834, 0.117456, 0.117456, 0.110658, 0.110658, 0.110658, 0.110658, 0.117456, 0.117456, 0.148913, 0.148913, 0.121163, 0.156727, 0.121163, 0.127787, 0.112047, 0.11149, 0.125374]"
C[NH+]1CCC(NS(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1,"[-0.254306, 0.092658, -0.034535, -0.207177, 0.181921, -0.567325, 1.193024, -0.616297, -0.616297, -0.16834, 0.158055, -0.070863, -0.137805, -0.027089, -0.093697, -0.093505, 0.75975, -0.2461, -0.2461, -0.2461, -0.117097, 0.140019, 0.140019, 0.140019, 0.337697, 0.112295, 0.112295, 0.110939, 0.110939, 0.077923, 0.374114, 0.16135, 0.141944, 0.147679, 0.124998, 0.124998]"
Cn1ccsc1=NC(=O)C1(c2ccccc2)CCC1,"[-0.223038, 0.042692, -0.03777, -0.23717, 0.040803, 0.296361, -0.565768, 0.577849, -0.639932, -0.000619, 0.068002, -0.151638, -0.097284, -0.116066, -0.099585, -0.145102, -0.162656, -0.125842, -0.171142, 0.129253, 0.126551, 0.129265, 0.160101, 0.19177, 0.107499, 0.105211, 0.104773, 0.10672, 0.102991, 0.080843, 0.085705, 0.077218, 0.077612, 0.077815, 0.084575]"
P([O-])([O-])(=O)Cc1cc(-c2ccccc2)cc(C[C@@H]([NH3+])C([O-])=O)c1,"[1.363183, -1.034511, -1.034511, -0.98565, -0.457136, 0.185438, -0.226606, 0.067165, 0.062956, -0.149543, -0.099051, -0.115549, -0.099051, -0.149543, -0.239283, 0.105561, -0.222723, 0.048408, -0.425168, 0.631245, -0.742386, -0.739231, -0.218815, 0.109551, 0.109551, 0.10983, 0.110497, 0.107304, 0.105118, 0.107304, 0.110497, 0.109185, 0.110246, 0.110246, 0.094494, 0.357068, 0.357068, 0.357068, 0.109773]"
CCCCN1C=[NH+]c2ccc(NC(C)=O)c(N)c2C1,"[-0.327504, -0.069647, -0.156391, -0.057513, -0.006253, 0.20509, -0.303855, 0.181606, -0.230346, -0.144259, 0.091648, -0.428627, 0.677596, -0.488435, -0.742461, 0.194152, -0.652824, -0.125279, -0.04173, 0.099797, 0.099797, 0.099797, 0.068302, 0.068302, 0.083227, 0.083227, 0.10551, 0.10551, 0.187785, 0.39911, 0.138069, 0.13274, 0.363394, 0.156565, 0.156565, 0.156565, 0.354031, 0.354031, 0.106354, 0.106354]"
CCOc1cc(C#N)cc(Br)c1OC(=O)C(C)OCC,"[-0.366116, 0.113736, -0.21951, 0.193407, -0.237863, 0.07854, 0.329381, -0.502115, -0.172099, 0.0295, -0.052727, 0.124251, -0.270415, 0.589051, -0.553121, 0.107016, -0.390507, -0.339625, 0.119573, -0.368268, 0.118723, 0.118723, 0.118723, 0.0758, 0.0758, 0.164537, 0.164608, 0.107944, 0.128625, 0.128625, 0.128625, 0.055951, 0.055951, 0.115093, 0.115093, 0.115093]"
OCc1ccc(OCc2nc(-c3c(F)cccc3F)cs2)cn1,"[-0.615124, 0.064444, 0.186553, -0.149777, -0.180687, 0.216702, -0.247284, 0.000269, 0.182423, -0.453406, 0.221933, -0.20746, 0.287225, -0.146574, -0.2586, -0.024805, -0.259389, 0.290299, -0.150023, -0.260758, 0.099393, 0.000884, -0.431983, 0.43728, 0.081367, 0.065127, 0.126594, 0.151477, 0.113949, 0.115184, 0.15348, 0.125219, 0.153382, 0.19899, 0.113696]"
CCS(=O)(=O)c1ccc(C)cc1-c1cc(C(=O)OC(C)C)no1,"[-0.301407, -0.275627, 1.135098, -0.680801, -0.648175, -0.155127, -0.063884, -0.14095, 0.201722, -0.385843, -0.173424, 0.035845, 0.212709, -0.283679, 0.073376, 0.600768, -0.588965, -0.276029, 0.303968, -0.409965, -0.399519, -0.24878, -0.037367, 0.11734, 0.134194, 0.098614, 0.167559, 0.173227, 0.131822, 0.134538, 0.133862, 0.12797, 0.131637, 0.149969, 0.197652, 0.050871, 0.121355, 0.13385, 0.128616, 0.122052, 0.128105, 0.122821]"
Nc1ncnc2c1=NC(Sc1ccc(Cl)cc1)N=2,"[-0.545294, 0.484706, -0.571548, 0.349292, -0.577381, 0.366326, 0.088372, -0.348977, 0.216692, -0.129993, 0.057668, -0.096645, -0.154782, 0.161683, -0.144345, -0.154782, -0.096645, -0.500658, 0.40499, 0.40499, 0.099712, 0.160246, 0.11867, 0.144518, 0.144518, 0.11867]"
C#CC(OCCO)(c1ccccc1)c1ccccc1,"[-0.322093, -0.066773, 0.245847, -0.314041, 0.031688, 0.104716, -0.638891, 0.019439, -0.131488, -0.092235, -0.10359, -0.092235, -0.131488, 0.019439, -0.131488, -0.092235, -0.10359, -0.092235, -0.131488, 0.27544, 0.056625, 0.056625, 0.058507, 0.058507, 0.441666, 0.108272, 0.10782, 0.1055, 0.10782, 0.108272, 0.108272, 0.10782, 0.1055, 0.10782, 0.108272]"
O=C1c2n(C)ncc2C(=O)C(NC(=O)C)=C1N1CC1,"[-0.446182, 0.375385, -0.019564, 0.258852, -0.26677, -0.357282, 0.025897, -0.169287, 0.426505, -0.493636, 0.087549, -0.393422, 0.671422, -0.636594, -0.492902, -0.003597, -0.199277, -0.120523, -0.127262, 0.148047, 0.140194, 0.138175, 0.158321, 0.343362, 0.172663, 0.157484, 0.162678, 0.108332, 0.117695, 0.114396, 0.119338]"
O=C1N([C@H]2C=C(C#Cc3ncccc3)CCC2)C(=O)c2c1cccc2,"[-0.538968, 0.529359, -0.275817, 0.159596, -0.186003, 0.127791, -0.086393, -0.194374, 0.296657, -0.45378, 0.113007, -0.144378, -0.02904, -0.171363, -0.160015, -0.10963, -0.184207, 0.529359, -0.538968, -0.077718, -0.077718, -0.06885, -0.068294, -0.068294, -0.06885, 0.082107, 0.129185, 0.097948, 0.130097, 0.127006, 0.14176, 0.093573, 0.093573, 0.080891, 0.080891, 0.091209, 0.091209, 0.132021, 0.121702, 0.121702, 0.132021]"
Cc1ccc(C[NH+](Cc2ccco2)C2OC(=O)c3ccccc32)o1,"[-0.415597, 0.297006, -0.281063, -0.215449, 0.159321, -0.134382, -0.055722, -0.126829, 0.158683, -0.219313, -0.199965, 0.037878, -0.160747, 0.220644, -0.314922, 0.599174, -0.535122, -0.109714, -0.055004, -0.082865, -0.042861, -0.116455, -0.002785, -0.209144, 0.139352, 0.146072, 0.137558, 0.161891, 0.164903, 0.142195, 0.172702, 0.289345, 0.172057, 0.142857, 0.170666, 0.153274, 0.135023, 0.125424, 0.139637, 0.125461, 0.129049, 0.157768]"
COc1cc2c(c(OC)c1OC)C([NH3+])CC(C(=O)[O-])C2,"[-0.130604, -0.204129, 0.186685, -0.319654, 0.119529, -0.167545, 0.131475, -0.194272, -0.125496, 0.008802, -0.241748, -0.135937, 0.192587, -0.474736, -0.198272, -0.105677, 0.719743, -0.82354, -0.856203, -0.173478, 0.109756, 0.109756, 0.109756, 0.131505, 0.104112, 0.104112, 0.104112, 0.100056, 0.100056, 0.100056, 0.077421, 0.387391, 0.387391, 0.387391, 0.102016, 0.102016, 0.082243, 0.096662, 0.096662]"
C=C=Cn1cc(C(=O)[O-])c(=O)c2cc3c(cc12)OCO3,"[-0.33652, 0.041742, -0.106302, 0.011047, 0.031901, -0.263731, 0.735265, -0.824271, -0.822283, 0.410088, -0.669338, -0.115297, -0.203666, 0.15421, 0.200995, -0.297816, 0.170235, -0.248879, 0.220394, -0.258851, 0.181717, 0.181717, 0.163137, 0.150484, 0.146701, 0.159104, 0.094109, 0.094109]"
Cc1ccc(NC(=O)c2c(N)oc(=O)c3nnsc23)cc1,"[-0.373065, 0.142455, -0.149416, -0.195159, 0.233208, -0.410335, 0.583576, -0.597119, -0.332069, 0.537877, -0.605682, -0.275879, 0.590988, -0.59161, -0.094055, -0.095109, -0.198504, 0.153492, 0.051878, -0.195159, -0.149416, 0.117199, 0.117199, 0.117199, 0.115228, 0.125525, 0.332364, 0.401819, 0.401819, 0.125525, 0.115228]"
Cn1c(=O)c(COc2ccccc2C#N)nc2cc(F)ccc12,"[-0.2259, -0.032756, 0.427258, -0.630369, 0.143376, -0.002552, -0.233999, 0.259094, -0.234517, -0.028153, -0.128425, -0.080661, -0.08222, 0.344735, -0.537784, -0.340133, 0.160655, -0.281652, 0.295041, -0.163358, -0.191518, -0.150509, 0.095327, 0.131886, 0.131886, 0.131886, 0.115404, 0.115404, 0.148477, 0.123643, 0.118505, 0.132057, 0.16594, 0.161306, 0.142628]"
O=c1onc(-c2cnccc2C(F)(F)F)n1-c1ccccc1Cl,"[-0.590642, 0.667724, -0.137571, -0.275404, 0.274324, -0.035824, 0.092227, -0.359268, 0.139384, -0.131197, -0.096449, 0.758086, -0.24168, -0.24168, -0.24168, -0.230178, 0.11845, -0.146968, -0.0824, -0.06405, -0.143421, 0.069468, -0.081078, 0.132873, 0.115937, 0.17107, 0.156785, 0.125769, 0.127992, 0.149402]"
CCOc1c(N(C)C)cc(C)c(N)c1Br,"[-0.36215, 0.121797, -0.295801, 0.125175, 0.052671, -0.158037, -0.223901, -0.223901, -0.231751, 0.058122, -0.353433, 0.193683, -0.702273, -0.113568, -0.092318, 0.115643, 0.115643, 0.115643, 0.051583, 0.051583, 0.097738, 0.097738, 0.097738, 0.097738, 0.097738, 0.097738, 0.121142, 0.119357, 0.119357, 0.119357, 0.344975, 0.344975]"
Cn1cncc1-c1cn(Cc2ccccc2)cc1N,"[-0.232661, 0.053157, 0.080822, -0.56015, -0.095213, 0.086883, -0.166112, -0.134191, 0.05118, -0.076604, 0.07704, -0.152767, -0.090701, -0.11072, -0.091368, -0.155297, -0.277518, 0.180339, -0.710646, 0.134081, 0.119787, 0.119603, 0.135134, 0.127038, 0.130344, 0.106765, 0.102638, 0.108483, 0.106722, 0.107184, 0.104342, 0.112819, 0.146775, 0.349356, 0.313454]"
ClCc1nc(CC(=O)Nc2c(OC)cccc2)sc1,"[-0.208576, -0.080649, 0.216464, -0.470723, 0.244177, -0.344188, 0.635571, -0.682952, -0.401348, 0.130052, 0.165988, -0.208172, -0.129101, -0.232331, -0.0968, -0.12127, -0.189075, 0.082704, -0.264777, 0.133369, 0.133369, 0.179867, 0.179867, 0.340987, 0.10647, 0.10647, 0.10647, 0.129984, 0.11111, 0.108646, 0.125367, 0.193032]"
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(O)Cc1ccccc1,"[-0.417054, 0.378711, -0.493557, 0.403676, 0.182469, -0.389804, -0.384037, -0.382257, -0.383197, 0.589528, -0.680802, -0.346104, 0.592257, -0.684292, -0.387468, -0.038967, 0.233129, -0.597675, -0.258845, 0.106356, -0.159447, -0.094089, -0.114839, -0.097579, -0.157539, 0.14636, 0.14636, 0.14636, 0.1191, 0.1191, 0.1191, 0.1191, 0.1191, 0.1191, 0.1191, 0.1191, 0.1191, 0.372907, 0.323283, 0.088198, 0.088198, 0.03952, 0.406917, 0.104422, 0.104422, 0.111454, 0.10634, 0.106986, 0.10634, 0.111454]"
COC(Cc1cc(Br)cs1)(OC)OC,"[-0.111558, -0.372408, 0.593568, -0.320566, 0.078925, -0.234201, 0.100642, -0.125125, -0.259961, 0.084244, -0.372408, -0.111558, -0.372408, -0.111558, 0.101663, 0.101663, 0.101663, 0.140883, 0.140883, 0.152532, 0.185106, 0.101663, 0.101663, 0.101663, 0.101663, 0.101663, 0.101663]"
Cc1ncc2c(c1O)C(c1c(O)[nH]c(=O)n(C)c1=O)OC2,"[-0.403776, 0.197859, -0.451018, 0.013501, 0.007592, -0.089539, 0.200143, -0.490438, 0.219293, -0.386495, 0.523263, -0.458244, -0.472685, 0.678695, -0.679358, -0.183624, -0.201753, 0.515995, -0.64052, -0.372254, 0.037716, 0.135597, 0.135597, 0.135597, 0.100041, 0.437804, 0.070127, 0.485622, 0.407616, 0.1236, 0.1236, 0.1236, 0.078423, 0.078423]"
CC(=O)Nc1c(Cl)sc(Cl)c1NC(C)=O,"[-0.499699, 0.674023, -0.710315, -0.403099, 0.089865, -0.042942, -0.016525, 0.097399, -0.042942, -0.016525, 0.089865, -0.403099, 0.674023, -0.499699, -0.710315, 0.161562, 0.161562, 0.161562, 0.375307, 0.375307, 0.161562, 0.161562, 0.161562]"
COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21,"[-0.129377, -0.232501, 0.554678, -0.584077, 0.172345, -0.599136, -0.029959, -0.117375, -0.097848, -0.091316, -0.127946, 0.028207, 0.019392, -0.103151, -0.157304, 0.158863, -0.146112, -0.186628, -0.014319, 0.117563, 0.117563, 0.117563, 0.448243, 0.120276, 0.113087, 0.112691, 0.11731, 0.125989, 0.136112, 0.157167]"
CC(=O)Oc1cc(S(=O)(=O)[O-])c2cc(N)ccc2c1N,"[-0.517107, 0.731097, -0.625249, -0.287935, 0.087006, -0.159268, -0.221147, 1.312974, -0.793968, -0.793968, -0.801682, 0.100391, -0.317805, 0.32038, -0.699501, -0.211386, -0.108177, -0.064185, 0.194405, -0.625315, 0.172559, 0.172559, 0.172559, 0.142423, 0.118614, 0.358221, 0.358221, 0.128091, 0.127226, 0.364984, 0.364984]"
Cc1cc(=O)[nH]c(C)c1C(=O)N1CCC2(CCCN(C(C)C)C2=O)C1,"[-0.384399, 0.238931, -0.36663, 0.585266, -0.753813, -0.364697, 0.321726, -0.42, -0.281573, 0.524226, -0.682145, -0.147325, -0.01537, -0.186601, 0.034087, -0.168337, -0.14441, -0.034542, -0.160517, 0.21044, -0.390099, -0.390099, 0.478385, -0.679431, -0.056177, 0.136512, 0.136512, 0.136512, 0.156121, 0.389524, 0.150136, 0.150136, 0.150136, 0.082622, 0.082622, 0.105099, 0.105099, 0.08935, 0.08935, 0.086861, 0.086861, 0.082363, 0.082363, 0.056145, 0.117584, 0.117584, 0.117584, 0.117584, 0.117584, 0.117584, 0.08664, 0.08664]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)C(=O)C1(C)C,"[1.075369, -0.626357, -0.623917, -0.111053, -0.04771, -0.120795, 0.168402, -0.382383, -0.057167, 0.596552, -0.643613, -0.761519, 0.721128, -0.699489, -0.687008, -0.088951, 0.423306, -0.466853, -0.007813, -0.373251, -0.373366, 0.141243, 0.13604, 0.134066, 0.132016, 0.401204, 0.384167, 0.366944, 0.399841, 0.156742, 0.142724, 0.13865, 0.133374, 0.132731, 0.146064, 0.140681]"
Cc1cc(C)c2c(C(=O)CNC(C)C)cn(C)c2c1,"[-0.370997, 0.171412, -0.261679, 0.140274, -0.365824, -0.070153, -0.193, 0.459015, -0.544503, -0.122085, -0.505965, 0.253923, -0.385658, -0.388094, -0.053862, 0.061398, -0.232835, 0.103836, -0.276329, 0.116322, 0.117678, 0.116937, 0.111302, 0.109486, 0.118554, 0.115435, 0.088013, 0.102273, 0.236478, 0.020784, 0.112426, 0.108061, 0.114282, 0.109266, 0.115447, 0.106757, 0.156692, 0.119548, 0.138498, 0.119815, 0.127071]"
O=C([O-])C(c1coc(Br)c1)C1CCCCC1,"[-0.783191, 0.703475, -0.8682, -0.164895, 0.051131, -0.030927, -0.167898, 0.193522, -0.085368, -0.300944, 0.033303, -0.161487, -0.120591, -0.123216, -0.120591, -0.161487, 0.08653, 0.138324, 0.177169, 0.053213, 0.068465, 0.068465, 0.06343, 0.06343, 0.062275, 0.062275, 0.06343, 0.06343, 0.068465, 0.068465]"
O=C(N/N=C(\c1ccccc1)[C@@H](O)c1ccccc1)C,"[-0.686688, 0.648776, -0.264959, -0.26062, 0.136256, 0.027329, -0.121854, -0.092614, -0.092222, -0.092614, -0.121854, 0.153226, -0.587073, 0.034855, -0.136434, -0.095732, -0.108813, -0.095732, -0.136434, -0.495334, 0.313438, 0.114533, 0.111989, 0.106539, 0.111989, 0.114533, 0.053068, 0.435999, 0.109415, 0.10608, 0.103054, 0.10608, 0.109415, 0.164133, 0.164133, 0.164133]"
O=C(N(C1CCCCC1)C)C(=O)c1c2c([nH]c1C)cccc2,"[-0.654793, 0.40344, -0.111037, 0.124042, -0.18398, -0.113978, -0.128461, -0.113978, -0.18398, -0.236374, 0.348867, -0.549458, -0.261607, 0.003933, 0.165305, -0.318013, 0.314899, -0.416233, -0.189708, -0.106105, -0.121275, -0.132414, 0.0628, 0.08241, 0.08241, 0.06974, 0.06974, 0.06899, 0.06899, 0.06974, 0.06974, 0.08241, 0.08241, 0.122109, 0.122109, 0.122109, 0.396062, 0.146029, 0.146029, 0.146029, 0.13054, 0.108128, 0.106648, 0.105736]"
O=C1C2=C(OC(C)(C)C1)[C@@]1([C@@H](O)[C@H](O)C2)[C@@H](C(O)(C)C)C1,"[-0.625121, 0.491169, -0.216126, 0.262933, -0.259344, 0.408196, -0.430816, -0.430816, -0.366055, -0.013545, 0.157636, -0.605025, 0.188698, -0.63241, -0.202169, -0.118538, 0.441814, -0.679925, -0.434463, -0.434463, -0.24438, 0.132241, 0.132241, 0.132241, 0.132241, 0.132241, 0.132241, 0.141787, 0.141787, 0.04723, 0.418714, 0.053297, 0.443907, 0.096419, 0.096419, 0.099236, 0.434329, 0.120044, 0.120044, 0.120044, 0.120044, 0.120044, 0.120044, 0.127955, 0.127955]"
CC(=O)OC(C#CC[NH+]1CCOCC1)(C(C)C)C(C)C,"[-0.512219, 0.712037, -0.610765, -0.327475, 0.280963, -0.130493, -0.103687, -0.017912, 0.004979, -0.095054, 0.031872, -0.335653, 0.031872, -0.095054, 0.049018, -0.357417, -0.357417, 0.049018, -0.357417, -0.357417, 0.164854, 0.164854, 0.164854, 0.159827, 0.159827, 0.328212, 0.133705, 0.133705, 0.093298, 0.093298, 0.093298, 0.093298, 0.133705, 0.133705, 0.069601, 0.109048, 0.109048, 0.109048, 0.109048, 0.109048, 0.109048, 0.069601, 0.109048, 0.109048, 0.109048, 0.109048, 0.109048, 0.109048]"
Clc1c(Cl)cc2n(COC(CO)CO)c(Cl)nc2c1,"[-0.114135, 0.082058, 0.094337, -0.108728, -0.224654, 0.111201, -0.108926, 0.146933, -0.355871, 0.129797, 0.06879, -0.611536, 0.070255, -0.630614, 0.352741, -0.0316, -0.549008, 0.18105, -0.203992, 0.171786, 0.106706, 0.086037, 0.064516, 0.06651, 0.053371, 0.437161, 0.049554, 0.059903, 0.442072, 0.164287]"
Cc1ccc(C)c(-n2cnc(=O)n2Cc2nnnn2C(C)C)c1,"[-0.376693, 0.176306, -0.150562, -0.129451, 0.083744, -0.380505, 0.067919, 0.019073, 0.225831, -0.598707, 0.621656, -0.645827, -0.112259, -0.127493, 0.240855, -0.338427, -0.129247, -0.144569, 0.061538, 0.198353, -0.395039, -0.395039, -0.23711, 0.124528, 0.124528, 0.124528, 0.122189, 0.124301, 0.12845, 0.12845, 0.12845, 0.182591, 0.153297, 0.153297, 0.038785, 0.130421, 0.130421, 0.130421, 0.130421, 0.130421, 0.130421, 0.149735]"
CC(C)C(C(C)S(=O)(=O)c1ccccc1)[NH+]1CCOCC1,"[-0.379015, 0.084488, -0.379015, 0.058292, -0.151159, -0.366225, 1.082486, -0.642676, -0.642676, -0.117749, -0.078454, -0.086259, -0.056582, -0.086259, -0.078454, -0.023148, -0.090698, 0.035888, -0.334551, 0.035888, -0.090698, 0.117092, 0.117092, 0.117092, 0.071767, 0.117092, 0.117092, 0.117092, 0.096823, 0.154546, 0.1331, 0.1331, 0.1331, 0.132642, 0.12747, 0.123567, 0.12747, 0.132642, 0.330715, 0.134716, 0.134716, 0.092054, 0.092054, 0.092054, 0.092054, 0.134716, 0.134716]"
COC(=O)C1(C(F)(F)F)CC[NH+](Cc2ccccc2)C1,"[-0.132823, -0.223827, 0.603939, -0.561138, -0.175106, 0.737321, -0.244152, -0.244152, -0.244152, -0.171833, -0.045211, 0.050137, -0.111703, 0.061372, -0.148889, -0.091361, -0.100733, -0.091361, -0.148889, -0.086843, 0.120864, 0.120864, 0.120864, 0.132961, 0.132961, 0.121952, 0.121952, 0.329212, 0.137159, 0.137159, 0.1261, 0.109877, 0.110377, 0.109877, 0.1261, 0.155563, 0.155563]"
BrC1C2(C[NH+](C)C)CC3CC1CC(C2)C3,"[-0.225113, 0.021814, 0.111993, -0.107122, 0.092656, -0.244618, -0.249911, -0.23188, 0.052535, -0.194375, 0.007358, -0.18928, 0.045094, -0.226813, -0.197242, 0.101917, 0.121628, 0.090255, 0.347053, 0.146463, 0.141546, 0.138011, 0.142527, 0.145755, 0.15029, 0.080323, 0.093428, 0.05645, 0.070882, 0.084929, 0.066793, 0.085645, 0.080936, 0.056467, 0.087104, 0.091014, 0.076614, 0.078873]"
O(c1c2c(c(OC)cc1)CCC1[NH2+]CCOC21)C,"[-0.221604, 0.200319, -0.115848, -0.019645, 0.177955, -0.235459, -0.131436, -0.211933, -0.225999, -0.143682, -0.180344, 0.090491, -0.222523, -0.04615, 0.030415, -0.350555, 0.131137, -0.135215, 0.111366, 0.100371, 0.100357, 0.129829, 0.13073, 0.089644, 0.091198, 0.103504, 0.104798, 0.108354, 0.390655, 0.362848, 0.121106, 0.127441, 0.09541, 0.069811, 0.059479, 0.099356, 0.111703, 0.102117]"
O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F,"[-0.565732, 0.629894, -0.399338, 0.334212, -0.288496, -0.167685, -0.083152, 0.768299, -0.239342, -0.239342, -0.239342, 0.119789, -0.315475, 0.319738, -0.143399, -0.254841, -0.002595, -0.254841, 0.319738, -0.143399, 0.385352, 0.163431, 0.133096, 0.163431]"
COC(CNC(=O)N1CC[NH+](C(C)C(F)(F)F)CC1)C(C)C,"[-0.136718, -0.280776, 0.125493, -0.03967, -0.440148, 0.641288, -0.713503, -0.25542, -0.037018, -0.065954, -0.016419, -0.040366, -0.386337, 0.727748, -0.240584, -0.240584, -0.240584, -0.065954, -0.037018, 0.067026, -0.363066, -0.363066, 0.090698, 0.090698, 0.090698, 0.051933, 0.087131, 0.087131, 0.320993, 0.097027, 0.097027, 0.142718, 0.142718, 0.333203, 0.1767, 0.145692, 0.145692, 0.145692, 0.142718, 0.142718, 0.097027, 0.097027, 0.053158, 0.103873, 0.103873, 0.103873, 0.103873, 0.103873, 0.103873]"
CC1CCN(c2ccc(=O)n(C(C)C(=O)N3CC[NH2+]CC3)c2)CC1,"[-0.369617, 0.087205, -0.182371, -0.024292, -0.24504, 0.094485, -0.080992, -0.263953, 0.501954, -0.693753, -0.083705, 0.049236, -0.371141, 0.476256, -0.647022, -0.146687, -0.061831, -0.027896, -0.196042, -0.027896, -0.061831, -0.08522, -0.024292, -0.182371, 0.103344, 0.103344, 0.103344, 0.043835, 0.082463, 0.082463, 0.066602, 0.066602, 0.133895, 0.147378, 0.136036, 0.125125, 0.125125, 0.125125, 0.108301, 0.108301, 0.123264, 0.123264, 0.376917, 0.376917, 0.123264, 0.123264, 0.108301, 0.108301, 0.143905, 0.066602, 0.066602, 0.082463, 0.082463]"
O=C(CCN1C(=O)CC1c1ccco1)N1CCOCC1,"[-0.679444, 0.543933, -0.300058, 0.006778, -0.210441, 0.562517, -0.631938, -0.341816, 0.066539, 0.149572, -0.225708, -0.191364, 0.027001, -0.163871, -0.150821, -0.064716, 0.047435, -0.355279, 0.047435, -0.064716, 0.124546, 0.124546, 0.087949, 0.087949, 0.152298, 0.152298, 0.0924, 0.159312, 0.150362, 0.134167, 0.090764, 0.090764, 0.07502, 0.07502, 0.07502, 0.07502, 0.090764, 0.090764]"
O=C([O-])c1cnc(-n2ccnc2)c(Br)c1,"[-0.802877, 0.697896, -0.809689, -0.081931, 0.120271, -0.400554, 0.288936, -0.050988, -0.104819, -0.026603, -0.510484, 0.125725, -0.000774, -0.064142, -0.066446, 0.105024, 0.158091, 0.132714, 0.147095, 0.143554]"
CCCCN(C)C(=O)CSc1cc(C)nc(C)c1C#N,"[-0.325703, -0.069576, -0.152035, -0.033539, -0.09886, -0.23182, 0.541597, -0.672616, -0.295881, -0.026404, 0.097335, -0.262774, 0.375703, -0.414129, -0.504561, 0.343433, -0.421714, -0.132508, 0.332866, -0.506982, 0.097782, 0.097782, 0.097782, 0.066154, 0.066154, 0.078522, 0.078522, 0.079842, 0.079842, 0.120715, 0.120715, 0.120715, 0.167402, 0.167402, 0.169039, 0.138987, 0.138987, 0.138987, 0.144279, 0.144279, 0.144279]"
CCc1ccc(C(=O)Nc2nc(C3=CC(C(N)=O)=NC3)cs2)cc1,"[-0.317976, -0.122306, 0.123728, -0.151451, -0.098244, -0.074015, 0.565397, -0.596085, -0.406422, 0.344122, -0.482203, 0.178255, 0.075881, -0.229866, 0.150971, 0.595798, -0.661344, -0.698183, -0.424614, -0.061809, -0.256908, 0.075292, -0.098244, -0.151451, 0.10258, 0.10258, 0.10258, 0.082401, 0.082401, 0.120121, 0.120571, 0.380621, 0.149112, 0.386986, 0.386986, 0.136412, 0.136412, 0.191224, 0.120571, 0.120121]"
Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,"[-0.377363, 0.225699, -0.268322, 0.107114, -0.421009, 0.391773, -0.442957, 0.090891, -0.470906, 0.56713, -0.605434, -0.004918, -0.35038, -0.35038, 0.69658, -0.233651, -0.233651, -0.233651, 0.69658, -0.233651, -0.233651, -0.233651, -0.321134, 0.124279, 0.124279, 0.124279, 0.122425, 0.087856, 0.364592, 0.366988, 0.095079, 0.112962, 0.112962, 0.112962, 0.112962, 0.112962, 0.112962, 0.151401]"
O=S(=O)([O-])Nc1ccc(OCc2ccccc2)nc1,"[-0.764549, 1.432274, -0.774271, -0.754651, -0.603474, 0.194149, -0.120452, -0.228104, 0.402686, -0.29075, 0.034251, 0.062498, -0.146562, -0.094529, -0.108978, -0.093979, -0.151511, -0.462763, 0.003957, 0.378953, 0.125407, 0.149509, 0.074369, 0.074369, 0.113393, 0.107155, 0.107659, 0.107155, 0.113393, 0.1134]"
Cc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1,"[-0.403744, 0.262418, -0.294014, 0.139727, -0.223217, 1.159181, -0.639551, -0.639551, -0.296422, -0.008934, -0.13904, -0.124295, -0.124295, -0.13904, -0.008934, 0.293438, -0.399089, -0.516678, 0.219277, 0.057216, 0.163782, 0.163782, 0.163782, 0.079917, 0.079917, 0.08182, 0.08182, 0.066816, 0.066816, 0.066816, 0.066816, 0.08182, 0.08182, 0.079917, 0.079917, 0.139997, 0.139997, 0.139997]"
Cc1c(C(CC(=O)[O-])C(C)(C)C)c2ccccc2n1C,"[-0.383448, 0.146334, -0.142122, -0.00404, -0.306762, 0.748403, -0.863717, -0.832566, 0.240673, -0.384255, -0.384255, -0.384255, -0.035519, -0.132683, -0.155668, -0.127113, -0.203296, 0.099655, -0.049126, -0.209519, 0.128982, 0.128982, 0.128982, 0.046878, 0.106362, 0.106362, 0.105532, 0.105532, 0.105532, 0.105532, 0.105532, 0.105532, 0.105532, 0.105532, 0.105532, 0.100903, 0.102889, 0.10173, 0.116795, 0.114875, 0.114875, 0.114875]"
Cc1cnoc1C(=O)OCC(=O)N(C)C1CCCc2ccccc21,"[-0.359828, 0.106017, -0.021457, -0.233362, -0.048558, -0.015816, 0.585194, -0.556382, -0.258261, -0.072192, 0.512249, -0.662035, -0.146754, -0.235567, 0.090736, -0.179454, -0.114395, -0.166221, 0.073935, -0.161366, -0.101779, -0.110283, -0.135057, -0.014326, 0.137051, 0.137051, 0.137051, 0.183315, 0.132394, 0.132394, 0.121896, 0.121896, 0.121896, 0.071035, 0.087988, 0.087988, 0.076971, 0.076971, 0.085649, 0.085649, 0.110726, 0.103052, 0.106796, 0.107192]"
Cc1cc(N2CCCC2CO)n2c(nc3ccccc23)c1C#N,"[-0.384488, 0.234966, -0.336772, 0.318819, -0.234342, -0.0198, -0.136828, -0.17833, 0.07342, 0.081809, -0.629973, -0.090624, 0.322578, -0.599827, 0.179189, -0.174329, -0.091672, -0.106532, -0.162654, 0.086624, -0.169517, 0.349419, -0.535322, 0.141112, 0.141112, 0.141112, 0.169756, 0.080903, 0.080903, 0.084757, 0.084757, 0.084087, 0.084087, 0.080118, 0.064025, 0.064025, 0.437166, 0.129439, 0.109307, 0.113316, 0.114202]"
Cn1cc(Br)c(-c2nc3ccccc3o2)n1,"[-0.266581, 0.269663, -0.12626, -0.020635, -0.059939, 0.028787, 0.388839, -0.526174, 0.146861, -0.155947, -0.110517, -0.086839, -0.190936, 0.183878, -0.213214, -0.384574, 0.136519, 0.137079, 0.152747, 0.187009, 0.134281, 0.114727, 0.115592, 0.145633]"
COC(=O)c1sc(OC)cc1OC(=O)c1ccco1,"[-0.119582, -0.264607, 0.615779, -0.62037, -0.302005, 0.033376, 0.232698, -0.143076, -0.14033, -0.374652, 0.315239, -0.249251, 0.564551, -0.54183, 0.015177, -0.128922, -0.197647, 0.087216, -0.136508, 0.108883, 0.108883, 0.108883, 0.120795, 0.120795, 0.120795, 0.183615, 0.170889, 0.163376, 0.14783]"
Cc1ccc(CN2CC3CC(c4cccs4)[NH+]4CCCC34C2=O)o1,"[-0.409647, 0.284575, -0.276505, -0.239895, 0.157637, -0.092198, -0.185064, -0.064497, -0.043972, -0.215519, 0.102336, -0.052978, -0.152157, -0.113898, -0.18369, 0.082894, -0.065174, -0.027057, -0.128687, -0.188301, 0.073704, 0.468061, -0.570239, -0.216227, 0.1377, 0.1377, 0.1377, 0.157085, 0.159054, 0.119642, 0.119642, 0.099421, 0.099421, 0.107818, 0.119599, 0.119599, 0.138277, 0.148752, 0.135061, 0.169708, 0.354251, 0.104233, 0.104233, 0.09383, 0.09383, 0.099971, 0.099971]"
CC(C)c1cc(C(=O)N2CCCS2(=O)=O)n(C)n1,"[-0.354645, 0.081153, -0.355447, 0.177051, -0.293369, -0.02875, 0.543703, -0.619912, -0.321458, -0.018946, -0.115623, -0.329198, 1.252486, -0.630976, -0.630488, 0.221339, -0.260968, -0.414783, 0.105599, 0.105599, 0.105599, 0.068196, 0.105599, 0.105599, 0.105599, 0.166643, 0.101133, 0.101133, 0.113379, 0.113379, 0.200512, 0.200512, 0.13345, 0.13345, 0.13345]"
Nc1nnn(Cc2ccccc2Br)n1,"[-0.714119, 0.522315, -0.436707, -0.16651, 0.287241, -0.10493, 0.033905, -0.130022, -0.092552, -0.075461, -0.1407, 0.069454, -0.127502, -0.468058, 0.393921, 0.393921, 0.133948, 0.133948, 0.121085, 0.116553, 0.1198, 0.130471]"
O=C(c1c2c(c(O)cc1)OC[C@H](CO)N2)c1ccccc1,"[-0.577014, 0.425449, -0.186601, 0.174404, 0.005447, 0.271833, -0.540335, -0.283288, -0.072488, -0.263722, 0.002877, 0.100595, 0.075813, -0.628036, -0.36106, -0.023062, -0.125764, -0.092803, -0.096947, -0.092803, -0.125764, 0.485005, 0.146741, 0.105281, 0.087323, 0.087323, 0.059167, 0.066709, 0.066709, 0.445989, 0.299921, 0.116958, 0.111232, 0.106719, 0.111232, 0.116958]"
C[NH+]1CC(C(=O)NC2CCCC2)C2(COc3ccc(F)cc3C2=O)C1,"[-0.252822, 0.097119, -0.054462, -0.163055, 0.559603, -0.659476, -0.441929, 0.192102, -0.184545, -0.112023, -0.112023, -0.184545, -0.017293, -0.002688, -0.242436, 0.251646, -0.180507, -0.160183, 0.273346, -0.16542, -0.20354, -0.146361, 0.430943, -0.49521, -0.092247, 0.144139, 0.144139, 0.144139, 0.342177, 0.123143, 0.123143, 0.120585, 0.351377, 0.050868, 0.081339, 0.081339, 0.065318, 0.065318, 0.065318, 0.065318, 0.081339, 0.081339, 0.101545, 0.101545, 0.154531, 0.156443, 0.152858, 0.134371, 0.134371]"
Cc1nsc(NC(=O)CC2C=CCC2)c1Cl,"[-0.398973, 0.30949, -0.522107, 0.13912, 0.130992, -0.381301, 0.617681, -0.552937, -0.315516, 0.068168, -0.180982, -0.119556, -0.111996, -0.150137, -0.096112, -0.064205, 0.141609, 0.141609, 0.141609, 0.358152, 0.140231, 0.140231, 0.051946, 0.107481, 0.105446, 0.074642, 0.074642, 0.075385, 0.075385]"
[NH3+]CCC(O)CNc1cc(Cl)ccc1Cl,"[-0.447847, 0.0671, -0.237096, 0.234054, -0.621161, -0.0635, -0.412099, 0.192004, -0.261245, 0.16653, -0.148269, -0.187636, -0.124641, 0.03841, -0.116237, 0.397952, 0.397952, 0.397952, 0.086105, 0.086105, 0.103528, 0.103528, 0.036368, 0.426846, 0.085074, 0.085074, 0.282166, 0.155453, 0.140898, 0.136631]"
CCCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,"[-0.321049, -0.101182, -0.024376, 0.043132, -0.119641, 0.026187, -0.118495, -0.25606, -0.041728, 0.525937, -0.594969, -0.459533, 0.26743, 0.297297, -0.490658, -0.207997, -0.123139, -0.207997, 0.104052, 0.104052, 0.104052, 0.080008, 0.080008, 0.083392, 0.083392, 0.15289, 0.170752, 0.343513, 0.10881, 0.10881, 0.082743, 0.082743, 0.10881, 0.10881]"
[NH+](=C(NC(C)C)Cc1cc2c(cc1)cccc2)C(C)C,"[-0.384225, 0.459746, -0.384691, 0.255526, -0.397348, -0.395627, -0.305885, 0.117771, -0.200303, 0.075003, 0.056162, -0.124808, -0.152432, -0.145383, -0.101606, -0.097681, -0.149357, 0.257447, -0.394433, -0.398671, 0.376343, 0.37164, 0.062271, 0.121612, 0.110783, 0.123524, 0.126013, 0.123527, 0.117634, 0.156581, 0.160923, 0.126088, 0.116498, 0.107073, 0.111702, 0.110859, 0.109898, 0.111759, 0.057613, 0.123635, 0.115358, 0.122401, 0.121215, 0.121019, 0.104823]"
O=C(N1[C@H](C(=O)NCCc2ccccc2)CCC1)C1=CCCC1,"[-0.67235, 0.514222, -0.173127, 0.00721, 0.534276, -0.683421, -0.416346, 0.02473, -0.205805, 0.107616, -0.160529, -0.095531, -0.115885, -0.095531, -0.160529, -0.157535, -0.127442, -0.015564, -0.065554, -0.121656, -0.114099, -0.110264, -0.141165, 0.086035, 0.36738, 0.080625, 0.080625, 0.091414, 0.091414, 0.110202, 0.103465, 0.10577, 0.103465, 0.110202, 0.099415, 0.099415, 0.088911, 0.088911, 0.072764, 0.072764, 0.121463, 0.078117, 0.078117, 0.073297, 0.073297, 0.083604, 0.083604]"
Fc1c([NH+]=CN(C)C)nc(=O)n([C@@H]2O[C@@H](CO)CC2)c1,"[-0.116584, 0.084099, 0.354533, -0.299007, 0.210311, 0.105398, -0.26461, -0.26038, -0.559404, 0.654761, -0.692518, -0.135406, 0.301666, -0.367288, 0.171764, 0.061313, -0.641818, -0.192808, -0.215609, 0.006797, 0.374251, 0.181852, 0.147881, 0.156866, 0.158837, 0.156191, 0.139697, 0.142043, 0.074014, 0.060957, 0.07555, 0.056977, 0.450756, 0.104772, 0.097481, 0.113752, 0.120544, 0.182369]"
O=c1cc(O)[nH]c2c1SC(Nc1ccccc1)N2,"[-0.746408, 0.458448, -0.51126, 0.498601, -0.544522, -0.391335, 0.379777, -0.288331, -0.185626, 0.298536, -0.450338, 0.241921, -0.2248, -0.08189, -0.157983, -0.08189, -0.2248, -0.421165, 0.175966, 0.481885, 0.410827, 0.085497, 0.331571, 0.125764, 0.107128, 0.104343, 0.107128, 0.125764, 0.377195]"
CCC(C)(O)c1nnn(-c2nonc2N)c1C(C)(O)CC,"[-0.310773, -0.183068, 0.368719, -0.421344, -0.634514, 0.012669, -0.27907, -0.175329, 0.093164, 0.140173, -0.250541, 0.078441, -0.395255, 0.33658, -0.622601, 0.006755, 0.360389, -0.420653, -0.575936, -0.185993, -0.314135, 0.09944, 0.105767, 0.103387, 0.09434, 0.083423, 0.129669, 0.131652, 0.130851, 0.422027, 0.373902, 0.398798, 0.13443, 0.13233, 0.129172, 0.388892, 0.095495, 0.094882, 0.106828, 0.111849, 0.105188]"
CC(Cn1c(=O)oc2ccccc12)NC(=O)C1CCCO1,"[-0.394772, 0.203319, -0.07486, -0.165067, 0.669657, -0.637872, -0.27674, 0.173486, -0.183108, -0.102092, -0.103426, -0.167125, 0.071814, -0.435741, 0.525113, -0.653902, 0.082662, -0.175481, -0.148734, 0.075324, -0.367693, 0.120583, 0.120583, 0.120583, 0.059939, 0.114063, 0.114063, 0.148317, 0.113154, 0.116029, 0.140913, 0.34715, 0.089905, 0.095279, 0.095279, 0.086749, 0.086749, 0.057947, 0.057947]"
N#Cc1cn(CC2(c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,"[-0.510609, 0.348758, -0.209518, 0.112657, -0.109588, -0.073363, 0.086932, 0.028655, -0.111359, -0.233744, 0.293315, -0.17324, -0.23293, -0.107409, -0.254844, -0.256204, 0.66642, -0.611359, -0.475236, 0.59141, -0.62334, 0.183188, 0.1153, 0.1153, 0.122291, 0.14568, 0.14568, 0.122291, 0.119654, 0.119654, 0.119654, 0.119654, 0.426249]"
COCc1c(N)c(=O)n(C2CCCCCC2)n1C,"[-0.137045, -0.288339, 0.028437, -0.012786, 0.038898, -0.671291, 0.412052, -0.663826, -0.125131, 0.127237, -0.185204, -0.114865, -0.124557, -0.124557, -0.114865, -0.185204, -0.030127, -0.250804, 0.094611, 0.094611, 0.094611, 0.082829, 0.082829, 0.350687, 0.350687, 0.053176, 0.080095, 0.080095, 0.069126, 0.069126, 0.066939, 0.066939, 0.066939, 0.066939, 0.069126, 0.069126, 0.080095, 0.080095, 0.117765, 0.117765, 0.117765]"
Clc1sn(CCC(=O)OC)c(=O)c1Cl,"[0.023144, 0.011961, 0.172261, -0.165029, 0.009305, -0.328377, 0.672261, -0.604217, -0.26936, -0.129872, 0.482998, -0.626152, -0.082626, -0.030179, 0.109477, 0.111717, 0.149522, 0.153135, 0.108328, 0.121828, 0.109874]"
Cc1cnc(N2CCC3(CC2)CC3CNC(=O)N(C)C)nc1,"[-0.364674, 0.03125, 0.098955, -0.514358, 0.478639, -0.160573, -0.014067, -0.191292, 0.132372, -0.196631, -0.0107, -0.307736, -0.090353, 0.03706, -0.444419, 0.631696, -0.737606, -0.182882, -0.213532, -0.22227, -0.509964, 0.100795, 0.120827, 0.12101, 0.117895, 0.102655, 0.0713, 0.072213, 0.096087, 0.089072, 0.08542, 0.102762, 0.062916, 0.066599, 0.122365, 0.115873, 0.093013, 0.067714, 0.061799, 0.326788, 0.10991, 0.097404, 0.107347, 0.099659, 0.121104, 0.117472, 0.101086]"
CNC(=O)c1c(C)n[nH]c1S(=O)(=O)Nc1ccc(F)cc1,"[-0.158135, -0.344196, 0.566822, -0.669128, -0.216249, 0.264553, -0.385843, -0.351132, -0.070108, -0.050972, 1.165843, -0.582415, -0.582415, -0.524517, 0.221308, -0.160841, -0.217489, 0.280597, -0.173015, -0.217489, -0.160841, 0.10676, 0.10676, 0.10676, 0.309166, 0.136141, 0.136141, 0.136141, 0.359882, 0.394432, 0.137307, 0.149431, 0.149431, 0.137307]"
O[C@H](c1nc(-c2ccccc2)n[nH]1)[C@@H]1C[C@H](O)[C@@H](O)CC1,"[-0.599235, 0.1474, 0.291044, -0.563466, 0.298457, 0.015242, -0.119214, -0.094847, -0.093823, -0.094847, -0.119214, -0.390148, -0.133802, -0.019621, -0.232822, 0.191561, -0.643933, 0.195672, -0.652338, -0.186124, -0.156131, 0.445056, 0.076084, 0.10379, 0.112174, 0.106233, 0.112174, 0.10379, 0.367795, 0.073566, 0.089602, 0.089602, 0.0441, 0.438619, 0.04187, 0.415784, 0.088538, 0.088538, 0.081437, 0.081437]"
[P@]([O-])(=O)([C@@H](C(F)(F)F)CC([O-])=O)CC[C@H]([NH3+])C([O-])=O,"[1.093786, -0.794594, -0.822096, -0.399382, 0.802529, -0.276114, -0.28608, -0.25971, -0.229399, 0.678446, -0.768827, -0.723319, -0.390433, -0.126195, 0.05791, -0.416735, 0.592047, -0.719858, -0.665145, 0.119297, 0.09042, 0.077916, 0.106293, 0.068646, 0.103416, 0.055438, 0.084523, 0.326135, 0.31075, 0.310335]"
C[NH+](C)Cc1nc(CC#N)sc1C(F)(F)F,"[-0.236283, 0.096885, -0.236283, -0.12046, 0.248883, -0.376186, 0.236739, -0.268504, 0.41266, -0.541331, 0.1356, -0.327854, 0.803827, -0.249526, -0.249526, -0.249526, 0.136557, 0.136557, 0.136557, 0.351107, 0.136557, 0.136557, 0.136557, 0.15694, 0.15694, 0.218277, 0.218277]"
[NH3+]CC(CCC(=O)[O-])c1ccc(Br)o1,"[-0.435512, 0.023376, -0.079389, -0.129078, -0.295145, 0.755127, -0.871264, -0.821111, 0.191865, -0.236873, -0.236623, 0.187982, -0.081653, -0.201669, 0.389528, 0.389528, 0.389528, 0.106455, 0.106455, 0.112364, 0.080281, 0.080281, 0.119476, 0.119476, 0.165386, 0.17121]"
CC(C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,"[-0.37507, 0.035184, 0.571755, -0.580198, -0.457246, 0.533819, -0.641311, 0.147589, -0.175701, -0.118096, -0.1155, -0.196851, 0.153252, -0.380266, -0.176954, -0.083288, 0.084747, -0.145286, -0.070032, -0.106087, -0.084753, -0.109525, 0.501194, -0.653734, 0.129749, 0.129749, 0.129749, 0.107403, 0.395246, 0.122948, 0.10359, 0.107505, 0.133059, 0.389773, 0.109366, 0.109366, 0.128532, 0.114212, 0.115367, 0.116745]"
P([O-])([O-])(=O)Oc1c([N+]([O-])=O)cc(-c2ccccc2)cc1,"[1.55741, -1.026946, -1.026946, -1.015281, -0.444083, 0.295796, -0.081114, 0.628046, -0.397824, -0.403034, -0.172419, 0.033263, 0.061674, -0.1491, -0.097645, -0.118397, -0.097645, -0.1491, -0.108574, -0.217688, 0.132597, 0.110657, 0.108375, 0.108315, 0.108375, 0.110657, 0.117492, 0.13314]"
Cn1c(=O)n(C)c2cc(-c3nc4c([nH]3)CCCNC4=O)ccc12,"[-0.1994, -0.112414, 0.559214, -0.69298, -0.114634, -0.200196, 0.09151, -0.214236, -0.00365, 0.317478, -0.542696, -0.054152, 0.190003, -0.318978, -0.191578, -0.14593, 0.028823, -0.413517, 0.545889, -0.747628, -0.11798, -0.17348, 0.091054, 0.122408, 0.122408, 0.122408, 0.122408, 0.122408, 0.122408, 0.154566, 0.372105, 0.109227, 0.109227, 0.087403, 0.087403, 0.078743, 0.078743, 0.362749, 0.105911, 0.138953]"
O=C(c1c(O)cc(O)cc1O)/C=C/c1ccccc1,"[-0.58493, 0.477132, -0.340692, 0.387475, -0.514881, -0.444296, 0.420371, -0.532599, -0.444296, 0.387475, -0.514881, -0.247146, -0.049719, 0.085382, -0.134177, -0.097436, -0.095875, -0.097436, -0.134177, 0.436536, 0.168349, 0.469299, 0.168349, 0.436536, 0.129401, 0.107192, 0.113968, 0.110922, 0.109266, 0.110922, 0.113968]"
O=c1cc(CO)oc(C(Nc2ccccc2F)c2ccccn2)c1O,"[-0.618875, 0.411218, -0.365607, 0.284537, 0.036154, -0.592184, -0.154168, 0.112776, 0.030735, -0.427572, 0.11627, -0.179493, -0.103332, -0.108137, -0.222507, 0.190356, -0.149057, 0.206828, -0.17419, -0.018956, -0.149013, 0.105801, -0.430244, 0.083015, -0.47179, 0.16805, 0.103865, 0.103865, 0.442489, 0.097001, 0.276222, 0.118648, 0.111005, 0.111003, 0.142488, 0.128993, 0.119798, 0.129068, 0.093077, 0.441864]"
CN(C)C(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12,"[-0.23274, -0.048486, -0.223154, 0.543062, -0.670417, -0.290473, 0.014596, 0.213682, -0.322024, -0.368949, 0.274629, -0.059516, -0.098682, -0.085658, -0.076223, -0.161152, 0.205298, -0.40483, 0.328974, 0.202504, -0.387774, -0.377942, -0.389409, -0.120982, 0.1183, 0.113216, 0.131973, 0.116444, 0.115901, 0.11141, 0.155052, 0.152988, 0.116647, 0.11762, 0.11956, 0.133261, 0.127248, 0.106572, 0.119333, 0.122008, 0.106482, 0.104874, 0.094301, 0.128112, 0.124364]"
OCc1c(-c2ccncc2)nc2sc(Cc3cccs3)nn12,"[-0.585431, 0.094777, 0.007577, 0.087303, 0.106115, -0.171223, 0.109046, -0.446713, 0.110348, -0.176721, -0.518573, 0.20437, 0.039507, 0.198961, -0.218205, 0.031147, -0.180144, -0.112417, -0.193897, 0.038979, -0.282117, 0.098605, 0.428294, 0.087716, 0.069754, 0.128526, 0.093097, 0.091889, 0.128224, 0.146482, 0.157573, 0.136957, 0.12647, 0.16372]"
Cc1ccc(-c2nnc(S(=O)C(C)C(=O)NC(C)(C)C)n2C)cc1,"[-0.382157, 0.176846, -0.160411, -0.105908, -0.013612, 0.256241, -0.371201, -0.288366, 0.104183, 0.579189, -0.620751, -0.170305, -0.332314, 0.580106, -0.694472, -0.444177, 0.400642, -0.421608, -0.410327, -0.422742, 0.009482, -0.220493, -0.114299, -0.154087, 0.121619, 0.123738, 0.125542, 0.120945, 0.118833, 0.108995, 0.125019, 0.144296, 0.134144, 0.346972, 0.12148, 0.130143, 0.122958, 0.127664, 0.123182, 0.12547, 0.125293, 0.096995, 0.132102, 0.135518, 0.134205, 0.133287, 0.120692, 0.121448]"
COc1cc(OC)c2c(c1)C([NH+](C)C)CC(C)N2,"[-0.13025, -0.248338, 0.281116, -0.368212, 0.204804, -0.226748, -0.127119, 0.062582, -0.021574, -0.308632, 0.091248, 0.051433, -0.243488, -0.243488, -0.257033, 0.225415, -0.390404, -0.485551, 0.107319, 0.107319, 0.107319, 0.142631, 0.109144, 0.109144, 0.109144, 0.133049, 0.100937, 0.335563, 0.142663, 0.142663, 0.142663, 0.142663, 0.142663, 0.142663, 0.107518, 0.107518, 0.057974, 0.114714, 0.114714, 0.114714, 0.299534]"
Cc1ccc(Nc2nc(NCC(C)O)nc3[nH]nnc23)cc1,"[-0.373808, 0.154931, -0.158777, -0.17503, 0.208585, -0.362966, 0.412336, -0.611319, 0.57331, -0.386043, -0.053679, 0.284586, -0.413547, -0.641194, -0.666894, 0.352566, -0.193302, -0.168934, -0.258821, -0.097771, -0.17503, -0.158777, 0.118418, 0.118418, 0.118418, 0.115767, 0.125355, 0.357698, 0.322172, 0.079127, 0.079127, 0.048777, 0.120467, 0.120467, 0.120467, 0.435539, 0.388239, 0.125355, 0.115767]"
Cn1cc(C[NH+]2CCCC3(CCN3S(C)(=O)=O)C2)cn1,"[-0.264187, 0.243132, -0.133932, -0.053637, -0.068125, -0.002344, -0.040806, -0.138464, -0.234587, 0.257189, -0.234587, 0.017148, -0.395806, 1.285106, -0.565045, -0.673829, -0.673829, -0.138542, -0.039838, -0.436445, 0.133551, 0.133551, 0.133551, 0.175902, 0.137927, 0.137927, 0.317035, 0.109813, 0.109813, 0.102065, 0.102065, 0.112775, 0.112775, 0.112775, 0.112775, 0.083562, 0.083562, 0.218085, 0.218085, 0.218085, 0.138066, 0.138066, 0.149618]"
NC(=[NH2+])C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,"[-0.622302, 0.544331, -0.620515, -0.02515, 0.079411, -0.115332, -0.110806, 0.763477, -0.252654, -0.252654, -0.252654, -0.085851, -0.110806, 0.763477, -0.252654, -0.252654, -0.252654, -0.115332, -0.229131, -0.229131, 0.410353, 0.410353, 0.409658, 0.409658, 0.150504, 0.148031, 0.150504, 0.135131, 0.135131, 0.135131, 0.135131]"
O=S(=O)(c1cc(F)ccc1F)n1cc(Br)cn1,"[-0.523667, 1.148839, -0.536313, -0.21466, -0.186796, 0.292823, -0.156916, -0.155149, -0.177769, 0.293425, -0.138681, -0.052015, -0.077702, 0.00514, -0.073684, -0.010801, -0.322945, 0.185395, 0.175316, 0.17688, 0.182888, 0.166391]"
Cc1c(Cn2ncc(N(C)CCc3ccccc3)cc2=O)cnn1C,"[-0.378607, 0.14254, -0.105983, -0.053785, 0.045588, -0.220092, -0.062941, 0.207457, -0.039653, -0.239893, -0.039637, -0.202192, 0.107649, -0.162053, -0.094673, -0.114519, -0.098401, -0.159993, -0.399086, 0.480755, -0.698778, -0.042239, -0.468469, 0.183721, -0.25009, 0.123923, 0.135223, 0.134072, 0.107167, 0.1077, 0.122148, 0.116564, 0.133038, 0.108437, 0.085486, 0.089672, 0.093656, 0.097347, 0.112325, 0.103348, 0.10407, 0.106328, 0.113, 0.153785, 0.129803, 0.126023, 0.137441, 0.122821]"
ClC1=NN(Cc2nc3c([nH]2)N(C)C(=O)C(C)C3=O)C(=O)CC1,"[-0.126411, 0.294968, -0.317134, -0.009214, -0.14245, 0.35757, -0.494059, -0.09006, 0.280016, -0.334705, -0.109654, -0.225498, 0.543037, -0.595182, -0.179344, -0.322694, 0.441981, -0.598655, 0.539437, -0.615095, -0.246221, -0.195523, 0.145937, 0.134671, 0.349805, 0.131232, 0.147287, 0.132025, 0.148685, 0.123037, 0.126185, 0.129527, 0.152071, 0.147914, 0.13703, 0.139484]"
COCC(C)([NH3+])c1cc(OC)c(OC)c(OC)c1,"[-0.127562, -0.268496, -0.037123, 0.272191, -0.425512, -0.506508, 0.042275, -0.289646, 0.190614, -0.219531, -0.128663, 0.012464, -0.229037, -0.147774, 0.190614, -0.219531, -0.128663, -0.289646, 0.091408, 0.091408, 0.091408, 0.091964, 0.091964, 0.137653, 0.137653, 0.137653, 0.405453, 0.405453, 0.405453, 0.140206, 0.102648, 0.102648, 0.102648, 0.108587, 0.108587, 0.108587, 0.102648, 0.102648, 0.102648, 0.140206]"
Cc1ccccc1C(=O)N1CC[NH+](C(C)(C)C#N)CC1,"[-0.380146, 0.140951, -0.15852, -0.088238, -0.102698, -0.116773, -0.111758, 0.51275, -0.676707, -0.15721, -0.047191, -0.068058, -0.070235, 0.294379, -0.443786, -0.443786, 0.268423, -0.429679, -0.068058, -0.047191, 0.125037, 0.125037, 0.125037, 0.116403, 0.110108, 0.112254, 0.123402, 0.111772, 0.111772, 0.145542, 0.145542, 0.346312, 0.163448, 0.163448, 0.163448, 0.163448, 0.163448, 0.163448, 0.145542, 0.145542, 0.111772, 0.111772]"
COCc1noc(C[NH2+]C2c3ccccc3C3(CC[NH2+]CC3)C2O)n1,"[-0.132955, -0.27836, -0.014032, 0.325337, -0.290969, -0.074496, 0.414963, -0.128092, -0.182268, 0.020842, -0.004433, -0.138545, -0.099073, -0.091703, -0.141657, 0.010439, 0.04357, -0.206865, -0.004392, -0.199767, 0.003162, -0.216476, 0.157601, -0.598741, -0.500817, 0.096653, 0.096653, 0.096653, 0.110714, 0.110714, 0.181134, 0.181134, 0.358495, 0.358495, 0.140868, 0.125078, 0.111262, 0.11123, 0.120294, 0.107647, 0.107647, 0.106301, 0.106301, 0.375439, 0.375439, 0.106301, 0.106301, 0.107647, 0.107647, 0.092251, 0.429425]"
Cc1nc2cc(C(=O)[O-])ccn2c1C(=O)OC(C)(C)C,"[-0.395017, 0.305636, -0.596709, 0.310775, -0.191881, -0.019318, 0.69468, -0.814902, -0.807267, -0.159512, 0.012563, 0.05888, -0.182582, 0.59435, -0.599317, -0.318653, 0.450563, -0.431566, -0.431566, -0.431566, 0.137594, 0.137594, 0.137594, 0.149809, 0.131833, 0.12727, 0.125635, 0.125635, 0.125635, 0.125635, 0.125635, 0.125635, 0.125635, 0.125635, 0.125635]"
COc1ccc(C23OC4C(O)C5CC4C2C5C(=O)N3C(C)(C)C)cc1,"[-0.131856, -0.251737, 0.264404, -0.227292, -0.091136, -0.033798, 0.331913, -0.356358, 0.108677, 0.162546, -0.596909, -0.063806, -0.19207, -0.045954, -0.124497, -0.152238, 0.527895, -0.633623, -0.312458, 0.383613, -0.416901, -0.416901, -0.416901, -0.091136, -0.227292, 0.106615, 0.106615, 0.106615, 0.131181, 0.113473, 0.074639, 0.06741, 0.336704, 0.088168, 0.100679, 0.100679, 0.08907, 0.113637, 0.120237, 0.122604, 0.122604, 0.122604, 0.122604, 0.122604, 0.122604, 0.122604, 0.122604, 0.122604, 0.113473, 0.131181]"
O=C1N(C(C)(C)C)CC(C(=O)c2ccccc2)C1=O,"[-0.613427, 0.388919, -0.128849, 0.363716, -0.416986, -0.415379, -0.420321, -0.054804, -0.246057, 0.475604, -0.527495, -0.056243, -0.083491, -0.101656, -0.057812, -0.099481, -0.098149, 0.39954, -0.45118, 0.130579, 0.122957, 0.121027, 0.130655, 0.123424, 0.121354, 0.127297, 0.124325, 0.137754, 0.117472, 0.112638, 0.176683, 0.112041, 0.119706, 0.11667, 0.11836, 0.130613]"
O=C(OC(C)C)C(=O)/C=C(\Nc1ccc(O)cc1)c1ccccc1,"[-0.589741, 0.552391, -0.300938, 0.307334, -0.411257, -0.40327, 0.341894, -0.578446, -0.448973, 0.317641, -0.307972, 0.16566, -0.140472, -0.2391, 0.33393, -0.567552, -0.221295, -0.150616, 0.012196, -0.125498, -0.090219, -0.097737, -0.088659, -0.122379, 0.048779, 0.126684, 0.12023, 0.132829, 0.127937, 0.123752, 0.122022, 0.146746, 0.332114, 0.124197, 0.146226, 0.465671, 0.1329, 0.133514, 0.119329, 0.111393, 0.110178, 0.111997, 0.116582]"
S(=O)(=O)(N)c1ccc(NC(=O)[C@@H]([C@H](CC)C)C(C)C)cc1,"[1.284275, -0.680414, -0.680414, -0.833164, -0.170183, -0.063133, -0.192369, 0.285357, -0.423526, 0.573584, -0.581464, -0.192512, 0.077167, -0.110658, -0.323567, -0.363488, 0.125099, -0.364235, -0.364235, -0.192369, -0.063133, 0.400572, 0.400572, 0.130918, 0.143669, 0.348232, 0.091369, 0.044382, 0.065958, 0.065958, 0.097666, 0.097666, 0.097666, 0.103161, 0.103161, 0.103161, 0.0487, 0.105997, 0.105997, 0.105997, 0.105997, 0.105997, 0.105997, 0.143669, 0.130918]"
CC([NH3+])c1cnc2c(Br)cc(F)cn12,"[-0.403211, 0.195658, -0.479227, 0.003835, -0.028186, -0.536641, 0.231017, 0.044269, -0.066465, -0.245072, 0.266103, -0.143205, -0.163626, 0.054402, 0.132756, 0.132756, 0.132756, 0.115934, 0.405339, 0.405339, 0.405339, 0.154698, 0.18899, 0.196442]"
O=C(c1sc2ccccc2c1O)N1CCOCC1,"[-0.628892, 0.509722, -0.294948, 0.014468, 0.028829, -0.137172, -0.079078, -0.110846, -0.10289, -0.04744, 0.294933, -0.482763, -0.15939, -0.064199, 0.051025, -0.357875, 0.051025, -0.064199, 0.130775, 0.115457, 0.115161, 0.120645, 0.422165, 0.092039, 0.092039, 0.076832, 0.076832, 0.076832, 0.076832, 0.092039, 0.092039]"
O=C(OCC)[C@H](C(=NNC(=O)c1cc(C)ccc1)C)CC,"[-0.597689, 0.63152, -0.28907, 0.119294, -0.362726, -0.208168, 0.301656, -0.312227, -0.24144, 0.547936, -0.667278, -0.051813, -0.174435, 0.169639, -0.380794, -0.152475, -0.085172, -0.130154, -0.427007, -0.073455, -0.32792, 0.075473, 0.070259, 0.11672, 0.121786, 0.117059, 0.110904, 0.316262, 0.12269, 0.122541, 0.12306, 0.122681, 0.116484, 0.113856, 0.121467, 0.138817, 0.154265, 0.15522, 0.091022, 0.081063, 0.109788, 0.1023, 0.108061]"
S=C1N(c2ccccc2)N[C@@]2(N1)CC(C)(C)C[C@H](C)C2,"[-0.751315, 0.413709, -0.079561, 0.157991, -0.176261, -0.079794, -0.103394, -0.079794, -0.176261, -0.390834, 0.388698, -0.384833, -0.284719, 0.240403, -0.387843, -0.387843, -0.216506, 0.098729, -0.364303, -0.27237, 0.122851, 0.112938, 0.107997, 0.112938, 0.122851, 0.294969, 0.388569, 0.099703, 0.099703, 0.107135, 0.107135, 0.107135, 0.107135, 0.107135, 0.107135, 0.07858, 0.07858, 0.047135, 0.104227, 0.104227, 0.104227, 0.106897, 0.106897]"
N#CC1(NS(=O)(=O)c2ccc(Br)s2)CCC1,"[-0.499048, 0.282037, 0.264967, -0.601274, 1.218264, -0.626425, -0.626425, -0.237036, -0.043016, -0.151125, 0.030291, -0.007899, 0.171336, -0.204656, -0.119889, -0.204656, 0.389279, 0.165066, 0.173871, 0.111964, 0.111964, 0.089242, 0.089242, 0.111964, 0.111964]"
Cc1cccc(C(=O)Nc2c(C(C)C)c(C)nc3ccccc23)n1,"[-0.413113, 0.344217, -0.197195, -0.015879, -0.174218, 0.123702, 0.541541, -0.640015, -0.416485, 0.176476, -0.092976, 0.111548, -0.362797, -0.362797, 0.320199, -0.407135, -0.506041, 0.2145, -0.172821, -0.077221, -0.095415, -0.113367, -0.048582, -0.460848, 0.133335, 0.133335, 0.133335, 0.135684, 0.124838, 0.143449, 0.363174, 0.056436, 0.109382, 0.109382, 0.109382, 0.109382, 0.109382, 0.109382, 0.13133, 0.13133, 0.13133, 0.117802, 0.113799, 0.114486, 0.104767]"
O=C1CC(N(C(=O)c2cccn2C2CCCC2)C2CC2)C(=O)N1,"[-0.618241, 0.65262, -0.348121, 0.025489, -0.188503, 0.501716, -0.647688, -0.033035, -0.23267, -0.219134, -0.074407, -0.022133, 0.124306, -0.17631, -0.117833, -0.117833, -0.17631, 0.072051, -0.240583, -0.240583, 0.562666, -0.578652, -0.460098, 0.169389, 0.169389, 0.128117, 0.146161, 0.134891, 0.125766, 0.065858, 0.085593, 0.085593, 0.068686, 0.068686, 0.068686, 0.068686, 0.085593, 0.085593, 0.077067, 0.127754, 0.127754, 0.127754, 0.127754, 0.408511]"
O=C([O-])C(c1ccc(O)cc1)c1ccc(F)cc1F,"[-0.793694, 0.705802, -0.844609, -0.167128, 0.052093, -0.12549, -0.250728, 0.328135, -0.590053, -0.250728, -0.12549, -0.049082, -0.090298, -0.253694, 0.320571, -0.165629, -0.365454, 0.274779, -0.135076, 0.109538, 0.108983, 0.135312, 0.476152, 0.135312, 0.108983, 0.122135, 0.145802, 0.183558]"
Cc1c(C(=O)[O-])ncn1-c1ccc(Br)cc1,"[-0.392183, 0.18173, -0.059885, 0.686291, -0.841585, -0.807428, -0.520866, 0.112249, -0.051254, 0.166721, -0.152224, -0.124735, 0.10545, -0.142795, -0.124735, -0.152224, 0.137288, 0.137288, 0.137288, 0.144685, 0.141919, 0.138543, 0.138543, 0.141919]"
CC(C)N(CC(N)=O)c1cc(C(=O)[O-])cc(Cl)n1,"[-0.39202, 0.218934, -0.39202, -0.253564, -0.174075, 0.659231, -0.689013, -0.724438, 0.354992, -0.241269, 0.037917, 0.688692, -0.801442, -0.803916, -0.239797, 0.321583, -0.149089, -0.459419, 0.116426, 0.116426, 0.116426, 0.057183, 0.116426, 0.116426, 0.116426, 0.107244, 0.107244, 0.390466, 0.390466, 0.140701, 0.146855]"
COc1ccccc1CN(C)c1cccc(N)c1C,"[-0.129347, -0.228802, 0.208197, -0.245661, -0.087626, -0.144956, -0.130556, -0.026752, -0.050104, -0.165604, -0.217024, 0.122844, -0.241972, -0.096945, -0.249138, 0.234838, -0.7196, -0.030906, -0.34564, 0.104369, 0.104369, 0.104369, 0.125325, 0.108171, 0.104535, 0.10429, 0.069638, 0.069638, 0.093314, 0.093314, 0.093314, 0.115839, 0.10791, 0.121265, 0.34542, 0.34542, 0.111417, 0.111417, 0.111417]"
COC1CC(C(=O)[O-])N(C(=O)c2ccc(=O)oc2)C1,"[-0.131047, -0.330762, 0.216663, -0.229207, 0.010278, 0.668283, -0.837086, -0.775035, -0.152897, 0.519916, -0.663877, -0.154372, 0.02983, -0.289379, 0.622562, -0.652868, -0.1948, 0.135207, -0.09548, 0.096597, 0.096597, 0.096597, 0.050398, 0.109751, 0.109751, 0.082696, 0.157855, 0.177703, 0.144408, 0.09086, 0.09086]"
[NH+]([C@]1(C)Cc2c(cccc2)[C@@H](c2ccccc2)C1)(C)C,"[0.009453, 0.274802, -0.425924, -0.257792, 0.077642, 0.014276, -0.139738, -0.107962, -0.102417, -0.153606, -0.024978, 0.074634, -0.148361, -0.092817, -0.113018, -0.096166, -0.153513, -0.245458, -0.24388, -0.242889, 0.339017, 0.130764, 0.139795, 0.134156, 0.11222, 0.116294, 0.110282, 0.107448, 0.106291, 0.110822, 0.083594, 0.099544, 0.104041, 0.102577, 0.105825, 0.110091, 0.104625, 0.111277, 0.144354, 0.150933, 0.140542, 0.142991, 0.14716, 0.143068]"
OCc1ncc(C(F)(F)F)cc1Br,"[-0.614079, 0.072592, 0.204862, -0.387328, 0.113222, -0.160667, 0.767147, -0.250402, -0.250402, -0.250402, -0.072911, 0.035626, -0.081427, 0.444862, 0.07179, 0.07179, 0.120319, 0.165409]"
CCOC(=O)c1coc(NCC(O)c2ccccc2F)n1,"[-0.361845, 0.125262, -0.28105, 0.595331, -0.61986, -0.014513, 0.015252, -0.18203, 0.557826, -0.417494, -0.048064, 0.225959, -0.605226, -0.104851, -0.106077, -0.122526, -0.071228, -0.231608, 0.251977, -0.159891, -0.607817, 0.118221, 0.118221, 0.118221, 0.071597, 0.071597, 0.169004, 0.348433, 0.08699, 0.08699, 0.05168, 0.438083, 0.110677, 0.112028, 0.114406, 0.146323]"
CC(C)(C)NS(=O)(=O)c1ncccc1C(N)=O,"[-0.419866, 0.423162, -0.419866, -0.419866, -0.590396, 1.190221, -0.645864, -0.645864, 0.029395, -0.287326, 0.105735, -0.110045, -0.046292, -0.069069, 0.615334, -0.670068, -0.696056, 0.120498, 0.120498, 0.120498, 0.120498, 0.120498, 0.120498, 0.120498, 0.120498, 0.120498, 0.377143, 0.113563, 0.14165, 0.152415, 0.393736, 0.393736]"
S1[C@H]2N(C(=O)[C@H]2[NH2+]CCC)C(C(=O)OCCC)=C(C)C1,"[-0.129385, 0.038817, -0.167797, 0.483355, -0.493162, -0.026091, -0.203772, -0.00781, -0.110799, -0.31909, -0.06957, 0.596051, -0.597294, -0.282537, 0.069406, -0.106979, -0.326151, 0.139314, -0.382356, -0.187096, 0.134131, 0.163932, 0.347215, 0.37181, 0.112865, 0.117072, 0.086218, 0.090313, 0.105876, 0.103226, 0.109413, 0.079477, 0.078309, 0.081876, 0.082355, 0.103479, 0.106297, 0.103529, 0.136548, 0.131457, 0.138587, 0.162912, 0.136047]"
O=C1NC2(CCCC2)[NH2+]C1c1ccc(F)c(Br)c1,"[-0.632307, 0.561377, -0.470048, 0.398717, -0.242631, -0.11203, -0.11203, -0.242631, -0.287365, -0.011599, 0.039244, -0.102618, -0.201406, 0.26014, -0.145144, -0.003562, -0.08492, -0.165196, 0.389887, 0.117537, 0.117537, 0.077161, 0.077161, 0.077161, 0.077161, 0.117537, 0.117537, 0.373654, 0.373654, 0.173968, 0.146793, 0.163936, 0.153328]"
COCCC([NH3+])C(=O)NC(C)c1ccccc1Br,"[-0.135173, -0.305147, 0.055603, -0.217893, 0.059655, -0.476929, 0.536363, -0.624484, -0.438204, 0.199897, -0.391664, -0.001392, -0.127025, -0.092741, -0.07604, -0.144502, 0.069588, -0.109528, 0.094043, 0.094043, 0.094043, 0.067938, 0.067938, 0.105724, 0.105724, 0.138196, 0.408162, 0.408162, 0.408162, 0.329276, 0.062614, 0.11682, 0.11682, 0.11682, 0.123706, 0.113107, 0.119463, 0.128854]"
P([O-])([O-])(=O)O[C@@H]([C@H](NC(=O)C)C(=O)N1[C@H](C(=O)N)CC1)C,"[1.51213, -0.965278, -0.883579, -0.974892, -0.494741, 0.232942, -0.002032, -0.456375, 0.675564, -0.606166, -0.452822, 0.466412, -0.524684, -0.219719, 0.028172, 0.570198, -0.600783, -0.688757, -0.19159, -0.012193, -0.381525, 0.042655, 0.061497, 0.277644, 0.125339, 0.069722, 0.154154, 0.057345, 0.310813, 0.321095, 0.076575, 0.087295, 0.075276, 0.05677, 0.051815, 0.113948, 0.087775]"
C[NH2+]C(C)c1c(F)cccc1N(C)Cc1ccsc1,"[-0.198677, -0.19257, 0.17702, -0.40047, -0.18069, 0.265285, -0.154117, -0.244694, -0.041359, -0.188134, 0.162617, -0.176246, -0.219912, -0.064441, 0.066533, -0.170827, -0.197421, 0.082963, -0.24305, 0.138975, 0.138975, 0.138975, 0.356112, 0.356112, 0.079667, 0.132424, 0.132424, 0.132424, 0.148183, 0.117807, 0.11778, 0.09922, 0.09922, 0.09922, 0.086761, 0.086761, 0.132873, 0.161398, 0.162879]"
CC12C[NH+]3CC(C)(C[NH+](C1)C3C1=CC3N=CC=C3C=C1)C2=O,"[-0.376843, 0.056161, -0.119819, -0.018261, -0.119819, 0.056161, -0.376843, -0.119819, -0.018261, -0.119819, 0.11543, -0.01525, -0.097197, 0.099963, -0.500624, 0.15098, -0.211921, 0.088425, -0.122186, -0.125729, 0.397278, -0.444533, 0.13365, 0.13365, 0.13365, 0.161168, 0.161168, 0.370644, 0.161168, 0.161168, 0.13365, 0.13365, 0.13365, 0.161168, 0.161168, 0.370644, 0.161168, 0.161168, 0.158553, 0.154214, 0.158372, 0.118166, 0.149064, 0.135301, 0.116324]"
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(S(=O)(=O)[O-])c1,"[-0.313725, -0.137185, 0.300695, -0.611995, 0.618508, -0.702028, -0.684904, 0.474849, -0.66624, -0.272311, 0.104179, -0.098448, -0.144422, 0.155521, -0.116251, -0.164209, 1.314656, -0.782373, -0.782373, -0.759225, -0.114463, 0.098307, 0.098307, 0.098307, 0.094644, 0.094644, 0.378958, 0.378958, 0.367632, 0.367632, 0.128701, 0.145759, 0.12989]"
Brc1c(-c2cccs2)nc2ncccn12,"[-0.012223, 0.016438, 0.148696, -0.026025, -0.147285, -0.109441, -0.18114, 0.071868, -0.570708, 0.449455, -0.468308, 0.158298, -0.21292, 0.074293, -0.037695, 0.120164, 0.13064, 0.167499, 0.117825, 0.161771, 0.148798]"
NC1=NN2C(=[NH+]C(c3ccccc3O)=CC2c2ccccc2)N1,"[-0.689441, 0.56886, -0.528515, 0.002754, 0.466722, -0.388095, 0.204456, -0.103851, -0.110359, -0.145868, -0.062122, -0.248274, 0.312133, -0.540658, -0.284578, 0.104191, 0.039873, -0.141334, -0.090274, -0.097563, -0.090274, -0.141334, -0.410217, 0.405672, 0.405672, 0.395491, 0.119342, 0.108781, 0.110098, 0.140392, 0.461378, 0.153793, 0.093836, 0.111325, 0.110858, 0.108757, 0.110858, 0.111325, 0.426188]"
N#Cc1nc2[nH]c(-c3ccccc3)cc(=O)n2c1C#N,"[-0.412129, 0.298512, 0.136618, -0.496113, 0.485752, -0.328429, 0.297645, 0.004676, -0.120492, -0.092157, -0.085285, -0.092157, -0.120492, -0.408071, 0.576051, -0.579293, -0.153819, 0.046601, 0.285605, -0.436802, 0.398826, 0.125083, 0.117846, 0.11477, 0.117846, 0.125083, 0.194325]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)C[n+]1ccccc1,"[1.26018, -0.88127, -0.911556, -0.89322, -0.108169, 1.289117, -0.925334, -0.889937, -0.90367, -0.491545, -0.052336, 0.091234, 0.038519, -0.189874, -0.173777, -0.195537, 0.041715, 0.365503, 0.076886, 0.065534, 0.122903, 0.067472, 0.027733, 0.063283, 0.106147]"
CC(Sc1nncn1C)C(=O)Nc1c(F)cccc1N1CCCC1,"[-0.336279, -0.064723, -0.076517, 0.189888, -0.376082, -0.344455, 0.092547, 0.049408, -0.244051, 0.58463, -0.685235, -0.400443, -0.003362, 0.234064, -0.149907, -0.266926, -0.037574, -0.222457, 0.132252, -0.181145, -0.032388, -0.14382, -0.136722, -0.028696, 0.130041, 0.130041, 0.130041, 0.088218, 0.189316, 0.139279, 0.139279, 0.139279, 0.366913, 0.147607, 0.116434, 0.127551, 0.073266, 0.073266, 0.077732, 0.077732, 0.077732, 0.077732, 0.073266, 0.073266]"
Cc1cc(C(=O)[O-])n2ncc(I)c2n1,"[-0.416548, 0.389511, -0.294327, 0.090622, 0.681592, -0.766858, -0.765717, 0.134153, -0.390171, 0.03141, -0.179374, -0.044884, 0.267021, -0.489836, 0.140968, 0.140968, 0.140968, 0.172311, 0.15819]"
Brc1c2sc(C([O-])=O)c(C3CC3)c2sc1,"[-0.08431, 0.059363, -0.066121, 0.055001, -0.19286, 0.713724, -0.823033, -0.791723, 0.061304, -0.030217, -0.22515, -0.225828, -0.068302, 0.109054, -0.236143, 0.096673, 0.116945, 0.109868, 0.119231, 0.106359, 0.196163]"
Clc1cc2c(cc1)N(CC)C(=O)/C(=C\NCCOC)C(=O)N2,"[-0.149004, 0.158231, -0.254343, 0.174571, 0.084401, -0.141298, -0.169042, -0.201776, 0.037788, -0.352224, 0.525718, -0.635474, -0.392518, 0.155813, -0.235552, -0.026875, 0.039597, -0.300459, -0.131419, 0.590638, -0.7139, -0.410916, 0.167462, 0.139413, 0.136902, 0.082711, 0.067814, 0.115489, 0.103522, 0.120123, 0.134807, 0.309044, 0.10111, 0.097602, 0.066836, 0.061657, 0.103583, 0.086178, 0.0852, 0.36859]"
O1C(OCC)(c2ccc(-c3ccccc3)cc2)C[NH+](C)CC1,"[-0.350894, 0.392521, -0.366736, 0.121338, -0.36173, -0.042358, -0.10875, -0.13449, 0.063171, 0.057144, -0.14732, -0.094297, -0.108461, -0.095689, -0.147118, -0.135312, -0.107154, -0.165521, 0.055401, -0.239922, -0.086172, 0.056682, 0.059248, 0.051154, 0.115323, 0.115247, 0.117688, 0.117271, 0.113342, 0.1098, 0.108392, 0.105414, 0.108167, 0.110256, 0.114255, 0.110431, 0.141089, 0.137858, 0.345148, 0.144288, 0.146649, 0.151525, 0.134815, 0.118072, 0.076065, 0.094173]"
Cc1c2c(nc(Br)c1C(=O)[O-])CCC2,"[-0.370212, 0.158972, -0.038365, 0.253618, -0.474718, 0.236142, -0.137845, -0.204496, 0.720631, -0.80614, -0.80462, -0.200382, -0.104018, -0.15316, 0.131229, 0.135368, 0.13088, 0.100538, 0.099699, 0.075758, 0.073998, 0.087617, 0.089505]"
OCCN=C(c1ccccc1)[C@@]12C[N@@H+]3C[N@@H+](C[N@@H+](C3)C1)C2,"[-0.6438, 0.107195, -0.027738, -0.33709, 0.212334, 0.013861, -0.129027, -0.08682, -0.097659, -0.088501, -0.129197, 0.032757, -0.127865, -0.008008, -0.015167, 0.031151, -0.018421, 0.028445, -0.011511, -0.150465, -0.139425, 0.443636, 0.05225, 0.056126, 0.074257, 0.084162, 0.130656, 0.110166, 0.113088, 0.113539, 0.125238, 0.171085, 0.140176, 0.39879, 0.190789, 0.196733, 0.393938, 0.195456, 0.188708, 0.388914, 0.188271, 0.196694, 0.159625, 0.152436, 0.166239, 0.15398]"
CC1(C)[NH2+]CC(c2ccccc2Br)O1,"[-0.469006, 0.50787, -0.469006, -0.273495, -0.076825, 0.161231, -0.008152, -0.122725, -0.095453, -0.069493, -0.146751, 0.075074, -0.123628, -0.392398, 0.148338, 0.148338, 0.148338, 0.148338, 0.148338, 0.148338, 0.384808, 0.384808, 0.140955, 0.140955, 0.058698, 0.1275, 0.116384, 0.122708, 0.135915]"
COc1cc(Cl)cc(Cl)c1C(=O)CCC(=O)[O-],"[-0.125091, -0.247266, 0.271723, -0.279392, 0.201749, -0.118656, -0.24499, 0.159204, -0.080411, -0.212604, 0.524057, -0.533707, -0.254851, -0.272329, 0.753276, -0.865354, -0.814053, 0.104868, 0.104868, 0.104868, 0.171157, 0.16829, 0.129847, 0.129847, 0.112476, 0.112476]"
CCOC(=O)C1CCc2c(nc(C(C)(C)[NH3+])n2N)C1,"[-0.364421, 0.12005, -0.284333, 0.629127, -0.624857, -0.117077, -0.135284, -0.161686, 0.007205, 0.114713, -0.563672, 0.166485, 0.337685, -0.42344, -0.42344, -0.501046, 0.126608, -0.575165, -0.184142, 0.118703, 0.118703, 0.118703, 0.071467, 0.071467, 0.116097, 0.089089, 0.089089, 0.095751, 0.095751, 0.133438, 0.133438, 0.133438, 0.133438, 0.133438, 0.133438, 0.402429, 0.402429, 0.402429, 0.337643, 0.337643, 0.094337, 0.094337]"
CCC([NH2+]C)c1ccccc1OCCC(=O)N(C)C,"[-0.328596, -0.133681, 0.11063, -0.185496, -0.213523, -0.075913, -0.116673, -0.136158, -0.064461, -0.237275, 0.2258, -0.256093, 0.091794, -0.31038, 0.534559, -0.692716, -0.054068, -0.227639, -0.227639, 0.103873, 0.103873, 0.103873, 0.093024, 0.093024, 0.086814, 0.371412, 0.371412, 0.138229, 0.138229, 0.138229, 0.110759, 0.10901, 0.107986, 0.136755, 0.073056, 0.073056, 0.130662, 0.130662, 0.113931, 0.113931, 0.113931, 0.113931, 0.113931, 0.113931]"
Fc1c(Cn2c3c(cc(C(=O)N(O)C)nc3)cc2)ccc(F)c1,"[-0.151693, 0.278792, -0.077464, -0.063183, -0.001707, 0.05134, 0.065307, -0.185782, 0.086011, 0.444131, -0.60574, 0.04977, -0.499396, -0.259678, -0.431328, 0.040329, -0.267204, -0.020195, -0.073417, -0.253692, 0.329235, -0.161505, -0.364616, 0.11763, 0.11763, 0.147441, 0.445132, 0.124844, 0.124844, 0.124844, 0.111959, 0.15096, 0.141457, 0.120311, 0.153668, 0.190964]"
COc1cc2c(c(OC)c1OC)C(=CC(=O)[O-])CC2,"[-0.127187, -0.198632, 0.187537, -0.322871, 0.118349, -0.150461, 0.153358, -0.170471, -0.124518, -0.003714, -0.233333, -0.141793, 0.127195, -0.419653, 0.758814, -0.827809, -0.858059, -0.155644, -0.155497, 0.107591, 0.107591, 0.107591, 0.133574, 0.099241, 0.099241, 0.099241, 0.098964, 0.098964, 0.098964, 0.127204, 0.092253, 0.092253, 0.090859, 0.090859]"
CC(COc1ccsc1C[NH3+])C[NH+]1CC[NH+](C)CC1,"[-0.375118, 0.008078, 0.031441, -0.235955, 0.194282, -0.228049, -0.163444, 0.054948, -0.172657, 0.051611, -0.427784, -0.104824, -0.000244, -0.082049, -0.081189, 0.045797, -0.256157, -0.081189, -0.082049, 0.120239, 0.120239, 0.120239, 0.085409, 0.09123, 0.09123, 0.152853, 0.168837, 0.119347, 0.119347, 0.381624, 0.381624, 0.381624, 0.13549, 0.13549, 0.315109, 0.151752, 0.151752, 0.147751, 0.147751, 0.345077, 0.147178, 0.147178, 0.147178, 0.147751, 0.147751, 0.151752, 0.151752]"
COCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,"[-0.126818, -0.313798, 0.032178, -0.005146, -0.390314, 0.49516, -0.633918, -0.006986, -0.286004, 0.063299, 0.025648, -0.065521, -0.123064, -0.14097, -0.101176, -0.197007, 0.117654, -0.017101, -0.216261, -0.156642, 0.612615, -0.664823, -0.073754, -0.220825, -0.220825, 0.093743, 0.093743, 0.093743, 0.069033, 0.069033, 0.079769, 0.079769, 0.342198, 0.175051, 0.111828, 0.105076, 0.106869, 0.121784, 0.119306, 0.119306, 0.119306, 0.11914, 0.11914, 0.11914, 0.11914, 0.11914, 0.11914]"
CC1Sc2ccc(-c3cscc3C[NH3+])cc2NC1=O,"[-0.334713, -0.069475, -0.09856, -0.041265, -0.113662, -0.149927, 0.071938, 0.001066, -0.238867, 0.115269, -0.249919, 0.008691, 0.007547, -0.416233, -0.247846, 0.206028, -0.405057, 0.581845, -0.64833, 0.12328, 0.12328, 0.12328, 0.13286, 0.125334, 0.118392, 0.171741, 0.179622, 0.119902, 0.119902, 0.382062, 0.382062, 0.382062, 0.16641, 0.37128]"
CC1=NC(C)(NC(=O)OCc2ccccc2)C(=O)O1,"[-0.456497, 0.555948, -0.602125, 0.34888, -0.424886, -0.523277, 0.766217, -0.659518, -0.333635, 0.034532, 0.059644, -0.146336, -0.095938, -0.099096, -0.095938, -0.146336, 0.559078, -0.48318, -0.315825, 0.17124, 0.17124, 0.17124, 0.145656, 0.145656, 0.145656, 0.37893, 0.084556, 0.084556, 0.116323, 0.109358, 0.108193, 0.109358, 0.116323]"
COc1cccc(F)c1C(=O)NCCC[NH+]1CC(C)CC(C)C1,"[-0.133628, -0.212278, 0.271991, -0.263202, -0.014611, -0.271179, 0.299409, -0.148788, -0.300305, 0.589826, -0.716798, -0.397502, 0.031343, -0.1802, -0.038804, -0.003713, -0.081627, 0.069728, -0.365373, -0.204634, 0.069352, -0.374781, -0.076443, 0.10925, 0.117327, 0.108229, 0.137936, 0.117782, 0.151702, 0.372884, 0.085533, 0.077687, 0.105533, 0.098617, 0.116244, 0.113591, 0.326663, 0.118697, 0.112037, 0.06001, 0.111862, 0.107686, 0.110299, 0.09147, 0.081641, 0.061832, 0.111314, 0.111417, 0.108427, 0.116534, 0.110012]"
COc1cccc(C(CNC(=O)n2ccnc2)[NH+](C)C)c1,"[-0.130078, -0.249548, 0.269892, -0.233003, -0.053111, -0.171443, 0.053432, 0.030616, -0.021311, -0.412343, 0.649871, -0.632049, -0.105876, -0.089141, -0.024809, -0.484305, 0.131259, 0.05914, -0.247933, -0.247933, -0.260602, 0.106658, 0.106658, 0.106658, 0.127631, 0.110982, 0.111673, 0.126767, 0.104159, 0.104159, 0.356187, 0.153287, 0.136263, 0.159343, 0.335844, 0.146446, 0.146446, 0.146446, 0.146446, 0.146446, 0.146446, 0.144331]"
Brc1ncc(Br)n2ncnc12,"[-0.054953, 0.170979, -0.30273, -0.001168, 0.110931, -0.017832, 0.157564, -0.347465, 0.217232, -0.484867, 0.21837, 0.163634, 0.170305]"
[NH3+]CC(Oc1ccccc1Br)c1ccccc1,"[-0.424167, -0.010071, 0.125539, -0.313782, 0.204494, -0.180423, -0.075337, -0.089852, -0.128714, 0.001153, -0.092161, 0.026005, -0.138271, -0.089465, -0.09989, -0.092963, -0.129235, 0.404902, 0.364933, 0.374642, 0.115022, 0.123999, 0.073824, 0.133298, 0.116674, 0.117429, 0.131502, 0.114081, 0.106212, 0.109755, 0.11035, 0.110519]"
CC(=O)NC1C(OCC([NH3+])C(=O)[O-])OC(CO)C(O)C1O,"[-0.486895, 0.664579, -0.709826, -0.422914, 0.007534, 0.300861, -0.334616, 0.008905, 0.014897, -0.446581, 0.68132, -0.80255, -0.78215, -0.364631, 0.102112, 0.070008, -0.572801, 0.123475, -0.626341, 0.15204, -0.603387, 0.155353, 0.155353, 0.155353, 0.340896, 0.096872, 0.065522, 0.088583, 0.088583, 0.128863, 0.39211, 0.39211, 0.39211, 0.067655, 0.067888, 0.067888, 0.447567, 0.052758, 0.390693, 0.072731, 0.408075]"
C[NH+](C)C1(C[NH3+])CCC(c2c(F)cccc2Cl)C1,"[-0.255613, 0.029831, -0.255613, 0.197293, -0.069208, -0.419313, -0.23193, -0.145063, 0.025763, -0.101984, 0.260287, -0.154976, -0.238795, -0.047098, -0.189847, 0.116774, -0.083455, -0.254168, 0.151839, 0.151839, 0.151839, 0.319673, 0.151839, 0.151839, 0.151839, 0.149628, 0.149628, 0.393073, 0.393073, 0.393073, 0.113064, 0.113064, 0.083813, 0.083813, 0.081638, 0.149503, 0.124153, 0.132017, 0.113432, 0.113432]"
CC(C(=O)[O-])n1nc(C(F)F)c(Cl)c1C(F)F,"[-0.362051, 0.003282, 0.677307, -0.792535, -0.781706, 0.170707, -0.321503, -0.020217, 0.424555, -0.230525, -0.230525, 0.007359, -0.058392, -0.077162, 0.425937, -0.21859, -0.21859, 0.119917, 0.119917, 0.119917, 0.106716, 0.075992, 0.060191]"
N#CC1c2nc3ccccc3n2C2CC1(O)C1OCC2O1,"[-0.534292, 0.392563, -0.175039, 0.307899, -0.545592, 0.146103, -0.159386, -0.125818, -0.095101, -0.188251, 0.11264, -0.1118, 0.05651, -0.312885, 0.266532, -0.612107, 0.255128, -0.357284, -0.016942, 0.123597, -0.329879, 0.191565, 0.125271, 0.109125, 0.109029, 0.13328, 0.075028, 0.126259, 0.126259, 0.472864, 0.093315, 0.108965, 0.108965, 0.123478]"
Cn1c(Br)cc2c(-c3ccco3)nsc12,"[-0.233053, 0.047396, 0.102562, -0.071581, -0.269702, -0.071827, 0.184057, 0.144953, -0.194164, -0.19833, 0.047848, -0.171017, -0.498739, 0.141923, 0.022304, 0.132844, 0.132844, 0.132844, 0.165664, 0.163294, 0.154304, 0.135575]"
COc1cc2c(cc1OC)C(=CCC1(C)C(=O)CCC1=O)CCS2,"[-0.131427, -0.188739, 0.151997, -0.264937, 0.03064, 0.016839, -0.245623, 0.150477, -0.239173, -0.126627, 0.053358, -0.152017, -0.142377, -0.04469, -0.354464, 0.508687, -0.536099, -0.262613, -0.262613, 0.508687, -0.536099, -0.151628, -0.129399, -0.157447, 0.101941, 0.101941, 0.101941, 0.132534, 0.129191, 0.101941, 0.101941, 0.101941, 0.08827, 0.097996, 0.097996, 0.125743, 0.125743, 0.125743, 0.140131, 0.140131, 0.140131, 0.140131, 0.093371, 0.093371, 0.11158, 0.11158]"
Brc1cc2c3n(c(=O)[nH]c3c1)CCCN2CC,"[-0.153933, 0.134696, -0.297337, 0.142544, -0.025585, -0.157558, 0.626561, -0.72658, -0.420617, 0.186099, -0.287639, -0.003043, -0.168384, -0.020199, -0.172869, 0.019672, -0.354497, 0.132181, 0.403634, 0.154257, 0.079432, 0.079432, 0.097609, 0.097609, 0.075807, 0.075807, 0.073772, 0.073772, 0.111786, 0.111786, 0.111786]"
CC1(C)CC(Nc2ccn(CC(F)F)n2)C[NH+]1Cc1ccccc1,"[-0.427032, 0.316118, -0.427032, -0.27012, 0.167622, -0.469371, 0.339828, -0.357294, -0.062808, 0.1863, -0.203967, 0.437795, -0.231237, -0.231237, -0.539237, -0.111745, -0.013364, -0.09274, 0.06867, -0.148478, -0.090598, -0.097634, -0.090598, -0.148478, 0.13449, 0.13449, 0.13449, 0.13449, 0.13449, 0.13449, 0.118823, 0.118823, 0.076082, 0.315584, 0.161794, 0.153645, 0.139919, 0.139919, 0.053442, 0.129039, 0.129039, 0.317257, 0.128392, 0.128392, 0.126187, 0.108939, 0.109294, 0.108939, 0.126187]"
CN1C(=O)[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12,"[-0.206226, -0.160546, 0.480002, -0.637525, -0.005979, -0.157446, -0.192927, 0.180393, -0.211101, 0.591394, -0.562601, -0.272936, 0.20326, -0.176655, -0.077867, -0.099626, -0.077867, -0.176655, 0.581627, -0.562316, -0.161143, 0.123197, 0.123197, 0.123197, 0.134121, 0.109494, 0.109494, 0.112971, 0.112971, 0.135445, 0.136369, 0.115951, 0.114016, 0.115951, 0.136369]"
CC(C)(O)c1ccccc1I,"[-0.436804, 0.421306, -0.436804, -0.650298, -0.007036, -0.048172, -0.111981, -0.083893, -0.111981, -0.048172, -0.126131, 0.124259, 0.124259, 0.124259, 0.124259, 0.124259, 0.124259, 0.432828, 0.118778, 0.114368, 0.114069, 0.114368]"
CCOC(=O)C1C(=O)CC(=O)CC1CCC(C)(C)OC,"[-0.36275, 0.120469, -0.286263, 0.634572, -0.604053, -0.307095, 0.569766, -0.544639, -0.428329, 0.599092, -0.589496, -0.317456, 0.05132, -0.150956, -0.230488, 0.380439, -0.428175, -0.428175, -0.365031, -0.125254, 0.11928, 0.11928, 0.11928, 0.07701, 0.07701, 0.174862, 0.20127, 0.20127, 0.146825, 0.146825, 0.075873, 0.079855, 0.079855, 0.090844, 0.090844, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.092311, 0.092311, 0.092311]"
O=C([O-])c1cccn2c(NC(=O)C3CCCC3)nnc12,"[-0.801712, 0.720701, -0.80426, -0.121338, -0.076422, -0.143838, 0.007805, -0.055272, 0.419364, -0.450656, 0.600761, -0.610771, -0.106212, -0.133158, -0.112054, -0.116025, -0.134722, -0.396448, -0.421226, 0.266128, 0.138992, 0.147464, 0.155641, 0.35512, 0.102167, 0.080715, 0.073154, 0.06795, 0.066809, 0.069285, 0.063945, 0.077041, 0.071071]"
Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12,"[-0.617717, 0.225611, -0.118838, 0.505905, -0.64663, -0.391813, 0.13286, -0.186694, -0.10593, -0.100282, -0.224333, 0.20181, -0.151676, -0.203098, 0.227553, -0.210032, -0.070487, -0.131755, -0.095579, -0.106798, 0.367608, 0.367608, 0.331067, 0.142333, 0.111069, 0.113341, 0.145952, 0.145976, 0.109571, 0.111328, 0.122071]"
CC1C(c2ccc(O)cc2)=Nc2ncnn2C1c1cccc(C#N)c1,"[-0.349863, -0.065548, 0.31862, -0.034843, -0.091354, -0.234655, 0.343972, -0.570037, -0.234655, -0.091354, -0.508381, 0.425822, -0.570192, 0.184911, -0.381586, 0.046011, 0.066702, 0.043179, -0.110144, -0.070843, -0.10248, 0.041858, 0.326464, -0.517712, -0.150148, 0.120752, 0.120752, 0.120752, 0.122013, 0.121295, 0.14245, 0.480095, 0.14245, 0.121295, 0.145962, 0.104985, 0.137, 0.124132, 0.135941, 0.146385]"
BrC1=C(N2[C@@H](C)[C@H]2C)C(=O)C(C)=C(N2[C@H](C)[C@@H]2C)C1=O,"[-0.027917, -0.10285, 0.086719, -0.28918, 0.092453, -0.353195, 0.092453, -0.353195, 0.406506, -0.470465, -0.011179, -0.354442, 0.048086, -0.264642, 0.080337, -0.357009, 0.080337, -0.357009, 0.419255, -0.488553, 0.072727, 0.11697, 0.11697, 0.11697, 0.072727, 0.11697, 0.11697, 0.11697, 0.134634, 0.134634, 0.134634, 0.085246, 0.11697, 0.11697, 0.11697, 0.085246, 0.11697, 0.11697, 0.11697]"
CCCS(=O)(=O)NC(CC)Cn1nc2c(cc1=O)CCCCC2,"[-0.324213, -0.045645, -0.342867, 1.263484, -0.66774, -0.66774, -0.606436, 0.166039, -0.140704, -0.316489, -0.101341, 0.071201, -0.297851, 0.171379, 0.110001, -0.281466, 0.473324, -0.671061, -0.161545, -0.110213, -0.136227, -0.109046, -0.188376, 0.109724, 0.109724, 0.109724, 0.078722, 0.078722, 0.165669, 0.165669, 0.354243, 0.045709, 0.081465, 0.081465, 0.101467, 0.101467, 0.101467, 0.118904, 0.118904, 0.165117, 0.096734, 0.096734, 0.07406, 0.07406, 0.071755, 0.071755, 0.074165, 0.074165, 0.095971, 0.095971]"
CSc1cc(C(=O)[O-])cc(SC)c1SC,"[-0.340963, -0.131109, 0.047766, -0.125018, -0.034159, 0.696013, -0.812318, -0.811579, -0.125018, 0.047766, -0.131109, -0.340963, 0.013305, -0.148193, -0.334996, 0.144048, 0.144048, 0.144048, 0.116989, 0.116989, 0.144048, 0.144048, 0.144048, 0.144103, 0.144103, 0.144103]"
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1ncc[nH]1,"[-0.395012, 0.249697, -0.475402, 0.139526, -0.24325, 0.252991, -0.252791, 0.247793, -0.191555, -0.133025, 0.130572, -0.156202, -0.133025, -0.191555, -0.271492, 0.352125, -0.539665, -0.067178, -0.061553, -0.265385, 0.141361, 0.141361, 0.141361, 0.13415, 0.13415, 0.13415, 0.145529, 0.141497, 0.141497, 0.145529, 0.124906, 0.136625, 0.342272]"
CCn1c(C(=O)[O-])c(CC(=O)N2CC[NH+](C)CC2)c2ccccc12,"[-0.353834, 0.025122, -0.055643, -0.054682, 0.676729, -0.711867, -0.818533, -0.065576, -0.267078, 0.551864, -0.690616, -0.171643, -0.043313, -0.074692, 0.044675, -0.247478, -0.074692, -0.043313, -0.043234, -0.1409, -0.142535, -0.118084, -0.195128, 0.107777, 0.113196, 0.113196, 0.113196, 0.086515, 0.086515, 0.134327, 0.134327, 0.096717, 0.096717, 0.132356, 0.132356, 0.322148, 0.146268, 0.146268, 0.146268, 0.132356, 0.132356, 0.096717, 0.096717, 0.111532, 0.106002, 0.10693, 0.123695]"
[NH3+]C(c1ccc(F)c(C(=O)[O-])c1O)C(F)(F)F,"[-0.456107, -0.024219, -0.133127, -0.064821, -0.300913, 0.339844, -0.156052, -0.377609, 0.703198, -0.605983, -0.709776, 0.371051, -0.619399, 0.734112, -0.242251, -0.242251, -0.242251, 0.393672, 0.393672, 0.393672, 0.170834, 0.120089, 0.148339, 0.406277]"
CCOC(=O)c1nc2c(F)cc(F)cn2c1Br,"[-0.362085, 0.124202, -0.274974, 0.602746, -0.613415, -0.0077, -0.478747, 0.194177, 0.250186, -0.117346, -0.325114, 0.294194, -0.13567, -0.165656, 0.043559, 0.06861, 0.000192, 0.11824, 0.11824, 0.11824, 0.077197, 0.077197, 0.216602, 0.177123]"
NNC(=O)Cn1c(-c2ccccc2)cc(=O)n2ncnc12,"[-0.548124, -0.23874, 0.540218, -0.680885, -0.172645, -0.060738, 0.231628, 0.015489, -0.120869, -0.0844, -0.092475, -0.0844, -0.120869, -0.396696, 0.559934, -0.621344, -0.015536, -0.383967, 0.21577, -0.528435, 0.389202, 0.317476, 0.317476, 0.356376, 0.136133, 0.136133, 0.121259, 0.113803, 0.1135, 0.113803, 0.121259, 0.188031, 0.162634]"
CC(C)CCC(C)(O)CNc1ncccc1C(F)(F)F,"[-0.365082, 0.12921, -0.365082, -0.155134, -0.22985, 0.372368, -0.430895, -0.635658, -0.059518, -0.363049, 0.407251, -0.467053, 0.138297, -0.20723, -0.014383, -0.311445, 0.771124, -0.253598, -0.253598, -0.253598, 0.100534, 0.100534, 0.100534, 0.041181, 0.100534, 0.100534, 0.100534, 0.073911, 0.073911, 0.082834, 0.082834, 0.126381, 0.126381, 0.126381, 0.435581, 0.075446, 0.075446, 0.269365, 0.092767, 0.127487, 0.133813]"
N#CC(C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1,"[-0.497309, 0.363339, -0.235924, 0.528309, -0.450924, -0.329011, 0.083708, -0.184279, -0.109345, -0.123779, -0.113825, -0.168286, 0.3668, -0.578922, 0.150248, -0.164738, -0.117863, -0.103388, -0.18813, 0.155027, -0.336079, 0.20848, 0.158149, 0.158149, 0.099765, 0.074919, 0.074919, 0.068179, 0.068179, 0.067956, 0.067956, 0.081901, 0.081901, 0.124446, 0.109153, 0.109652, 0.134865, 0.365803]"
O=C(CCC1OCCCO1)c1c(Cl)cccc1Cl,"[-0.505163, 0.509081, -0.268689, -0.207763, 0.373979, -0.38472, 0.083547, -0.216892, 0.083547, -0.38472, -0.166433, 0.140918, -0.092757, -0.16374, -0.043481, -0.16374, 0.140918, -0.092757, 0.127643, 0.127643, 0.09972, 0.09972, 0.023475, 0.064142, 0.064142, 0.102682, 0.102682, 0.064142, 0.064142, 0.143605, 0.131521, 0.143605]"
N#Cc1nc2cccnc2n1-c1ccc(C(N)=[NH2+])cc1,"[-0.386991, 0.253394, 0.269113, -0.453211, 0.12521, -0.079614, -0.14748, 0.116981, -0.393147, 0.252565, -0.11091, 0.198133, -0.167747, -0.082202, -0.051899, 0.549787, -0.626644, -0.618315, -0.085681, -0.153946, 0.149127, 0.138941, 0.109645, 0.136428, 0.14277, 0.410944, 0.410944, 0.407304, 0.407304, 0.14277, 0.136428]"
CC(C)Nc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N,"[-0.395448, 0.267848, -0.395448, -0.376278, 0.375499, -0.220005, 0.305685, 0.148649, -0.183228, -0.139169, -0.005541, 1.118564, -0.617623, -0.617623, -0.214801, -0.218907, -0.218907, -0.132168, -0.431282, -0.061857, 0.324073, -0.545759, 0.120769, 0.120769, 0.120769, 0.052904, 0.120769, 0.120769, 0.120769, 0.374629, 0.184222, 0.186527, 0.118472, 0.118472, 0.118472, 0.118472, 0.118472, 0.118472]"
O=c1oc2c(c(C)ccc2)c2c1[C@@](CC(=O)[C@H]1OC1(C)C)(C)[C@@H](C)O2,"[-0.650781, 0.603781, -0.292606, 0.282108, -0.174802, 0.180046, -0.381289, -0.191005, -0.034713, -0.231796, 0.295991, -0.310622, 0.174966, -0.330377, 0.501572, -0.50712, -0.076556, -0.380423, 0.377276, -0.427829, -0.427829, -0.387088, 0.202974, -0.396153, -0.213381, 0.125882, 0.125882, 0.125882, 0.122472, 0.115497, 0.149933, 0.131845, 0.131845, 0.135958, 0.135375, 0.135375, 0.135375, 0.135375, 0.135375, 0.135375, 0.117652, 0.117652, 0.117652, 0.074398, 0.130287, 0.130287, 0.130287]"
CC(=O)Nc1c(C)ccc(I)c1C,"[-0.490548, 0.67382, -0.737515, -0.419492, 0.106934, 0.074125, -0.367418, -0.072356, -0.129794, -0.072356, -0.110176, 0.074125, -0.367418, 0.160665, 0.160665, 0.160665, 0.358662, 0.12463, 0.12463, 0.12463, 0.125699, 0.123931, 0.12463, 0.12463, 0.12463]"
CC(C)([NH3+])c1cnc(-c2ccc(Br)cc2)o1,"[-0.426851, 0.333065, -0.426851, -0.516071, 0.093592, -0.059795, -0.47738, 0.369258, -0.023782, -0.081833, -0.139791, 0.124057, -0.133521, -0.139791, -0.081833, -0.195496, 0.142287, 0.142287, 0.142287, 0.142287, 0.142287, 0.142287, 0.409515, 0.409515, 0.409515, 0.162773, 0.127447, 0.141544, 0.141544, 0.127447]"
O=C(O[C@@]12c3c(cccc3)[C@@H]1CCCCC/C2=N\O)C,"[-0.60609, 0.724694, -0.344285, 0.196026, -0.051873, 0.052004, -0.135602, -0.095522, -0.111105, -0.103754, -0.078292, -0.127371, -0.118739, -0.127781, -0.113028, -0.173834, 0.151905, -0.243829, -0.420055, -0.506769, 0.117977, 0.106797, 0.104608, 0.120164, 0.094435, 0.078554, 0.078554, 0.063398, 0.063398, 0.066828, 0.066828, 0.066825, 0.066825, 0.09688, 0.09688, 0.446089, 0.166087, 0.166087, 0.166087]"
COC(=O)c1c(-c2cccc(F)c2)noc1N1CCCC1,"[-0.130414, -0.235098, 0.624358, -0.627164, -0.369856, 0.208557, 0.070265, -0.156312, -0.055416, -0.232709, 0.305052, -0.171316, -0.250081, -0.369361, -0.112103, 0.353863, -0.085105, -0.012691, -0.137241, -0.137241, -0.012691, 0.10848, 0.10848, 0.10848, 0.119695, 0.114836, 0.149212, 0.154137, 0.081998, 0.081998, 0.085348, 0.085348, 0.085348, 0.085348, 0.081998, 0.081998]"
COc1ccc2cc(C3N=c4cccnc4=N3)c(=O)oc2c1,"[-0.135301, -0.213378, 0.31261, -0.251157, -0.060575, -0.058075, -0.022818, -0.159035, 0.241502, -0.4306, 0.19879, -0.083713, -0.10348, 0.206023, -0.445676, 0.341421, -0.485098, 0.590549, -0.63045, -0.250173, 0.282768, -0.343917, 0.11221, 0.11221, 0.11221, 0.144944, 0.1333, 0.153461, 0.135554, 0.151115, 0.149746, 0.120511, 0.174523]"
COc1ccc(CCN(C)C(=[NH2+])N=C(N)N)cc1,"[-0.128816, -0.256016, 0.254248, -0.230075, -0.130488, 0.075843, -0.198828, -0.032089, -0.140347, -0.217926, 0.591125, -0.685445, -0.708764, 0.712363, -0.712332, -0.712332, -0.130488, -0.230075, 0.10533, 0.10533, 0.10533, 0.127522, 0.116619, 0.091571, 0.091571, 0.091852, 0.091852, 0.114046, 0.114046, 0.114046, 0.386966, 0.386966, 0.398314, 0.398314, 0.398314, 0.398314, 0.116619, 0.127522]"
O=C(NCc1c(N)cccc1)C[C@]1(C)OOC2(C1)CCCCC2,"[-0.687305, 0.600471, -0.402073, 0.015005, -0.052828, 0.246156, -0.72994, -0.233823, -0.09552, -0.159765, -0.131213, -0.366846, 0.363494, -0.436455, -0.25335, -0.235603, 0.296525, -0.30962, -0.212973, -0.112799, -0.126152, -0.112799, -0.212973, 0.347818, 0.087144, 0.087144, 0.351736, 0.351736, 0.124341, 0.104101, 0.103952, 0.099278, 0.141459, 0.141459, 0.130697, 0.130697, 0.130697, 0.122991, 0.122991, 0.091846, 0.091846, 0.069258, 0.069258, 0.063866, 0.063866, 0.069258, 0.069258, 0.091846, 0.091846]"
O=C([O-])C12CC3CC(CC(C(=O)[O-])(C1)C3(F)F)C2(F)F,"[-0.816303, 0.704458, -0.815467, -0.137142, -0.167809, -0.206257, -0.150529, -0.206257, -0.167809, -0.137142, 0.704458, -0.816303, -0.815467, -0.182895, 0.500629, -0.224168, -0.224168, 0.500629, -0.224168, -0.224168, 0.108404, 0.108404, 0.120235, 0.110332, 0.110332, 0.120235, 0.108404, 0.108404, 0.105566, 0.105566]"
s1c(NC(=O)OC)nc(C)c1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.00741, 0.342522, -0.453823, 0.752707, -0.678389, -0.252192, -0.124934, -0.545144, 0.226683, -0.378267, -0.07182, -0.196187, 0.140421, -0.330813, 0.101961, 0.067629, -0.568879, 0.122471, -0.632208, 0.101961, -0.618879, 0.131721, -0.613391, 0.401177, 0.118609, 0.118609, 0.118609, 0.127746, 0.127746, 0.127746, 0.109906, 0.109906, 0.058032, 0.06044, 0.07197, 0.07197, 0.444454, 0.055404, 0.381536, 0.06044, 0.43105, 0.058868, 0.430041]"
Cc1cccc(C(C#N)(CC(C)C#N)[NH+]2CCOCC2)c1,"[-0.378525, 0.177584, -0.143607, -0.076426, -0.137603, -0.004553, 0.16251, 0.255501, -0.392691, -0.267753, 0.050966, -0.351965, 0.346422, -0.540152, -0.057091, -0.092276, 0.039766, -0.331221, 0.039766, -0.092276, -0.190999, 0.124472, 0.124472, 0.124472, 0.119043, 0.118298, 0.135177, 0.158057, 0.158057, 0.120946, 0.129578, 0.129578, 0.129578, 0.34246, 0.139777, 0.139777, 0.095851, 0.095851, 0.095851, 0.095851, 0.139777, 0.139777, 0.127926]"
Cc1c(Cl)c(C2=CC(C(=O)N3CCCC3)=NC2)nc2ccccc12,"[-0.377168, 0.124493, -0.01003, -0.080991, 0.19622, 0.06103, -0.223612, 0.172988, 0.466886, -0.678466, -0.109901, -0.019557, -0.133639, -0.133639, -0.019557, -0.450798, -0.054982, -0.451679, 0.209524, -0.167861, -0.075733, -0.091017, -0.127681, -0.01531, 0.135163, 0.135163, 0.135163, 0.168828, 0.07805, 0.07805, 0.085492, 0.085492, 0.085492, 0.085492, 0.07805, 0.07805, 0.146011, 0.146011, 0.120296, 0.116557, 0.1166, 0.116518]"
Cn1cccc1CCn1ccnc1C(=O)C1CC[NH+](C)CC1,"[-0.229597, 0.059884, -0.14052, -0.253746, -0.309286, 0.113859, -0.207392, -0.015526, 0.048596, -0.085675, -0.022496, -0.449497, 0.116315, 0.398175, -0.501518, -0.081124, -0.177481, -0.034246, 0.037853, -0.24255, -0.034246, -0.177481, 0.121298, 0.121298, 0.121298, 0.130324, 0.134123, 0.137153, 0.10433, 0.10433, 0.094807, 0.094807, 0.165747, 0.132269, 0.08783, 0.100771, 0.100771, 0.115443, 0.115443, 0.347007, 0.142075, 0.142075, 0.142075, 0.115443, 0.115443, 0.100771, 0.100771]"
Nc1oc2cccnc2c1-c1nc2ccccc2s1,"[-0.627483, 0.470588, -0.222553, 0.153628, -0.140236, -0.149667, 0.072417, -0.447578, 0.172443, -0.300719, 0.252027, -0.497897, 0.191703, -0.175209, -0.095095, -0.107502, -0.131958, -0.012387, -0.054291, 0.400576, 0.400576, 0.153595, 0.124527, 0.093095, 0.129382, 0.108049, 0.113899, 0.126069]"
CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)C(C)(C)NC(=O)c1cccs1,"[-0.221843, -0.104747, -0.09136, 0.10217, -0.175807, -0.181625, 0.156045, -0.316889, 0.543617, -0.708217, -0.217887, 0.456318, -0.658596, 0.269863, -0.409825, -0.409825, -0.448489, 0.55472, -0.633437, -0.148894, -0.109862, -0.118474, -0.164323, 0.09231, 0.115619, 0.115619, 0.115619, 0.101002, 0.101002, 0.083744, 0.095589, 0.095589, 0.096398, 0.096398, 0.073941, 0.133682, 0.133682, 0.132385, 0.132385, 0.132385, 0.132385, 0.132385, 0.132385, 0.333417, 0.152315, 0.1359, 0.171228]"
CC(C)(C)Sc1nnc(C(C)(C)C)c(=O)n1N,"[-0.399819, 0.318005, -0.399819, -0.399819, -0.193551, 0.265377, -0.337928, -0.182986, 0.066039, 0.23512, -0.38675, -0.38675, -0.38675, 0.422305, -0.552882, 0.065517, -0.564402, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.113667, 0.113667, 0.113667, 0.113667, 0.113667, 0.113667, 0.113667, 0.113667, 0.113667, 0.33865, 0.33865]"
COc1cccc(OC)c1OCC(C)CC(=O)[O-],"[-0.131232, -0.209064, 0.176697, -0.268079, -0.05779, -0.268079, 0.176697, -0.209064, -0.131232, 0.01399, -0.296696, 0.039038, 0.077211, -0.363013, -0.324228, 0.756226, -0.860974, -0.842782, 0.106129, 0.106129, 0.106129, 0.125968, 0.110909, 0.125968, 0.106129, 0.106129, 0.106129, 0.063604, 0.063604, 0.053642, 0.107262, 0.107262, 0.107262, 0.110062, 0.110062]"
CC(C1CCCO1)n1c(N)nc2cc(Br)ccc12,"[-0.387884, 0.117869, 0.148619, -0.181031, -0.150939, 0.073844, -0.365258, -0.170869, 0.532796, -0.686765, -0.70467, 0.187799, -0.233545, 0.105846, -0.166632, -0.17364, -0.163118, 0.084737, 0.123659, 0.123659, 0.123659, 0.091891, 0.049324, 0.091237, 0.091237, 0.084154, 0.084154, 0.050764, 0.050764, 0.383437, 0.383437, 0.143062, 0.126836, 0.131567]"
O=C1CCc2cccc(I)c21,"[-0.580708, 0.505182, -0.261996, -0.165173, 0.129891, -0.161573, -0.029089, -0.141444, 0.071243, -0.091973, -0.134988, 0.133176, 0.133176, 0.106583, 0.106583, 0.130295, 0.120511, 0.130306]"
Clc1ccc(NS(=O)(=O)c2c3nsnc3ccc2C)cc1,"[-0.160139, 0.137269, -0.153445, -0.168404, 0.243192, -0.554297, 1.23911, -0.634898, -0.634898, -0.25276, 0.205425, -0.416251, 0.438045, -0.420546, 0.198635, -0.09486, -0.128043, 0.234607, -0.406068, -0.168404, -0.153445, 0.138869, 0.134036, 0.372912, 0.152283, 0.148532, 0.143546, 0.143546, 0.143546, 0.134036, 0.138869]"
CC1=C(C(=O)[O-])CC(=O)N1c1cc(Cl)ccc1Cl,"[-0.396342, 0.243941, -0.198956, 0.705086, -0.828566, -0.839478, -0.294402, 0.582567, -0.624605, -0.207728, 0.147242, -0.223219, 0.163766, -0.134386, -0.145418, -0.125478, 0.068116, -0.102291, 0.142354, 0.142354, 0.142354, 0.158813, 0.158813, 0.165976, 0.151623, 0.147863]"
CCc1nc(N)nc(N)c1Oc1cccc(C(O)c2ccccc2)c1,"[-0.314255, -0.132292, 0.251742, -0.656875, 0.623756, -0.71853, -0.669605, 0.427601, -0.636657, -0.058295, -0.22336, 0.268726, -0.237267, -0.055077, -0.18831, 0.058188, 0.183996, -0.626854, 0.027968, -0.146789, -0.092008, -0.108901, -0.092008, -0.146789, -0.264033, 0.104766, 0.104766, 0.104766, 0.088307, 0.088307, 0.380267, 0.380267, 0.377052, 0.377052, 0.123638, 0.110043, 0.111386, 0.071459, 0.420526, 0.114162, 0.107843, 0.105012, 0.107843, 0.114162, 0.134304]"
Cc1cccnc1NC(=O)c1ccc2nc(C)c(C)nc2c1,"[-0.367591, 0.043356, -0.097405, -0.156515, 0.094616, -0.453775, 0.34037, -0.433092, 0.591923, -0.639315, -0.033034, -0.100043, -0.144558, 0.170286, -0.42924, 0.271731, -0.407611, 0.269025, -0.40776, -0.426191, 0.176728, -0.176129, 0.130623, 0.133714, 0.124589, 0.128409, 0.127143, 0.092072, 0.343438, 0.129464, 0.128401, 0.132836, 0.142676, 0.142614, 0.133402, 0.141976, 0.143038, 0.13983]"
COc1cc(I)nc(Br)c1OC,"[-0.132692, -0.163728, 0.239606, -0.294164, 0.245046, -0.087017, -0.428459, 0.181585, -0.096735, 0.062231, -0.232233, -0.132279, 0.117204, 0.117204, 0.117204, 0.171574, 0.105218, 0.105218, 0.105218]"
Nc1c(OS(=O)(=O)c2ccccc2)c2ccccc2oc1=O,"[-0.650634, -0.00814, 0.201437, -0.338084, 1.203989, -0.566027, -0.566027, -0.133984, -0.065205, -0.086486, -0.037784, -0.086486, -0.065205, -0.102608, -0.099875, -0.113861, -0.06577, -0.207079, 0.245389, -0.25529, 0.56522, -0.622537, 0.342558, 0.342558, 0.140312, 0.131713, 0.122644, 0.131713, 0.140312, 0.118222, 0.116904, 0.116564, 0.151547]"
CCC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F,"[-0.305446, -0.22827, 0.565324, -0.554912, -0.352874, 0.216983, -0.57854, -0.00205, -0.133791, -0.084322, -0.098145, -0.081424, -0.133936, 0.339915, -0.196787, -0.199748, 0.313465, -0.202874, -0.199242, 0.108874, 0.101201, 0.097654, 0.104231, 0.133564, 0.142071, 0.136557, 0.43377, 0.120659, 0.111958, 0.110238, 0.109168, 0.116525, 0.090202]"
COC(=O)c1sccc1NC(=O)c1c(C)c(=O)on1C,"[-0.128632, -0.24873, 0.601596, -0.571527, -0.282477, 0.126548, -0.121361, -0.209844, 0.249249, -0.372208, 0.566211, -0.587417, -0.032463, -0.04348, -0.337466, 0.546095, -0.594651, -0.217118, 0.092341, -0.276991, 0.113878, 0.113878, 0.113878, 0.187398, 0.14129, 0.337935, 0.13839, 0.13839, 0.13839, 0.139632, 0.139632, 0.139632]"
Cc1cc(C)c2c(c1)C([NH3+])(C(=O)[O-])CCCS2,"[-0.373893, 0.170897, -0.218371, 0.133442, -0.363456, -0.038532, -0.011802, -0.20667, 0.13108, -0.462161, 0.653289, -0.770841, -0.765074, -0.187315, -0.109768, -0.109446, -0.214842, 0.119893, 0.119893, 0.119893, 0.118889, 0.116471, 0.116471, 0.116471, 0.123665, 0.391835, 0.391835, 0.391835, 0.10398, 0.10398, 0.091997, 0.091997, 0.112179, 0.112179]"
N#CC1c2ccccc2CCN1C(=O)c1ccccc1,"[-0.496266, 0.314263, 0.05989, -0.008085, -0.132196, -0.103201, -0.083701, -0.150073, 0.075628, -0.190897, -0.014732, -0.178616, 0.517469, -0.652095, -0.043922, -0.120521, -0.085699, -0.09325, -0.085699, -0.120521, 0.144668, 0.126613, 0.113462, 0.108942, 0.118772, 0.111672, 0.111672, 0.085139, 0.085139, 0.125212, 0.111579, 0.112563, 0.111579, 0.125212]"
COc1cc2c(c(N(C)c3ccccc3)c1OC)CC[NH2+]C2,"[-0.137356, -0.19026, 0.15954, -0.282666, 0.03261, -0.031518, 0.030534, -0.154092, -0.217138, 0.196497, -0.208892, -0.083087, -0.159669, -0.083087, -0.208892, 0.071093, -0.20343, -0.128064, -0.182346, 0.002361, -0.193582, -0.035784, 0.10829, 0.10829, 0.10829, 0.142164, 0.104804, 0.104804, 0.104804, 0.111936, 0.104232, 0.10262, 0.104232, 0.111936, 0.096082, 0.096082, 0.096082, 0.102724, 0.102724, 0.105522, 0.105522, 0.375165, 0.375165, 0.11788, 0.11788]"
O=C1C2=CCCC3(Oc4c5c(cccc5ccc4)O3)[C@@H]2[C@H](O)[C@@H](O)C1,"[-0.594095, 0.507058, -0.10006, -0.014343, -0.115573, -0.268451, 0.445091, -0.314605, 0.253038, -0.168494, 0.253038, -0.231126, -0.0669, -0.187264, 0.113238, -0.187264, -0.0669, -0.231126, -0.314605, -0.18283, 0.166712, -0.609563, 0.216992, -0.651132, -0.327482, 0.114828, 0.107992, 0.107992, 0.115391, 0.115391, 0.140948, 0.108702, 0.116608, 0.116608, 0.108702, 0.140948, 0.122071, 0.072275, 0.407973, 0.054818, 0.445085, 0.140158, 0.140158]"
S(C1=NC(=O)C(CC)C(O)=[NH+]1)CC(=O)NC1CCCCC1,"[0.065045, 0.403403, -0.537575, 0.626485, -0.557728, -0.252242, -0.064501, -0.336405, 0.637566, -0.409822, -0.378623, -0.303388, 0.600332, -0.673262, -0.419322, 0.190269, -0.185272, -0.120397, -0.127184, -0.118641, -0.189429, 0.230184, 0.094249, 0.093031, 0.103586, 0.11187, 0.11221, 0.512193, 0.414869, 0.166732, 0.179078, 0.354857, 0.0585, 0.075964, 0.078793, 0.06612, 0.069964, 0.065337, 0.07059, 0.068564, 0.065392, 0.08127, 0.077342]"
S1c2c(cccc2)C(=[NH+]OC(=O)c2ccc(F)cc2)CC1,"[-0.086945, 0.062848, -0.065476, -0.096359, -0.099201, -0.035826, -0.13572, 0.33127, -0.084103, -0.153215, 0.559034, -0.488351, -0.107853, -0.03678, -0.229642, 0.337102, -0.155836, -0.225267, -0.042276, -0.23114, -0.129941, 0.147749, 0.125909, 0.128429, 0.13608, 0.367922, 0.134571, 0.168092, 0.16822, 0.129276, 0.18023, 0.155655, 0.154053, 0.117493]"
CC(Sc1c[nH]nn1)c1ncc(C(C)(C)C)o1,"[-0.35215, -0.01303, -0.10526, 0.093611, -0.081956, -0.073993, -0.180739, -0.323721, 0.362196, -0.504889, -0.102566, 0.1633, 0.213185, -0.382593, -0.382593, -0.382593, -0.183202, 0.125475, 0.125475, 0.125475, 0.118033, 0.180176, 0.379064, 0.151971, 0.114592, 0.114592, 0.114592, 0.114592, 0.114592, 0.114592, 0.114592, 0.114592, 0.114592]"
O=C([O-])Cc1nc(CCOc2ccccc2)oc1O,"[-0.840595, 0.749389, -0.847468, -0.296028, 0.029101, -0.559979, 0.409563, -0.264486, 0.077575, -0.280193, 0.263912, -0.239027, -0.072928, -0.144686, -0.072928, -0.239027, -0.271638, 0.371089, -0.510455, 0.123971, 0.123971, 0.132553, 0.132553, 0.076817, 0.076817, 0.13036, 0.108998, 0.102726, 0.108998, 0.13036, 0.490681]"
S(=O)(=O)(n1c(C2CC2)cc(C[NH2+]C)c1)c1ccccc1,"[1.152853, -0.576102, -0.566514, -0.211538, 0.153032, -0.076438, -0.216266, -0.228082, -0.297074, -0.003334, -0.02569, -0.134676, -0.206756, -0.105347, -0.129807, -0.073892, -0.08501, -0.049864, -0.084706, -0.067022, 0.098019, 0.117738, 0.116647, 0.111437, 0.11179, 0.15294, 0.119734, 0.111717, 0.350601, 0.356895, 0.130972, 0.133295, 0.132526, 0.141468, 0.133358, 0.128272, 0.121951, 0.127732, 0.135144]"
O=C([O-])CNc1c(C(=O)c2ccccc2)oc2ccccc12,"[-0.834407, 0.7233, -0.782771, -0.140454, -0.25972, 0.17525, -0.064927, 0.358187, -0.621926, -0.014569, -0.116265, -0.097878, -0.089173, -0.097878, -0.116265, -0.209525, 0.236641, -0.205897, -0.064805, -0.128038, -0.096006, -0.101372, 0.114029, 0.114029, 0.271552, 0.11353, 0.109433, 0.107727, 0.109433, 0.11353, 0.14513, 0.115919, 0.114805, 0.119383]"
IC#CCOc1cncnc1,"[0.161148, -0.227314, -0.047698, 0.091333, -0.241667, 0.181161, 0.00807, -0.401508, 0.235361, -0.411754, 0.05292, 0.121121, 0.121121, 0.131541, 0.094623, 0.131541]"
CC(c1ccccc1)n1nnc(C[NH3+])c1-c1cccs1,"[-0.376316, 0.109137, 0.036777, -0.136957, -0.088379, -0.105211, -0.088379, -0.136957, 0.095104, -0.152077, -0.331746, 0.063822, 0.006371, -0.427396, 0.035367, -0.047068, -0.134749, -0.108966, -0.177928, 0.078323, 0.125614, 0.125614, 0.125614, 0.083028, 0.108608, 0.107896, 0.107583, 0.107896, 0.108608, 0.129405, 0.129405, 0.394627, 0.394627, 0.394627, 0.144283, 0.131717, 0.168075]"
CNC1=Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1,"[-0.155374, -0.331601, 0.573945, -0.619144, 0.318174, -0.256337, 0.21016, -0.113353, -0.26489, 0.201289, -0.09048, -0.318602, 1.283301, -0.648923, -0.648923, -0.564947, 0.104597, 0.104597, 0.104597, 0.359958, 0.156761, 0.17338, 0.421814]"
S(=O)(=O)(N=C(N)CCSCc1noc(NC(=[NH2+])N)n1)N,"[1.395575, -0.685896, -0.635734, -0.743224, 0.577678, -0.632506, -0.245653, -0.130821, -0.129054, -0.235445, 0.387224, -0.314392, -0.114952, 0.570904, -0.474024, 0.714028, -0.669532, -0.66969, -0.578984, -0.799824, 0.3902, 0.392173, 0.128077, 0.127989, 0.132858, 0.100836, 0.130973, 0.18115, 0.418941, 0.331754, 0.434335, 0.424341, 0.425087, 0.414361, 0.381247]"
CC(C[NH3+])N(C)c1ccccc1Oc1ccccc1,"[-0.394443, 0.128699, -0.006594, -0.430643, -0.234932, -0.228222, 0.082697, -0.155345, -0.103884, -0.082938, -0.191007, 0.176447, -0.245913, 0.262494, -0.228249, -0.068321, -0.142247, -0.068321, -0.228249, 0.122375, 0.122375, 0.122375, 0.053254, 0.097994, 0.097994, 0.394058, 0.394058, 0.394058, 0.100286, 0.100286, 0.100286, 0.116116, 0.108705, 0.112885, 0.136238, 0.131637, 0.1083, 0.10575, 0.1083, 0.131637]"
OCC1(C[NH2+]Cc2cccnc2)CC(O)C(O)C1,"[-0.628827, 0.057037, 0.099676, -0.073834, -0.187995, -0.049237, 0.020837, -0.078304, -0.140742, 0.108281, -0.42088, 0.06164, -0.266556, 0.201025, -0.620768, 0.201025, -0.620768, -0.266556, 0.34662, 0.066007, 0.066007, 0.124959, 0.124959, 0.343412, 0.343412, 0.134144, 0.134144, 0.140832, 0.132831, 0.09616, 0.108069, 0.111815, 0.111815, 0.054183, 0.443881, 0.054183, 0.443881, 0.111815, 0.111815]"
C#CC1(C)CC(C(=O)[O-])N(C(=O)OC(C)(C)C)C1,"[-0.414719, -0.031355, 0.21479, -0.384333, -0.19942, 0.019712, 0.666355, -0.839563, -0.76982, -0.265093, 0.701405, -0.675092, -0.359296, 0.455565, -0.433442, -0.433442, -0.433442, -0.062901, 0.275769, 0.122721, 0.122721, 0.122721, 0.10622, 0.10622, 0.078018, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.086023, 0.086023]"
Cc1sc(C)c(C[NH+]2CCCCC2)c1C[NH+]1CCCCC1,"[-0.371804, 0.05283, 0.02108, 0.05283, -0.371804, -0.079271, -0.089346, 0.001156, -0.048767, -0.155487, -0.130744, -0.155487, -0.048767, -0.079271, -0.089346, 0.001156, -0.048767, -0.155487, -0.130744, -0.155487, -0.048767, 0.140575, 0.140575, 0.140575, 0.140575, 0.140575, 0.140575, 0.137609, 0.137609, 0.277508, 0.122257, 0.122257, 0.097554, 0.097554, 0.080726, 0.080726, 0.097554, 0.097554, 0.122257, 0.122257, 0.137609, 0.137609, 0.277508, 0.122257, 0.122257, 0.097554, 0.097554, 0.080726, 0.080726, 0.097554, 0.097554, 0.122257, 0.122257]"
Cn1ncnc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1,"[-0.241399, 0.1396, -0.422089, 0.181854, -0.569168, 0.431931, -0.592753, 1.192311, -0.585532, -0.585532, -0.071568, -0.079421, -0.070186, 0.014981, 0.305634, -0.450332, 0.139141, -0.072615, -0.126716, 0.134689, 0.134689, 0.134689, 0.144306, 0.402779, 0.155664, 0.175535, 0.179508]"
COC(=O)c1ccc(Cl)cc1OCCC(C)(C)O,"[-0.127718, -0.256485, 0.63574, -0.606456, -0.201009, -0.05887, -0.197383, 0.193539, -0.132446, -0.297198, 0.281127, -0.255642, 0.075791, -0.280271, 0.452506, -0.432625, -0.432625, -0.678842, 0.115795, 0.115795, 0.115795, 0.135678, 0.13964, 0.160852, 0.082753, 0.082753, 0.098168, 0.098168, 0.123502, 0.123502, 0.123502, 0.123502, 0.123502, 0.123502, 0.43246]"
N#Cc1c(C2CCCO2)nn(-c2ncccn2)c1N,"[-0.601026, 0.384645, -0.272296, 0.167738, 0.171943, -0.188404, -0.162963, 0.07044, -0.366549, -0.402497, -0.014603, 0.476737, -0.406039, 0.163682, -0.212057, 0.180722, -0.485444, 0.392891, -0.604568, 0.060531, 0.097341, 0.097341, 0.094839, 0.094839, 0.062013, 0.062013, 0.119043, 0.151274, 0.119043, 0.374684, 0.374684]"
S(=O)(=O)([C@@H]([C@H](OCn1c(C=NO)[n+](CC)cc1)C)C)C,"[1.225486, -0.705351, -0.68847, -0.168424, 0.224502, -0.294913, 0.130933, -0.012144, 0.206635, -0.069631, -0.087579, -0.40018, 0.032932, 0.013182, -0.356039, -0.085786, -0.068958, -0.404466, -0.350505, -0.556639, 0.129913, 0.073947, 0.141164, 0.102903, 0.169591, 0.459302, 0.090346, 0.124018, 0.120469, 0.131869, 0.114149, 0.191984, 0.158271, 0.132147, 0.12688, 0.119214, 0.129476, 0.133161, 0.123003, 0.204864, 0.218814, 0.219931]"
Oc1c2c(ccc1)C(C)(C)[C@@H]([NH+](CCC)CCC)CC2,"[-0.55849, 0.286773, -0.071323, 0.024976, -0.19559, -0.081101, -0.264891, 0.16268, -0.398584, -0.402894, 0.050733, -0.046869, -0.053801, -0.108321, -0.316513, -0.041655, -0.109568, -0.318867, -0.184673, -0.147693, 0.4603, 0.1074, 0.105376, 0.137527, 0.124767, 0.121371, 0.12217, 0.129434, 0.120049, 0.131637, 0.103176, 0.294207, 0.122356, 0.090513, 0.085788, 0.088714, 0.107519, 0.105216, 0.107259, 0.111446, 0.107064, 0.095525, 0.084653, 0.105213, 0.105571, 0.110333, 0.102561, 0.098691, 0.092288, 0.097549]"
S=c1[nH]nc(CC[C@@H]2C(=O)O[C@H](COCCC)C2)[nH]1,"[-0.782767, 0.416813, -0.147665, -0.382871, 0.363957, -0.209917, -0.128214, -0.109495, 0.638187, -0.625149, -0.334151, 0.187878, -0.006959, -0.324227, 0.058862, -0.108003, -0.322722, -0.224121, -0.337404, 0.393076, 0.126491, 0.126491, 0.092358, 0.092358, 0.131641, 0.074693, 0.077571, 0.077571, 0.054082, 0.054082, 0.074382, 0.074382, 0.098539, 0.098539, 0.098539, 0.115151, 0.115151, 0.402874]"
CC(=O)Nc1ccc(C(=O)N2CC(C)CC(C)C2)o1,"[-0.495841, 0.693091, -0.686738, -0.44532, 0.390155, -0.32482, -0.154554, 0.051042, 0.456768, -0.701711, -0.137788, -0.063632, 0.067876, -0.363521, -0.201115, 0.068474, -0.361758, -0.053752, -0.212405, 0.17283, 0.159618, 0.17325, 0.3884, 0.17265, 0.164665, 0.07621, 0.083661, 0.056383, 0.105886, 0.107664, 0.11114, 0.079517, 0.079795, 0.05514, 0.104639, 0.110443, 0.106298, 0.079106, 0.088254]"
CC(C)(C)c1cn2c(CCC(=O)[O-])csc2n1,"[-0.376791, 0.222536, -0.376791, -0.376791, 0.143174, -0.19276, -0.01268, 0.176269, -0.150971, -0.270013, 0.747792, -0.870485, -0.819814, -0.297732, 0.053989, 0.208341, -0.563787, 0.108475, 0.108475, 0.108475, 0.108475, 0.108475, 0.108475, 0.108475, 0.108475, 0.108475, 0.150074, 0.103595, 0.103595, 0.116705, 0.116705, 0.189558]"
Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)Nc2c(F)cccc2F)c1,"[-0.371305, 0.128264, -0.080419, -0.199549, 0.692624, -0.737272, -0.784916, 0.356787, -0.515018, -0.261758, 1.237809, -0.647785, -0.647785, -0.532517, 0.01381, 0.231826, -0.138436, -0.251009, -0.040032, -0.251009, 0.231826, -0.138436, -0.106375, 0.12232, 0.12232, 0.12232, 0.121998, 0.401181, 0.36264, 0.150781, 0.123273, 0.150781, 0.13306]"
Cc1nn(C)c(N(C)C(C)c2cccs2)c1N,"[-0.366204, 0.15013, -0.525292, 0.157559, -0.242358, 0.068889, -0.189439, -0.223502, 0.139091, -0.387903, -0.01011, -0.18342, -0.125195, -0.208202, 0.046453, 0.050775, -0.68262, 0.125803, 0.125803, 0.125803, 0.124845, 0.124845, 0.124845, 0.100219, 0.100219, 0.100219, 0.055343, 0.120753, 0.120753, 0.120753, 0.131057, 0.127304, 0.158402, 0.32219, 0.32219]"
CC(c1cccc(N)c1)N(C)S(=O)(=O)C(F)F,"[-0.382495, 0.140069, 0.065663, -0.203991, -0.07955, -0.241674, 0.304812, -0.726457, -0.281766, -0.285122, -0.226335, 1.03889, -0.583254, -0.586027, 0.264001, -0.16786, -0.170866, 0.124068, 0.124068, 0.124068, 0.070629, 0.106347, 0.107633, 0.122358, 0.348035, 0.348035, 0.127009, 0.122574, 0.122574, 0.122574, 0.151995]"
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)[NH2+]C2,"[-0.434766, 0.388113, -0.558176, -0.06205, 0.061732, -0.118205, 0.129761, -0.131847, -0.131021, 0.159601, -0.126348, -0.176633, -0.014469, 0.08734, -0.091218, -0.120713, -0.107279, -0.05944, -0.225657, 0.258283, -0.149464, -0.207608, -0.062088, 0.151722, 0.151722, 0.151722, 0.141868, 0.146401, 0.147447, 0.136112, 0.111066, 0.145426, 0.11427, 0.120251, 0.153615, 0.361905, 0.361905, 0.14836, 0.14836]"
[O-][N+](=O)c1ccc([C]2[N]c3nc4n(c3C(=O)[C@H](C)N2)cccc4)cc1,"[-0.4215, 0.597073, -0.423584, 0.049939, -0.09845, -0.106062, 0.028053, 0.409641, -0.577593, 0.362453, -0.637545, 0.335203, 0.035452, -0.160717, 0.395812, -0.54372, 0.117431, -0.37984, -0.344502, 0.024167, -0.165642, -0.043638, -0.205047, -0.106062, -0.09845, 0.145115, 0.142932, 0.083781, 0.12831, 0.12831, 0.12831, 0.34782, 0.132, 0.141753, 0.131405, 0.159347, 0.142932, 0.145115]"
O=[N+]([O-])c1c(NC(=O)NOC(C(=O)OC)(C)C)cccc1,"[-0.416874, 0.600014, -0.431618, -0.041013, 0.240195, -0.448093, 0.684898, -0.654742, -0.299512, -0.230467, 0.24498, 0.566388, -0.588993, -0.22465, -0.133726, -0.422092, -0.422092, -0.189745, -0.028618, -0.106191, -0.098155, 0.345239, 0.352172, 0.117073, 0.117073, 0.117073, 0.137607, 0.137607, 0.137607, 0.137607, 0.137607, 0.137607, 0.127979, 0.131382, 0.129611, 0.13686]"
O=C1N(CC2CC2)C(c2cscn2)[NH2+]C12CCCC2,"[-0.601779, 0.458777, -0.188826, -0.021825, -0.037478, -0.237352, -0.237352, 0.196148, 0.123412, -0.236935, 0.14584, 0.021694, -0.390252, -0.300606, 0.163737, -0.196896, -0.109345, -0.109345, -0.196896, 0.100876, 0.100876, 0.091041, 0.113339, 0.113339, 0.113339, 0.113339, 0.14083, 0.19154, 0.171159, 0.3807, 0.3807, 0.110128, 0.110128, 0.075922, 0.075922, 0.075922, 0.075922, 0.110128, 0.110128]"
CCOC(=O)C1C(=O)CCN(Cc2ccccc2)C1=O,"[-0.364872, 0.124202, -0.281915, 0.649502, -0.608097, -0.395774, 0.564745, -0.52749, -0.305372, -0.016648, -0.144205, -0.068695, 0.070888, -0.148241, -0.09276, -0.107209, -0.09276, -0.148241, 0.536993, -0.640233, 0.120543, 0.120543, 0.120543, 0.075593, 0.075593, 0.233539, 0.151424, 0.151424, 0.102048, 0.102048, 0.100681, 0.100681, 0.108241, 0.108574, 0.107899, 0.108574, 0.108241]"
CC(C)c1ccc(C([NH3+])c2cccs2)c(=O)n1C(C)C,"[-0.357834, 0.044499, -0.357834, 0.216872, -0.250038, -0.028406, -0.172206, 0.16224, -0.462428, -0.045027, -0.178725, -0.115966, -0.19411, 0.062502, 0.464401, -0.671056, -0.125575, 0.209461, -0.396271, -0.396271, 0.11306, 0.11306, 0.11306, 0.068551, 0.11306, 0.11306, 0.11306, 0.139295, 0.130606, 0.106723, 0.398802, 0.398802, 0.398802, 0.153906, 0.132876, 0.165839, 0.069257, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991]"
CC(C)Cn1ncc(-c2nc(C3CCCCC[NH2+]3)no2)c1C(F)F,"[-0.365236, 0.109913, -0.365236, -0.103872, 0.187339, -0.326147, 0.013052, -0.152997, 0.411529, -0.500584, 0.297349, 0.104711, -0.187953, -0.12258, -0.134054, -0.15612, 0.004696, -0.231821, -0.305036, -0.079652, -0.019467, 0.397059, -0.214365, -0.214365, 0.107446, 0.107446, 0.107446, 0.052443, 0.107446, 0.107446, 0.107446, 0.106953, 0.106953, 0.155119, 0.138218, 0.108895, 0.108895, 0.076967, 0.076967, 0.075615, 0.075615, 0.097376, 0.097376, 0.109447, 0.109447, 0.362564, 0.362564, 0.087751]"
CCC(C)(C(=O)[O-])C1CS(=O)(=O)c2ccccc21,"[-0.322197, -0.111795, 0.029718, -0.369286, 0.669178, -0.807232, -0.810518, -0.018548, -0.360304, 1.173364, -0.679766, -0.679766, -0.168225, -0.068931, -0.095234, -0.056057, -0.132801, 0.083494, 0.106161, 0.106161, 0.106161, 0.075329, 0.075329, 0.110356, 0.110356, 0.110356, 0.09114, 0.169247, 0.169247, 0.132442, 0.121804, 0.121861, 0.118956]"
S=C1NC(=O)C(C(=CC)CC)(CCC)C(=O)N1,"[-0.582313, 0.483947, -0.418931, 0.579285, -0.536, -0.138187, 0.036748, -0.096858, -0.316329, -0.1116, -0.320443, -0.154571, -0.077093, -0.326375, 0.576305, -0.530228, -0.41893, 0.396685, 0.09902, 0.117334, 0.117663, 0.114167, 0.079214, 0.083624, 0.103458, 0.101916, 0.107677, 0.093522, 0.100507, 0.061652, 0.074278, 0.096099, 0.10356, 0.104698, 0.3965]"
S(=O)(=O)(N[C@@H](C(=O)OC=C)Cc1ccccc1)c1ccc(C)cc1,"[1.213265, -0.634098, -0.644858, -0.57606, 0.044082, 0.584535, -0.561889, -0.244121, 0.132532, -0.38858, -0.213187, 0.099719, -0.154167, -0.094775, -0.108115, -0.090387, -0.151965, -0.142651, -0.071162, -0.154017, 0.192813, -0.38341, -0.150212, -0.070657, 0.378034, 0.100852, 0.108323, 0.163042, 0.158973, 0.110393, 0.111269, 0.107965, 0.10551, 0.104987, 0.10535, 0.115915, 0.125962, 0.129123, 0.126373, 0.126053, 0.130265, 0.130857, 0.12812]"
[O-][N+](=O)c1oc2c(c3c(cc2)cccc3)c1CCO,"[-0.428391, 0.574844, -0.460242, 0.101083, -0.189066, 0.249176, -0.107529, 0.062834, 0.04446, -0.086518, -0.193441, -0.133195, -0.097166, -0.078985, -0.138097, 0.051416, -0.196503, 0.141972, -0.630818, 0.13264, 0.158702, 0.120293, 0.114831, 0.115478, 0.107468, 0.106961, 0.112267, 0.049321, 0.055025, 0.44118]"
CSc1cncc(OC2CC2)c1OC(C)(C)C,"[-0.33912, -0.105248, -0.082994, 0.055658, -0.423744, -0.017595, 0.110187, -0.207271, 0.154192, -0.264443, -0.264443, 0.188206, -0.294665, 0.450171, -0.431897, -0.431897, -0.431897, 0.138996, 0.138996, 0.138996, 0.091786, 0.109273, 0.080855, 0.128965, 0.128965, 0.128965, 0.128965, 0.124671, 0.124671, 0.124671, 0.124671, 0.124671, 0.124671, 0.124671, 0.124671, 0.124671]"
CCOc1ccccc1C(C)OC(=O)c1cnc(C2CCCO2)s1,"[-0.374076, 0.120456, -0.275293, 0.227145, -0.238964, -0.074297, -0.142474, -0.111357, -0.083184, 0.238734, -0.403741, -0.297385, 0.628403, -0.606562, -0.195465, 0.084448, -0.405945, 0.159052, 0.162209, -0.173824, -0.151034, 0.080688, -0.357416, 0.096539, 0.117472, 0.117472, 0.117472, 0.066678, 0.066678, 0.129195, 0.110108, 0.107228, 0.112904, 0.053796, 0.128664, 0.128664, 0.128664, 0.13621, 0.086613, 0.095962, 0.095962, 0.089578, 0.089578, 0.057224, 0.057224]"
S(P([O-])([O-])=O)CC[NH2+]CCC1=NCCN1,"[-0.493881, 1.3574, -0.965359, -0.965359, -0.977041, -0.11103, 0.004841, -0.178003, 0.007761, -0.250538, 0.408185, -0.531887, 0.011702, 0.005582, -0.433928, 0.103553, 0.103553, 0.098641, 0.098641, 0.308448, 0.308448, 0.10756, 0.10756, 0.135069, 0.135069, 0.074248, 0.074248, 0.069505, 0.069505, 0.317505]"
Cc1cc(Cl)c2cc(Cl)cc(C(C)O)c2n1,"[-0.409686, 0.352994, -0.266138, 0.155329, -0.095373, -0.012729, -0.205801, 0.164217, -0.129185, -0.182255, 0.004065, 0.284017, -0.403411, -0.644722, 0.168541, -0.428404, 0.134391, 0.134391, 0.134391, 0.160306, 0.130839, 0.127572, 0.030207, 0.119615, 0.119615, 0.119615, 0.437596]"
Cc1cccc(C(Sc2cnn(C)c2)C(C)[NH3+])c1,"[-0.371046, 0.16989, -0.164473, -0.083562, -0.160495, 0.075462, -0.087314, -0.160354, -0.063323, -0.022506, -0.428188, 0.2447, -0.265475, -0.096582, 0.234653, -0.409611, -0.488513, -0.208459, 0.117625, 0.117625, 0.117625, 0.1096, 0.103532, 0.107434, 0.113628, 0.140258, 0.134107, 0.134107, 0.134107, 0.155954, 0.086328, 0.130105, 0.130105, 0.130105, 0.402515, 0.402515, 0.402515, 0.115408]"
COC(CNS(=O)(=O)c1cncc(N)c1)OC,"[-0.127421, -0.309847, 0.325543, -0.074239, -0.532309, 1.225469, -0.653016, -0.637202, -0.138413, 0.052266, -0.374731, 0.001724, 0.278291, -0.702722, -0.157861, -0.338667, -0.128125, 0.099166, 0.099166, 0.099166, 0.044386, 0.091148, 0.091148, 0.345354, 0.108031, 0.117493, 0.371962, 0.371962, 0.154782, 0.099166, 0.099166, 0.099166]"
O=C(NC1CC1)c1nnn2c1COC(c1ccc(Cl)cc1)C2,"[-0.672801, 0.539349, -0.394403, 0.152762, -0.261147, -0.261147, -0.058745, -0.260816, -0.19325, 0.144168, 0.088485, 0.003498, -0.312289, 0.140971, 0.028643, -0.115683, -0.158275, 0.152473, -0.152682, -0.158275, -0.115683, -0.129212, 0.339319, 0.080858, 0.12315, 0.12315, 0.12315, 0.12315, 0.110454, 0.110454, 0.077213, 0.125304, 0.137982, 0.137982, 0.125304, 0.128295, 0.128295]"
Cc1c(Br)c(CO)c(C)n1CC(F)(F)F,"[-0.379045, 0.122698, -0.108576, -0.105936, -0.14781, 0.136289, -0.634206, 0.133607, -0.385926, -0.033696, -0.253721, 0.770681, -0.254661, -0.254661, -0.254661, 0.127883, 0.127883, 0.127883, 0.051182, 0.051182, 0.429002, 0.128799, 0.128799, 0.128799, 0.174104, 0.174104]"
O=c1oc2c(c(OCC3OC3)cc(OCC3OC3)c2)c(C)c1,"[-0.681938, 0.638553, -0.264786, 0.314569, -0.221658, 0.289955, -0.20363, 0.008706, 0.10649, -0.362657, -0.07812, -0.395248, 0.341783, -0.236862, 0.013072, 0.10942, -0.363621, -0.077858, -0.401968, 0.279936, -0.387573, -0.404387, 0.099677, 0.095917, 0.103799, 0.121748, 0.118028, 0.162482, 0.099301, 0.095532, 0.097851, 0.118808, 0.122186, 0.169717, 0.124017, 0.141643, 0.13965, 0.167466]"
C[NH+]1CCC(O)(C(O)(c2ccccc2)c2ccccc2)CC1,"[-0.254488, 0.068979, -0.032919, -0.250271, 0.291109, -0.613707, 0.183925, -0.581131, 0.016672, -0.137935, -0.096381, -0.105481, -0.096381, -0.137935, 0.016672, -0.137935, -0.096381, -0.105481, -0.096381, -0.137935, -0.250271, -0.032919, 0.14106, 0.14106, 0.14106, 0.333105, 0.111923, 0.111923, 0.114968, 0.114968, 0.414272, 0.427757, 0.111896, 0.106467, 0.103619, 0.106467, 0.111896, 0.111896, 0.106467, 0.103619, 0.106467, 0.111896, 0.114968, 0.114968, 0.111923, 0.111923]"
Cn1nc(C2CC2)c(I)c1C#N,"[-0.26786, 0.231142, -0.370479, 0.164318, -0.043019, -0.218618, -0.218618, -0.136501, 0.017031, 0.011326, 0.292673, -0.453047, 0.145496, 0.145496, 0.145496, 0.102097, 0.113267, 0.113267, 0.113267, 0.113267]"
Nc1c(Br)cc(Br)nc1C(=O)[O-],"[-0.619928, 0.227659, 0.033219, -0.080103, -0.202263, 0.237668, -0.157595, -0.398677, 0.012313, 0.669665, -0.818881, -0.770609, 0.348197, 0.348197, 0.171137]"
Cn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)n(N)c(=O)c12,"[-0.197453, -0.105755, 0.570849, -0.611954, -0.264377, 0.262728, -0.37711, 0.128497, 0.068019, -0.652447, 0.128497, -0.613801, 0.117449, -0.603037, 0.327645, -0.602962, 0.548655, -0.658943, -0.047886, -0.540331, 0.452887, -0.659526, -0.19544, 0.116987, 0.116987, 0.116987, 0.079453, 0.065658, 0.067068, 0.067068, 0.454384, 0.065658, 0.441593, 0.079591, 0.427071, 0.387726, 0.387726, 0.325921, 0.325921]"
NC(=O)c1nc2c(s1)CCN(C(=O)c1cccnc1)CC2,"[-0.65864, 0.601963, -0.712554, 0.023892, -0.380288, 0.16947, -0.028244, 0.079974, -0.170685, -0.02785, -0.143321, 0.495838, -0.675183, -0.084517, -0.057915, -0.132282, 0.111792, -0.408582, 0.085157, -0.010698, -0.20159, 0.391653, 0.391653, 0.123068, 0.123068, 0.094435, 0.094435, 0.144758, 0.13645, 0.096589, 0.10866, 0.091245, 0.091245, 0.118502, 0.118502]"
CN(C)C(=O)c1c(O)cccc1NS(C)(=O)=O,"[-0.224818, -0.03851, -0.224818, 0.508288, -0.681001, -0.291018, 0.33874, -0.522277, -0.290992, -0.033589, -0.259264, 0.277291, -0.54795, 1.338056, -0.571754, -0.653475, -0.653475, 0.11292, 0.11292, 0.11292, 0.11292, 0.11292, 0.11292, 0.463185, 0.143228, 0.115698, 0.119589, 0.340603, 0.22358, 0.22358, 0.22358]"
COC(=O)C1c2ccsc2CCN1C(=O)c1ccccc1SC,"[-0.130069, -0.248502, 0.585136, -0.56722, -0.027992, -0.016656, -0.156339, -0.190918, 0.057513, 0.000599, -0.164565, -0.007812, -0.176165, 0.492013, -0.649381, -0.07623, -0.110826, -0.085564, -0.083021, -0.128794, 0.034906, -0.085943, -0.347738, 0.115522, 0.115522, 0.115522, 0.115949, 0.140716, 0.16507, 0.112611, 0.112611, 0.083517, 0.083517, 0.130391, 0.116182, 0.117597, 0.12866, 0.143394, 0.143394, 0.143394]"
O=C1CCC2(C(F)(F)F)Nc3cccc4cccc(c34)N12,"[-0.59741, 0.589378, -0.265572, -0.195589, 0.179944, 0.659424, -0.2348, -0.2348, -0.2348, -0.449518, 0.215822, -0.228573, -0.074679, -0.178993, 0.096284, -0.178993, -0.079453, -0.189482, 0.169843, -0.110966, -0.253028, 0.146222, 0.146222, 0.125768, 0.125768, 0.346218, 0.134277, 0.106959, 0.11323, 0.11323, 0.111028, 0.127039]"
O(OC[NH+](Cc1ccccc1)Cc1occc1)C(C)(C)C,"[-0.213076, -0.142605, 0.085992, -0.027259, -0.103508, 0.062281, -0.142794, -0.088123, -0.094737, -0.085148, -0.150997, -0.132076, 0.169682, -0.168271, 0.03023, -0.190875, -0.232787, 0.403804, -0.418393, -0.443475, -0.431075, 0.165566, 0.123114, 0.249365, 0.137274, 0.151163, 0.125313, 0.110562, 0.111848, 0.112577, 0.119226, 0.173484, 0.134648, 0.13756, 0.154496, 0.163075, 0.117078, 0.125665, 0.137809, 0.122495, 0.11247, 0.145457, 0.122898, 0.134704, 0.125364]"
O=C1N([C@@H](c2oc3c(n2)cccc3)C)C(=O)c2c1cccc2,"[-0.525052, 0.525401, -0.268348, 0.10747, 0.375217, -0.212891, 0.179308, 0.136084, -0.514698, -0.151932, -0.107593, -0.089377, -0.190027, -0.376269, 0.525401, -0.525052, -0.076795, -0.076795, -0.069407, -0.067124, -0.067124, -0.069407, 0.115583, 0.133379, 0.111703, 0.115514, 0.146824, 0.132506, 0.132506, 0.132506, 0.135205, 0.124037, 0.124037, 0.135205]"
CC(C)(CO)COc1cccc(Br)c1,"[-0.3794, 0.166296, -0.379004, 0.076609, -0.614823, 0.004981, -0.236287, 0.279816, -0.226864, -0.049675, -0.190663, 0.144139, -0.14986, -0.295649, 0.106967, 0.107376, 0.112164, 0.106481, 0.107733, 0.110893, 0.049684, 0.049627, 0.432068, 0.073056, 0.072277, 0.135716, 0.114897, 0.128345, 0.143096]"
s1c2c(nc1C1=C(N)N(c3c(OC)cccc3)CC1=O)cccc2,"[-0.049346, -0.00804, 0.186831, -0.483434, 0.268031, -0.369504, 0.43255, -0.604784, -0.162793, 0.065273, 0.188614, -0.207263, -0.133319, -0.232055, -0.075012, -0.124951, -0.159471, -0.160062, 0.46175, -0.655745, -0.164427, -0.099305, -0.099693, -0.131095, 0.38185, 0.38185, 0.108587, 0.108587, 0.108587, 0.132982, 0.113762, 0.111365, 0.129881, 0.129983, 0.129983, 0.12756, 0.112454, 0.113586, 0.126235]"
Cc1nn2c(=O)c(-c3cccs3)n[nH]c2c1CC(=O)[O-],"[-0.38681, 0.2597, -0.449052, 0.026529, 0.451859, -0.583105, 0.007865, -0.029635, -0.153474, -0.117493, -0.191038, 0.070749, -0.164383, -0.113475, 0.190068, -0.121133, -0.271986, 0.731772, -0.824021, -0.758935, 0.141715, 0.141715, 0.141715, 0.12807, 0.13358, 0.165026, 0.327787, 0.123195, 0.123195]"
s1c(-c2c(=O)n(C)[nH]c2NC(=O)C)nnc1C,"[0.01358, 0.211687, -0.325021, 0.467762, -0.636794, -0.026153, -0.240258, -0.282079, 0.389371, -0.459976, 0.69041, -0.656197, -0.498722, -0.303918, -0.340743, 0.264344, -0.39985, 0.125844, 0.125844, 0.125844, 0.383378, 0.407609, 0.167779, 0.167779, 0.167779, 0.153567, 0.153567, 0.153567]"
Clc1ncc(OC[C@H]2[NH2+]CC2)cc1-[n+]1c(F)ccnc1,"[-0.083544, 0.203268, -0.340753, -0.002378, 0.245086, -0.214815, -0.017746, 0.154923, -0.234199, 0.014504, -0.223464, -0.196079, 0.061863, -0.06123, 0.471747, -0.089549, -0.271658, 0.233431, -0.335597, 0.2381, 0.14389, 0.111493, 0.106173, 0.100869, 0.363671, 0.379419, 0.115132, 0.113011, 0.111561, 0.109408, 0.205488, 0.240243, 0.163474, 0.184259]"
Cc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1,"[-0.40363, 0.288891, -0.481929, 0.252702, -0.131521, -0.114881, 0.087672, -0.060574, -0.165492, 0.221634, 0.068342, -0.234972, 0.318998, -0.156202, -0.246038, 0.073176, 0.327759, -0.504269, -0.166175, -0.408535, 0.07849, -0.244973, 0.067654, 0.150761, 0.150761, 0.150761, 0.136991, 0.142161, 0.160224, 0.186994, 0.151305, 0.10644, 0.197473]"
s1c(N)nc(-c2oc(P([O-])([O-])=O)cc2)c1CC(F)(F)F,"[-0.19205, 0.385582, -0.650245, -0.402344, 0.120487, 0.104948, -0.099978, 0.056349, 1.242535, -0.911542, -0.921584, -0.896782, -0.220232, -0.258914, -0.096594, -0.333296, 0.797302, -0.260836, -0.277578, -0.257712, 0.328269, 0.304236, 0.121891, 0.084414, 0.117333, 0.116341]"
OC1C([NH2+]C2CC=CC2)c2ccccc2C12CC[NH2+]CC2,"[-0.593795, 0.152708, 0.027586, -0.254947, 0.18278, -0.193508, -0.116306, -0.116306, -0.193508, -0.008736, -0.127925, -0.098283, -0.090261, -0.14209, 0.01686, 0.044863, -0.211488, 0.003659, -0.209448, 0.003659, -0.211488, 0.420427, 0.088243, 0.123595, 0.35738, 0.35738, 0.082922, 0.10807, 0.10807, 0.118263, 0.118263, 0.10807, 0.10807, 0.089435, 0.108489, 0.107888, 0.123014, 0.110548, 0.110548, 0.100814, 0.100814, 0.381474, 0.381474, 0.100814, 0.100814, 0.110548, 0.110548]"
CC(=O)N[C@@H](C)[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)[O-])(C3)C1)C2,"[-0.489483, 0.659127, -0.728838, -0.435639, 0.164315, -0.38982, 0.094751, -0.209249, 0.046092, -0.191724, 0.046092, -0.192253, 0.021024, 0.68861, -0.836791, -0.839935, -0.192253, -0.211088, -0.209249, 0.152718, 0.152718, 0.152718, 0.336302, 0.052282, 0.115838, 0.115838, 0.115838, 0.07922, 0.07922, 0.048896, 0.072094, 0.072094, 0.048896, 0.075248, 0.075248, 0.075248, 0.075248, 0.076101, 0.076101, 0.07922, 0.07922]"
CC1=C(C)C23Cn4c(=O)n(-c5ccccc5)c(=O)n4C2(C)C1(C)C3C,"[-0.352109, 0.027915, 0.039945, -0.355262, 0.013327, -0.064426, -0.150908, 0.58336, -0.59522, -0.279915, 0.203524, -0.17661, -0.079524, -0.102074, -0.079524, -0.17661, 0.596664, -0.574668, -0.205841, 0.164761, -0.41665, 0.064743, -0.363381, -0.024663, -0.347947, 0.117556, 0.117556, 0.117556, 0.119061, 0.119061, 0.119061, 0.106906, 0.106906, 0.133718, 0.11486, 0.112229, 0.11486, 0.133718, 0.129302, 0.129302, 0.129302, 0.115782, 0.115782, 0.115782, 0.066105, 0.105563, 0.105563, 0.105563]"
CCC(C)[NH2+]C(CC)(C(=O)OC)c1ccc(O)cc1,"[-0.318742, -0.149864, 0.201477, -0.394079, -0.286295, 0.088687, -0.152756, -0.326418, 0.541609, -0.541319, -0.218194, -0.131687, -0.038062, -0.092407, -0.230134, 0.343996, -0.566426, -0.230134, -0.092407, 0.106386, 0.106386, 0.106386, 0.092996, 0.092996, 0.067153, 0.12835, 0.12835, 0.12835, 0.350448, 0.350448, 0.109948, 0.109948, 0.115541, 0.115541, 0.115541, 0.120617, 0.120617, 0.120617, 0.121132, 0.142723, 0.478828, 0.142723, 0.121132]"
Cc1c(-c2cccc(CO)c2)c(C(F)(F)F)nn1C,"[-0.386647, 0.14515, -0.103963, 0.09098, -0.159266, -0.081346, -0.151795, 0.072898, 0.091781, -0.615572, -0.197654, -0.093025, 0.773513, -0.254259, -0.254259, -0.254259, -0.394755, 0.198905, -0.252911, 0.13899, 0.13899, 0.13899, 0.113508, 0.108807, 0.100931, 0.062866, 0.062866, 0.4356, 0.119498, 0.135146, 0.135146, 0.135146]"
O=C(OC)C[C@H]1Oc2c(cc3c(oc4c3C(=O)CC(C)(C)C4)c2)O1,"[-0.604306, 0.675381, -0.262629, -0.131006, -0.410318, 0.398268, -0.287086, 0.175887, 0.15159, -0.226314, -0.012908, 0.186619, -0.186969, 0.291218, -0.241319, 0.524772, -0.605285, -0.329568, 0.260404, -0.394479, -0.394479, -0.28067, -0.292444, -0.294317, 0.113356, 0.113356, 0.113356, 0.178836, 0.178836, 0.061229, 0.15088, 0.125035, 0.125035, 0.114593, 0.114593, 0.114593, 0.114593, 0.114593, 0.114593, 0.129112, 0.129112, 0.184256]"
O=C(NC1=NC2C(c3c(cc(OC)cc3)CC2)C1)C,"[-0.68301, 0.699814, -0.448472, 0.453098, -0.602096, 0.149196, -0.037618, -0.009909, 0.080755, -0.28555, 0.255157, -0.260115, -0.124774, -0.248163, -0.122196, -0.150363, -0.174551, -0.274799, -0.502432, 0.371814, 0.057687, 0.077818, 0.129042, 0.100513, 0.110982, 0.100782, 0.122037, 0.112401, 0.091549, 0.088898, 0.079761, 0.081144, 0.125905, 0.128268, 0.172771, 0.177498, 0.157156]"
COc1cccc(F)c1-c1ccc(C(=O)[O-])c(Cl)n1,"[-0.116707, -0.27992, 0.255909, -0.236456, -0.031351, -0.251691, 0.283099, -0.154257, -0.207521, 0.270445, -0.18854, -0.024316, -0.141202, 0.712062, -0.809206, -0.809388, 0.289997, -0.124902, -0.414667, 0.096661, 0.096661, 0.096661, 0.138228, 0.120079, 0.148176, 0.145281, 0.136864]"
COc1ccc2c(c1)CC(c1cccnc1OC)[NH2+]C2c1ccccn1,"[-0.128172, -0.246967, 0.272468, -0.242942, -0.092429, -0.049601, 0.09862, -0.276336, -0.226581, 0.13174, -0.116379, -0.053774, -0.179483, 0.118466, -0.470217, 0.376301, -0.21093, -0.117392, -0.254272, 0.051649, 0.187865, -0.169108, -0.020576, -0.136021, 0.112968, -0.417326, 0.104427, 0.113952, 0.101548, 0.135296, 0.121727, 0.139409, 0.126622, 0.12841, 0.090339, 0.137395, 0.127524, 0.097288, 0.103679, 0.106648, 0.10257, 0.377537, 0.336056, 0.126447, 0.133364, 0.124015, 0.130371, 0.093805]"
C#CCN1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12,"[-0.367528, -0.015032, 0.01309, -0.224924, 0.522524, -0.645234, -0.190679, -0.065985, -0.152899, -0.049809, -0.216759, 0.26359, -0.423978, 0.220861, 0.493436, -0.601467, -0.39975, 0.212896, -0.196027, -0.069892, -0.131825, -0.084099, -0.114908, 0.279774, 0.113797, 0.125792, 0.110063, 0.111769, 0.112949, 0.13751, 0.356543, 0.386068, 0.137366, 0.11355, 0.110813, 0.128403]"
Cc1nc(-c2ccccc2)ncc1C(O)C[NH+]1CCOCC1,"[-0.420476, 0.344441, -0.497258, 0.395322, -0.01267, -0.121912, -0.092769, -0.091591, -0.092769, -0.121912, -0.468392, 0.133002, -0.117055, 0.213842, -0.581167, -0.121755, 0.018234, -0.08077, 0.044567, -0.325776, 0.044567, -0.08077, 0.144217, 0.144217, 0.144217, 0.111519, 0.111953, 0.109493, 0.111953, 0.111519, 0.101874, 0.082308, 0.442392, 0.135931, 0.135931, 0.328778, 0.124077, 0.124077, 0.080115, 0.080115, 0.080115, 0.080115, 0.124077, 0.124077]"
CN(C)C(=O)C(C)(C)NS(=O)(=O)C=Cc1ccccc1,"[-0.229233, -0.050446, -0.229233, 0.446833, -0.635236, 0.290253, -0.422798, -0.422798, -0.607388, 1.272708, -0.679775, -0.679775, -0.351717, 0.007782, 0.078992, -0.129078, -0.094166, -0.083188, -0.094166, -0.129078, 0.117363, 0.117363, 0.117363, 0.117363, 0.117363, 0.117363, 0.1303, 0.1303, 0.1303, 0.1303, 0.1303, 0.1303, 0.32957, 0.199233, 0.135142, 0.125044, 0.113708, 0.114084, 0.113708, 0.125044]"
COc1ccccc1C(C)(C)C(OC)(OC)OC,"[-0.139147, -0.176856, 0.210571, -0.253887, -0.082045, -0.155169, -0.130923, -0.040868, 0.079869, -0.3753, -0.3753, 0.54149, -0.339878, -0.11127, -0.339878, -0.11127, -0.339878, -0.11127, 0.102736, 0.102736, 0.102736, 0.123471, 0.104653, 0.105617, 0.10061, 0.108679, 0.108679, 0.108679, 0.108679, 0.108679, 0.108679, 0.095153, 0.095153, 0.095153, 0.095153, 0.095153, 0.095153, 0.095153, 0.095153, 0.095153]"
Cc1ccc(-c2cc(C(C)(C)O)c([O-])nn2)c(C)c1,"[-0.372889, 0.164079, -0.176583, -0.132301, -0.055131, 0.171956, -0.139303, -0.095912, 0.434477, -0.430802, -0.431059, -0.675139, 0.478113, -0.747722, -0.484942, -0.310777, 0.129167, -0.367063, -0.234263, 0.117535, 0.117535, 0.117535, 0.112904, 0.10723, 0.130089, 0.122417, 0.122417, 0.122417, 0.122417, 0.122417, 0.122417, 0.367538, 0.118849, 0.118849, 0.118849, 0.11468]"
Cc1nc(C(C)Cc2ccc(N)cc2)nc2c1CCCC2,"[-0.412065, 0.325951, -0.510176, 0.406898, -0.009982, -0.345238, -0.18985, 0.065344, -0.140331, -0.233199, 0.28292, -0.73315, -0.231014, -0.141902, -0.548638, 0.28847, -0.090273, -0.143633, -0.120366, -0.105047, -0.197725, 0.128696, 0.140828, 0.139589, 0.063087, 0.112458, 0.107905, 0.102823, 0.080597, 0.085629, 0.109665, 0.121461, 0.347294, 0.34854, 0.120296, 0.110748, 0.089378, 0.09068, 0.068463, 0.074121, 0.071412, 0.071602, 0.104102, 0.093631]"
Cc1[nH]cnc1C1COCc2coc(Br)c21,"[-0.383652, 0.15798, -0.298251, 0.142725, -0.581224, 0.057701, -0.044349, 0.046351, -0.342134, 0.060816, -0.056907, -0.023849, -0.165582, 0.12899, -0.055463, -0.081104, 0.128815, 0.128815, 0.128815, 0.385579, 0.120404, 0.093841, 0.07234, 0.07234, 0.081911, 0.081911, 0.143183]"
O=C([O-])CSc1nnc(Nc2ccccc2)n1-c1ccccc1,"[-0.812892, 0.7537, -0.824994, -0.298455, -0.068213, 0.216955, -0.381644, -0.387987, 0.437707, -0.411311, 0.246189, -0.211597, -0.08053, -0.141627, -0.08053, -0.211597, -0.154909, 0.162491, -0.160383, -0.076471, -0.08993, -0.076471, -0.160383, 0.135714, 0.135714, 0.340313, 0.121262, 0.110372, 0.105843, 0.110372, 0.121262, 0.140829, 0.117034, 0.116299, 0.117034, 0.140829]"
O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1[NH2+][C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-0.561747, 0.158011, 0.09397, -0.579735, 0.130909, -0.634673, 0.142708, -0.621259, 0.141908, -0.560931, 0.02665, -0.242325, 0.019718, 0.070866, -0.453162, 0.128075, -0.606647, 0.135612, -0.606972, 0.123083, -0.618835, 0.140904, -0.576656, 0.431387, 0.062408, 0.073595, 0.444202, 0.058426, 0.412447, 0.064179, 0.443618, 0.058585, 0.417967, 0.130461, 0.344296, 0.348181, 0.130863, 0.128105, 0.364577, 0.41021, 0.395262, 0.074656, 0.42227, 0.081012, 0.449299, 0.068245, 0.444514, 0.071307, 0.420455]"
O=C1N=C(N)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N=N[C@H]12,"[-0.623964, 0.635726, -0.695546, 0.693358, -0.624273, -0.229371, 0.19322, -0.032285, 0.11737, -0.362477, 0.124114, 0.054452, -0.635911, 0.124114, -0.622615, 0.146488, -0.626519, -0.106851, -0.219056, -0.13354, 0.421984, 0.421984, 0.084734, 0.074058, 0.058983, 0.058983, 0.444247, 0.074058, 0.427975, 0.06062, 0.459612, 0.236328]"
NCc1cncc(OC2CC2)c1I,"[-0.725136, 0.041511, 0.039048, 0.039585, -0.387481, -0.02337, 0.203652, -0.261032, 0.164327, -0.259162, -0.265993, -0.079707, -0.043957, 0.315209, 0.315209, 0.06897, 0.06897, 0.080876, 0.11028, 0.084537, 0.128416, 0.128416, 0.128416, 0.128416]"
O1C(n2c3nc(N)nc([N+](C)(C)C)c3nc2)C(O)C(O)C1CO,"[-0.362278, 0.22894, -0.153764, 0.321684, -0.570701, 0.618056, -0.678185, -0.497381, 0.28374, 0.223398, -0.268196, -0.266274, -0.268187, -0.041886, -0.432906, 0.174751, 0.145295, -0.616361, 0.147923, -0.605508, 0.098655, 0.065112, -0.626637, 0.088192, 0.394995, 0.402186, 0.162726, 0.138929, 0.161697, 0.163346, 0.138673, 0.158923, 0.148456, 0.158792, 0.149035, 0.125847, 0.077931, 0.451154, 0.058905, 0.441253, 0.076184, 0.063132, 0.069596, 0.450756]"
C[C@]12C[NH2+]C[C@](C)(C[N@@H+](Cc3ccccc3Br)C1)C2,"[-0.381527, 0.157865, -0.086859, -0.168288, -0.080266, 0.155246, -0.382038, -0.126227, 0.017151, -0.107904, 0.022004, -0.118677, -0.090748, -0.063925, -0.136783, 0.054756, -0.087238, -0.125393, -0.262327, 0.125872, 0.123698, 0.12968, 0.138732, 0.140173, 0.390296, 0.289559, 0.134858, 0.135303, 0.123496, 0.128621, 0.125267, 0.139865, 0.154012, 0.213306, 0.145048, 0.163156, 0.138777, 0.119416, 0.121318, 0.137036, 0.123312, 0.149201, 0.113836, 0.10734]"
CCOC(=O)C(O)C(O)(c1ccccc1)c1ccccc1,"[-0.364981, 0.129279, -0.275545, 0.570487, -0.55723, 0.014406, -0.563809, 0.238623, -0.600591, 0.018295, -0.137461, -0.095964, -0.106799, -0.095964, -0.137461, 0.018295, -0.137461, -0.095964, -0.106799, -0.095964, -0.137461, 0.119639, 0.119639, 0.119639, 0.072224, 0.072224, 0.106013, 0.441116, 0.393948, 0.108658, 0.107801, 0.104896, 0.107801, 0.108658, 0.108658, 0.107801, 0.104896, 0.107801, 0.108658]"
O=C(NCc1ncccc1)[C@@]1(CC(C)C)N(C(=O)C)CC=C1,"[-0.65475, 0.504433, -0.381993, -0.060234, 0.232529, -0.419345, 0.099624, -0.155602, -0.025657, -0.191809, 0.137451, -0.232976, 0.136291, -0.361996, -0.361996, -0.219202, 0.622204, -0.714775, -0.477148, -0.006814, -0.09456, -0.180578, 0.346303, 0.114078, 0.114078, 0.091757, 0.125826, 0.120211, 0.134646, 0.083742, 0.083742, 0.043253, 0.102639, 0.102639, 0.102639, 0.102639, 0.102639, 0.102639, 0.154908, 0.154908, 0.154908, 0.089446, 0.089446, 0.137645, 0.152171]"
CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C,"[-0.390241, 0.146948, -0.153862, 0.064955, 0.0382, -0.137331, -0.087951, -0.104441, -0.087951, -0.137331, -0.201847, -0.206304, 0.588556, -0.690913, -0.236321, -0.20835, 0.17784, -0.236321, -0.20835, 0.588326, -0.706202, -0.188354, -0.20671, 0.126441, 0.126441, 0.126441, 0.051512, 0.101292, 0.083978, 0.107051, 0.110963, 0.110024, 0.110963, 0.107051, 0.111138, 0.111138, 0.111138, 0.115203, 0.115203, 0.115203, 0.057766, 0.115203, 0.115203, 0.115203, 0.113133, 0.113133, 0.113133]"
Nc1ncnc2c1nc(Cl)n2C1CC(O)C(CO)O1,"[-0.63333, 0.452506, -0.577554, 0.286886, -0.535253, 0.298367, -0.028391, -0.498509, 0.34585, -0.027904, -0.178454, 0.31655, -0.30153, 0.221172, -0.616297, 0.092144, 0.077605, -0.635859, -0.38299, 0.39057, 0.39057, 0.089105, 0.062982, 0.129796, 0.129796, 0.043952, 0.445429, 0.076861, 0.062616, 0.062616, 0.440699]"
CC1(C)CC(NC(=O)Nc2ccc(OC(F)F)cc2)CC(C)(C)[NH2+]1,"[-0.429851, 0.362959, -0.429851, -0.278876, 0.191362, -0.500409, 0.697037, -0.688742, -0.463987, 0.239628, -0.185306, -0.191413, 0.232083, -0.37902, 0.598618, -0.247916, -0.247916, -0.191413, -0.185306, -0.278876, 0.362959, -0.429851, -0.429851, -0.338213, 0.135968, 0.135968, 0.135968, 0.135968, 0.135968, 0.135968, 0.11565, 0.11565, 0.050827, 0.355214, 0.36232, 0.129654, 0.142014, 0.083228, 0.142014, 0.129654, 0.11565, 0.11565, 0.135968, 0.135968, 0.135968, 0.135968, 0.135968, 0.135968, 0.361506, 0.361506]"
O=c1[nH]nc(-c2ccccc2)n1Nc1ccccc1,"[-0.690477, 0.583466, -0.247673, -0.368188, 0.227282, 0.011281, -0.113054, -0.094592, -0.08788, -0.092258, -0.112549, -0.072093, -0.269033, 0.191723, -0.205608, -0.076497, -0.135751, -0.07401, -0.201621, 0.394237, 0.105982, 0.11509, 0.110644, 0.115144, 0.106665, 0.3123, 0.134195, 0.106147, 0.105643, 0.107487, 0.113998]"
C[NH2+]CC(C)C(O)(c1ccccc1)c1ccccc1,"[-0.208802, -0.156246, -0.041498, -0.030478, -0.368796, 0.248837, -0.621853, 0.008527, -0.131762, -0.095265, -0.104065, -0.095265, -0.131762, 0.008527, -0.131762, -0.095265, -0.104065, -0.095265, -0.131762, 0.133069, 0.133069, 0.133069, 0.376397, 0.376397, 0.097732, 0.097732, 0.083995, 0.11501, 0.11501, 0.11501, 0.42519, 0.109631, 0.107014, 0.10488, 0.107014, 0.109631, 0.109631, 0.107014, 0.10488, 0.107014, 0.109631]"
CCCc1nc2scc(-c3ccco3)n2c1C(=O)[O-],"[-0.324854, -0.05663, -0.16976, 0.189494, -0.557132, 0.207484, 0.09253, -0.271252, 0.101267, 0.147512, -0.191977, -0.205005, 0.030683, -0.158772, -0.00965, -0.134296, 0.689623, -0.806331, -0.803163, 0.098366, 0.098366, 0.098366, 0.061459, 0.061459, 0.090121, 0.090121, 0.198221, 0.148313, 0.15374, 0.131699]"
[O-]C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C(C)C)CC1=CN[C@H]2C=CC=C[C@H]12,"[-0.799537, 0.676749, -0.791578, 0.04081, -0.401725, 0.522533, -0.629103, 0.031462, -0.455419, 0.077041, -0.377485, -0.366739, -0.192579, 0.007913, -0.062549, -0.496196, 0.148892, -0.155055, -0.116082, -0.122857, -0.120871, -0.055138, 0.078288, 0.323051, 0.129851, 0.402231, 0.40002, 0.388209, 0.076002, 0.119263, 0.114008, 0.108294, 0.117697, 0.113988, 0.103858, 0.100747, 0.102375, 0.116804, 0.300679, 0.0409, 0.118293, 0.109815, 0.107694, 0.096988, 0.068456]"
COC(=O)C(CC(C)C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,"[-0.133612, -0.24437, 0.595922, -0.574856, 0.045161, -0.219782, 0.130719, -0.364347, -0.364347, -0.584433, 1.244244, -0.639058, -0.639058, -0.370675, 0.12475, -0.024895, -0.241447, 0.593504, -0.602725, -0.156333, -0.213822, 0.535396, -0.550409, 0.116325, 0.116325, 0.116325, 0.099027, 0.095374, 0.095374, 0.040108, 0.106056, 0.106056, 0.106056, 0.106056, 0.106056, 0.106056, 0.316911, 0.191432, 0.143066, 0.143066, 0.143066, 0.133911, 0.133911, 0.133911]"
Cc1nc(NCC(c2cnn(C)c2)[NH+](C)C)c2c(C)csc2n1,"[-0.441164, 0.508415, -0.564615, 0.422409, -0.342446, -0.043417, 0.065692, -0.093288, -0.03167, -0.416793, 0.244681, -0.268858, -0.114806, 0.052009, -0.246973, -0.246973, -0.191869, 0.144887, -0.365179, -0.254787, 0.041284, 0.200172, -0.566387, 0.141868, 0.141868, 0.141868, 0.2522, 0.096898, 0.096898, 0.129458, 0.151536, 0.137108, 0.137108, 0.137108, 0.174164, 0.339985, 0.145371, 0.145371, 0.145371, 0.145371, 0.145371, 0.145371, 0.128357, 0.128357, 0.128357, 0.174312]"
O=C(N)C1=C[C@@H](C(C)(C)C)C[C@@H](OCCCCO)O1,"[-0.719093, 0.585566, -0.656095, 0.083498, -0.192175, 0.004596, 0.23875, -0.38675, -0.38503, -0.38951, -0.261566, 0.364925, -0.37077, 0.067262, -0.162325, -0.179594, 0.139514, -0.658956, -0.310702, 0.409621, 0.332946, 0.126514, 0.07501, 0.10846, 0.111499, 0.107758, 0.108693, 0.10869, 0.115188, 0.110902, 0.109187, 0.111935, 0.099679, 0.110261, 0.043729, 0.065073, 0.067205, 0.087801, 0.07052, 0.081563, 0.088482, 0.059351, 0.044008, 0.434379]"
COC1=CC2=NC(CSc3ncn[nH]3)=[NH+]C(=O)C2C=C1OC,"[-0.152153, -0.112055, 0.297517, -0.315336, 0.378041, -0.5094, 0.498918, -0.276291, 0.002893, 0.257281, -0.439735, 0.164736, -0.3654, -0.137112, -0.406283, 0.619024, -0.516712, -0.219264, -0.10257, 0.128955, -0.252342, -0.130661, 0.135993, 0.135993, 0.135993, 0.181509, 0.190614, 0.190614, 0.148925, 0.386409, 0.326926, 0.272105, 0.161998, 0.106957, 0.106957, 0.106957]"
O=C1O[C@H]2[C@@H]3C(=C)CC[C@H](O)[C@]3(C)CC[C@@H]2[C@H]1C,"[-0.621916, 0.638166, -0.349763, 0.1587, -0.1297, 0.141653, -0.422854, -0.160696, -0.199271, 0.216341, -0.631029, 0.112642, -0.37911, -0.175015, -0.140049, -0.064557, -0.099225, -0.334215, 0.068368, 0.091625, 0.136702, 0.137403, 0.083408, 0.091778, 0.090348, 0.084475, 0.025551, 0.424316, 0.11149, 0.107246, 0.11274, 0.080588, 0.073674, 0.084712, 0.080279, 0.079597, 0.125216, 0.12381, 0.110391, 0.116181]"
Nn1c(N2CC[NH2+]CC2)[nH+]c2cc3c(cc12)OCCO3,"[-0.55837, 0.010087, 0.385052, -0.097044, -0.067045, -0.030783, -0.192315, -0.030783, -0.067045, -0.354572, 0.157659, -0.27898, 0.148796, 0.140948, -0.261644, 0.041553, -0.265247, 0.022249, 0.022249, -0.263745, 0.331406, 0.331406, 0.122547, 0.122547, 0.129376, 0.129376, 0.377655, 0.377655, 0.129376, 0.129376, 0.122547, 0.122547, 0.389209, 0.173651, 0.172714, 0.094398, 0.094398, 0.094398, 0.094398]"
s1c(Cc2ccc(F)cc2)c(/C(O)=C/C(=O)C([O-])=O)cc1,"[0.063765, 0.04135, -0.203232, 0.086367, -0.124922, -0.231894, 0.288021, -0.173774, -0.231391, -0.111592, -0.084334, 0.412349, -0.443827, -0.448735, 0.365232, -0.567939, 0.630002, -0.777065, -0.780709, -0.140955, -0.188829, 0.116871, 0.108503, 0.114997, 0.146177, 0.145864, 0.110499, 0.416186, 0.158576, 0.135687, 0.168753]"
O=C([O-])[C@@H]1CCCC[N@H+]1CC=C1c2ccccc2CCc2ccccc21,"[-0.761223, 0.676887, -0.794814, -0.038657, -0.159289, -0.119208, -0.145158, -0.030183, -0.023413, -0.029712, -0.181044, 0.044055, 0.003752, -0.134049, -0.110359, -0.101733, -0.155003, 0.068441, -0.154903, -0.162668, 0.071757, -0.156908, -0.10233, -0.105297, -0.140661, 0.008563, 0.127491, 0.092933, 0.106029, 0.083987, 0.074433, 0.060498, 0.099462, 0.110969, 0.102786, 0.31019, 0.104936, 0.122789, 0.117529, 0.098043, 0.110283, 0.107236, 0.111772, 0.090588, 0.087551, 0.085332, 0.092614, 0.112087, 0.106151, 0.107984, 0.109484]"
CCC(C(=O)[O-])c1cc(C)sc1Br,"[-0.322794, -0.082367, -0.134739, 0.701593, -0.844982, -0.82254, 0.059065, -0.257224, 0.111258, -0.358144, -0.001114, -0.065906, -0.046478, 0.099094, 0.099094, 0.099094, 0.064488, 0.064488, 0.103248, 0.145686, 0.129727, 0.129727, 0.129727]"
Cc1cc(C[NH+]2CCCCC2)c(NC(=O)c2ccco2)s1,"[-0.356076, 0.090354, -0.246055, -0.067305, -0.073803, -0.010221, -0.036764, -0.149591, -0.124652, -0.149591, -0.036764, 0.120277, -0.367578, 0.503781, -0.597802, 0.036723, -0.154322, -0.199438, 0.068961, -0.13813, -0.004664, 0.128172, 0.128172, 0.128172, 0.1561, 0.136381, 0.136381, 0.325057, 0.110761, 0.110761, 0.092157, 0.092157, 0.075771, 0.075771, 0.092157, 0.092157, 0.110761, 0.110761, 0.321322, 0.166076, 0.161578, 0.142034]"
Nn1c(N2CC[NH2+]CC2)[nH+]c2cccc(C(=O)[O-])c12,"[-0.556672, 0.021265, 0.400166, -0.11608, -0.059828, -0.031815, -0.189806, -0.031815, -0.059828, -0.359363, 0.161044, -0.169726, -0.092235, -0.113226, -0.11322, 0.694632, -0.77328, -0.811024, 0.03882, 0.31715, 0.31715, 0.120605, 0.120605, 0.130699, 0.130699, 0.374528, 0.374528, 0.130699, 0.130699, 0.120605, 0.120605, 0.391963, 0.149408, 0.115525, 0.116525]"
CS(=O)(=O)c1noc(-c2ccc(Cl)cc2)c1C#N,"[-0.568109, 1.209281, -0.622131, -0.643276, -0.005458, -0.181146, -0.022453, 0.228112, -0.009962, -0.078211, -0.150235, 0.171933, -0.128331, -0.156536, -0.08165, -0.110752, 0.335433, -0.456705, 0.218787, 0.244463, 0.22907, 0.137428, 0.148273, 0.153825, 0.13835]"
O=c1cc(N2CC=C(c3ccc(O)cc3)CC2)nc2ccccn12,"[-0.704513, 0.52999, -0.488298, 0.397843, -0.113704, 0.004214, -0.205456, 0.05528, 0.019049, -0.115838, -0.244319, 0.328537, -0.585076, -0.244319, -0.115838, -0.185502, -0.004058, -0.572098, 0.376741, -0.213786, -0.009436, -0.169295, 0.043084, -0.093284, 0.158433, 0.087376, 0.087376, 0.118831, 0.108548, 0.136244, 0.474257, 0.136244, 0.108548, 0.099032, 0.099032, 0.074053, 0.074053, 0.146682, 0.129725, 0.144525, 0.127121]"
O=C(NOc1ccccc1)[C@@H](O)[C@H]([NH3+])CC1CCCCC1,"[-0.599927, 0.502783, -0.268341, -0.147468, 0.232505, -0.220876, -0.071185, -0.139176, -0.067895, -0.226973, 0.076788, -0.566935, 0.146542, -0.467864, -0.241111, 0.03733, -0.1544, -0.124506, -0.123319, -0.119968, -0.170719, 0.356973, 0.138449, 0.111379, 0.107233, 0.112976, 0.127881, 0.123583, 0.448837, 0.095113, 0.39288, 0.403632, 0.382942, 0.097555, 0.091847, 0.051925, 0.072717, 0.068796, 0.062476, 0.066366, 0.062406, 0.06476, 0.062549, 0.065339, 0.074059, 0.072043]"
COC(=O)c1cc2c(s1)C1(CCCC1)C[NH2+]C2,"[-0.122799, -0.250753, 0.609122, -0.61308, -0.17524, -0.124121, 0.013859, -0.051875, 0.092824, 0.116192, -0.180651, -0.115361, -0.115361, -0.180651, -0.077073, -0.18426, -0.034789, 0.113505, 0.113505, 0.113505, 0.152531, 0.088255, 0.088255, 0.07301, 0.07301, 0.07301, 0.07301, 0.088255, 0.088255, 0.124308, 0.124308, 0.371348, 0.371348, 0.132301, 0.132301]"
CSc1ncnc2c1ncn2C1OC(CO)C(O)OC1O,"[-0.352298, -0.011459, 0.186286, -0.440861, 0.274419, -0.482056, 0.290056, 0.030735, -0.479534, 0.19952, -0.119836, 0.202073, -0.307387, 0.041631, 0.07678, -0.612435, 0.370821, -0.643794, -0.411315, 0.336258, -0.59572, 0.150077, 0.150077, 0.150077, 0.098487, 0.145299, 0.086592, 0.076917, 0.074662, 0.074662, 0.419626, 0.035654, 0.462834, 0.067067, 0.456084]"
N#Cc1c2c(c[nH]c1=O)-c1c([nH]c3ccccc13)CC2,"[-0.529374, 0.352297, -0.210596, 0.146706, -0.049418, 0.076362, -0.288363, 0.54335, -0.713599, -0.160311, 0.184613, -0.329328, 0.166484, -0.202828, -0.120882, -0.138025, -0.149573, -0.031878, -0.173126, -0.166225, 0.148606, 0.384164, 0.369088, 0.129651, 0.104178, 0.10372, 0.108162, 0.107727, 0.107727, 0.115346, 0.115346]"
Cc1nc2sccc2c(C(=O)[O-])c1Br,"[-0.410197, 0.302388, -0.447939, 0.16212, 0.028616, -0.153177, -0.148105, 0.005607, -0.062432, 0.701804, -0.797049, -0.783691, -0.031169, -0.084267, 0.132364, 0.13171, 0.140235, 0.173935, 0.139247]"
Cc1csc2ncn(C(CO)CC(C)C)c(=O)c12,"[-0.360335, 0.16379, -0.258506, 0.066194, 0.183353, -0.474621, 0.232882, -0.15459, 0.071864, 0.069167, -0.612436, -0.219865, 0.137399, -0.36715, -0.36715, 0.519022, -0.607804, -0.210285, 0.122598, 0.122598, 0.122598, 0.177371, 0.131286, 0.079791, 0.075787, 0.075787, 0.434331, 0.091258, 0.091258, 0.04291, 0.103583, 0.103583, 0.103583, 0.103583, 0.103583, 0.103583]"
Cc1ccc(S(=O)(=O)N2C(=O)CNc3ccccc32)cc1,"[-0.387143, 0.204457, -0.154952, -0.057922, -0.143238, 1.172313, -0.581956, -0.581956, -0.339554, 0.569506, -0.589691, -0.10972, -0.419148, 0.152207, -0.199479, -0.095293, -0.128085, -0.163852, 0.098741, -0.057922, -0.154952, 0.129971, 0.129971, 0.129971, 0.133258, 0.13022, 0.120368, 0.120368, 0.334497, 0.131554, 0.110424, 0.110026, 0.123534, 0.13022, 0.133258]"
ClC[C@@H]1[NH2+]CC[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])C1,"[-0.190587, -0.106978, 0.135778, -0.226071, 0.003517, -0.222556, 0.125547, -0.462158, 0.149254, -0.354992, 0.273704, -0.348243, 0.10743, -0.017272, -0.428981, 0.118518, -0.595863, 0.140012, -0.624843, 0.040096, -0.46104, -0.25077, 0.150033, 0.140605, 0.111176, 0.365472, 0.344293, 0.113344, 0.128301, 0.124878, 0.134402, 0.113924, 0.405365, 0.399336, 0.328684, 0.098163, 0.096437, 0.089194, 0.116925, 0.113298, 0.363971, 0.397122, 0.399726, 0.075571, 0.458192, 0.092472, 0.450875, 0.121457, 0.401877, 0.417789, 0.382276, 0.132484, 0.128855]"
N#CCC[NH2+]C1CCS(=O)(=O)c2ccc(F)cc21,"[-0.555831, 0.399104, -0.226847, -0.000556, -0.212441, 0.083117, -0.158759, -0.316812, 1.147791, -0.661153, -0.661153, -0.182512, -0.033409, -0.224682, 0.340054, -0.155035, -0.280541, 0.091514, 0.18174, 0.18174, 0.138483, 0.138483, 0.357396, 0.357396, 0.123269, 0.127689, 0.127689, 0.185434, 0.185434, 0.141598, 0.172054, 0.189749]"
Cc1ccc(C(O)C(=O)N(C)c2ccccc2)c(C)c1,"[-0.376469, 0.170914, -0.168755, -0.126445, -0.054299, 0.101637, -0.604997, 0.45349, -0.636657, -0.114605, -0.225545, 0.17245, -0.18341, -0.083873, -0.110818, -0.085897, -0.174922, 0.12984, -0.379751, -0.229243, 0.120048, 0.119084, 0.119444, 0.116552, 0.111368, 0.095135, 0.416075, 0.115148, 0.109992, 0.135157, 0.132805, 0.111741, 0.108021, 0.112548, 0.124947, 0.113716, 0.126419, 0.126038, 0.113116]"
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nn1cnnc1,"[-0.395355, 0.109162, -0.260345, 0.201155, -0.200498, -0.140309, 0.14106, -0.145592, -0.214696, 0.062128, -0.1043, 0.535984, -0.59395, -0.354195, 0.148708, 0.078872, -0.351774, -0.351774, 0.078872, 0.136772, 0.136772, 0.136772, 0.121566, 0.160441, 0.13797, 0.159198, 0.385988, 0.190685, 0.190685]"
c1ccc2c(c1)oc1c(-c3cn(CC4CCC[NH2+]4)nn3)cccc21,"[-0.081989, -0.122655, -0.115287, -0.042995, 0.212581, -0.200463, -0.237316, 0.180819, -0.042497, 0.123979, -0.150139, 0.194492, -0.140193, 0.145148, -0.189402, -0.145713, 0.008309, -0.208981, -0.193395, -0.332799, -0.124575, -0.11939, -0.110969, -0.037249, 0.1127, 0.108218, 0.12404, 0.143512, 0.194697, 0.13897, 0.13897, 0.080884, 0.098875, 0.098875, 0.095031, 0.095031, 0.103893, 0.103893, 0.365754, 0.365754, 0.123753, 0.115364, 0.122463]"
CC1=NC(=O)C(/N=c2\cccc(C)[nH]2)(C(F)(F)F)C1C#N,"[-0.450077, 0.475381, -0.518714, 0.559282, -0.494714, -0.027525, -0.652586, 0.426382, -0.26705, 0.018339, -0.284951, 0.338897, -0.419613, -0.312682, 0.711659, -0.234708, -0.234708, -0.234708, -0.185973, 0.331278, -0.478564, 0.175176, 0.175176, 0.175176, 0.128933, 0.127668, 0.137975, 0.144215, 0.144215, 0.144215, 0.363328, 0.219275]"
Cc1nc(S(C)(=O)=O)n(C2CCCCC2)c1C,"[-0.377366, 0.190488, -0.515995, 0.020835, 1.168768, -0.545759, -0.657386, -0.657386, -0.038154, 0.1161, -0.186519, -0.115069, -0.121659, -0.115069, -0.186519, 0.127538, -0.384862, 0.130303, 0.130303, 0.130303, 0.210767, 0.210767, 0.210767, 0.071209, 0.085174, 0.085174, 0.07169, 0.07169, 0.068758, 0.068758, 0.07169, 0.07169, 0.085174, 0.085174, 0.139541, 0.139541, 0.139541]"
Cc1nnc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)s1,"[-0.397957, 0.252324, -0.321172, -0.361176, 0.335188, -0.391121, 0.558807, -0.549554, -0.039031, -0.169189, 0.161194, 0.148199, -0.188783, -0.045538, -0.163274, 0.174633, -0.13026, -0.233358, 0.021265, -0.240094, 0.420206, -0.634348, 0.019449, 0.152752, 0.152752, 0.152752, 0.383208, 0.154665, 0.128162, 0.140366, 0.153852, 0.181928, 0.173152]"
COc1ccc(OC)c(Cc2ncsc2C(=O)[O-])c1,"[-0.126383, -0.256625, 0.254196, -0.229547, -0.180862, 0.157471, -0.291665, -0.119925, 0.040309, -0.205414, 0.253802, -0.406619, 0.026511, 0.078117, -0.22476, 0.716133, -0.833935, -0.782132, -0.267943, 0.104299, 0.104299, 0.104299, 0.131291, 0.138007, 0.098071, 0.098071, 0.098071, 0.110657, 0.110657, 0.16442, 0.137127]"
C[NH+]1CCC(O)(Cc2nc3c([nH]2)CC(C)(C)CNC3=O)CC1,"[-0.247344, 0.033813, -0.028451, -0.255132, 0.369231, -0.625581, -0.336576, 0.387051, -0.578705, -0.054741, 0.189026, -0.31849, -0.248233, 0.210827, -0.392832, -0.392832, -0.037536, -0.387632, 0.549545, -0.745415, -0.255132, -0.028451, 0.142156, 0.142156, 0.142156, 0.343348, 0.115435, 0.115435, 0.117736, 0.117736, 0.448967, 0.134311, 0.134311, 0.348647, 0.11487, 0.11487, 0.113028, 0.113028, 0.113028, 0.113028, 0.113028, 0.113028, 0.085223, 0.085223, 0.346501, 0.117736, 0.117736, 0.115435, 0.115435]"
O=C1CC(=O)C(c2ccccc2Br)N1,"[-0.699964, 0.619426, -0.447231, 0.514312, -0.513485, 0.021602, 0.008308, -0.132136, -0.089437, -0.076833, -0.139519, 0.061367, -0.103074, -0.428543, 0.201198, 0.201198, 0.127358, 0.127634, 0.115566, 0.121892, 0.131816, 0.378545]"
C=C(c1ccccc1F)[C@@H](O)c1ccccc1OC,"[-0.352348, 0.070001, -0.054047, -0.119109, -0.12036, -0.07074, -0.236549, 0.253477, -0.16807, 0.202555, -0.626562, -0.089422, -0.106916, -0.142818, -0.074826, -0.241075, 0.222617, -0.224223, -0.128478, 0.14334, 0.14334, 0.116987, 0.111085, 0.113167, 0.147742, 0.036972, 0.430271, 0.10659, 0.107463, 0.109723, 0.126464, 0.104583, 0.104583, 0.104583]"
CSc1ccc(NC(=O)c2ccccc2C)cc1C#N,"[-0.349835, -0.0999, 0.02857, -0.105482, -0.150294, 0.259241, -0.409921, 0.58337, -0.620597, -0.12537, -0.114003, -0.106562, -0.083324, -0.162434, 0.142788, -0.378153, -0.19192, 0.018346, 0.318931, -0.517398, 0.145581, 0.145581, 0.145581, 0.135277, 0.134552, 0.360574, 0.120391, 0.112025, 0.106181, 0.117201, 0.123723, 0.123723, 0.123723, 0.169833]"
C[NH+]1CCc2c(C#N)c(N3CCOCC3)nc(N3CCCC3)c2C1,"[-0.24375, 0.042557, -0.02967, -0.199656, 0.125707, -0.178326, 0.343857, -0.535169, 0.339972, -0.288306, -0.072516, 0.04783, -0.341902, 0.04783, -0.072516, -0.478144, 0.326799, -0.152309, -0.022032, -0.133639, -0.133639, -0.022032, -0.109803, -0.07296, 0.145829, 0.145829, 0.145829, 0.342953, 0.124191, 0.124191, 0.130216, 0.130216, 0.084037, 0.084037, 0.073323, 0.073323, 0.073323, 0.073323, 0.084037, 0.084037, 0.077272, 0.077272, 0.079781, 0.079781, 0.079781, 0.079781, 0.077272, 0.077272, 0.132459, 0.132459]"
P([O-])([O-])(=O)CO[C@H](F)Cn1c2ncnc(N)c2nc1,"[1.270914, -0.888297, -0.909067, -0.911729, -0.207231, -0.305336, 0.377153, -0.229073, -0.113103, -0.048952, 0.253729, -0.481722, 0.231929, -0.539862, 0.412863, -0.657022, -0.066823, -0.413272, 0.162326, 0.035377, 0.053532, 0.034622, 0.067445, 0.080464, 0.034717, 0.32259, 0.299067, 0.134763]"
O=C1Nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1(O)C(F)(F)F,"[-0.482147, 0.543177, -0.399187, 0.376478, -0.382297, 0.605793, -0.64467, -0.476297, 0.674818, -0.638951, -0.167794, -0.067406, 0.062241, -0.151778, -0.086078, -0.103504, -0.086078, -0.151778, 0.071785, -0.537507, 0.69762, -0.234824, -0.234824, -0.234824, 0.372326, 0.400052, 0.126622, 0.126622, 0.120228, 0.110063, 0.109442, 0.110063, 0.120228, 0.452384]"
Cc1cccc(C)c1OCC(C)(C)C[NH+]1CC[NH2+]CC1,"[-0.361339, 0.067131, -0.170575, -0.111722, -0.170575, 0.067131, -0.361339, 0.108822, -0.271749, 0.006894, 0.192902, -0.404602, -0.404602, -0.116722, 0.002159, -0.090321, -0.04096, -0.184068, -0.04096, -0.090321, 0.118782, 0.118782, 0.118782, 0.112576, 0.103334, 0.112576, 0.118782, 0.118782, 0.118782, 0.071296, 0.071296, 0.122656, 0.122656, 0.122656, 0.122656, 0.122656, 0.122656, 0.126609, 0.126609, 0.303319, 0.151021, 0.151021, 0.137053, 0.137053, 0.373139, 0.373139, 0.137053, 0.137053, 0.151021, 0.151021]"
CC1CCCC([NH+]2CC(C(C)C)[NH2+]CC2CO)C1,"[-0.365851, 0.089894, -0.16684, -0.114554, -0.199096, 0.115644, -0.069221, -0.114509, 0.090984, 0.079469, -0.374144, -0.374144, -0.227197, -0.059112, 0.045471, 0.064594, -0.590269, -0.228072, 0.10529, 0.10529, 0.10529, 0.050264, 0.075773, 0.075773, 0.0752, 0.0752, 0.096454, 0.096454, 0.095564, 0.323393, 0.140612, 0.140612, 0.117744, 0.070428, 0.11597, 0.11597, 0.11597, 0.11597, 0.11597, 0.11597, 0.368109, 0.368109, 0.134833, 0.134833, 0.141438, 0.077803, 0.077803, 0.443338, 0.102764, 0.102764]"
Cc1nn(C)c(-c2nc3c4cn[nH]c4ncn3n2)c1Br,"[-0.380553, 0.2147, -0.428847, 0.231278, -0.24733, -0.010545, 0.31943, -0.493052, 0.304381, -0.170878, -0.002079, -0.304213, -0.145236, 0.310889, -0.446179, 0.201529, 0.094128, -0.384796, -0.092657, -0.059294, 0.135212, 0.135212, 0.135212, 0.128029, 0.128029, 0.128029, 0.15505, 0.383442, 0.161111]"
COc1c(C)c(OC(C)C)cc(Br)c1CO,"[-0.126441, -0.275367, 0.171743, -0.054678, -0.342835, 0.239388, -0.256552, 0.292467, -0.404026, -0.404026, -0.309006, 0.104719, -0.132408, -0.121285, 0.125007, -0.633861, 0.103507, 0.103507, 0.103507, 0.119202, 0.119202, 0.119202, 0.046997, 0.121275, 0.121275, 0.121275, 0.121275, 0.121275, 0.121275, 0.142976, 0.05303, 0.05303, 0.435352]"
CN(C)c1nc(O)c(C(=O)C2CCCC2)c(=O)n1C,"[-0.223391, -0.108451, -0.223391, 0.461378, -0.588753, 0.553805, -0.504506, -0.426776, 0.514431, -0.594061, -0.090914, -0.137103, -0.113071, -0.113071, -0.137103, 0.528446, -0.615042, -0.140638, -0.22149, 0.116044, 0.116044, 0.116044, 0.116044, 0.116044, 0.116044, 0.474463, 0.09107, 0.069618, 0.069618, 0.063982, 0.063982, 0.063982, 0.063982, 0.069618, 0.069618, 0.127837, 0.127837, 0.127837]"
CNC(=O)C(C)S(=O)(=O)c1cc(C(C)(C)C)ccc1C,"[-0.153949, -0.360905, 0.571594, -0.653286, -0.23279, -0.336328, 1.095461, -0.638957, -0.638957, -0.176834, -0.131085, 0.055684, 0.230385, -0.38592, -0.38592, -0.38592, -0.0912, -0.151094, 0.179083, -0.386603, 0.104495, 0.104495, 0.104495, 0.342951, 0.18013, 0.126941, 0.126941, 0.126941, 0.118547, 0.112367, 0.112367, 0.112367, 0.112367, 0.112367, 0.112367, 0.112367, 0.112367, 0.112367, 0.121351, 0.126989, 0.127321, 0.127321, 0.127321]"
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccco3)cc2)n1,"[-0.657408, 0.594589, -0.693476, 0.149896, -0.26472, -0.112654, 0.260196, 0.097665, -0.131588, -0.176179, 0.264027, -0.393039, 0.515449, -0.612921, 0.033821, -0.175481, -0.196751, 0.071861, -0.157786, -0.176179, -0.131588, -0.298411, 0.402279, 0.402279, 0.130896, 0.143782, 0.349193, 0.187539, 0.157516, 0.142514, 0.143782, 0.130896]"
O=C(NC=C1OC(=O)c2ccccc21)c1ccccc1,"[-0.654993, 0.569006, -0.319647, -0.027037, 0.104333, -0.271064, 0.59535, -0.601058, -0.12711, -0.061282, -0.105673, -0.055289, -0.120726, 0.021018, -0.054264, -0.110589, -0.090701, -0.083398, -0.090701, -0.110589, 0.361378, 0.13445, 0.127017, 0.12109, 0.120252, 0.134406, 0.12286, 0.117559, 0.11498, 0.117559, 0.12286]"
O=C([O-])C(CO)Nc1nccc2c(F)ccc(Br)c12,"[-0.841782, 0.681211, -0.804336, -0.006898, 0.098099, -0.60313, -0.410679, 0.378652, -0.451836, 0.096244, -0.225496, 0.013608, 0.24636, -0.149058, -0.203881, -0.12001, 0.068982, -0.099754, -0.081096, 0.05952, 0.064548, 0.064548, 0.442141, 0.255163, 0.097125, 0.126338, 0.166752, 0.138667]"
CNn1ncc2c(N(CCO)CCO)ccc(N)c12,"[-0.194882, -0.323603, 0.141325, -0.403222, 0.028382, -0.093862, 0.123159, -0.203201, -0.074435, 0.108901, -0.641433, -0.074435, 0.108901, -0.641433, -0.194729, -0.202036, 0.21544, -0.705519, -0.013368, 0.102709, 0.102709, 0.102709, 0.300935, 0.134911, 0.074307, 0.074307, 0.054503, 0.054503, 0.439516, 0.074307, 0.074307, 0.054503, 0.054503, 0.439516, 0.122649, 0.130477, 0.324342, 0.324342]"
Cc1ccc(C)c(-n2c[nH+]c(=O)n2Cc2ncoc2C)c1,"[-0.377436, 0.173306, -0.135883, -0.136888, 0.101813, -0.378365, 0.053553, 0.065544, 0.206098, -0.347369, 0.625326, -0.557501, -0.11745, -0.062059, 0.061867, -0.500004, 0.219569, -0.187501, 0.228531, -0.403545, -0.221069, 0.124787, 0.124787, 0.124787, 0.124175, 0.126855, 0.128273, 0.128273, 0.128273, 0.232647, 0.431055, 0.134857, 0.134857, 0.155325, 0.146456, 0.146456, 0.146456, 0.151147]"
S(=O)(=O)(N)c1nc(N)nc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12,"[1.266555, -0.655081, -0.655081, -0.813592, 0.064556, -0.503914, 0.618478, -0.67606, -0.55663, 0.311698, -0.153234, 0.23015, -0.360554, 0.119315, 0.076799, -0.648687, 0.119315, -0.590622, 0.118175, -0.590805, 0.187927, -0.476256, 0.028112, 0.419533, 0.419533, 0.395679, 0.395679, 0.086723, 0.072981, 0.06918, 0.06918, 0.453049, 0.072981, 0.443575, 0.090735, 0.414141, 0.136469]"
S(C1=C(/C=C(/C([O-])=O)C)C(=O)c2c(cccc2)C1=O)C,"[-0.023126, -0.069638, 0.022982, -0.168813, 0.005452, 0.685408, -0.808081, -0.835704, -0.348525, 0.413848, -0.492456, -0.05254, -0.054189, -0.072751, -0.066582, -0.067681, -0.075253, 0.426451, -0.486429, -0.352695, 0.126476, 0.12391, 0.124301, 0.114057, 0.118677, 0.125815, 0.125872, 0.120693, 0.163351, 0.140004, 0.137163]"
COCCN1C=NC2(CCC(C(=O)Nc3ccc(C)cc3)CC2)C1=O,"[-0.129613, -0.302095, 0.034656, -0.054853, -0.136427, 0.202893, -0.520383, 0.15045, -0.172872, -0.129869, -0.113894, 0.567548, -0.634361, -0.42427, 0.231362, -0.199036, -0.152838, 0.137732, -0.36905, -0.152838, -0.199036, -0.129869, -0.172872, 0.474905, -0.588697, 0.09492, 0.09492, 0.09492, 0.067433, 0.067433, 0.103582, 0.103582, 0.160792, 0.097879, 0.097879, 0.082901, 0.082901, 0.100275, 0.350722, 0.125018, 0.112867, 0.115286, 0.115286, 0.115286, 0.112867, 0.125018, 0.082901, 0.082901, 0.097879, 0.097879]"
Cc1ccc(S(C)(=O)=O)c(C(O)CC[NH+]2CC[NH2+]CC2)c1,"[-0.385998, 0.203942, -0.156198, -0.066044, -0.185471, 1.196501, -0.555436, -0.663874, -0.663874, 0.050465, 0.215922, -0.628262, -0.225741, -0.032717, -0.005112, -0.086593, -0.041495, -0.200194, -0.041495, -0.086593, -0.197939, 0.129721, 0.129721, 0.129721, 0.129367, 0.12449, 0.212407, 0.212407, 0.212407, 0.049551, 0.402025, 0.114838, 0.114838, 0.113468, 0.113468, 0.332171, 0.147582, 0.147582, 0.136022, 0.136022, 0.38215, 0.38215, 0.136022, 0.136022, 0.147582, 0.147582, 0.136893]"
Cn1cc(C2Nc3ccccc3C(=O)N2C2CC2)c(-c2ccncc2)n1,"[-0.268556, 0.24813, -0.096506, -0.135884, 0.254904, -0.437381, 0.250652, -0.212567, -0.056919, -0.150773, -0.075569, -0.180197, 0.510323, -0.667659, -0.229711, 0.105083, -0.250335, -0.250335, 0.111552, 0.102665, -0.175279, 0.115234, -0.433828, 0.115234, -0.175279, -0.443735, 0.136678, 0.136678, 0.136678, 0.174919, 0.036238, 0.330797, 0.131517, 0.107691, 0.110047, 0.104949, 0.072638, 0.123676, 0.123676, 0.123676, 0.123676, 0.130558, 0.096044, 0.096044, 0.130558]"
Cc1ncc(-c2nsc3[nH]cc(Br)c23)o1,"[-0.455494, 0.50625, -0.520008, -0.037217, 0.124981, 0.198034, -0.488565, 0.157619, 0.098717, -0.210442, -0.065731, -0.019744, -0.07832, -0.141379, -0.225799, 0.163326, 0.163326, 0.163326, 0.132722, 0.382922, 0.151476]"
CC(C)Cc1nc2c(c(C(=O)[O-])c1N)COCC2,"[-0.365758, 0.141346, -0.365758, -0.234004, 0.173716, -0.484267, 0.20008, -0.03567, -0.165554, 0.705555, -0.798713, -0.793195, 0.182874, -0.685466, 0.050023, -0.353569, 0.074743, -0.236423, 0.10418, 0.10418, 0.10418, 0.039952, 0.10418, 0.10418, 0.10418, 0.093916, 0.093916, 0.326753, 0.326753, 0.074329, 0.074329, 0.066537, 0.066537, 0.100968, 0.100968]"
S(=O)(=O)(Nc1nccnc1Nc1cc(N)ccc1)c1ccccc1,"[1.226136, -0.62249, -0.62249, -0.533428, 0.300419, -0.367218, 0.048768, 0.018581, -0.394554, 0.266019, -0.433057, 0.26136, -0.352393, 0.316388, -0.742105, -0.28301, -0.058948, -0.279862, -0.131054, -0.06614, -0.08726, -0.053067, -0.08726, -0.06614, 0.369045, 0.107883, 0.10618, 0.342456, 0.144026, 0.360565, 0.360565, 0.122592, 0.10314, 0.102417, 0.124006, 0.127289, 0.121348, 0.127289, 0.124006]"
CCOC(C)c1nccn1Cc1c(Cl)ccc2cccnc12,"[-0.364093, 0.117664, -0.347036, 0.152556, -0.383679, 0.204495, -0.537795, -0.040382, -0.11429, -0.02872, -0.058437, -0.0519, 0.109313, -0.081996, -0.153612, -0.106106, 0.024711, -0.076365, -0.146882, 0.122675, -0.404002, 0.176521, 0.114415, 0.114415, 0.114415, 0.055315, 0.055315, 0.053795, 0.122697, 0.122697, 0.122697, 0.12687, 0.146721, 0.103693, 0.103693, 0.13912, 0.132772, 0.132894, 0.128783, 0.097051]"
O=S(=O)(NCCOc1ccccc1)c1cccc2ncsc12,"[-0.653968, 1.210235, -0.645101, -0.52959, 0.009315, 0.048069, -0.277704, 0.264697, -0.227882, -0.076517, -0.150563, -0.067447, -0.25033, -0.140265, -0.076966, -0.077565, -0.122115, 0.192277, -0.400279, 0.068405, 0.051007, -0.025862, 0.381245, 0.083782, 0.083782, 0.081147, 0.081147, 0.129727, 0.109369, 0.106215, 0.109369, 0.129727, 0.126805, 0.125944, 0.146564, 0.183325]"
Cc1ccc(Cl)c(OCC2COC(C)C[NH2+]2)c1,"[-0.375154, 0.178533, -0.160379, -0.142628, 0.032271, -0.103294, 0.192791, -0.287291, 0.008837, 0.088304, -0.000563, -0.356963, 0.227894, -0.403692, -0.079107, -0.22675, -0.259171, 0.121438, 0.121438, 0.121438, 0.121602, 0.133588, 0.089222, 0.089222, 0.11408, 0.079835, 0.079835, 0.045384, 0.125061, 0.125061, 0.125061, 0.132357, 0.132357, 0.380812, 0.380812, 0.147761]"
S=c1n(C2C3OC(OC3)C(=O)C2)nc(Cc2ccccc2)n1C,"[-0.622428, 0.268564, 0.078713, 0.066339, 0.11265, -0.338425, 0.221896, -0.333343, 0.002578, 0.464333, -0.526866, -0.312477, -0.402812, 0.314106, -0.258906, 0.10955, -0.158766, -0.092425, -0.106145, -0.092374, -0.152092, -0.046782, -0.209409, 0.109173, 0.108269, 0.106183, 0.099736, 0.074281, 0.137153, 0.155591, 0.142751, 0.142636, 0.117142, 0.108322, 0.105966, 0.109553, 0.110371, 0.137712, 0.12301, 0.126673]"
Nc1nc2c(c(C(=O)[O-])c1Br)CCCC2,"[-0.811699, 0.412492, -0.540363, 0.253277, 0.008914, -0.081357, 0.697712, -0.797499, -0.793155, -0.053454, -0.08598, -0.149644, -0.114538, -0.109022, -0.196981, 0.35117, 0.350455, 0.091181, 0.089436, 0.071664, 0.069657, 0.071917, 0.06951, 0.101577, 0.094731]"
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCCN21)NC1CC1,"[-0.637499, 0.55542, -0.176566, -0.068312, -0.506041, 0.401603, -0.232127, 0.592893, -0.608684, 0.200221, -0.178914, -0.054196, -0.108671, -0.079835, -0.094025, 0.335507, -0.505013, 0.033514, -0.177337, 0.008056, -0.157132, -0.399907, 0.150961, -0.263149, -0.263149, 0.147499, 0.147499, 0.132011, 0.118031, 0.121264, 0.102529, 0.077145, 0.077145, 0.100848, 0.100848, 0.089933, 0.089933, 0.358169, 0.077395, 0.123034, 0.123034, 0.123034, 0.123034]"
Cc1ccccc1-c1cnnc(N(CCO)C(C)C)n1,"[-0.376981, 0.132377, -0.161546, -0.086633, -0.110585, -0.122881, -0.052895, 0.269243, -0.084269, -0.187433, -0.358575, 0.450269, -0.145046, -0.061816, 0.106973, -0.63193, 0.209632, -0.389469, -0.389469, -0.446245, 0.122514, 0.122514, 0.122514, 0.115268, 0.108742, 0.111496, 0.118196, 0.130405, 0.082559, 0.082559, 0.05275, 0.05275, 0.444444, 0.053825, 0.119457, 0.119457, 0.119457, 0.119457, 0.119457, 0.119457]"
C[NH+](C)CCCN1C(=O)CCCCc2sc3c(c21)CCCC3,"[-0.242416, 0.068991, -0.242416, -0.039758, -0.182678, -0.007569, -0.302122, 0.623049, -0.53774, -0.294067, -0.100024, -0.120186, -0.140594, -0.068601, -0.039346, -0.015065, -0.043453, 0.048347, -0.144378, -0.117358, -0.119671, -0.142987, 0.142594, 0.142594, 0.142594, 0.339753, 0.142594, 0.142594, 0.142594, 0.116394, 0.116394, 0.098471, 0.098471, 0.078417, 0.078417, 0.12151, 0.12151, 0.082603, 0.082603, 0.074483, 0.074483, 0.095911, 0.095911, 0.080907, 0.080907, 0.072754, 0.072754, 0.075071, 0.075071, 0.085841, 0.085841]"
CCOC(=O)C1CCC(NC(=O)OC(C)(C)C)C([NH3+])C1,"[-0.364608, 0.123218, -0.299127, 0.627733, -0.621817, -0.119325, -0.137334, -0.16798, 0.122088, -0.513284, 0.743821, -0.653168, -0.377505, 0.457354, -0.433657, -0.433657, -0.433657, 0.141596, -0.462661, -0.21094, 0.118931, 0.118931, 0.118931, 0.071849, 0.071849, 0.104468, 0.092195, 0.092195, 0.099614, 0.099614, 0.076983, 0.362012, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.095195, 0.381756, 0.381756, 0.381756, 0.104786, 0.104786]"
Cn1ccsc1=NS(=O)(=O)c1ccc(F)cc1,"[-0.219972, 0.03083, -0.039224, -0.242732, 0.034467, 0.322526, -0.671701, 1.239744, -0.674055, -0.674055, -0.148545, -0.036233, -0.219052, 0.334613, -0.157576, -0.219052, -0.036233, 0.129326, 0.129326, 0.129326, 0.161005, 0.193153, 0.143884, 0.173172, 0.173172, 0.143884]"
CN(CC1CCCCC1O)/C([O-])=N/c1ncnn1C,"[-0.205807, -0.216982, -0.048864, -0.069476, -0.156203, -0.125817, -0.118913, -0.202001, 0.241368, -0.689339, 0.639986, -0.651909, -0.778663, 0.459867, -0.680595, 0.183399, -0.48025, 0.119237, -0.230396, 0.102368, 0.102368, 0.102368, 0.080054, 0.080054, 0.074064, 0.076499, 0.076499, 0.069545, 0.069545, 0.068322, 0.068322, 0.080384, 0.080384, 0.032472, 0.34903, 0.130768, 0.12277, 0.12277, 0.12277]"
Cc1cc(C)c(-c2nnc(SCCS(N)(=O)=O)o2)c(C)c1,"[-0.379735, 0.195544, -0.243986, 0.167635, -0.379834, -0.172587, 0.386671, -0.344058, -0.348167, 0.305863, 0.0038, -0.11576, -0.336006, 1.341747, -0.845619, -0.685759, -0.685759, -0.211789, 0.167635, -0.379834, -0.243986, 0.123161, 0.123161, 0.123161, 0.121967, 0.124447, 0.124447, 0.124447, 0.141556, 0.141556, 0.167698, 0.167698, 0.412689, 0.412689, 0.124447, 0.124447, 0.124447, 0.121967]"
Cn1ncc2c1-c1cccc(Cl)c1S2(=O)=O,"[-0.262902, 0.233443, -0.372978, 0.054131, -0.271128, 0.082586, 0.058589, -0.122382, -0.03431, -0.147568, 0.17065, -0.090284, -0.203596, 1.155989, -0.641324, -0.641324, 0.144969, 0.144969, 0.144969, 0.165779, 0.140765, 0.137182, 0.153775]"
CCc1cc(-c2ccccc2)nn(CC[NH+](C)C)c1=O,"[-0.320073, -0.101949, 0.019954, -0.168216, 0.178791, 0.023532, -0.133366, -0.091027, -0.0982, -0.091027, -0.133366, -0.298806, 0.080728, -0.085903, -0.06205, 0.076733, -0.244788, -0.244788, 0.419608, -0.645334, 0.108631, 0.108631, 0.108631, 0.09336, 0.09336, 0.143987, 0.115596, 0.109813, 0.109342, 0.109813, 0.115596, 0.1198, 0.1198, 0.121488, 0.121488, 0.338691, 0.146921, 0.146921, 0.146921, 0.146921, 0.146921, 0.146921]"
s1c2c([n+](Cc3c4ncccc4ccc3)c1N)ccc(OC)c2,"[0.060865, 0.000677, 0.09528, -0.078251, -0.06216, 0.002754, 0.151513, -0.376291, 0.120199, -0.149074, -0.077222, 0.033081, -0.132909, -0.087601, -0.119922, 0.361474, -0.558851, -0.14145, -0.21759, 0.266702, -0.236995, -0.131198, -0.241549, 0.111011, 0.142225, 0.100206, 0.129518, 0.133449, 0.12426, 0.11953, 0.11881, 0.420438, 0.331731, 0.154139, 0.142766, 0.115266, 0.104845, 0.104801, 0.165518]"
O=C(OC)/C(O)=C/C(=O)/C=C(\O)c1c(OC)cccc1,"[-0.570764, 0.540389, -0.222053, -0.129141, 0.221761, -0.475307, -0.338884, 0.539693, -0.62881, -0.439488, 0.396329, -0.511678, -0.143396, 0.242635, -0.214177, -0.131603, -0.237346, -0.046577, -0.13431, -0.084303, 0.121301, 0.121301, 0.121301, 0.449218, 0.143978, 0.149456, 0.447967, 0.110987, 0.110987, 0.110987, 0.137605, 0.113063, 0.113981, 0.114899]"
Cc1ccccc1C(O)c1cc2c(c(C)c1C)NC(=O)CC2,"[-0.376174, 0.118444, -0.162843, -0.098321, -0.113221, -0.123764, -0.033495, 0.191673, -0.622733, -0.047311, -0.202081, 0.009204, 0.104948, 0.014342, -0.363588, 0.062051, -0.365941, -0.391052, 0.624424, -0.719112, -0.272163, -0.131273, 0.119642, 0.119642, 0.119642, 0.107502, 0.102126, 0.105753, 0.101018, 0.060915, 0.42419, 0.11235, 0.125712, 0.125712, 0.125712, 0.118252, 0.118252, 0.118252, 0.34192, 0.129745, 0.129745, 0.095952, 0.095952]"
O(N1C(N)=NC(N)=NC12CCCCC2)Cc1ccccc1,"[-0.166214, -0.165232, 0.572692, -0.649473, -0.759471, 0.621977, -0.748247, -0.73627, 0.370208, -0.212534, -0.112297, -0.118039, -0.112297, -0.212534, -0.021231, 0.071249, -0.14249, -0.09308, -0.105102, -0.09308, -0.14249, 0.38677, 0.38677, 0.364804, 0.364804, 0.089957, 0.089957, 0.062828, 0.062828, 0.06029, 0.06029, 0.062828, 0.062828, 0.089957, 0.089957, 0.085474, 0.085474, 0.114081, 0.106888, 0.106205, 0.106888, 0.114081]"
N#Cc1c(N)n(CCc2ccccc2)c(=O)c2cccnc12,"[-0.598275, 0.364042, -0.285384, 0.422668, -0.613239, -0.161178, -0.026303, -0.202169, 0.106948, -0.160243, -0.09319, -0.116234, -0.09319, -0.160243, 0.508752, -0.599409, -0.158492, -0.013211, -0.171641, 0.142838, -0.435518, 0.255715, 0.384514, 0.384514, 0.105849, 0.105849, 0.097826, 0.097826, 0.114569, 0.104797, 0.107078, 0.104797, 0.114569, 0.126144, 0.1348, 0.10382]"
COc1ccsc1C(=O)N1CC(C)NCC1(C)C,"[-0.132477, -0.198086, 0.231913, -0.236253, -0.156309, 0.091547, -0.257288, 0.552923, -0.693533, -0.193359, -0.073817, 0.186524, -0.386828, -0.502423, -0.052554, 0.29665, -0.413062, -0.417404, 0.109146, 0.109146, 0.109146, 0.155139, 0.171223, 0.091786, 0.091786, 0.032969, 0.11589, 0.11589, 0.11589, 0.28169, 0.072916, 0.072916, 0.118051, 0.118051, 0.118051, 0.118051, 0.118051, 0.118051]"
Clc1c(CNC(=O)Cc2n(C)ncc2F)ccc(Cl)c1,"[-0.103662, 0.12553, 0.012259, -0.012799, -0.410297, 0.607819, -0.691119, -0.297947, 0.01472, 0.204239, -0.252009, -0.406409, -0.139513, 0.125849, -0.118892, -0.100202, -0.16962, 0.172179, -0.130854, -0.227192, 0.082171, 0.082171, 0.338096, 0.154508, 0.154508, 0.127092, 0.127092, 0.127092, 0.163584, 0.136403, 0.143685, 0.161515]"
Brc1ccc(CCC(=O)Cn2cncc2)cc1,"[-0.159081, 0.105786, -0.143064, -0.135826, 0.107038, -0.161633, -0.27321, 0.541701, -0.527819, -0.192065, 0.043984, 0.097618, -0.548505, -0.039906, -0.12905, -0.135826, -0.143064, 0.129002, 0.121777, 0.090565, 0.090565, 0.139064, 0.139064, 0.153657, 0.153657, 0.140132, 0.127411, 0.157249, 0.121777, 0.129002]"
Cn1c(=O)c(S(=O)CCO)c(O)c2ccccc12,"[-0.219741, -0.077927, 0.504721, -0.669819, -0.364059, 0.630968, -0.715047, -0.298396, 0.151472, -0.635465, 0.369079, -0.465857, -0.121399, -0.101516, -0.115445, -0.042599, -0.196333, 0.182951, 0.125441, 0.125441, 0.125441, 0.141439, 0.141439, 0.056659, 0.056659, 0.447395, 0.458982, 0.137244, 0.120842, 0.118009, 0.129423]"
[O-]C(=O)C1C(c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CCC1,"[-0.810159, 0.718742, -0.846487, -0.128809, -0.078057, 0.359057, -0.515713, -0.092111, 0.504621, -0.629621, -0.246366, -0.002863, -0.104851, -0.321523, 0.60791, -0.636242, -0.17436, -0.023976, -0.101075, -0.325761, 0.271359, -0.34218, -0.144016, -0.123453, -0.139731, 0.094824, 0.091075, 0.087438, 0.091598, 0.077535, 0.079725, 0.105768, 0.103593, 0.103316, 0.107043, 0.10485, 0.085892, 0.070905, 0.103302, 0.108212, 0.109058, 0.326481, 0.084247, 0.087604, 0.060859, 0.082509, 0.075716, 0.084115]"
O=C1OC(Cn2[n+](C)cc(C)c2)CC1(c1ccccc1)c1ccccc1,"[-0.582788, 0.598072, -0.306527, 0.19431, -0.158506, 0.119023, 0.178765, -0.28982, -0.106737, 0.080372, -0.351812, -0.099383, -0.246567, -0.047005, 0.06554, -0.155228, -0.082679, -0.106876, -0.090222, -0.136203, 0.056574, -0.143474, -0.090499, -0.099411, -0.087766, -0.13778, 0.08845, 0.161692, 0.152608, 0.154152, 0.170718, 0.155691, 0.206189, 0.133424, 0.129769, 0.12692, 0.188478, 0.129382, 0.123332, 0.110895, 0.106543, 0.108717, 0.110021, 0.11873, 0.117763, 0.111495, 0.106664, 0.110452, 0.104542]"
CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccsc2)c(F)c1,"[-0.503858, 0.67579, -0.620101, -0.413204, 0.350064, -0.350187, 0.36064, -0.132353, -0.392148, 1.286211, -0.647522, -0.647522, -0.540596, 0.260554, -0.206501, -0.178172, 0.084444, -0.345275, 0.36064, -0.132353, -0.350187, 0.164493, 0.164493, 0.164493, 0.362226, 0.18484, 0.35104, 0.158662, 0.168992, 0.177558, 0.18484]"
CCc1c(Cl)nc(Cl)c(=O)n1-c1ccccc1,"[-0.318874, -0.14275, 0.144597, 0.153226, -0.090973, -0.342592, 0.171975, -0.075217, 0.432229, -0.62138, -0.085941, 0.155052, -0.162976, -0.077133, -0.088763, -0.077133, -0.162976, 0.111564, 0.111564, 0.111564, 0.106926, 0.106926, 0.144028, 0.118517, 0.115996, 0.118517, 0.144028]"
O=C1c2nc3n(c2C(=O)c2n4c(nc21)CCC4)CCC3,"[-0.526317, 0.404917, 0.02677, -0.508941, 0.343866, 0.002943, -0.040671, 0.402836, -0.478821, -0.037286, -0.012824, 0.349487, -0.511479, 0.031062, -0.213599, -0.128876, -0.0234, -0.031841, -0.123763, -0.216339, 0.124807, 0.12591, 0.095413, 0.098501, 0.100073, 0.101389, 0.10323, 0.100627, 0.094053, 0.09613, 0.125143, 0.126999]"
COc1ccc(Cl)cc1N(C(C)C(N)=O)S(C)(=O)=O,"[-0.14261, -0.191764, 0.184523, -0.20429, -0.125481, 0.140048, -0.151186, -0.206985, 0.085617, -0.365884, 0.067607, -0.365629, 0.605822, -0.657107, -0.731097, 1.280605, -0.559675, -0.644518, -0.644518, 0.115545, 0.115545, 0.115545, 0.144618, 0.140979, 0.153032, 0.090107, 0.132496, 0.132496, 0.132496, 0.354921, 0.354921, 0.214608, 0.214608, 0.214608]"
[NH3+]Cc1csc(C2(c3cccs3)CCCC2)n1,"[-0.425591, 0.0026, 0.180221, -0.275671, 0.048618, 0.149829, 0.081403, -0.013661, -0.165041, -0.118523, -0.197074, 0.031618, -0.162373, -0.112978, -0.112978, -0.162373, -0.386252, 0.393013, 0.393013, 0.393013, 0.121412, 0.121412, 0.190516, 0.12737, 0.126024, 0.160909, 0.083241, 0.083241, 0.069645, 0.069645, 0.069645, 0.069645, 0.083241, 0.083241]"
CN1c2oc(Br)cc2C2COCCC12,"[-0.208849, -0.216793, 0.256365, -0.193256, 0.151224, -0.095805, -0.256302, -0.119741, -0.051019, 0.038404, -0.363818, 0.077851, -0.228322, 0.099308, 0.11372, 0.093984, 0.11799, 0.177221, 0.075966, 0.06489, 0.084852, 0.05524, 0.076393, 0.105168, 0.097774, 0.047554]"
CC(C)(C)c1cc(-c2ccncc2)cc(C(C)(C)C)[s+]1,"[-0.398495, 0.235637, -0.388104, -0.397424, 0.062646, -0.153726, 0.167807, 0.095707, -0.175715, 0.117178, -0.418463, 0.113341, -0.172256, -0.149264, 0.058475, 0.237395, -0.394938, -0.391309, -0.396664, 0.253949, 0.12535, 0.117582, 0.135362, 0.123904, 0.123835, 0.132286, 0.1252, 0.117585, 0.134396, 0.163877, 0.150381, 0.098371, 0.103507, 0.145881, 0.163575, 0.124127, 0.11696, 0.133667, 0.124949, 0.131728, 0.126114, 0.133973, 0.117001, 0.124612]"
CCOC(=O)C1(C(C)(C)O)CCN(C(=O)OC(C)(C)C)CC1,"[-0.365225, 0.12238, -0.266136, 0.611982, -0.640446, -0.062504, 0.409516, -0.440792, -0.440792, -0.646837, -0.182082, -0.007403, -0.245215, 0.698704, -0.683935, -0.358301, 0.454981, -0.431828, -0.431828, -0.431828, -0.007403, -0.182082, 0.119518, 0.119518, 0.119518, 0.071054, 0.071054, 0.125313, 0.125313, 0.125313, 0.125313, 0.125313, 0.125313, 0.444678, 0.094505, 0.094505, 0.080554, 0.080554, 0.125514, 0.125514, 0.125514, 0.125514, 0.125514, 0.125514, 0.125514, 0.125514, 0.125514, 0.080554, 0.080554, 0.094505, 0.094505]"
CCCS(=O)(=O)n1cc(CC[NH3+])c2ccccc12,"[-0.320238, -0.047012, -0.334562, 1.207539, -0.603886, -0.593426, -0.239475, -0.086786, -0.010904, -0.183841, 0.055505, -0.458287, -0.030737, -0.134851, -0.123671, -0.098779, -0.190641, 0.140519, 0.110169, 0.110169, 0.110169, 0.081877, 0.081877, 0.175878, 0.175878, 0.148603, 0.105661, 0.105661, 0.090219, 0.090219, 0.402764, 0.402764, 0.402764, 0.117675, 0.106628, 0.108711, 0.125849]"
COC(=O)c1nc(NC(=O)C2CC(=O)OC2(C)C)sc1C,"[-0.132992, -0.218216, 0.591042, -0.626031, -0.021572, -0.486767, 0.35078, -0.406733, 0.588081, -0.539006, -0.1884, -0.32289, 0.689797, -0.65179, -0.344843, 0.39271, -0.431624, -0.431624, 0.028855, 0.091156, -0.368068, 0.114685, 0.114685, 0.114685, 0.379045, 0.155112, 0.174518, 0.174518, 0.132095, 0.132095, 0.132095, 0.132095, 0.132095, 0.132095, 0.139439, 0.139439, 0.139439]"
ClC1(Cl)S(=O)(=O)OCCOS1(=O)=O,"[-0.00534, -0.116633, -0.00534, 1.1266, -0.507779, -0.507779, -0.304551, 0.030891, 0.030891, -0.304551, 1.1266, -0.507779, -0.507779, 0.113137, 0.113137, 0.113137, 0.113137]"
COC(=O)C1=C(C)N(CC2CCCO2)C(=O)NC1c1cccs1,"[-0.127809, -0.250056, 0.618324, -0.631139, -0.324147, 0.290648, -0.4218, -0.201052, -0.096522, 0.196622, -0.185415, -0.152821, 0.075792, -0.356508, 0.652296, -0.70472, -0.455811, 0.168279, -0.043959, -0.16681, -0.116559, -0.194114, 0.056666, 0.112597, 0.112597, 0.112597, 0.141543, 0.141543, 0.141543, 0.107056, 0.107056, 0.039947, 0.092882, 0.092882, 0.084932, 0.084932, 0.054263, 0.054263, 0.373496, 0.086513, 0.139115, 0.126982, 0.163873]"
Fc1c(N2CCOCC2)cc2n(NC)cc(C([O-])=O)c(=O)c2c1,"[-0.138921, 0.214457, 0.090919, -0.215101, -0.074988, 0.04324, -0.351291, 0.047503, -0.07989, -0.224104, 0.131698, 0.110341, -0.303956, -0.202846, 0.00351, -0.265287, 0.737499, -0.821522, -0.82077, 0.408263, -0.664879, -0.083696, -0.21042, 0.098723, 0.064666, 0.059134, 0.083846, 0.058559, 0.081227, 0.097028, 0.064795, 0.121369, 0.308709, 0.09171, 0.116849, 0.108213, 0.170387, 0.145026]"
[NH3+]CCC(O)CNc1cccc(Cl)c1Cl,"[-0.447862, 0.065188, -0.233626, 0.24199, -0.62669, -0.058709, -0.40048, 0.196967, -0.213598, -0.055502, -0.200594, 0.105592, -0.1233, -0.030014, -0.088676, 0.408601, 0.394868, 0.392179, 0.092276, 0.08029, 0.103423, 0.106407, 0.050611, 0.434785, 0.083152, 0.072993, 0.274057, 0.127164, 0.115578, 0.132931]"
O=C([O-])C1(C(F)(F)F)CC[NH+](Cc2ccccc2)C1,"[-0.785482, 0.693115, -0.776111, -0.176718, 0.738838, -0.246499, -0.246499, -0.246499, -0.163592, -0.035505, 0.007798, -0.103898, 0.06373, -0.149617, -0.094628, -0.096124, -0.094628, -0.149617, -0.059048, 0.116409, 0.116409, 0.117593, 0.117593, 0.329283, 0.136614, 0.136614, 0.125458, 0.110474, 0.109604, 0.110474, 0.125458, 0.134501, 0.134501]"
Cc1nn(C)c(N)c1Cn1c(C)c(C)sc1=O,"[-0.372226, 0.225987, -0.564223, 0.122394, -0.238123, 0.278606, -0.704586, -0.23925, 0.000627, -0.129309, 0.145313, -0.381294, -0.023775, -0.338398, -0.084609, 0.440011, -0.622206, 0.127043, 0.127043, 0.127043, 0.12472, 0.12472, 0.12472, 0.368924, 0.368924, 0.10693, 0.10693, 0.132381, 0.132381, 0.132381, 0.126973, 0.126973, 0.126973]"
Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,"[-0.398655, 0.244845, -0.190817, 0.219292, -0.232887, 0.178571, -0.442776, 0.435243, -0.57025, 0.218387, -0.362772, 0.081281, 0.077557, 0.263936, -0.556523, 0.170657, -0.168439, -0.103797, -0.102212, -0.175698, 0.103736, -0.098563, 0.154267, 0.154267, 0.154267, 0.174977, 0.123725, 0.160192, 0.130456, 0.112481, 0.112242, 0.133012]"
O=C(Nc1nncn1-c1ccccc1)C1OCCc2ccccc21,"[-0.595831, 0.559474, -0.440871, 0.407257, -0.354919, -0.368046, 0.11313, -0.095298, 0.168946, -0.169707, -0.077202, -0.09973, -0.077202, -0.169707, 0.048669, -0.326146, 0.079539, -0.21429, 0.080588, -0.154712, -0.095078, -0.104302, -0.122871, -0.014908, 0.375359, 0.176072, 0.137831, 0.118318, 0.115077, 0.118318, 0.137831, 0.082634, 0.064744, 0.064744, 0.102323, 0.102323, 0.116398, 0.108361, 0.111608, 0.091272]"
s1c(N)nc(CC(=O)N[C@@H]2C(=O)N3N(CC(C#N)=C3C([O-])=O)C2)c1,"[-0.011666, 0.419517, -0.650063, -0.6372, 0.26498, -0.319692, 0.616814, -0.63525, -0.430962, 0.060337, 0.496877, -0.530072, -0.097733, -0.125213, -0.05658, -0.080357, 0.341021, -0.527757, 0.04394, 0.684265, -0.763486, -0.762004, -0.102724, -0.340793, 0.393658, 0.39902, 0.151178, 0.142432, 0.359485, 0.122608, 0.095931, 0.105302, 0.101236, 0.111779, 0.161172]"
[O]N1[C](C)c2c(cc(OC)c(OC)c2)N[C@@H]1c1c2c(ccc1)OCO2,"[-0.65473, 0.232173, 0.1811, -0.386634, -0.112829, 0.215862, -0.322596, 0.185416, -0.220168, -0.123945, 0.118211, -0.202109, -0.132373, -0.234292, -0.450177, 0.197515, -0.060702, 0.114146, 0.16489, -0.199053, -0.105331, -0.150999, -0.27956, 0.223417, -0.266155, 0.14105, 0.14105, 0.14105, 0.154298, 0.101463, 0.101463, 0.101463, 0.101463, 0.101463, 0.101463, 0.131707, 0.344355, 0.057891, 0.143656, 0.112724, 0.107729, 0.092317, 0.092317]"
O=C(NC1(C(F)(F)F)OCCO1)c1ccccc1,"[-0.627311, 0.573653, -0.506641, 0.422027, 0.661412, -0.231658, -0.231658, -0.231658, -0.348667, 0.048784, 0.048784, -0.348667, -0.05864, -0.106989, -0.093772, -0.084793, -0.093772, -0.106989, 0.368276, 0.089717, 0.089717, 0.089717, 0.089717, 0.122367, 0.115297, 0.114082, 0.115297, 0.122367]"
O=c1c(S(=O)(=O)[O-])c[nH]cc1S(=O)(=O)[O-],"[-0.63728, 0.471118, -0.303128, 1.32591, -0.777738, -0.777738, -0.78229, 0.131775, -0.186995, 0.131775, -0.303128, 1.32591, -0.777738, -0.777738, -0.78229, 0.16012, 0.399333, 0.16012]"
CCC(CO)NC1=Nc2ccc(C(C)(C)C)cc2S(=O)(=O)N1,"[-0.323244, -0.137974, 0.124441, 0.061363, -0.60741, -0.427052, 0.581306, -0.63592, 0.275291, -0.171948, -0.092721, 0.037077, 0.234151, -0.384407, -0.384407, -0.384407, -0.123457, -0.246079, 1.285369, -0.662439, -0.662439, -0.560945, 0.102493, 0.102493, 0.102493, 0.08452, 0.08452, 0.057448, 0.06654, 0.06654, 0.422125, 0.339961, 0.125513, 0.119535, 0.110397, 0.110397, 0.110397, 0.110397, 0.110397, 0.110397, 0.110397, 0.110397, 0.110397, 0.121957, 0.416137]"
O=C1C(OC)=CC(=O)C2=C1CCc1c(cccc1)O2,"[-0.463624, 0.383834, 0.206435, -0.166026, -0.137399, -0.375465, 0.439927, -0.509122, 0.129509, -0.105712, -0.129866, -0.153327, 0.01735, 0.190259, -0.200483, -0.083911, -0.110257, -0.140534, -0.218701, 0.122121, 0.121276, 0.125714, 0.174215, 0.101045, 0.101295, 0.098095, 0.102319, 0.139715, 0.112923, 0.110488, 0.117907]"
CCn1c(=O)oc2cc(N3C(C)C[NH2+]CC3C)ccc12,"[-0.358671, 0.047821, -0.179367, 0.667642, -0.64684, -0.274916, 0.191796, -0.253573, 0.192239, -0.332146, 0.135673, -0.381129, -0.060215, -0.179813, -0.060886, 0.138067, -0.382396, -0.175013, -0.150606, 0.065535, 0.119118, 0.119118, 0.119118, 0.093753, 0.093753, 0.157811, 0.04979, 0.120798, 0.120798, 0.120798, 0.113655, 0.113655, 0.372147, 0.372147, 0.113655, 0.113655, 0.04979, 0.120798, 0.120798, 0.120798, 0.127471, 0.143376]"
Cc1occc1C([NH3+])Cc1ccc2ccccc2n1,"[-0.424666, 0.248468, -0.183474, 0.012396, -0.249539, -0.134492, 0.207593, -0.474541, -0.281019, 0.301301, -0.199437, -0.066641, 0.025489, -0.134191, -0.100403, -0.074042, -0.177713, 0.214664, -0.490981, 0.145792, 0.145792, 0.145792, 0.128978, 0.162447, 0.091678, 0.397568, 0.397568, 0.397568, 0.123315, 0.123315, 0.132482, 0.127844, 0.115602, 0.113719, 0.114477, 0.117293]"
O=C([O-])c1ccc2nc(C=Cc3nccn3CC(F)(F)F)ccc2c1,"[-0.820269, 0.718118, -0.821373, -0.050478, -0.100294, -0.163254, 0.212334, -0.497666, 0.282293, -0.136945, -0.172858, 0.283427, -0.531039, -0.02844, -0.112226, 0.022097, -0.276778, 0.776292, -0.255361, -0.255361, -0.255361, -0.182927, -0.069506, 0.032861, -0.166194, 0.124952, 0.120934, 0.110905, 0.147001, 0.129861, 0.1589, 0.191395, 0.191395, 0.138363, 0.125214, 0.129988]"
Clc1c(C2(O)N3C(=NCC3)c3c2cccc3)ccc(Cl)c1,"[-0.099966, 0.147966, -0.08871, 0.391688, -0.628351, -0.271411, 0.333481, -0.590469, 0.02729, -0.022507, -0.033958, -0.022384, -0.10761, -0.071439, -0.093492, -0.094201, -0.071921, -0.165044, 0.176867, -0.132747, -0.232139, 0.442928, 0.08383, 0.079714, 0.082572, 0.075496, 0.109224, 0.115412, 0.116582, 0.123364, 0.120911, 0.140672, 0.158352]"
Cc1ccccc1-c1scnc1C1COCC[NH2+]1,"[-0.379179, 0.124321, -0.15932, -0.086865, -0.106721, -0.126953, 0.002696, -0.072584, 0.079144, 0.014985, -0.365901, 0.103384, 0.067264, 0.008729, -0.305655, 0.034317, -0.032818, -0.199045, 0.120495, 0.120495, 0.120495, 0.115407, 0.109364, 0.111631, 0.115334, 0.166678, 0.112511, 0.087126, 0.087126, 0.085086, 0.085086, 0.116421, 0.116421, 0.365259, 0.365259]"
CC(=O)c1ccccc1Sc1nnnn1C1CCCC1,"[-0.488478, 0.535099, -0.505695, -0.068408, -0.110856, -0.072315, -0.081091, -0.117591, 0.033824, -0.033753, 0.186761, -0.351756, -0.128981, -0.12316, 0.085554, 0.106518, -0.174695, -0.11752, -0.112679, -0.173439, 0.164968, 0.164968, 0.164968, 0.135042, 0.121358, 0.121617, 0.12947, 0.063534, 0.092747, 0.092747, 0.068938, 0.068938, 0.068938, 0.068938, 0.092747, 0.092747]"
C=CCN(C(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-])C(C)C,"[-0.337465, -0.050099, -0.037127, -0.18903, 0.500472, -0.651894, -0.100398, -0.124118, -0.138599, -0.128011, -0.125422, -0.113591, 0.708041, -0.825082, -0.829987, 0.211605, -0.392697, -0.392697, 0.137738, 0.137738, 0.098244, 0.097518, 0.097518, 0.080199, 0.083397, 0.083397, 0.096529, 0.094465, 0.078388, 0.078388, 0.095163, 0.054352, 0.117178, 0.117178, 0.117178, 0.117178, 0.117178, 0.117178]"
c1ccc(C[NH+]2CCC3(CC2)C[NH2+]Cc2ccoc23)cc1,"[-0.098627, -0.092195, -0.148939, 0.062443, -0.103404, -0.009049, -0.027432, -0.222907, 0.074951, -0.203535, -0.031684, -0.074631, -0.188592, -0.013089, -0.055931, -0.243916, 0.01251, -0.143285, 0.088436, -0.148698, -0.093184, 0.110049, 0.11048, 0.127403, 0.134686, 0.134686, 0.326729, 0.115665, 0.115665, 0.11878, 0.11878, 0.11878, 0.11878, 0.115665, 0.115665, 0.127864, 0.127864, 0.372787, 0.372787, 0.123842, 0.123842, 0.159886, 0.132192, 0.127403, 0.11048]"
O=C(NCc1ccccc1)C([NH+]1CCOCC1)NC(=O)C,"[-0.610273, 0.508183, -0.37305, -0.007237, 0.07, -0.149124, -0.096875, -0.10379, -0.093407, -0.149072, 0.107428, -0.038132, -0.085957, 0.047016, -0.324458, 0.052322, -0.078016, -0.443801, 0.674613, -0.658076, -0.497607, 0.345222, 0.088983, 0.083139, 0.117877, 0.108879, 0.107902, 0.108062, 0.113009, 0.142709, 0.331549, 0.133304, 0.128355, 0.089237, 0.075766, 0.072585, 0.092476, 0.12377, 0.121443, 0.36683, 0.164059, 0.168945, 0.165213]"
Cc1ccoc1C(=O)NCC(C)(CC(C)C)NC(=O)c1occc1C,"[-0.35624, 0.125233, -0.270566, 0.05562, -0.12932, -0.025626, 0.524211, -0.709176, -0.37186, -0.068764, 0.291683, -0.425953, -0.249669, 0.13899, -0.366105, -0.362945, -0.430014, 0.570329, -0.704325, -0.017046, -0.147083, 0.033056, -0.26601, 0.079833, -0.351192, 0.126165, 0.126165, 0.126165, 0.163675, 0.14032, 0.33267, 0.085286, 0.085286, 0.126748, 0.126748, 0.126748, 0.082421, 0.082421, 0.043648, 0.103328, 0.103328, 0.103328, 0.103328, 0.103328, 0.103328, 0.356017, 0.14032, 0.163675, 0.126165, 0.126165, 0.126165]"
CNC(=O)N1CC2C[NH2+]CC(C1)C2(O)C(F)(F)F,"[-0.148316, -0.416368, 0.633746, -0.733633, -0.263283, -0.026707, -0.101144, -0.040384, -0.262148, -0.040384, -0.101144, -0.026707, 0.109104, -0.549301, 0.685708, -0.242999, -0.242999, -0.242999, 0.097993, 0.097993, 0.097993, 0.341686, 0.100917, 0.100917, 0.126088, 0.129903, 0.129903, 0.380985, 0.380985, 0.129903, 0.129903, 0.126088, 0.100917, 0.100917, 0.436863]"
O=C([O-])C1C2C=CC(C2)C1C1[NH2+]CCc2cccc(F)c21,"[-0.810252, 0.709167, -0.866763, -0.167222, 0.023628, -0.144645, -0.168513, -0.019424, -0.181496, -0.075801, 0.109421, -0.233134, 0.007948, -0.197654, 0.095833, -0.176365, -0.052262, -0.240792, 0.262927, -0.127206, -0.137246, 0.088353, 0.076926, 0.120494, 0.121871, 0.087156, 0.08804, 0.08804, 0.08571, 0.084641, 0.35713, 0.35713, 0.111105, 0.111105, 0.11453, 0.11453, 0.118621, 0.115085, 0.149382]"
CS(=O)(=O)c1cnc(C2CCC[NH2+]C2)nc1N,"[-0.559227, 1.231507, -0.653674, -0.701889, -0.348343, 0.177219, -0.483551, 0.444446, -0.093103, -0.145066, -0.152544, -0.003074, -0.197173, -0.023472, -0.546432, 0.5152, -0.623751, 0.219425, 0.210665, 0.211149, 0.124593, 0.092863, 0.089352, 0.07969, 0.102109, 0.090192, 0.106245, 0.1005, 0.370658, 0.384186, 0.099383, 0.115776, 0.373161, 0.39298]"
O=C(NCCc1c[nH]c(=O)[nH]c1=O)C1CC2(CC[NH2+]CC2)C[NH2+]1,"[-0.656039, 0.529202, -0.382185, 0.039546, -0.168363, -0.161972, 0.089966, -0.378881, 0.721113, -0.720334, -0.475117, 0.568751, -0.650197, 0.035994, -0.234247, 0.138956, -0.215914, 0.000218, -0.209738, 0.000484, -0.222327, -0.061974, -0.191633, 0.348102, 0.073145, 0.073145, 0.101525, 0.101525, 0.168494, 0.408282, 0.399177, 0.141723, 0.11302, 0.11302, 0.109096, 0.109096, 0.103424, 0.103424, 0.380281, 0.380281, 0.103424, 0.103424, 0.109096, 0.109096, 0.117767, 0.117767, 0.358678, 0.358678]"
O=c1[nH]nc2c(Sc3cccc(F)c3)nc3ccccc3n12,"[-0.659779, 0.615353, -0.232864, -0.315482, 0.205114, 0.156837, -0.056151, 0.092849, -0.154403, -0.048795, -0.221902, 0.31028, -0.165456, -0.263513, -0.349674, 0.145056, -0.150541, -0.092703, -0.07391, -0.172458, 0.14505, -0.164979, 0.399408, 0.125863, 0.125126, 0.150848, 0.163242, 0.129625, 0.11493, 0.117205, 0.125822]"
S1C(c2ncc(O)cc2O)=N[C@](C([O-])=O)(C)C1,"[-0.10295, 0.197678, 0.009802, -0.362342, -0.074307, 0.327103, -0.526705, -0.303316, 0.288776, -0.495609, -0.465213, 0.197551, 0.66776, -0.794899, -0.791191, -0.387686, -0.188745, 0.124977, 0.468256, 0.175108, 0.419949, 0.124285, 0.124595, 0.119223, 0.113045, 0.134856]"
Cn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1,"[-0.250836, 0.110555, 0.116491, -0.450332, -0.089631, 1.21939, -0.587542, -0.587542, -0.368997, 0.200244, -0.208723, -0.10546, -0.104842, -0.191048, 0.081847, -0.189561, -0.069145, 0.055443, -0.361278, 0.055443, -0.069145, -0.062014, 0.139271, 0.139271, 0.139271, 0.177682, 0.133365, 0.109332, 0.109874, 0.120352, 0.078623, 0.078623, 0.069927, 0.069927, 0.069927, 0.069927, 0.078623, 0.078623, 0.194064]"
N#CC(C#N)(c1nnc(C(C#N)(C#N)C(C)(C)C)cc1)C(C)(C)C,"[-0.410417, 0.294939, -0.024515, 0.297811, -0.428618, 0.175894, -0.189072, -0.19894, 0.1718, -0.023743, 0.29766, -0.432531, 0.30133, -0.418574, 0.254451, -0.412246, -0.406505, -0.40501, -0.082281, -0.093095, 0.253494, -0.403196, -0.405405, -0.404234, 0.131411, 0.124437, 0.140462, 0.124321, 0.126018, 0.141154, 0.13781, 0.125057, 0.123358, 0.173846, 0.17681, 0.122578, 0.123418, 0.143099, 0.138974, 0.12379, 0.126225, 0.121544, 0.142442, 0.124251]"
O=c1c2c(oc(CO)c1-c1c(OC)cc(OC)cc1)cc(O)cc2,"[-0.62023, 0.432099, -0.17886, 0.275015, -0.17743, 0.230578, 0.043169, -0.577021, -0.196041, -0.071376, 0.241805, -0.216592, -0.131142, -0.362589, 0.296929, -0.23818, -0.128729, -0.27606, -0.086658, -0.346528, 0.38204, -0.543341, -0.258235, -0.034941, 0.079399, 0.110679, 0.38033, 0.106816, 0.106301, 0.115307, 0.149986, 0.103882, 0.103636, 0.113506, 0.132657, 0.122223, 0.170973, 0.477449, 0.155421, 0.113757]"
O=C1N(C)C(=O)C(c2c3c([nH]c2C)cccc3)=C1C(=O)NCCCC,"[-0.537568, 0.520246, -0.18846, -0.197601, 0.496636, -0.512556, 0.019772, -0.143447, -0.027638, 0.162871, -0.30518, 0.290966, -0.409844, -0.18585, -0.106513, -0.12666, -0.119781, -0.275833, 0.571451, -0.671473, -0.409276, 0.037281, -0.158021, -0.070501, -0.326011, 0.120746, 0.120746, 0.120746, 0.378403, 0.142298, 0.142298, 0.142298, 0.13153, 0.108667, 0.10929, 0.099341, 0.336907, 0.07163, 0.07163, 0.077687, 0.077687, 0.064578, 0.064578, 0.09731, 0.09731, 0.09731]"
NC(=O)c1ccc(NC2C3C[NH2+]CC23)cc1Cl,"[-0.679958, 0.645914, -0.733631, -0.174213, -0.072908, -0.228964, 0.272861, -0.399005, 0.068129, -0.123688, -0.000117, -0.1934, -0.000117, -0.123688, -0.290578, 0.15627, -0.135636, 0.388439, 0.388439, 0.126132, 0.122684, 0.329607, 0.083797, 0.126269, 0.105852, 0.105852, 0.370298, 0.370298, 0.105852, 0.105852, 0.126269, 0.157087]"
COC(=O)CC1(Cc2ccccc2)C(=O)CC(C)(C)CC1=O,"[-0.124728, -0.27046, 0.664035, -0.610945, -0.322231, -0.057925, -0.208864, 0.095973, -0.152583, -0.086591, -0.106993, -0.086591, -0.152583, 0.494966, -0.501278, -0.339821, 0.276414, -0.393653, -0.393653, -0.339821, 0.494966, -0.501278, 0.112188, 0.112188, 0.112188, 0.150796, 0.150796, 0.105287, 0.105287, 0.113599, 0.107347, 0.107384, 0.107347, 0.113599, 0.133876, 0.133876, 0.115022, 0.115022, 0.115022, 0.115022, 0.115022, 0.115022, 0.133876, 0.133876]"
CC(C)C(C1C(=O)CCCC1=O)C1C(=O)CCCC1=O,"[-0.365482, 0.088841, -0.365482, 0.007306, -0.27523, 0.528089, -0.53583, -0.275908, -0.090119, -0.275908, 0.528089, -0.53583, -0.27523, 0.528089, -0.53583, -0.275908, -0.090119, -0.275908, 0.528089, -0.53583, 0.112542, 0.112542, 0.112542, 0.054879, 0.112542, 0.112542, 0.112542, 0.065204, 0.147016, 0.129865, 0.129865, 0.092955, 0.092955, 0.129865, 0.129865, 0.147016, 0.129865, 0.129865, 0.092955, 0.092955, 0.129865, 0.129865]"
[NH3+]C(c1ccccc1)c1ncc(Br)cc1F,"[-0.463339, 0.109125, 0.029657, -0.144453, -0.086717, -0.09745, -0.086717, -0.144453, 0.066626, -0.335876, 0.040398, 0.092659, -0.087627, -0.203875, 0.230559, -0.125018, 0.397784, 0.397784, 0.397784, 0.12493, 0.115972, 0.112913, 0.1124, 0.112913, 0.115972, 0.121664, 0.196385]"
[O-]C(=O)c1nc2n(C)c(-c3cocc3)c(C3CCCCC3)c2cc1,"[-0.807301, 0.680506, -0.808131, 0.113879, -0.501388, 0.264006, -0.037731, -0.205248, 0.06827, -0.018007, -0.009806, -0.147159, 0.022999, -0.24105, -0.096372, 0.035931, -0.151503, -0.122777, -0.117292, -0.121883, -0.153276, -0.0886, -0.055272, -0.210201, 0.110375, 0.110917, 0.11561, 0.14545, 0.130118, 0.158136, 0.056946, 0.068733, 0.058243, 0.060625, 0.062694, 0.060646, 0.062385, 0.065005, 0.065116, 0.0616, 0.066265, 0.11913, 0.129413]"
O=C(NCC[NH2+]CCO)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.628908, 0.566914, -0.373024, -0.000846, -0.03794, -0.170483, -0.051003, 0.091299, -0.613502, -0.414621, 0.454815, -0.498553, -0.111201, 0.087942, -0.244813, -0.244813, 0.178628, -0.147362, 0.41795, -0.638661, -0.127537, -0.126048, -0.112742, -0.196926, 0.321376, 0.095321, 0.095321, 0.111434, 0.111434, 0.349298, 0.349298, 0.113946, 0.113946, 0.074962, 0.074962, 0.441921, 0.406208, 0.089636, 0.129194, 0.129194, 0.129194, 0.129194, 0.077796, 0.077796, 0.076144, 0.076144, 0.07774, 0.07774, 0.106122, 0.106122]"
CCc1cnn2c(Cl)cc(C3CCCO3)nc12,"[-0.326949, -0.076951, -0.079549, -0.008912, -0.407182, 0.090845, 0.245779, -0.050233, -0.308375, 0.253661, 0.148795, -0.175706, -0.152068, 0.071602, -0.357774, -0.418452, 0.228634, 0.102915, 0.102915, 0.102915, 0.080479, 0.080479, 0.148588, 0.169879, 0.071918, 0.085071, 0.085071, 0.085714, 0.085714, 0.060588, 0.060588]"
CN1C(=O)C2(N=C(N)N=C3Sc4ccccc4N23)c2ccccc21,"[-0.205744, -0.1058, 0.436429, -0.580252, 0.266043, -0.703633, 0.645301, -0.690649, -0.63151, 0.346137, 0.045105, -0.026222, -0.116463, -0.103891, -0.075535, -0.170597, 0.145962, -0.170853, -0.102015, -0.086306, -0.119172, -0.068711, -0.184443, 0.13634, 0.126621, 0.126621, 0.126621, 0.381387, 0.381387, 0.137074, 0.11872, 0.117313, 0.11447, 0.127364, 0.113065, 0.115398, 0.13444]"
[NH+](=CN(c1c2c(nc3c1cccc3)cccc2)C)C,"[-0.197371, 0.222592, -0.055256, 0.109748, -0.032269, 0.24367, -0.47951, 0.241076, -0.031402, -0.128555, -0.077244, -0.06377, -0.171514, -0.171139, -0.059201, -0.080822, -0.125877, -0.237853, -0.185036, 0.352171, 0.173417, 0.11774, 0.116671, 0.119944, 0.123554, 0.122766, 0.115806, 0.118429, 0.1172, 0.139282, 0.150913, 0.138713, 0.111558, 0.125573, 0.135999]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@](O)(CC)[C@H](O)[C@H]1CO,"[-0.351134, 0.224738, -0.139796, 0.285321, -0.539482, 0.286105, -0.581297, 0.455687, -0.635549, -0.041364, -0.464525, 0.158815, 0.209113, -0.59162, -0.175709, -0.319446, 0.114858, -0.616439, 0.10435, 0.073662, -0.630376, 0.078572, 0.088538, 0.389586, 0.389586, 0.125665, 0.425842, 0.089318, 0.089318, 0.112278, 0.112278, 0.112278, 0.077871, 0.431335, 0.075241, 0.068695, 0.068695, 0.43899]"
Cn1ncc2c1CCCC2NC(=O)C(C)(c1ccccc1)[NH+](C)C,"[-0.248641, 0.191263, -0.468275, -0.045756, -0.131798, 0.089669, -0.178312, -0.105818, -0.182399, 0.174115, -0.416268, 0.497398, -0.589774, 0.10971, -0.425578, 0.008904, -0.125343, -0.089886, -0.086173, -0.089886, -0.125343, 0.034939, -0.24116, -0.24116, 0.128068, 0.128068, 0.128068, 0.125278, 0.098471, 0.098471, 0.081681, 0.081681, 0.094716, 0.094716, 0.061099, 0.340505, 0.15214, 0.15214, 0.15214, 0.121001, 0.111013, 0.112219, 0.111013, 0.121001, 0.329693, 0.143732, 0.143732, 0.143732, 0.143732, 0.143732, 0.143732]"
CN1CCCC(CC(=O)[O-])(c2cccs2)C1=O,"[-0.220208, -0.091618, -0.024271, -0.142459, -0.168146, 0.038957, -0.318187, 0.731329, -0.882174, -0.79529, 0.02612, -0.179035, -0.126181, -0.211085, 0.048253, 0.465926, -0.64353, 0.112179, 0.112179, 0.112179, 0.068804, 0.068804, 0.083201, 0.083201, 0.092699, 0.092699, 0.120924, 0.120924, 0.134718, 0.128251, 0.160835]"
S(=O)(=O)(N[C@H](CSC)C)c1cc(N(C)C)c(C)cc1,"[1.226761, -0.663897, -0.663897, -0.578808, 0.247214, -0.194501, -0.153889, -0.346058, -0.398768, -0.119438, -0.151942, 0.119642, -0.1778, -0.228108, -0.228108, 0.123307, -0.371656, -0.137046, -0.086349, 0.36736, 0.06095, 0.110446, 0.110446, 0.140529, 0.140529, 0.140529, 0.116518, 0.116518, 0.116518, 0.119742, 0.100881, 0.100881, 0.100881, 0.100881, 0.100881, 0.100881, 0.127027, 0.127027, 0.127027, 0.1289, 0.127994]"
CCc1nnc2sc(-c3ccccc3)cc(=O)n12,"[-0.312507, -0.165337, 0.343759, -0.339635, -0.365967, 0.238581, 0.091219, 0.104607, 0.042635, -0.128489, -0.089424, -0.086776, -0.089424, -0.128489, -0.322082, 0.587489, -0.541919, -0.181476, 0.108656, 0.108656, 0.108656, 0.118364, 0.118364, 0.122354, 0.116371, 0.113127, 0.116371, 0.122354, 0.18996]"
S1c2c(cccc2)NC(=O)[C@@H]1CN(O)C(=O)C,"[-0.097496, -0.031091, 0.189855, -0.19038, -0.090276, -0.112387, -0.123578, -0.411384, 0.582574, -0.643136, -0.139157, -0.067155, -0.01003, -0.478925, 0.570337, -0.628666, -0.482959, 0.141097, 0.112193, 0.113725, 0.123314, 0.38585, 0.139663, 0.111214, 0.111214, 0.430453, 0.165044, 0.165044, 0.165044]"
CCOC1CCCN(c2nc(Cc3ccc(F)cc3)no2)C1,"[-0.368684, 0.122258, -0.366706, 0.180334, -0.200852, -0.137751, -0.010854, -0.135148, 0.493174, -0.638914, 0.403026, -0.244937, 0.093892, -0.117877, -0.231352, 0.295553, -0.173896, -0.231352, -0.117877, -0.410954, -0.127531, -0.092517, 0.114755, 0.114755, 0.114755, 0.052765, 0.052765, 0.048539, 0.089964, 0.089964, 0.092938, 0.092938, 0.084775, 0.084775, 0.130949, 0.130949, 0.11578, 0.148646, 0.148646, 0.11578, 0.097265, 0.097265]"
COc1c(Cl)cc(Cl)cc1-c1ncc(N)nn1,"[-0.12561, -0.269208, 0.171375, 0.066588, -0.080617, -0.193339, 0.164727, -0.120364, -0.1712, -0.05793, 0.343793, -0.346737, 0.043139, 0.393791, -0.818527, -0.290237, -0.212947, 0.099224, 0.099224, 0.099224, 0.167706, 0.138997, 0.147702, 0.375614, 0.375614]"
C[C@H](C(=O)[O-])[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2Cc1cccnc1,"[-0.340959, -0.114537, 0.708806, -0.819497, -0.855903, 0.035236, -0.22272, 0.12161, -0.18343, -0.18343, 0.12161, -0.22272, -0.041954, -0.098989, 0.025817, -0.082293, -0.131174, 0.106146, -0.416655, 0.059635, 0.111837, 0.111837, 0.111837, 0.0691, 0.061068, 0.102549, 0.102549, 0.093587, 0.10244, 0.10244, 0.10244, 0.10244, 0.093587, 0.102549, 0.102549, 0.310586, 0.135509, 0.135509, 0.147746, 0.128881, 0.096523, 0.107845]"
N#Cc1cc2cc(Br)ccc2oc1=O,"[-0.476165, 0.338281, -0.135343, 0.009658, -0.015634, -0.138433, 0.096089, -0.123564, -0.074768, -0.177791, 0.260839, -0.233336, 0.600896, -0.596473, 0.188239, 0.163454, 0.148676, 0.165377]"
CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccco3)C12,"[-0.395134, 0.214288, -0.487028, 0.651173, -0.750005, -0.247545, -0.204437, 0.244216, -0.483654, 0.661297, -0.749677, -0.210844, -0.204319, 0.035024, 0.158451, -0.234857, -0.200008, 0.021172, -0.171442, -0.154808, 0.117925, 0.117925, 0.117925, 0.049931, 0.367676, 0.117984, 0.117984, 0.117984, 0.053442, 0.345591, 0.11136, 0.11136, 0.11136, 0.096187, 0.163917, 0.149743, 0.13481, 0.105038]"
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,"[-0.498983, 0.49, -0.124104, 0.364622, -0.526002, -0.207913, 0.087416, -0.392021, 0.165661, -0.304455, -0.051953, 0.010313, -0.36213, -0.181613, -0.038483, -0.04035, -0.149865, -0.177119, 0.09483, -0.370384, -0.046094, -0.152408, -0.204982, 0.225601, -0.654784, 0.190789, 0.097441, 0.10871, 0.124471, 0.117026, 0.12776, 0.122888, 0.077501, 0.107964, 0.117276, 0.106837, 0.085932, 0.084508, 0.061841, 0.062557, 0.076698, 0.079112, 0.074437, 0.072135, 0.10652, 0.105717, 0.110708, 0.057021, 0.071918, 0.075422, 0.08396, 0.079725, 0.019622, 0.438703]"
s1c(N2C(=O)O[C@@]3([C@@H]4CC[N@H+](C3)CC4)C2)cc(C)c1C,"[-0.044456, 0.122469, -0.18489, 0.694745, -0.641237, -0.343867, 0.25793, -0.06678, -0.173028, -0.03859, 0.043014, -0.142666, -0.040895, -0.17636, -0.107271, -0.302984, 0.089186, -0.348477, 0.012918, -0.345266, 0.103521, 0.095721, 0.102801, 0.112123, 0.112157, 0.348099, 0.150601, 0.150232, 0.111337, 0.118255, 0.105491, 0.102878, 0.124313, 0.123764, 0.147031, 0.114103, 0.123024, 0.11652, 0.11924, 0.126781, 0.128511]"
Cc1ccc(S(=O)(=O)N2C(C)CCCC2CO)c(F)c1,"[-0.384777, 0.226024, -0.176675, -0.044428, -0.261461, 1.145409, -0.629802, -0.629802, -0.356649, 0.188395, -0.38398, -0.189051, -0.115715, -0.184855, 0.102387, 0.087308, -0.630417, 0.317606, -0.144314, -0.288691, 0.130804, 0.130804, 0.130804, 0.133023, 0.132722, 0.05652, 0.118232, 0.118232, 0.118232, 0.082299, 0.082299, 0.076296, 0.076296, 0.083368, 0.083368, 0.070783, 0.058935, 0.058935, 0.439231, 0.172306]"
N#Cc1nc(Br)sc1Br,"[-0.441685, 0.302645, 0.12935, -0.351461, 0.163757, 0.011706, 0.185746, -0.044012, 0.043953]"
N#Cc1c(O)cc(Br)cc1Br,"[-0.510032, 0.337549, -0.144384, 0.37071, -0.49843, -0.299357, 0.182369, -0.093442, -0.237342, 0.131447, -0.072033, 0.478789, 0.189082, 0.165073]"
CCN(C)C(=O)c1cccc(C(=O)NC(C(C)(C)C)C(F)(F)F)c1,"[-0.354516, 0.025172, -0.097397, -0.236766, 0.490546, -0.67945, -0.029773, -0.10479, -0.075085, -0.101413, -0.040855, 0.558412, -0.647303, -0.411238, -0.080796, 0.24973, -0.391563, -0.391563, -0.391563, 0.729117, -0.247727, -0.247727, -0.247727, -0.12607, 0.114616, 0.114616, 0.114616, 0.078416, 0.078416, 0.11647, 0.11647, 0.11647, 0.126987, 0.119117, 0.129427, 0.319711, 0.118311, 0.117122, 0.117122, 0.117122, 0.117122, 0.117122, 0.117122, 0.117122, 0.117122, 0.117122, 0.132601]"
S(Cc1n2c(nc1C)cccc2)CCNc1c(=O)c(=O)c1N,"[-0.175526, -0.183914, 0.010442, 0.010847, 0.299785, -0.648667, 0.226107, -0.37741, -0.202236, -0.065909, -0.159803, -0.009168, -0.168918, 0.035778, -0.3299, 0.036041, 0.247714, -0.576426, 0.258435, -0.514653, 0.149391, -0.533535, 0.132683, 0.132683, 0.129778, 0.129778, 0.129778, 0.147097, 0.119505, 0.135237, 0.134398, 0.112278, 0.112278, 0.071904, 0.071904, 0.325237, 0.393496, 0.393496]"
Cc1c(F)ccc(-c2nc(C(=O)[O-])cs2)c1F,"[-0.341734, -0.071548, 0.268091, -0.145074, -0.249518, -0.051626, -0.108952, 0.182981, -0.425225, 0.064821, 0.681619, -0.810659, -0.816741, -0.204528, 0.086866, 0.226526, -0.129807, 0.127613, 0.127813, 0.132165, 0.158643, 0.117079, 0.181197]"
[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,"[0.621079, -0.484856, -0.052628, 0.481917, -0.352614, -0.315097, -0.115361, 0.122256, -0.318118, 0.321539, -0.208957, 0.669182, -0.673765, -0.477779, 0.568835, -0.654009, -0.082904, -0.342633, 0.042925, -0.298881, 0.221517, -0.638245, 0.514455, 0.186915, 0.218355, 0.200567, 0.086111, 0.066505, 0.415508, 0.119406, 0.122122, 0.133418, 0.121309, 0.135462, 0.133643, 0.061863, 0.45096]"
O1N=C(c2cc3c(cc2)OCO3)OC1c1ncccc1,"[-0.18911, -0.372073, 0.349571, -0.022508, -0.214486, 0.162933, 0.181692, -0.194498, -0.108288, -0.2598, 0.217528, -0.265514, -0.289804, 0.290474, 0.163012, -0.430426, 0.114858, -0.135062, -0.025268, -0.155055, 0.152375, 0.152272, 0.123364, 0.094785, 0.097089, 0.074817, 0.094631, 0.12895, 0.128327, 0.135214]"
CC(=O)N1CCCC(Cc2nccnc2C(=O)N2CCC(O)CC2)C1,"[-0.482469, 0.594595, -0.709211, -0.166181, -0.037397, -0.14911, -0.162287, 0.021523, -0.24461, 0.220164, -0.35659, 0.072633, 0.060084, -0.329746, 0.029024, 0.470203, -0.626683, -0.153856, -0.021029, -0.228092, 0.272753, -0.666243, -0.228092, -0.021029, -0.058363, 0.155942, 0.155942, 0.155942, 0.086592, 0.086592, 0.086646, 0.086646, 0.079669, 0.079669, 0.062506, 0.10756, 0.10756, 0.116804, 0.12257, 0.091337, 0.091337, 0.100795, 0.100795, 0.028967, 0.437462, 0.100795, 0.100795, 0.091337, 0.091337, 0.087207, 0.087207]"
CCNc1nc2sccn2c1S(=O)(=O)NC(C)(C)C,"[-0.353674, 0.094093, -0.376814, 0.370622, -0.577341, 0.24487, 0.102462, -0.232192, -0.021344, 0.038151, -0.323361, 1.200904, -0.647163, -0.62601, -0.612451, 0.423095, -0.427133, -0.405309, -0.422888, 0.112821, 0.113868, 0.116731, 0.052088, 0.059537, 0.319211, 0.199029, 0.147045, 0.352494, 0.113092, 0.118589, 0.121367, 0.123186, 0.117784, 0.127507, 0.119668, 0.125513, 0.111956]"
O=C1NC(=O)C(c2[nH]c3c(cccc3)c2)=C1NCC[NH3+],"[-0.545966, 0.548929, -0.513789, 0.581368, -0.572917, -0.311739, 0.216634, -0.334589, 0.174846, 0.017551, -0.152211, -0.147018, -0.119305, -0.204507, -0.346583, 0.119546, -0.236759, -0.030568, 0.01999, -0.453963, 0.418076, 0.334231, 0.111386, 0.102884, 0.101907, 0.125758, 0.149503, 0.312051, 0.100898, 0.091261, 0.111969, 0.10932, 0.398056, 0.414316, 0.409433]"
Cc1ncsc1C(C)Nc1cc(C#N)cc(F)c1C,"[-0.380059, 0.230939, -0.449664, 0.019921, 0.061422, -0.128, 0.201596, -0.394249, -0.491485, 0.200785, -0.228783, 0.069505, 0.33108, -0.522565, -0.263639, 0.252867, -0.148607, -0.016814, -0.353493, 0.129823, 0.129823, 0.129823, 0.16251, 0.076541, 0.121541, 0.121541, 0.121541, 0.304129, 0.161258, 0.169087, 0.127208, 0.127208, 0.127208]"
COC(=O)c1nn(C)c(C)c1I,"[-0.123482, -0.243323, 0.613313, -0.586299, -0.004638, -0.393776, 0.203501, -0.256345, 0.17119, -0.388534, -0.161353, -0.020081, 0.11699, 0.11699, 0.11699, 0.137227, 0.137227, 0.137227, 0.142392, 0.142392, 0.142392]"
CC1C[NH2+]C(C(=O)N(C)C2CCCCCC2)C[NH2+]1,"[-0.399042, 0.177474, -0.08526, -0.188868, -0.011144, 0.46453, -0.636047, -0.132603, -0.246573, 0.120747, -0.180303, -0.111793, -0.12258, -0.12258, -0.111793, -0.180303, -0.072669, -0.214312, 0.133148, 0.133148, 0.133148, 0.115319, 0.147031, 0.147031, 0.36727, 0.36727, 0.148399, 0.130708, 0.130708, 0.130708, 0.057733, 0.083013, 0.083013, 0.070405, 0.070405, 0.063254, 0.063254, 0.063254, 0.063254, 0.070405, 0.070405, 0.083013, 0.083013, 0.151635, 0.151635, 0.370773, 0.370773]"
C[NH2+]Cc1sc(Br)c2c1OCCO2,"[-0.203122, -0.149175, -0.023478, -0.139732, 0.042721, -0.118192, -0.020975, 0.10568, 0.118425, -0.22403, 0.015583, 0.013925, -0.235713, 0.132572, 0.132572, 0.132572, 0.366289, 0.366289, 0.133881, 0.133881, 0.103743, 0.103743, 0.106272, 0.106272]"
o1ncc(Cc2cc3c(cc2)cccc3)c1C1CC[NH2+]CC1,"[-0.069743, -0.32227, 0.005559, -0.057399, -0.176748, 0.106551, -0.208155, 0.069055, 0.056891, -0.138596, -0.15075, -0.149422, -0.103459, -0.101781, -0.149504, 0.14908, -0.030079, -0.186765, 0.002134, -0.207048, 0.00013, -0.182283, 0.161077, 0.103865, 0.106899, 0.118314, 0.114334, 0.111107, 0.113842, 0.108351, 0.108784, 0.112955, 0.09241, 0.10977, 0.102616, 0.105774, 0.096277, 0.375508, 0.381934, 0.105552, 0.105132, 0.099767, 0.110337]"
CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,"[-0.369139, 0.117842, -0.249821, 0.31252, -0.221044, -0.029045, -0.171377, 1.148969, -0.556666, -0.556666, -0.293117, -0.016554, 0.054288, -0.11812, 0.522937, -0.619385, -0.44243, 0.676068, -0.633352, -0.029045, -0.221044, 0.119754, 0.119754, 0.119754, 0.072929, 0.072929, 0.153598, 0.139849, 0.191352, 0.41081, 0.139849, 0.153598]"
O=C(N1CCOCC1)n1c(Cc2ccccc2)nc2ccccc12,"[-0.64843, 0.608529, -0.154065, -0.072817, 0.05226, -0.354053, 0.05226, -0.072817, -0.242023, 0.386843, -0.267153, 0.117731, -0.162237, -0.094359, -0.113339, -0.094359, -0.162237, -0.538285, 0.155656, -0.161761, -0.10964, -0.094562, -0.182262, 0.108218, 0.105815, 0.105815, 0.079533, 0.079533, 0.079533, 0.079533, 0.105815, 0.105815, 0.133165, 0.133165, 0.115455, 0.107996, 0.108438, 0.107996, 0.115455, 0.127725, 0.109034, 0.112839, 0.130242]"
ClCCN(C(=O)C1=CN(CCC)C=CC1)CCCl,"[-0.196903, -0.055701, -0.038567, -0.169866, 0.517169, -0.691924, -0.156334, -0.031948, -0.061745, -0.041725, -0.097731, -0.326099, -0.048668, -0.203761, -0.093601, -0.038567, -0.055701, -0.196903, 0.118937, 0.118937, 0.100167, 0.100167, 0.12884, 0.083124, 0.083124, 0.071621, 0.071621, 0.102, 0.102, 0.102, 0.112603, 0.113408, 0.070912, 0.070912, 0.100167, 0.100167, 0.118937, 0.118937]"
CCOC(=O)c1ccc2nc(C(N)=[NH2+])sc2c1,"[-0.363969, 0.121052, -0.27435, 0.597961, -0.61795, -0.055251, -0.084215, -0.134685, 0.192745, -0.3285, 0.056012, 0.527226, -0.606206, -0.593262, 0.096455, -0.006918, -0.103417, 0.118781, 0.118173, 0.121876, 0.074516, 0.074723, 0.131869, 0.147761, 0.422181, 0.399958, 0.427594, 0.394939, 0.144899]"
CCOC(=O)c1[nH]c2ccccc2c1C1CC[NH2+]CC1,"[-0.36475, 0.123398, -0.280592, 0.566161, -0.601539, -0.047386, -0.302368, 0.191879, -0.200959, -0.090514, -0.135065, -0.128101, -0.054028, -0.023809, 0.003729, -0.188248, -0.000668, -0.193667, -0.000668, -0.188248, 0.118703, 0.118703, 0.118703, 0.069252, 0.069252, 0.350321, 0.13386, 0.107423, 0.107059, 0.113932, 0.066104, 0.098789, 0.098789, 0.102156, 0.102156, 0.369177, 0.369177, 0.102156, 0.102156, 0.098789, 0.098789]"
CCn1ccnc1C(O)c1csc2ccccc12,"[-0.351386, 0.021195, 0.00354, -0.132991, -0.053648, -0.542988, 0.200417, 0.17272, -0.610643, -0.038513, -0.201252, 0.033955, 0.010334, -0.137011, -0.099749, -0.10276, -0.136433, 0.017522, 0.11317, 0.11317, 0.11317, 0.089773, 0.089773, 0.148336, 0.125745, 0.095492, 0.418546, 0.173032, 0.125171, 0.112939, 0.107271, 0.122102]"
S(=O)(=O)(N(CC[NH+]=C(N)N)C)c1c2c(cncc2)ccc1,"[1.125418, -0.59984, -0.594734, -0.261819, -0.055293, 0.010301, -0.423461, 0.671092, -0.699252, -0.731054, -0.209857, -0.167456, 0.106238, 0.020497, 0.093273, -0.410518, 0.100821, -0.193858, -0.077078, -0.083931, -0.041188, 0.114039, 0.088828, 0.073307, 0.103273, 0.384817, 0.417401, 0.325521, 0.409762, 0.413876, 0.103415, 0.138293, 0.104615, 0.106699, 0.106384, 0.130107, 0.132955, 0.135506, 0.132899]"
CC([NH3+])c1oc2c(ccc3ccccc23)c1C(C)(C)C,"[-0.400158, 0.182108, -0.468205, 0.092521, -0.197309, 0.147086, -0.047703, -0.115893, -0.166249, 0.065528, -0.142974, -0.103991, -0.096524, -0.135141, -0.016145, -0.103516, 0.264467, -0.388103, -0.388103, -0.388103, 0.133093, 0.133093, 0.133093, 0.105331, 0.398746, 0.398746, 0.398746, 0.112669, 0.115622, 0.116269, 0.108312, 0.110523, 0.118323, 0.11376, 0.11376, 0.11376, 0.11376, 0.11376, 0.11376, 0.11376, 0.11376, 0.11376]"
C=C1C=Cc2c(cc3oc(C)cc(=O)c3c2O)OC1,"[-0.359595, 0.117155, -0.149637, -0.124783, -0.178161, 0.297913, -0.383368, 0.294444, -0.193083, 0.397153, -0.431756, -0.42044, 0.500508, -0.657428, -0.286733, 0.336453, -0.479804, -0.235073, 0.025338, 0.146412, 0.146412, 0.116375, 0.123083, 0.166692, 0.150945, 0.150945, 0.150945, 0.169406, 0.432471, 0.088605, 0.088605]"
CC(=O)N1C2=C(O)N(C)C(=O)N(C)C2=Nc2ccccc21,"[-0.489252, 0.611286, -0.652908, -0.136555, -0.174809, 0.374608, -0.459378, -0.162363, -0.236178, 0.599119, -0.641217, -0.129013, -0.205048, 0.324792, -0.547005, 0.165118, -0.177569, -0.095213, -0.114788, -0.16372, 0.091418, 0.158932, 0.158932, 0.158932, 0.473629, 0.143027, 0.143027, 0.143027, 0.123467, 0.123467, 0.123467, 0.118781, 0.110057, 0.110201, 0.129727]"
O=c1[nH]cc(C(F)(F)F)c2sc(Br)cc12,"[-0.674101, 0.545935, -0.306681, 0.11164, -0.283368, 0.776087, -0.252507, -0.252507, -0.252507, 0.055373, 0.084034, 0.014535, -0.028802, -0.16522, -0.099012, 0.400484, 0.163964, 0.162651]"
Cc1ccc(C)c(Cc2ccc(C)cc2S(=O)O)c1,"[-0.372086, 0.153588, -0.179542, -0.159398, 0.091766, -0.365153, 0.055611, -0.224914, 0.105129, -0.13434, -0.132924, 0.159367, -0.3748, -0.150167, -0.137919, 0.794778, -0.692128, -0.64985, -0.217825, 0.116186, 0.116186, 0.116186, 0.109441, 0.104198, 0.116511, 0.116511, 0.116511, 0.098706, 0.098706, 0.106458, 0.115412, 0.121839, 0.121839, 0.121839, 0.115687, 0.502188, 0.116403]"
CC[N@@H+]1C[C@H]2CCC[C@]3(C1)C(=O)NC1(CCCCC1)[NH2+][C@H]23,"[-0.358991, 0.002373, -0.006098, -0.068903, -0.030816, -0.172497, -0.131127, -0.177162, -0.03112, -0.086005, 0.560632, -0.64144, -0.48356, 0.393507, -0.25742, -0.109172, -0.128038, -0.109172, -0.25742, -0.275932, 0.072397, 0.126166, 0.126166, 0.126166, 0.118763, 0.118763, 0.346428, 0.126662, 0.126662, 0.098558, 0.096757, 0.096757, 0.083383, 0.083383, 0.103463, 0.103463, 0.129408, 0.129408, 0.38594, 0.122953, 0.122953, 0.080407, 0.080407, 0.070988, 0.070988, 0.080407, 0.080407, 0.122953, 0.122953, 0.348423, 0.348423, 0.1174]"
COCC(C)([NH2+]C1CC1)c1nc(C(C)C)cs1,"[-0.136868, -0.238572, -0.036852, 0.2294, -0.412195, -0.282114, 0.116634, -0.252033, -0.24717, 0.086226, -0.408676, 0.209627, 0.073603, -0.357869, -0.357388, -0.262327, 0.097828, 0.098305, 0.098305, 0.098305, 0.094662, 0.094662, 0.137615, 0.137615, 0.137615, 0.358409, 0.358409, 0.101917, 0.139121, 0.139121, 0.139121, 0.139121, 0.064141, 0.108923, 0.108923, 0.108923, 0.108923, 0.108923, 0.108923, 0.188766]"
Fc1ccc(Cn2c(C(=O)CC(=O)c3[n-]nnn3)ccc2)cc1,"[-0.170518, 0.299752, -0.231962, -0.106071, 0.046205, -0.072771, 0.055732, -0.05467, 0.465688, -0.57864, -0.383814, 0.482177, -0.535425, 0.153519, -0.35996, -0.19723, -0.20564, -0.33001, -0.16998, -0.201961, -0.037098, -0.106848, -0.232358, 0.150167, 0.120165, 0.09835, 0.095513, 0.177755, 0.150121, 0.137067, 0.139194, 0.12812, 0.125104, 0.15033]"
CC(NC(=O)c1c(F)cccc1N(C)C)c1ccccc1,"[-0.385233, 0.185242, -0.425649, 0.5964, -0.681013, -0.272068, 0.292229, -0.15334, -0.259383, -0.039467, -0.213974, 0.187431, -0.147486, -0.214052, -0.226613, 0.044583, -0.156013, -0.094957, -0.11233, -0.100502, -0.140082, 0.121497, 0.121497, 0.121497, 0.065379, 0.342783, 0.150535, 0.118595, 0.12335, 0.101139, 0.101139, 0.101139, 0.101139, 0.101139, 0.101139, 0.113018, 0.105791, 0.10669, 0.105791, 0.113018]"
Nc1cncn1Cc1ccccc1Br,"[-0.718978, 0.303249, -0.211756, -0.541732, 0.07539, -0.069672, -0.059346, 0.03069, -0.132202, -0.091136, -0.073888, -0.14338, 0.062629, -0.115828, 0.355112, 0.355112, 0.137971, 0.12363, 0.115114, 0.115114, 0.123386, 0.113754, 0.116507, 0.130261]"
O=C1O[C@@H](c2cocc2)[C@@]2(C)[C@@]3(O[C@H]13)C(C)=CCC2,"[-0.623731, 0.631985, -0.308006, 0.132885, -0.037132, -0.015926, -0.140514, 0.019242, -0.252066, 0.058845, -0.386043, 0.168266, -0.296202, -0.0781, 0.050225, -0.370761, -0.134508, -0.114442, -0.166094, 0.079725, 0.140352, 0.132976, 0.160382, 0.121402, 0.122067, 0.126108, 0.150251, 0.119304, 0.124276, 0.119969, 0.109775, 0.089099, 0.092721, 0.088958, 0.084711]"
O=S(O)c1ccc2oc3ccc(S(=O)O)cc3c2c1,"[-0.683523, 0.794096, -0.672156, -0.105936, -0.069178, -0.1847, 0.226905, -0.205443, 0.226905, -0.1847, -0.069178, -0.105936, 0.794096, -0.683523, -0.672156, -0.106872, -0.027832, -0.027832, -0.106872, 0.502335, 0.124883, 0.160229, 0.160229, 0.124883, 0.502335, 0.144471, 0.144471]"
Cc1ocnc1C(=O)Nc1nc(Cc2ccc(F)cc2)n[nH]1,"[-0.42079, 0.307668, -0.184704, 0.22729, -0.417909, -0.093717, 0.582062, -0.618884, -0.437973, 0.511368, -0.62323, 0.366399, -0.243376, 0.09398, -0.121327, -0.231156, 0.291637, -0.174296, -0.231156, -0.121327, -0.41873, -0.197856, 0.154234, 0.154234, 0.154234, 0.164042, 0.371724, 0.122538, 0.122538, 0.116372, 0.147153, 0.147153, 0.116372, 0.385434]"
COC(=O)NCC1CC(F)CN1C(=O)c1scc2c1CCCC2,"[-0.119263, -0.307052, 0.734904, -0.695985, -0.459375, -0.021135, 0.114281, -0.272862, 0.263204, -0.239124, -0.113155, -0.169721, 0.53293, -0.660844, -0.203292, 0.073462, -0.254785, 0.061512, 0.03888, -0.150671, -0.122516, -0.119024, -0.148672, 0.1079, 0.1079, 0.1079, 0.354041, 0.086249, 0.086249, 0.070487, 0.125857, 0.125857, 0.057629, 0.099815, 0.099815, 0.169284, 0.087442, 0.087442, 0.07514, 0.07514, 0.072713, 0.072713, 0.084364, 0.084364]"
N#Cc1cnn(C2CCCOc3c(Cl)cccc32)c1N,"[-0.603547, 0.379729, -0.226698, 0.015197, -0.392277, 0.022517, 0.083473, -0.17364, -0.156867, 0.075004, -0.278295, 0.153319, 0.053915, -0.126379, -0.15245, -0.090785, -0.128893, -0.05126, 0.343807, -0.654162, 0.155171, 0.113351, 0.091974, 0.091974, 0.088123, 0.088123, 0.074437, 0.074437, 0.137556, 0.11725, 0.110347, 0.382774, 0.382774]"
Cc1nn(CCO)c(C)c1C1C=CC([NH2+]Cc2cccc(Cl)c2)C1,"[-0.380962, 0.210134, -0.494081, 0.125433, -0.097987, 0.113113, -0.608503, 0.139073, -0.388898, -0.189183, 0.034811, -0.075382, -0.19888, 0.158583, -0.196495, -0.053474, 0.085254, -0.15336, -0.053411, -0.157842, 0.157436, -0.11666, -0.224577, -0.235499, 0.131534, 0.131534, 0.131534, 0.096062, 0.096062, 0.051194, 0.051194, 0.434866, 0.123382, 0.123382, 0.123382, 0.076226, 0.124601, 0.133766, 0.100854, 0.326194, 0.326194, 0.132328, 0.132328, 0.130296, 0.116757, 0.135437, 0.154705, 0.108773, 0.108773]"
O=C([O-])CCc1cc(-c2ccccn2)oc1C(F)(F)F,"[-0.821674, 0.751086, -0.873848, -0.273236, -0.12442, 0.079684, -0.269765, 0.169305, 0.185242, -0.165465, -0.032035, -0.144971, 0.109374, -0.424632, -0.171016, -0.081452, 0.756435, -0.249161, -0.249161, -0.249161, 0.117079, 0.117079, 0.090964, 0.090964, 0.175225, 0.141482, 0.126128, 0.126011, 0.093938]"
Cc1cccc2sc(=NC(=O)c3ccn(C)n3)n(C)c12,"[-0.374713, 0.103026, -0.156915, -0.093796, -0.134291, -0.023511, 0.011017, 0.316994, -0.565048, 0.567318, -0.647486, 0.035846, -0.226885, -0.086042, 0.261508, -0.267822, -0.421458, 0.002969, -0.215503, 0.056779, 0.125597, 0.125597, 0.125597, 0.114257, 0.117103, 0.133081, 0.151336, 0.166798, 0.136865, 0.136865, 0.136865, 0.12935, 0.12935, 0.12935]"
O=c1nc[nH]c(Cl)c1I,"[-0.673976, 0.598876, -0.539334, 0.325044, -0.298113, 0.30036, -0.041691, -0.234557, -0.000198, 0.151085, 0.412504]"
COC(=O)C(C)(C)N(C(=O)Cc1csc(C)n1)C(C)C,"[-0.124153, -0.248105, 0.593521, -0.64092, 0.192803, -0.409799, -0.409799, -0.237138, 0.542745, -0.608461, -0.324422, 0.254022, -0.284583, 0.05145, 0.285578, -0.403199, -0.495526, 0.223103, -0.399386, -0.399386, 0.111056, 0.111056, 0.111056, 0.133009, 0.133009, 0.133009, 0.133009, 0.133009, 0.133009, 0.143317, 0.143317, 0.171287, 0.148237, 0.148237, 0.148237, 0.068457, 0.123224, 0.123224, 0.123224, 0.123224, 0.123224, 0.123224]"
S1(=O)(=O)[C@](CSC2=NCCS2)(C)[C@H](C([O-])=O)N2C(=O)C[C@@H]12,"[1.050743, -0.61124, -0.625475, 0.040788, -0.192288, -0.028205, 0.172834, -0.417904, 0.049374, -0.14269, -0.111412, -0.396269, -0.062352, 0.689287, -0.810795, -0.772521, -0.215498, 0.570749, -0.552308, -0.315193, -0.039428, 0.15794, 0.110099, 0.084476, 0.084905, 0.113304, 0.115304, 0.134413, 0.155054, 0.13965, 0.129127, 0.175192, 0.171336, 0.149002]"
CCOC(=O)c1cccc2nc(C(C)(C)[NH3+])n(CC#N)c12,"[-0.365972, 0.125122, -0.284158, 0.596771, -0.577187, -0.1339, -0.098903, -0.101134, -0.128727, 0.149188, -0.489884, 0.236844, 0.325847, -0.438944, -0.441152, -0.500912, -0.066198, -0.093391, 0.371067, -0.521365, 0.079815, 0.121834, 0.117168, 0.119689, 0.076383, 0.070711, 0.12253, 0.121253, 0.134166, 0.157942, 0.144568, 0.150313, 0.145346, 0.155421, 0.144499, 0.391224, 0.41991, 0.413914, 0.17914, 0.171161]"
CC1(C)[C@H]2CC[C@]1(C)[C@@](C[NH3+])([NH+]1CCCCC1)C2,"[-0.384801, 0.156199, -0.384801, -0.024448, -0.159899, -0.200582, 0.070088, -0.406123, 0.130664, -0.066589, -0.413185, -0.068804, -0.046261, -0.152115, -0.122732, -0.152115, -0.046261, -0.260732, 0.120423, 0.120423, 0.120423, 0.120423, 0.120423, 0.120423, 0.07844, 0.081883, 0.081883, 0.098092, 0.098092, 0.127594, 0.127594, 0.127594, 0.14819, 0.14819, 0.382337, 0.382337, 0.382337, 0.27178, 0.120373, 0.120373, 0.099289, 0.099289, 0.076227, 0.076227, 0.099289, 0.099289, 0.120373, 0.120373, 0.121258, 0.121258]"
Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1O,"[-0.712887, 0.17982, -0.196416, -0.120255, -0.136322, -0.181454, 0.497887, -0.660378, -0.127035, -0.043655, -0.050527, -0.19694, 0.180809, -0.214638, -0.084585, -0.152409, -0.086315, -0.22039, -0.047489, -0.050847, 0.20708, -0.520243, 0.328777, 0.367375, 0.12963, 0.111224, 0.113435, 0.08571, 0.098413, 0.074831, 0.107441, 0.118024, 0.106218, 0.103105, 0.107635, 0.112048, 0.093856, 0.074721, 0.087166, 0.103839, 0.413741]"
CSc1[nH]nc(N)c1C(=O)NCc1ccco1,"[-0.349698, -0.039886, 0.124121, -0.105914, -0.47407, 0.402746, -0.702739, -0.322219, 0.581208, -0.66891, -0.388861, -0.035335, 0.186494, -0.253915, -0.204015, 0.017789, -0.180071, 0.147643, 0.147643, 0.147643, 0.368936, 0.36198, 0.36198, 0.235254, 0.101623, 0.101623, 0.164614, 0.14759, 0.126751]"
CC[NH+](C(C(=O)N1CC[NH2+]CC1)c1cccnc1)C(C)(C)C,"[-0.357129, 0.001923, -0.097642, -0.045302, 0.456706, -0.576172, -0.15555, -0.054321, -0.025835, -0.189772, -0.025835, -0.054321, 0.001408, -0.072096, -0.126066, 0.116402, -0.393593, 0.060881, 0.365083, -0.43077, -0.43077, -0.43077, 0.130687, 0.130687, 0.130687, 0.118848, 0.118848, 0.298556, 0.126563, 0.107824, 0.107824, 0.125391, 0.125391, 0.375147, 0.375147, 0.125391, 0.125391, 0.107824, 0.107824, 0.155052, 0.136077, 0.10044, 0.111886, 0.135784, 0.135784, 0.135784, 0.135784, 0.135784, 0.135784, 0.135784, 0.135784, 0.135784]"
FC(F)(F)c1cnc(N2CC=C([NH+]3CCOCC3)CC2)c(Cl)c1,"[-0.258851, 0.775747, -0.258851, -0.258851, -0.224645, 0.116976, -0.41534, 0.28926, -0.125164, -0.001142, -0.192825, 0.139571, -0.036908, -0.088291, 0.036005, -0.336087, 0.036005, -0.088291, -0.236035, -0.022468, 0.011085, -0.075765, -0.086618, 0.108086, 0.095215, 0.095215, 0.164732, 0.336048, 0.137308, 0.137308, 0.092401, 0.092401, 0.092401, 0.092401, 0.137308, 0.137308, 0.118807, 0.118807, 0.094988, 0.094988, 0.155761]"
CC[NH+](CC)CCOc1ncnc2c1oc1ccccc21,"[-0.362888, 0.005373, -0.013095, 0.005373, -0.362888, -0.083005, 0.034078, -0.214429, 0.373975, -0.487977, 0.278449, -0.463148, 0.176934, 0.016844, -0.172358, 0.220299, -0.198927, -0.060397, -0.119275, -0.085279, -0.083174, 0.12602, 0.12602, 0.12602, 0.112429, 0.112429, 0.323316, 0.112429, 0.112429, 0.12602, 0.12602, 0.12602, 0.1307, 0.1307, 0.09783, 0.09783, 0.10009, 0.153008, 0.115566, 0.117352, 0.123286]"
CC(=O)OCCN(C(C)=O)c1nc2ccccc2n1C,"[-0.514126, 0.723412, -0.623714, -0.302614, 0.040588, -0.058603, -0.240488, 0.635923, -0.492684, -0.652654, 0.376386, -0.595134, 0.16312, -0.159247, -0.113602, -0.100005, -0.180637, 0.083999, -0.048168, -0.222483, 0.161894, 0.165458, 0.180062, 0.09047, 0.088195, 0.108693, 0.106145, 0.169059, 0.178283, 0.163118, 0.12522, 0.109786, 0.111575, 0.130215, 0.131467, 0.138098, 0.122995]"
COC(=O)C1=C(C)NC(=O)C1(Nc1ccccn1)C(F)(F)F,"[-0.128509, -0.243699, 0.616321, -0.629396, -0.343021, 0.381435, -0.420615, -0.403836, 0.561459, -0.543682, -0.008203, -0.41554, 0.38044, -0.248059, -0.022875, -0.200053, 0.096294, -0.410774, 0.738532, -0.250462, -0.250462, -0.250462, 0.109448, 0.109448, 0.109448, 0.155039, 0.155039, 0.155039, 0.395544, 0.344833, 0.14152, 0.112473, 0.11822, 0.089114]"
CCC[NH+]=C(N)N[C@@H](C)c1cccc(NC(C)=O)c1,"[-0.324501, -0.105581, 0.029985, -0.400686, 0.623202, -0.664867, -0.501504, 0.176282, -0.383534, 0.05421, -0.172016, -0.069575, -0.198282, 0.243575, -0.43199, 0.67688, -0.491296, -0.73459, -0.234614, 0.103216, 0.103216, 0.103216, 0.080187, 0.080187, 0.075354, 0.075354, 0.365491, 0.404301, 0.404301, 0.34291, 0.062849, 0.121865, 0.121865, 0.121865, 0.115681, 0.112216, 0.123881, 0.364249, 0.160732, 0.160732, 0.160732, 0.144503]"
Cn1c(=O)c2nc(CC[NH+]3CC[NH2+]CC3)n(C)c2n(C)c1=O,"[-0.197516, -0.190225, 0.502522, -0.637446, -0.105336, -0.495973, 0.332084, -0.261529, -0.023591, -0.006196, -0.08843, -0.041532, -0.196811, -0.039361, -0.093933, -0.021628, -0.23807, 0.198038, -0.105567, -0.219863, 0.599332, -0.648996, 0.123255, 0.129507, 0.123729, 0.147118, 0.155448, 0.119936, 0.110564, 0.333711, 0.151661, 0.151097, 0.137603, 0.136375, 0.380899, 0.378197, 0.136512, 0.13678, 0.152585, 0.154112, 0.147504, 0.136829, 0.134118, 0.134517, 0.134604, 0.133364]"
CC(C)([NH3+])c1nncn1-c1cccc(Br)c1,"[-0.432912, 0.33475, -0.432912, -0.511095, 0.188444, -0.334056, -0.351909, 0.111559, -0.040034, 0.179389, -0.173069, -0.043603, -0.141903, 0.13294, -0.121107, -0.227715, 0.145111, 0.145111, 0.145111, 0.145111, 0.145111, 0.145111, 0.411289, 0.411289, 0.411289, 0.180882, 0.151244, 0.126406, 0.139986, 0.16018]"
CCC(C)C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.323865, -0.092761, -0.070456, -0.343893, 0.601415, -0.616984, -0.451267, 0.469822, -0.61567, 0.172649, -0.23594, 0.144629, -0.159582, -0.173818, -0.159566, 0.073495, -0.062282, -0.224099, 0.102047, 0.102047, 0.102047, 0.071565, 0.071565, 0.098657, 0.115907, 0.115907, 0.115907, 0.356057, 0.149972, 0.131236, 0.135369, 0.133298, 0.133298, 0.133298]"
CSc1cccc(OC2CC2)c1NS(C)(=O)=O,"[-0.34494, -0.096885, -0.002142, -0.161297, -0.05818, -0.226351, 0.190133, -0.252223, 0.160188, -0.266246, -0.266246, 0.093455, -0.57922, 1.346427, -0.556101, -0.67657, -0.67657, 0.141559, 0.141559, 0.141559, 0.117322, 0.115553, 0.132366, 0.078908, 0.12828, 0.12828, 0.12828, 0.12828, 0.361371, 0.209819, 0.209819, 0.209819]"
COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1,"[-0.12584, -0.271466, 0.223981, -0.21523, -0.195475, 0.199465, -0.427907, 0.010431, -0.187902, 0.376513, -0.544162, 0.573177, -0.668034, -0.398249, -0.005926, 0.062958, -0.122866, -0.16074, 0.151856, -0.154319, -0.16074, -0.122866, -0.195475, -0.21523, 0.103005, 0.103005, 0.103005, 0.126784, 0.122157, 0.331203, 0.097459, 0.097459, 0.190315, 0.356327, 0.086671, 0.086671, 0.124507, 0.136013, 0.136013, 0.124507, 0.122157, 0.126784]"
Cc1nc(C(=O)OCC2Cc3cc(F)ccc3O2)c2n1CCCC2,"[-0.425818, 0.362852, -0.566986, -0.08484, 0.595374, -0.62527, -0.294432, -0.003722, 0.19813, -0.220007, 0.032165, -0.264806, 0.266927, -0.176524, -0.229766, -0.185594, 0.19506, -0.326306, 0.153693, -0.056848, -0.019414, -0.150161, -0.119936, -0.184218, 0.147963, 0.154074, 0.145535, 0.09313, 0.098793, 0.071482, 0.116481, 0.116329, 0.154412, 0.147875, 0.139188, 0.093088, 0.088719, 0.086807, 0.095956, 0.081211, 0.087799, 0.105463, 0.106145]"
CCn1nc(C2CC2)nc1C1CCc2ccccc2C1,"[-0.35306, 0.006892, 0.122536, -0.479442, 0.355507, -0.091478, -0.217316, -0.217316, -0.607299, 0.270335, -0.034612, -0.150051, -0.156854, 0.052074, -0.159524, -0.114376, -0.110318, -0.157921, 0.057314, -0.197466, 0.118084, 0.118084, 0.118084, 0.094203, 0.094203, 0.110326, 0.116708, 0.116708, 0.116708, 0.116708, 0.092184, 0.08536, 0.08536, 0.089257, 0.089257, 0.109259, 0.104207, 0.104207, 0.110819, 0.096325, 0.096325]"
CN(CCc1ccncc1)c1ncccc1C1=NCCCN1,"[-0.226363, -0.135748, -0.024656, -0.204299, 0.170433, -0.199323, 0.111731, -0.454155, 0.111731, -0.199323, 0.296571, -0.440898, 0.116253, -0.193832, -0.050497, -0.156372, 0.389577, -0.62207, 0.045855, -0.189245, 0.040829, -0.404032, 0.108302, 0.108302, 0.108302, 0.071956, 0.071956, 0.101686, 0.101686, 0.129025, 0.09053, 0.09053, 0.129025, 0.085455, 0.124358, 0.122986, 0.066408, 0.066408, 0.09058, 0.09058, 0.0696, 0.0696, 0.320555]"
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2,"[-0.434067, 0.37421, -0.547821, -0.023117, -0.106025, -0.098278, 0.224687, -0.055304, 0.122779, -0.116554, 0.343339, -0.491305, 0.307617, -0.570159, 0.17813, -0.165184, -0.089985, -0.10008, -0.160297, 0.084164, -0.08178, -0.172376, -0.103215, -0.142508, 0.153076, 0.153076, 0.153076, 0.134335, 0.168313, 0.131129, 0.112632, 0.117473, 0.111927, 0.112688, 0.112688, 0.083131, 0.083131, 0.098227, 0.098227]"
O=C(OCc1ccccc1)N[C@H](C(=O)N(N(C#N)C)C)[C@H](CC)C,"[-0.669903, 0.739541, -0.321085, 0.0364, 0.064342, -0.149284, -0.095957, -0.106227, -0.095957, -0.149284, -0.478182, 0.023033, 0.456298, -0.570633, -0.052523, -0.004923, 0.404437, -0.584681, -0.261402, -0.262538, 0.042728, -0.103717, -0.325034, -0.371255, 0.085695, 0.085695, 0.114612, 0.108494, 0.107204, 0.108494, 0.114612, 0.357842, 0.096584, 0.135095, 0.135095, 0.135095, 0.130202, 0.130202, 0.130202, 0.069089, 0.074282, 0.074282, 0.101303, 0.101303, 0.101303, 0.113042, 0.113042, 0.113042]"
COC(CNS(=O)(=O)c1ccc(C(F)F)cc1)OC,"[-0.122991, -0.338682, 0.318866, -0.059922, -0.541562, 1.216048, -0.647367, -0.647367, -0.118647, -0.069639, -0.105577, -0.0081, 0.415448, -0.230674, -0.230674, -0.105577, -0.069639, -0.338682, -0.122991, 0.098255, 0.098255, 0.098255, 0.056687, 0.092359, 0.092359, 0.36474, 0.13363, 0.137214, 0.070365, 0.137214, 0.13363, 0.098255, 0.098255, 0.098255]"
Cc1c(C2(C(=O)N3CC[NH2+]CC3)CC2)c2ccccc2n1C,"[-0.384313, 0.161987, -0.172221, 0.02709, 0.488802, -0.659024, -0.164496, -0.057773, -0.038135, -0.194645, -0.038135, -0.057773, -0.230868, -0.230868, -0.031118, -0.14419, -0.141172, -0.125213, -0.19377, 0.095074, -0.022567, -0.21738, 0.132296, 0.132296, 0.132296, 0.100927, 0.100927, 0.120656, 0.120656, 0.379545, 0.379545, 0.120656, 0.120656, 0.100927, 0.100927, 0.12368, 0.12368, 0.12368, 0.12368, 0.108973, 0.104493, 0.106542, 0.120019, 0.117883, 0.117883, 0.117883]"
O=C(OC)C1=C[C@@]2(C)OO[C@]1(C)O[C@H]2c1ccccc1,"[-0.573635, 0.619419, -0.246241, -0.128627, -0.190966, -0.109257, 0.248515, -0.411698, -0.193529, -0.238915, 0.459407, -0.448329, -0.377696, 0.09263, 0.037588, -0.142002, -0.092553, -0.103615, -0.092851, -0.134173, 0.120589, 0.111154, 0.107461, 0.165957, 0.147863, 0.145991, 0.142388, 0.160964, 0.151066, 0.147171, 0.083762, 0.116285, 0.106027, 0.10712, 0.109492, 0.103237]"
CCOC(=O)c1sc2c(C)c(CC)c(C#N)c(N)c2c1N,"[-0.366611, 0.131122, -0.302253, 0.59327, -0.646247, -0.337378, 0.014765, 0.003203, 0.019504, -0.35784, 0.075604, -0.119225, -0.321785, -0.193684, 0.354391, -0.575406, 0.307802, -0.613291, -0.180694, 0.324576, -0.588534, 0.117688, 0.117688, 0.117688, 0.063534, 0.063534, 0.121472, 0.121472, 0.121472, 0.089611, 0.089611, 0.106749, 0.106749, 0.106749, 0.364771, 0.364771, 0.352575, 0.352575]"
O=C([O-])[C@@H]1CC(=O)N(CCC=Cc2ccc(Cl)s2)C1,"[-0.825905, 0.718328, -0.833613, -0.117565, -0.289395, 0.548794, -0.690775, -0.140609, -0.009749, -0.156746, -0.08059, -0.169537, 0.0373, -0.159743, -0.190554, 0.049265, -0.075552, 0.021607, -0.057429, 0.106469, 0.128855, 0.128855, 0.083495, 0.083495, 0.090278, 0.090278, 0.104558, 0.132617, 0.146035, 0.155228, 0.086153, 0.086153]"
Cn1ccnc1-c1c(N)oc(-c2ccccc2)c1C(=O)[O-],"[-0.23055, 0.046897, -0.142361, -0.050541, -0.566712, 0.287201, -0.279903, 0.434985, -0.692924, -0.233144, 0.105675, 0.032114, -0.13773, -0.098617, -0.115999, -0.098617, -0.13773, -0.196232, 0.733853, -0.812928, -0.804788, 0.122309, 0.122309, 0.122309, 0.147863, 0.123968, 0.39208, 0.39208, 0.107065, 0.108594, 0.103816, 0.108594, 0.107065]"
O=C1C(=C(C)C)[C@@H]2C(=O)[C@@H](C)CC[C@]2(O)[C@H](C)C1,"[-0.575373, 0.509681, -0.171737, 0.243227, -0.390685, -0.390685, -0.178181, 0.487819, -0.544356, -0.05391, -0.34806, -0.138099, -0.232413, 0.308236, -0.655374, -0.002352, -0.358584, -0.303473, 0.129006, 0.129006, 0.129006, 0.129006, 0.129006, 0.129006, 0.113355, 0.104748, 0.110009, 0.110009, 0.110009, 0.085526, 0.085526, 0.102157, 0.102157, 0.43738, 0.07667, 0.108628, 0.108628, 0.108628, 0.128426, 0.128426]"
CSc1ncnc(Nc2cnn(Cc3cccc(F)c3)c2)c1C#N,"[-0.348502, -0.00918, 0.235978, -0.459318, 0.305597, -0.446291, 0.413027, -0.330475, 0.137475, -0.104504, -0.408403, 0.203452, -0.099536, 0.106525, -0.178154, -0.054983, -0.242575, 0.307874, -0.169731, -0.279581, -0.19046, -0.224112, 0.335295, -0.50494, 0.152026, 0.152026, 0.152026, 0.106982, 0.36636, 0.129808, 0.11452, 0.11452, 0.118493, 0.117125, 0.149746, 0.148202, 0.183687]"
O=C(OC)[C@H](/N=C/c1ccc(O)cc1)Cc1ccccc1,"[-0.600281, 0.607966, -0.255096, -0.12793, 0.00552, -0.406747, 0.128526, -0.007089, -0.085943, -0.242173, 0.354074, -0.558477, -0.242173, -0.085943, -0.209527, 0.107702, -0.15475, -0.090573, -0.110088, -0.090573, -0.15475, 0.115136, 0.115136, 0.115136, 0.08763, 0.073209, 0.107498, 0.141383, 0.468953, 0.141383, 0.107498, 0.102581, 0.102581, 0.11352, 0.103476, 0.1062, 0.103476, 0.11352]"
COc1ccc(OC)c2c1CC1(CCCC1)NC2=O,"[-0.128097, -0.21958, 0.191948, -0.191142, -0.192692, 0.229348, -0.299373, -0.123221, -0.184934, 0.01943, -0.244511, 0.285431, -0.204888, -0.112675, -0.112675, -0.204888, -0.462621, 0.583146, -0.696307, 0.104852, 0.104852, 0.104852, 0.135629, 0.14402, 0.097207, 0.097207, 0.097207, 0.108672, 0.108672, 0.088099, 0.088099, 0.066463, 0.066463, 0.066463, 0.066463, 0.088099, 0.088099, 0.346881]"
O=C(N1CCCCC1)C1(C(F)(F)F)CC[NH+](Cc2ccccc2)C1,"[-0.645949, 0.47257, -0.144066, -0.034205, -0.140609, -0.122718, -0.147691, -0.010454, -0.146632, 0.726299, -0.226021, -0.241923, -0.236361, -0.181389, -0.029384, 0.008414, -0.100665, 0.06494, -0.15073, -0.091244, -0.097064, -0.093154, -0.151566, -0.080557, 0.082147, 0.086062, 0.079229, 0.090055, 0.073269, 0.071837, 0.09393, 0.081027, 0.082503, 0.079473, 0.128263, 0.124582, 0.124864, 0.12171, 0.310715, 0.139994, 0.145057, 0.119834, 0.109004, 0.109214, 0.109254, 0.134645, 0.154599, 0.148893]"
CCOC1(C(F)(F)F)N=C([O-])N(Cc2ccc(OC)cc2)C1=O,"[-0.369856, 0.14395, -0.333201, 0.150385, 0.690788, -0.240206, -0.240206, -0.240206, -0.815654, 0.659153, -0.716146, -0.239489, -0.02914, 0.034982, -0.113364, -0.226284, 0.260155, -0.254258, -0.128792, -0.226284, -0.113364, 0.467325, -0.574513, 0.116204, 0.116204, 0.116204, 0.057945, 0.057945, 0.098358, 0.098358, 0.108915, 0.128579, 0.106005, 0.106005, 0.106005, 0.128579, 0.108915]"
Ic1ccccc1Cn1cncn1,"[-0.087488, -0.059742, -0.104561, -0.076409, -0.104561, -0.059742, 0.037532, -0.092782, 0.16007, 0.11385, -0.515923, 0.17297, -0.415407, 0.120273, 0.117495, 0.120273, 0.125045, 0.12173, 0.12173, 0.161243, 0.144406]"
CN(C)c1ncc2n1CC[NH+](Cc1ccccc1)C2,"[-0.219372, -0.183364, -0.219372, 0.364321, -0.57593, -0.099334, 0.071902, -0.090538, -0.038091, -0.071012, 0.002656, -0.102584, 0.061991, -0.150051, -0.093804, -0.094858, -0.093804, -0.150051, -0.094868, 0.106551, 0.106551, 0.106551, 0.106551, 0.106551, 0.106551, 0.135647, 0.113096, 0.113096, 0.141265, 0.141265, 0.315564, 0.141114, 0.141114, 0.128341, 0.11118, 0.109964, 0.11118, 0.128341, 0.152845, 0.152845]"
C=Cc1cc2c(c(OC)c1[C@@H]([NH3+])C(=O)[O-])OCO2,"[-0.297404, -0.069801, 0.076111, -0.276501, 0.18647, 0.022179, 0.135996, -0.19526, -0.127612, -0.146412, 0.032751, -0.434086, 0.667725, -0.787314, -0.786311, -0.247437, 0.22785, -0.265486, 0.141241, 0.141241, 0.101103, 0.147343, 0.105674, 0.105674, 0.105674, 0.121861, 0.380471, 0.380471, 0.380471, 0.086658, 0.086658]"
COc1cc(OC)c(-c2cc(C#N)c(=O)n(C)n2)c(OC)c1,"[-0.127849, -0.233969, 0.331097, -0.412547, 0.282774, -0.214096, -0.12719, -0.273628, 0.2096, -0.091282, -0.060416, 0.33275, -0.463514, 0.446577, -0.636194, 0.146954, -0.261831, -0.263846, 0.282774, -0.214096, -0.12719, -0.412547, 0.109353, 0.109353, 0.109353, 0.146017, 0.108987, 0.108987, 0.108987, 0.190253, 0.141133, 0.141133, 0.141133, 0.108987, 0.108987, 0.108987, 0.146017]"
CC(=O)Nc1nnc(SC(C#N)C2CCCCC2)s1,"[-0.51375, 0.699529, -0.651838, -0.408567, 0.316422, -0.347914, -0.238771, 0.084885, 0.000979, -0.066129, 0.329217, -0.504941, 0.029765, -0.160861, -0.120544, -0.126811, -0.120544, -0.160861, 0.057767, 0.177692, 0.177692, 0.177692, 0.394596, 0.153693, 0.075587, 0.080085, 0.080085, 0.072421, 0.072421, 0.067997, 0.067997, 0.072421, 0.072421, 0.080085, 0.080085]"
Cc1occc1C(=O)Cc1nc2ccsc2c(=O)[nH]1,"[-0.431507, 0.328529, -0.163811, 0.017679, -0.213483, -0.213492, 0.521028, -0.503977, -0.381537, 0.480203, -0.539556, 0.265075, -0.196699, -0.132281, 0.115869, -0.247688, 0.582697, -0.689857, -0.392049, 0.154007, 0.154007, 0.154007, 0.143085, 0.150984, 0.177376, 0.177376, 0.158131, 0.182737, 0.343151]"
Nc1ncc2c(n1)Oc1cc3c(cc1=N2)Oc1nc(N)[nH]c(=O)c1N=3,"[-0.653942, 0.629408, -0.545726, 0.121155, 0.001446, 0.39969, -0.599583, -0.184528, 0.197658, -0.276139, 0.193363, 0.204481, -0.282901, 0.202743, -0.411067, -0.175771, 0.416339, -0.636856, 0.64809, -0.650659, -0.465077, 0.555542, -0.672762, -0.126952, -0.374578, 0.396677, 0.396677, 0.120253, 0.171443, 0.171443, 0.410046, 0.410046, 0.410041]"
CC1CCCC(NC(=O)Cn2nnc(COc3ccccc3)n2)C1,"[-0.364445, 0.085797, -0.160736, -0.123111, -0.179347, 0.164246, -0.42882, 0.591536, -0.701003, -0.239314, 0.307621, -0.134498, -0.330129, 0.292857, -0.007917, -0.270197, 0.264665, -0.235312, -0.070312, -0.145813, -0.070312, -0.235312, -0.364136, -0.229983, 0.101871, 0.101871, 0.101871, 0.046702, 0.071907, 0.071907, 0.070899, 0.070899, 0.086411, 0.086411, 0.060268, 0.352776, 0.180387, 0.180387, 0.116889, 0.116889, 0.133162, 0.1096, 0.106886, 0.1096, 0.133162, 0.086612, 0.086612]"
CC(C)(C)OC(=O)Nc1ccc(N2CCCC2)nc1F,"[-0.434346, 0.457756, -0.434346, -0.434346, -0.384742, 0.756561, -0.665857, -0.469281, 0.039771, -0.084981, -0.265056, 0.357494, -0.129726, -0.015886, -0.134718, -0.134718, -0.015886, -0.578689, 0.371921, -0.162085, 0.12595, 0.12595, 0.12595, 0.12595, 0.12595, 0.12595, 0.12595, 0.12595, 0.12595, 0.369882, 0.140791, 0.130525, 0.065284, 0.065284, 0.081318, 0.081318, 0.081318, 0.081318, 0.065284, 0.065284]"
Clc1c(Cl)cc2nc(C(C)C)c(S(=O)(=O)C)nc2c1,"[-0.082554, 0.110371, 0.119906, -0.075927, -0.202753, 0.2021, -0.369544, 0.222011, 0.06097, -0.364706, -0.362294, -0.005971, 1.189668, -0.678056, -0.650689, -0.562062, -0.291875, 0.186007, -0.191123, 0.168761, 0.069929, 0.11477, 0.106217, 0.114649, 0.111553, 0.110367, 0.123503, 0.225065, 0.224408, 0.20703, 0.17027]"
O=C1N(N=Cc2occc2)[C@@H](c2occc2)Nc2c1cccc2,"[-0.625051, 0.491201, -0.078908, -0.255116, 0.019496, 0.160942, -0.174902, 0.057313, -0.200553, -0.202362, 0.183844, 0.137857, -0.181214, 0.027709, -0.200554, -0.216477, -0.416958, 0.256442, -0.184775, -0.070532, -0.1514, -0.053731, -0.217617, 0.129696, 0.135303, 0.153003, 0.165018, 0.066385, 0.129916, 0.150276, 0.162213, 0.339388, 0.105981, 0.110248, 0.112374, 0.135545]"
O=C1CC(c2ccccc2Cl)c2snc(C(=O)[O-])c2N1,"[-0.782995, 0.694618, -0.785611, 0.077911, -0.471364, 0.168088, -0.080026, 0.121834, -0.574515, 0.562862, -0.552802, -0.296443, 0.021087, 0.008264, -0.130522, -0.099446, -0.078209, -0.158038, 0.09636, -0.115616, 0.480659, 0.136314, 0.159968, 0.107641, 0.123259, 0.114093, 0.118194, 0.134434]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccsc2c(=O)[nH]1,"[-0.523623, 0.503067, -0.054345, -0.06906, -0.05888, -0.059566, -0.062907, -0.126703, 1.161267, -0.559222, -0.559222, -0.309142, -0.104765, 0.417848, -0.501079, 0.261065, -0.187484, -0.128921, 0.126181, -0.241397, 0.582559, -0.674518, -0.383288, 0.14145, 0.13353, 0.1364, 0.160169, 0.150007, 0.150007, 0.156501, 0.184464, 0.339608]"
CCOC(=O)c1nc2sc(C3CCCO3)nn2c1CO,"[-0.362968, 0.123488, -0.27929, 0.58269, -0.551552, -0.046483, -0.475421, 0.212182, 0.06092, 0.132408, 0.166263, -0.171253, -0.147244, 0.076793, -0.341613, -0.257839, 0.100114, 0.070941, 0.083501, -0.616514, 0.118241, 0.12214, 0.118615, 0.07582, 0.075375, 0.093608, 0.100576, 0.094297, 0.08868, 0.091082, 0.070855, 0.047577, 0.096876, 0.078809, 0.368326]"
Cn1c(=O)c(-c2ccc3ccccc3n2)c(C#N)c2ccccc12,"[-0.229201, -0.051773, 0.481963, -0.632362, -0.119938, 0.246723, -0.18339, -0.06369, 0.026622, -0.135078, -0.092298, -0.074484, -0.170384, 0.21455, -0.438536, 0.034245, 0.319659, -0.4516, -0.023259, -0.114103, -0.107214, -0.049466, -0.19507, 0.160659, 0.13186, 0.13186, 0.13186, 0.140952, 0.129376, 0.120268, 0.115738, 0.113611, 0.121726, 0.12518, 0.122628, 0.124869, 0.137498]"
Cc1cc(C)c(C(=O)Nc2cccnc2)c(CC(C)(C)C(=O)[O-])c1,"[-0.375479, 0.178035, -0.235197, 0.155246, -0.379672, -0.203173, 0.581411, -0.622565, -0.414527, 0.204575, -0.141776, -0.127524, 0.083712, -0.411919, 0.013158, 0.119798, -0.217606, 0.105803, -0.366129, -0.366129, 0.689003, -0.827389, -0.834335, -0.225938, 0.119776, 0.119776, 0.119776, 0.116802, 0.123693, 0.123693, 0.123693, 0.344366, 0.155951, 0.131021, 0.091646, 0.105105, 0.087157, 0.087157, 0.10901, 0.10901, 0.10901, 0.10901, 0.10901, 0.10901, 0.11495]"
O1[C@@]2(C)[C@@H]1CC[C@@]1(C)O[C@H]1CC(C)(C)[C@@H]1O[C@H]1C2,"[-0.4313, 0.298662, -0.426024, 0.080504, -0.166249, -0.199909, 0.290404, -0.427896, -0.415725, 0.094757, -0.22438, 0.196521, -0.387778, -0.387778, 0.046582, -0.38302, 0.117711, -0.25292, 0.131371, 0.131371, 0.131371, 0.086898, 0.089543, 0.089543, 0.095475, 0.095475, 0.128918, 0.128918, 0.128918, 0.076247, 0.096272, 0.096272, 0.11311, 0.11311, 0.11311, 0.11311, 0.11311, 0.11311, 0.086933, 0.080959, 0.112345, 0.112345]"
OCC1CN(c2ccccc2)C(c2ccccc2F)O1,"[-0.615413, 0.047557, 0.146416, -0.085091, -0.202364, 0.196296, -0.221862, -0.079137, -0.158373, -0.079137, -0.221862, 0.263895, -0.127325, -0.098571, -0.122455, -0.062085, -0.231437, 0.267184, -0.157171, -0.368949, 0.411011, 0.070357, 0.070357, 0.072472, 0.094421, 0.094421, 0.117656, 0.106062, 0.1032, 0.106062, 0.117656, 0.06847, 0.111025, 0.111863, 0.110122, 0.144735]"
CC(C)(C)Nc1nc(C2(c3ccccc3)CC2)no1,"[-0.422749, 0.41411, -0.413282, -0.42906, -0.450116, 0.572842, -0.656642, 0.352839, 0.040482, 0.06025, -0.139475, -0.095928, -0.108632, -0.093992, -0.144387, -0.239138, -0.234099, -0.418518, -0.114921, 0.116883, 0.119759, 0.12394, 0.123604, 0.127581, 0.123254, 0.121407, 0.125319, 0.117946, 0.379795, 0.106739, 0.107846, 0.106857, 0.107754, 0.109382, 0.126942, 0.123223, 0.124296, 0.127891]"
O=C(Nc1ccccc1)n1c(O)cc(=O)n1-c1ccccc1,"[-0.61318, 0.652363, -0.435663, 0.242274, -0.196976, -0.083232, -0.121853, -0.083232, -0.196976, -0.212145, 0.480655, -0.46417, -0.513299, 0.5421, -0.629786, -0.142732, 0.161403, -0.181846, -0.079123, -0.116113, -0.079123, -0.181846, 0.35423, 0.132603, 0.111131, 0.108743, 0.111131, 0.132603, 0.499863, 0.218916, 0.125777, 0.112541, 0.106647, 0.112541, 0.125777]"
CCOc1ccc(C(=O)CC2=C(O)CC(C)(C)CC2=O)cc1,"[-0.368272, 0.119968, -0.267721, 0.293974, -0.247941, -0.059855, -0.101607, 0.486094, -0.574519, -0.259598, -0.219267, 0.374785, -0.49059, -0.303576, 0.256903, -0.385871, -0.39108, -0.319699, 0.483089, -0.628761, -0.061728, -0.221938, 0.118195, 0.118195, 0.118195, 0.067802, 0.067802, 0.138039, 0.118362, 0.125156, 0.125156, 0.466094, 0.129182, 0.129182, 0.111917, 0.111917, 0.111917, 0.111917, 0.111917, 0.111917, 0.118974, 0.118974, 0.118362, 0.138039]"
CC(C)(C)OC(=O)NC1CCC([NH3+])C2(CCC2)C1,"[-0.431947, 0.457462, -0.431947, -0.431947, -0.393945, 0.751648, -0.684637, -0.509492, 0.18193, -0.186362, -0.190654, 0.144014, -0.47809, 0.095707, -0.208693, -0.124113, -0.208693, -0.240538, 0.124387, 0.124387, 0.124387, 0.124387, 0.124387, 0.124387, 0.124387, 0.124387, 0.124387, 0.357106, 0.050257, 0.089734, 0.089734, 0.095885, 0.095885, 0.084829, 0.396033, 0.396033, 0.396033, 0.091487, 0.091487, 0.077644, 0.077644, 0.091487, 0.091487, 0.099025, 0.099025]"
N#CC1(C(N)=O)C(c2ccccc2)CC(=O)CC1c1ccccc1,"[-0.509835, 0.329919, -0.070232, 0.610982, -0.64957, -0.668757, -0.018326, 0.05971, -0.141262, -0.087698, -0.10233, -0.087698, -0.141262, -0.316175, 0.557571, -0.575599, -0.316175, -0.018326, 0.05971, -0.141262, -0.087698, -0.10233, -0.087698, -0.141262, 0.388622, 0.388622, 0.098962, 0.108566, 0.106848, 0.108373, 0.106848, 0.108566, 0.148008, 0.148008, 0.148008, 0.148008, 0.098962, 0.108566, 0.106848, 0.108373, 0.106848, 0.108566]"
C[NH2+]CC1CC[NH+](C(C)c2sc(C)nc2C)C1,"[-0.206646, -0.13027, -0.055449, 0.003192, -0.176582, -0.049215, 0.006733, 0.136681, -0.406101, -0.169492, 0.020143, 0.288268, -0.399055, -0.49384, 0.255593, -0.40259, -0.091092, 0.134377, 0.134377, 0.134377, 0.353143, 0.353143, 0.119966, 0.119966, 0.089125, 0.104936, 0.104936, 0.116836, 0.116836, 0.301097, 0.120811, 0.143756, 0.143756, 0.143756, 0.148387, 0.148387, 0.148387, 0.141467, 0.141467, 0.141467, 0.132484, 0.132484]"
[NH3+]Cc1ccc(-c2nnc3cccc(Cl)n23)cc1,"[-0.437593, 0.002098, 0.06616, -0.135061, -0.115683, -0.002786, 0.251759, -0.34081, -0.410853, 0.311623, -0.192145, -0.026743, -0.21174, 0.228208, -0.058402, -0.090494, -0.115683, -0.135061, 0.397143, 0.397143, 0.397143, 0.111827, 0.111827, 0.130439, 0.12891, 0.16243, 0.142042, 0.174953, 0.12891, 0.130439]"
CC(C)(C)c1ccn(C2(C(=O)[O-])CCN(C(=O)C3CCCO3)CC2)n1,"[-0.382177, 0.222987, -0.377394, -0.378186, 0.147409, -0.311115, -0.078877, 0.127175, 0.078193, 0.651596, -0.783566, -0.796096, -0.212018, 0.00133, -0.166241, 0.463782, -0.666244, 0.089821, -0.179561, -0.147742, 0.072279, -0.359783, -0.011071, -0.206306, -0.39855, 0.109164, 0.109164, 0.109164, 0.109164, 0.109164, 0.109164, 0.109164, 0.109164, 0.109164, 0.152399, 0.141797, 0.104968, 0.104968, 0.083712, 0.083712, 0.079652, 0.09742, 0.09742, 0.088353, 0.088353, 0.058881, 0.058881, 0.083712, 0.083712, 0.104968, 0.104968]"
COC(=O)C1N=c2ccc(F)cc2=C1NC(=O)N1CCOCC1,"[-0.127869, -0.237305, 0.616046, -0.56861, -0.063468, -0.590775, 0.259953, -0.14897, -0.161416, 0.269447, -0.166922, -0.245302, -0.083334, 0.227595, -0.405686, 0.629628, -0.619129, -0.197004, -0.072428, 0.041889, -0.346458, 0.041889, -0.072428, 0.116711, 0.116711, 0.116711, 0.189703, 0.132377, 0.156494, 0.145895, 0.323564, 0.102631, 0.102631, 0.077992, 0.077992, 0.077992, 0.077992, 0.102631, 0.102631]"
COC(=O)C1=C(C)C(c2ccccc2OC)NC(=O)N1,"[-0.13382, -0.213429, 0.579187, -0.594582, -0.01658, 0.062252, -0.373682, 0.126114, -0.071453, -0.112658, -0.137075, -0.068702, -0.24309, 0.223555, -0.218049, -0.133413, -0.475379, 0.70994, -0.776094, -0.439032, 0.115731, 0.115731, 0.115731, 0.125934, 0.125934, 0.125934, 0.077357, 0.107296, 0.108119, 0.110587, 0.128386, 0.10615, 0.10615, 0.10615, 0.372926, 0.357872]"
CCOC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O,"[-0.365837, 0.122547, -0.315883, 0.745858, -0.641204, -0.508485, 0.130844, 0.682612, -0.227771, -0.227771, -0.227771, -0.516912, 0.676624, -0.598665, -0.223006, -0.078318, 0.175412, -0.235111, -0.20415, 0.02557, -0.175904, 0.473769, -0.481412, 0.119794, 0.119794, 0.119794, 0.073641, 0.073641, 0.385382, 0.396305, 0.137468, 0.137468, 0.154442, 0.149278, 0.127954]"
Cc1oc(NC(=O)Cn2c(N)nnc2SCC#N)c(C#N)c1C,"[-0.405017, 0.22177, -0.206325, 0.352603, -0.447809, 0.596793, -0.601021, -0.177557, -0.109465, 0.508486, -0.662495, -0.458053, -0.362435, 0.183152, -0.041259, -0.226412, 0.390814, -0.531243, -0.196598, 0.346473, -0.481832, -0.004016, -0.339753, 0.14388, 0.14388, 0.14388, 0.40124, 0.148649, 0.148649, 0.36177, 0.36177, 0.206662, 0.206662, 0.128051, 0.128051, 0.128051]"
O=S(=O)([O-])CC(S(=O)(=O)[O-])S(=O)(=O)[O-],"[-0.78718, 1.336976, -0.78718, -0.767492, -0.319483, -0.286963, 1.306764, -0.752762, -0.752762, -0.758686, 1.306764, -0.752762, -0.752762, -0.758686, 0.173162, 0.173162, 0.179889]"
N#Cc1c(N2CCOCC2)ccnc1N1CCOCC1,"[-0.560728, 0.345893, -0.231673, 0.234557, -0.120661, -0.074752, 0.045748, -0.338223, 0.045748, -0.074752, -0.293088, 0.14971, -0.464517, 0.337794, -0.185896, -0.073037, 0.040487, -0.352045, 0.040487, -0.073037, 0.098542, 0.098542, 0.0729, 0.0729, 0.0729, 0.0729, 0.098542, 0.098542, 0.147725, 0.098315, 0.092765, 0.092765, 0.074779, 0.074779, 0.074779, 0.074779, 0.092765, 0.092765]"
COc1ccc(C2CC(=O)C(Cc3c[nH]c4ccccc34)C(=O)C2)cc1,"[-0.128499, -0.255493, 0.258311, -0.229369, -0.123703, 0.039462, 0.038511, -0.314626, 0.544204, -0.556539, -0.229802, -0.131059, -0.06216, -0.054817, -0.286019, 0.164982, -0.205618, -0.121905, -0.148851, -0.142753, -0.048874, 0.544204, -0.556539, -0.314626, -0.123703, -0.229369, 0.105528, 0.105528, 0.105528, 0.129654, 0.116843, 0.077699, 0.135203, 0.135203, 0.123052, 0.102855, 0.102855, 0.115339, 0.360655, 0.127236, 0.102968, 0.102622, 0.108979, 0.135203, 0.135203, 0.116843, 0.129654]"
Cn1c(-c2ccc(O)cc2)nnc1C1(O)CCCC1,"[-0.22768, -0.004623, 0.249939, -0.039234, -0.089936, -0.237143, 0.346563, -0.567927, -0.237143, -0.089936, -0.422878, -0.396325, 0.179887, 0.31704, -0.64173, -0.219252, -0.116391, -0.116391, -0.219252, 0.133194, 0.133194, 0.133194, 0.121508, 0.143352, 0.478695, 0.143352, 0.121508, 0.431466, 0.100959, 0.100959, 0.072278, 0.072278, 0.072278, 0.072278, 0.100959, 0.100959]"
Cc1nc(-c2ccc(F)cc2)ccc1CCC(=O)[O-],"[-0.406232, 0.277842, -0.476075, 0.210377, -0.000243, -0.094183, -0.234142, 0.301489, -0.172444, -0.234142, -0.094183, -0.190945, -0.090678, 0.010318, -0.128638, -0.282129, 0.751173, -0.87407, -0.822545, 0.128919, 0.128919, 0.128919, 0.112983, 0.149228, 0.149228, 0.112983, 0.125217, 0.116981, 0.085058, 0.085058, 0.112976, 0.112976]"
COc1ccc(-c2cc(=O)on2-c2ccc(OC)cc2)cc1,"[-0.130504, -0.229983, 0.283824, -0.214313, -0.079084, -0.017748, 0.183625, -0.419606, 0.611208, -0.662168, -0.243663, -0.013432, 0.089135, -0.117422, -0.224531, 0.269991, -0.237699, -0.133027, -0.200847, -0.126764, -0.070972, -0.238224, 0.106706, 0.106294, 0.115358, 0.140367, 0.112555, 0.208748, 0.132501, 0.137328, 0.105782, 0.105985, 0.114935, 0.138267, 0.126753, 0.129894, 0.14073]"
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,"[-0.618709, 0.604236, -0.305159, 0.106582, 0.236547, -0.434089, -0.345264, 0.668478, -0.642455, -0.264046, -0.052705, 0.18087, -0.337501, 0.660595, -0.558371, -0.237134, -0.309139, 3.5e-05, -0.362008, -0.148869, -0.149202, -0.053519, -0.045185, -0.238595, 0.091076, 0.144731, 0.144731, 0.144731, 0.173969, 0.149365, 0.136691, 0.136691, 0.107759, 0.107759, 0.107759, 0.077518, 0.11852, 0.11852, 0.11852, 0.083866, 0.083866, 0.087538, 0.087538, 0.104423, 0.159517, 0.159517]"
COc1ccc(CN2C(=O)CCC2Sc2ccccc2)cc1OC,"[-0.134154, -0.194808, 0.137686, -0.216836, -0.155996, 0.079273, -0.040654, -0.168393, 0.561197, -0.6573, -0.268746, -0.162405, 0.112854, -0.223641, 0.074447, -0.139268, -0.087512, -0.102535, -0.087512, -0.139268, -0.269479, 0.156948, -0.240806, -0.126765, 0.101032, 0.101032, 0.101032, 0.131436, 0.101428, 0.096786, 0.096786, 0.131368, 0.131368, 0.102007, 0.102007, 0.093132, 0.118369, 0.112239, 0.10918, 0.112239, 0.118369, 0.130764, 0.101032, 0.101032, 0.101032]"
CC1CCCC2(C1)NC(N)=Nc1nc3cc4c(cc3n12)OCCCO4,"[-0.363317, 0.089633, -0.162574, -0.115141, -0.225139, 0.398133, -0.26983, -0.517302, 0.65496, -0.681876, -0.756157, 0.494279, -0.695471, 0.169393, -0.27711, 0.127894, 0.138588, -0.286278, 0.117015, -0.217095, -0.283342, 0.075398, -0.211564, 0.077027, -0.293601, 0.103943, 0.103943, 0.103943, 0.049083, 0.077131, 0.077131, 0.073988, 0.073988, 0.108108, 0.108108, 0.104715, 0.104715, 0.371453, 0.39284, 0.39284, 0.149644, 0.134873, 0.072945, 0.072945, 0.095625, 0.095625, 0.072945, 0.072945]"
CC(OC1CCN(C(=O)OC(C)(C)C)C1)c1ccco1,"[-0.400753, 0.183936, -0.373853, 0.214737, -0.21874, -0.010631, -0.225208, 0.688744, -0.681071, -0.361294, 0.458093, -0.425418, -0.436757, -0.437135, -0.080531, 0.143807, -0.250825, -0.206545, 0.0123, -0.162544, 0.120762, 0.12308, 0.123959, 0.061298, 0.050423, 0.091243, 0.103496, 0.067773, 0.088481, 0.124419, 0.126279, 0.123052, 0.121798, 0.129759, 0.125639, 0.126238, 0.122602, 0.132331, 0.088757, 0.083836, 0.161627, 0.147801, 0.125034]"
CC(C)OC(=O)c1nnc2sc(-c3ccccc3)nn12,"[-0.407483, 0.312118, -0.407483, -0.310401, 0.579234, -0.568495, 0.086148, -0.270433, -0.315286, 0.188684, 0.100529, 0.150513, 0.025531, -0.106353, -0.089543, -0.064828, -0.089543, -0.106353, -0.240433, 0.116218, 0.126724, 0.126724, 0.126724, 0.051883, 0.126724, 0.126724, 0.126724, 0.123734, 0.121715, 0.114536, 0.121715, 0.123734]"
C=CC[C@@H]1CC=C[C@H](C)N1C(=O)Cn1ccnc1CC,"[-0.353741, -0.018087, -0.197947, 0.123835, -0.166809, -0.09806, -0.184904, 0.191042, -0.388744, -0.207707, 0.506038, -0.643055, -0.179795, 0.003047, -0.134672, -0.068112, -0.566097, 0.298641, -0.158619, -0.304185, 0.136816, 0.136816, 0.094694, 0.094998, 0.094998, 0.070372, 0.095459, 0.095459, 0.102327, 0.115259, 0.06433, 0.118696, 0.118696, 0.118696, 0.146949, 0.146949, 0.154856, 0.126025, 0.101897, 0.101897, 0.103914, 0.103914, 0.103914]"
CSc1nnc(C(C)(C)C)c(=O)n1NC(C)C,"[-0.345993, 0.0147, 0.239757, -0.349878, -0.183354, 0.051722, 0.239579, -0.387086, -0.387086, -0.387086, 0.440878, -0.551403, -0.000346, -0.364408, 0.226013, -0.382887, -0.382887, 0.155741, 0.155741, 0.155741, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.290383, 0.031958, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614]"
COCCc1nc(C(C)n2ccnc2)n(C2CCCCC2)n1,"[-0.133106, -0.312084, 0.081891, -0.247046, 0.365228, -0.535707, 0.229143, 0.091385, -0.3715, -0.011995, -0.111607, -0.035724, -0.534756, 0.120834, 0.093288, 0.105528, -0.185868, -0.115902, -0.122364, -0.115902, -0.185868, -0.458743, 0.09421, 0.09421, 0.09421, 0.059849, 0.059849, 0.120053, 0.120053, 0.103272, 0.129945, 0.129945, 0.129945, 0.151962, 0.127574, 0.123242, 0.081373, 0.08464, 0.08464, 0.073617, 0.073617, 0.069078, 0.069078, 0.073617, 0.073617, 0.08464, 0.08464]"
Cn1c(C(F)(F)F)nc2c1C(C(O)C[NH3+])CCC2,"[-0.235485, 0.064206, 0.014882, 0.739433, -0.246977, -0.246977, -0.246977, -0.520224, 0.145237, 0.027383, -0.085262, 0.203597, -0.594963, -0.042418, -0.427129, -0.152355, -0.117336, -0.170422, 0.127397, 0.127397, 0.127397, 0.096584, 0.063193, 0.439862, 0.110908, 0.110908, 0.390958, 0.390958, 0.390958, 0.08553, 0.08553, 0.078967, 0.078967, 0.093137, 0.093137]"
O=C1CCC(c2ccccc2)(c2ccccn2)CN1,"[-0.770656, 0.610549, -0.261605, -0.149749, 0.015547, 0.054225, -0.156042, -0.090886, -0.111362, -0.091732, -0.140826, 0.210639, -0.188764, -0.027931, -0.155752, 0.084085, -0.375449, -0.020955, -0.380013, 0.110459, 0.128949, 0.084738, 0.090679, 0.111678, 0.104662, 0.106624, 0.105547, 0.108438, 0.129557, 0.119897, 0.12547, 0.090814, 0.077549, 0.092808, 0.358804]"
CC1CCCC2(C1)OCC(C(=O)NC(C)C)N2C(=O)c1ccco1,"[-0.362398, 0.098525, -0.163736, -0.107288, -0.244074, 0.397082, -0.294387, -0.345577, 0.041927, -0.021571, 0.525389, -0.643523, -0.43244, 0.272437, -0.395247, -0.395247, -0.239539, 0.497034, -0.649055, 0.066504, -0.192023, -0.194722, 0.036851, -0.132181, 0.103112, 0.103112, 0.103112, 0.044525, 0.073996, 0.073996, 0.072822, 0.072822, 0.093608, 0.093608, 0.097977, 0.097977, 0.087914, 0.087914, 0.111433, 0.346646, 0.046673, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.171093, 0.156166, 0.141457]"
Cc1ccc(S(=O)(=O)N2CCNC(C)(C)C2)cc1,"[-0.382801, 0.193573, -0.15002, -0.069853, -0.13657, 1.140252, -0.643868, -0.643868, -0.301757, -0.035528, -0.000525, -0.532407, 0.328712, -0.415924, -0.415924, -0.090813, -0.069853, -0.15002, 0.1278, 0.1278, 0.1278, 0.130304, 0.127462, 0.073457, 0.073457, 0.083574, 0.083574, 0.276924, 0.116414, 0.116414, 0.116414, 0.116414, 0.116414, 0.116414, 0.094398, 0.094398, 0.127462, 0.130304]"
Cc1ccc(-c2noc(C(C)Cn3cccn3)n2)nn1,"[-0.415249, 0.317638, -0.125027, -0.072686, 0.140999, 0.294233, -0.279625, -0.069276, 0.41962, -0.037234, -0.355429, -0.099731, 0.192387, -0.0776, -0.244787, 0.003987, -0.434075, -0.529226, -0.238377, -0.294336, 0.14356, 0.14356, 0.14356, 0.163953, 0.14714, 0.118351, 0.123629, 0.123629, 0.123629, 0.11819, 0.11819, 0.15684, 0.149789, 0.129775]"
C[NH+](C)Cn1cc(CCCC(=O)N2CCCC2)c2ccccc12,"[-0.243745, 0.053512, -0.247395, 0.032614, -0.072753, -0.133046, -0.013768, -0.142382, -0.099409, -0.266062, 0.539055, -0.70888, -0.148961, -0.019111, -0.129258, -0.135575, -0.010284, -0.036387, -0.131382, -0.135603, -0.103698, -0.202181, 0.108863, 0.144453, 0.144453, 0.144453, 0.332509, 0.144453, 0.144453, 0.144453, 0.143045, 0.143045, 0.158941, 0.085377, 0.085377, 0.071777, 0.071777, 0.116975, 0.116975, 0.069235, 0.069235, 0.081574, 0.081574, 0.081574, 0.081574, 0.069235, 0.069235, 0.108984, 0.103665, 0.105639, 0.131796]"
Cn1nccc1CNc1cc(C(F)(F)F)cc2c1OCC(=O)N2,"[-0.254122, 0.19629, -0.464966, 0.000625, -0.295072, 0.102549, -0.03047, -0.385308, 0.167581, -0.229482, -0.123287, 0.767963, -0.258751, -0.258751, -0.258751, -0.234281, 0.148199, 0.052283, -0.197645, -0.094919, 0.584404, -0.67101, -0.396797, 0.130395, 0.130395, 0.130395, 0.129434, 0.157617, 0.086225, 0.086225, 0.325559, 0.148086, 0.151076, 0.129449, 0.129449, 0.399415]"
CC1=NC(c2ccc(Br)cc2)C(O)=C1C[NH3+],"[-0.409085, 0.354822, -0.598578, 0.021191, 0.061394, -0.116941, -0.139898, 0.113074, -0.14917, -0.139898, -0.116941, 0.258915, -0.456523, -0.228434, 0.060392, -0.43442, 0.14249, 0.14249, 0.14249, 0.128705, 0.124075, 0.13339, 0.13339, 0.124075, 0.453739, 0.107779, 0.107779, 0.393233, 0.393233, 0.393233]"
Clc1cc([C@]2(O)OCC(C)(C)[NH2+][C@H]2CC)ccc1,"[-0.146257, 0.160162, -0.181937, -0.010131, 0.421066, -0.616575, -0.357631, -0.02771, 0.318266, -0.425531, -0.429712, -0.289191, 0.056724, -0.122456, -0.322696, -0.129385, -0.064739, -0.160479, 0.130429, 0.456487, 0.117116, 0.085971, 0.139547, 0.139417, 0.136667, 0.129934, 0.137236, 0.138478, 0.366623, 0.356031, 0.117286, 0.103539, 0.086096, 0.110593, 0.107603, 0.095856, 0.122178, 0.11707, 0.134055]"
CCCn1cc(OC(C)=O)c2c1nc(C)n1c3ccccc3nc21,"[-0.321669, -0.09994, -0.020762, -0.018109, -0.196945, 0.190338, -0.267422, 0.71532, -0.515368, -0.57138, -0.253089, 0.272027, -0.513291, 0.447154, -0.43955, -0.142143, 0.098303, -0.170713, -0.108086, -0.099342, -0.172687, 0.164213, -0.591364, 0.358298, 0.102791, 0.102791, 0.102791, 0.076198, 0.076198, 0.092641, 0.092641, 0.160898, 0.171473, 0.171473, 0.171473, 0.154923, 0.154923, 0.154923, 0.123604, 0.108871, 0.111105, 0.126491]"
O=C1OCC=C1/C=C/[C@@H]1C(CO)=CC[C@@H]2[C@@](CO)(C)[C@H](O)CC[C@@]12C,"[-0.625624, 0.596825, -0.321228, 0.034125, -0.089478, -0.065703, -0.135371, -0.072035, -0.064924, 0.000871, 0.090572, -0.62595, -0.167156, -0.144178, -0.058148, 0.045409, 0.086189, -0.641599, -0.384977, 0.213527, -0.609096, -0.205193, -0.174303, 0.139588, -0.38272, 0.123794, 0.123364, 0.163414, 0.11273, 0.108163, 0.074024, 0.061545, 0.060812, 0.435585, 0.090346, 0.083764, 0.090812, 0.061079, 0.04308, 0.066712, 0.383178, 0.106412, 0.110964, 0.113713, 0.041489, 0.43299, 0.090379, 0.093882, 0.077168, 0.077947, 0.111614, 0.112735, 0.108883]"
CCc1nn(C)c(Cl)c1C(=O)N1CCN(CCOC)C(=O)C1,"[-0.313796, -0.124429, 0.210309, -0.445497, 0.192011, -0.254016, 0.117967, -0.028201, -0.286121, 0.542256, -0.645496, -0.120309, -0.061004, -0.059055, -0.12173, -0.069512, 0.035049, -0.307954, -0.129074, 0.512613, -0.686419, -0.160771, 0.103706, 0.103706, 0.103706, 0.095652, 0.095652, 0.135171, 0.135171, 0.135171, 0.108222, 0.108222, 0.093284, 0.093284, 0.094479, 0.094479, 0.072487, 0.072487, 0.09565, 0.09565, 0.09565, 0.135675, 0.135675]"
Cc1ccc(C(=O)C2CC(O)CCC2C(=O)[O-])cc1,"[-0.381852, 0.184768, -0.164083, -0.092506, -0.060846, 0.447276, -0.536786, -0.095478, -0.206979, 0.277995, -0.678907, -0.203185, -0.132456, -0.117322, 0.707308, -0.844643, -0.808682, -0.092506, -0.164083, 0.123716, 0.123716, 0.123716, 0.11896, 0.111083, 0.076164, 0.090852, 0.090852, 0.027622, 0.435023, 0.085983, 0.085983, 0.072382, 0.072382, 0.094491, 0.111083, 0.11896]"
[O-]C(=O)C1=C(c2ccccc2)[C@H](C)[C@H]2N1C(=O)[C@@H]2[C@H](O)C,"[-0.782455, 0.698277, -0.816558, -0.018497, -0.062445, 0.077826, -0.142138, -0.097291, -0.108865, -0.095231, -0.139924, 0.022975, -0.357676, 0.070602, -0.29608, 0.558902, -0.549474, -0.242846, 0.313519, -0.644799, -0.418334, 0.109195, 0.107679, 0.1067, 0.107978, 0.102814, 0.071325, 0.110946, 0.112797, 0.115141, 0.087478, 0.141573, 0.049197, 0.430054, 0.126962, 0.123358, 0.127314]"
CCc1sc(-c2ccc3c(c2)OCO3)cc1C[NH3+],"[-0.320177, -0.111598, -0.003944, 0.005094, -0.001121, 0.059714, -0.145757, -0.199146, 0.15923, 0.166971, -0.246773, -0.278094, 0.219803, -0.277069, -0.228624, -0.028665, 0.024692, -0.441048, 0.104586, 0.104586, 0.104586, 0.09622, 0.09622, 0.116819, 0.145868, 0.143805, 0.091344, 0.091344, 0.144565, 0.110525, 0.110525, 0.395174, 0.395174, 0.395174]"
Cc1ccc(C(=O)C2C3CCC(C3)C2C(=O)[O-])cc1,"[-0.378306, 0.179109, -0.163209, -0.096872, -0.058031, 0.469306, -0.564109, -0.143795, 0.008056, -0.159264, -0.158858, 0.019442, -0.203737, -0.161718, 0.714795, -0.85346, -0.813933, -0.096872, -0.163209, 0.122082, 0.122082, 0.122082, 0.11869, 0.113073, 0.102754, 0.059949, 0.075005, 0.075005, 0.075477, 0.075477, 0.061589, 0.092323, 0.092323, 0.084992, 0.113073, 0.11869]"
CC(C)(C)C1CC(C(F)(F)F)n2ncc(C#N)c2N1,"[-0.390909, 0.220682, -0.390909, -0.390909, 0.122594, -0.240383, -0.064128, 0.745326, -0.2499, -0.2499, -0.2499, 0.033543, -0.389104, 0.031069, -0.219253, 0.376803, -0.599631, 0.298245, -0.380498, 0.115833, 0.115833, 0.115833, 0.115833, 0.115833, 0.115833, 0.115833, 0.115833, 0.115833, 0.061466, 0.119998, 0.119998, 0.149069, 0.156084, 0.338045]"
S1(=O)(=O)c2c(ccc(C([O-])=O)c2)C(C2CCCC2)=C1c1cocc1,"[1.104946, -0.638142, -0.648868, -0.13379, 0.028078, -0.103504, -0.096256, -0.028104, 0.7118, -0.814371, -0.812984, -0.090937, 0.070039, 0.015739, -0.146104, -0.119844, -0.111856, -0.144007, -0.187019, 0.017518, -0.010283, -0.133367, 0.03027, -0.248995, 0.136069, 0.13446, 0.149593, 0.071874, 0.067858, 0.078789, 0.069728, 0.066936, 0.064611, 0.063598, 0.074845, 0.067292, 0.147776, 0.134642, 0.161969]"
COc1cc2cc(C)c3c(=O)c(=O)c3c2cc1OC,"[-0.135403, -0.165602, 0.183511, -0.27683, 0.095025, -0.15306, 0.157089, -0.374929, -0.086308, 0.333916, -0.486449, 0.327277, -0.4773, -0.060844, 0.059525, -0.24344, 0.182547, -0.209608, -0.135403, 0.107765, 0.107765, 0.107765, 0.147791, 0.141506, 0.127807, 0.127807, 0.127807, 0.146973, 0.107765, 0.107765, 0.107765]"
CC(C)N(C(=O)Cn1c(=N)sc2ccccc12)c1ccccc1,"[-0.391553, 0.220674, -0.391553, -0.242108, 0.519409, -0.648011, -0.164214, -0.132285, 0.388012, -0.787295, -0.057337, -0.021984, -0.123405, -0.122256, -0.086174, -0.186921, 0.136429, 0.182391, -0.170492, -0.083126, -0.100085, -0.083126, -0.170492, 0.11925, 0.11925, 0.11925, 0.068889, 0.11925, 0.11925, 0.11925, 0.137221, 0.137221, 0.381496, 0.129261, 0.114648, 0.111971, 0.129384, 0.129977, 0.110523, 0.108911, 0.110523, 0.129977]"
COc1cc2c(c(OC)c1OC)-c1cc(C)cc(C)c1C2C[NH3+],"[-0.128386, -0.216918, 0.18287, -0.294372, 0.054167, -0.11379, 0.134326, -0.22626, -0.130244, 0.014836, -0.217996, -0.139038, 0.047627, -0.225169, 0.163349, -0.371321, -0.243502, 0.120102, -0.372713, -0.055495, -0.069766, 0.032463, -0.423203, 0.101664, 0.101664, 0.101664, 0.154505, 0.100731, 0.100731, 0.100731, 0.100985, 0.100985, 0.100985, 0.111658, 0.117459, 0.117459, 0.117459, 0.112162, 0.121101, 0.121101, 0.121101, 0.109781, 0.097287, 0.097287, 0.389979, 0.389979, 0.389979]"
CC(Nc1cc(C(F)(F)F)cnc1N)c1ccccc1,"[-0.389021, 0.167444, -0.449854, 0.102227, -0.161235, -0.227651, 0.776219, -0.262944, -0.262944, -0.262944, 0.080607, -0.519159, 0.388603, -0.658803, 0.043289, -0.148037, -0.097363, -0.10861, -0.097363, -0.148037, 0.117202, 0.117202, 0.117202, 0.067712, 0.292439, 0.135909, 0.094758, 0.373063, 0.373063, 0.11274, 0.107668, 0.106209, 0.107668, 0.11274]"
CC=CCC(=O)N(C)C[C@H]1CC(=O)N(C2CCCC2)C1,"[-0.326963, -0.063611, -0.129172, -0.255903, 0.542474, -0.671986, -0.127057, -0.227507, -0.062722, 0.016109, -0.301109, 0.550105, -0.713679, -0.173454, 0.149994, -0.184765, -0.108013, -0.110525, -0.183785, -0.069605, 0.111712, 0.111712, 0.111712, 0.0992, 0.094017, 0.127116, 0.127116, 0.116327, 0.116327, 0.116327, 0.08854, 0.08854, 0.073425, 0.133556, 0.133556, 0.055011, 0.081243, 0.081243, 0.065662, 0.065662, 0.065662, 0.065662, 0.081243, 0.081243, 0.079678, 0.079678]"
s1c(C(O)(c2ccccc2)CC[N+]2(C)CCOCC2)ccc1,"[0.062633, -0.051252, 0.313412, -0.602384, 0.007937, -0.144138, -0.092997, -0.110863, -0.092178, -0.139933, -0.265561, -0.071248, 0.202735, -0.292437, -0.122493, 0.03463, -0.335453, 0.037882, -0.125318, -0.167173, -0.118903, -0.206246, 0.436656, 0.110019, 0.106645, 0.104899, 0.104622, 0.115302, 0.11586, 0.128661, 0.100808, 0.125068, 0.159563, 0.1449, 0.166547, 0.134639, 0.143606, 0.106784, 0.076406, 0.105388, 0.07466, 0.144409, 0.146961, 0.136869, 0.128614, 0.161462]"
Cn1cc(N)c(Oc2ccc(Cl)cc2Cl)n1,"[-0.244647, 0.211616, -0.21351, 0.080604, -0.696865, 0.241275, -0.229898, 0.185511, -0.153698, -0.153692, 0.163518, -0.133696, -0.211964, 0.07035, -0.088444, -0.520104, 0.126041, 0.126041, 0.126041, 0.165368, 0.341514, 0.341514, 0.154959, 0.14787, 0.164293]"
CCOC(=O)c1c(C)cn(Cc2ccccc2)c1C,"[-0.361661, 0.117233, -0.263752, 0.615852, -0.666385, -0.308635, 0.091043, -0.353993, -0.202655, 0.008275, -0.076121, 0.079788, -0.152314, -0.090127, -0.108947, -0.090127, -0.152314, 0.208487, -0.399807, 0.116218, 0.116218, 0.116218, 0.064191, 0.064191, 0.113155, 0.113155, 0.113155, 0.139004, 0.105929, 0.105929, 0.109776, 0.106417, 0.105133, 0.106417, 0.109776, 0.133759, 0.133759, 0.133759]"
Clc1cc(-c2oc(/C=N/N3C(=O)NC(=O)C3)nc2)ccc1,"[-0.144445, 0.165017, -0.199794, 0.047105, 0.159876, -0.194247, 0.36694, -0.062406, -0.212331, -0.00348, 0.642823, -0.632908, -0.500693, 0.63508, -0.595355, -0.23507, -0.487787, -0.053502, -0.138405, -0.064018, -0.1661, 0.148065, 0.169055, 0.43461, 0.186858, 0.186858, 0.16618, 0.121995, 0.123459, 0.136619]"
O=C([O-])c1cccc2ncnc(Nc3cccc(O)c3)c12,"[-0.74264, 0.679606, -0.787503, -0.061054, -0.106137, -0.061582, -0.157713, 0.247631, -0.54749, 0.282837, -0.483979, 0.407296, -0.375625, 0.263865, -0.259931, -0.048305, -0.285772, 0.354538, -0.585096, -0.340487, -0.114943, 0.12087, 0.120933, 0.120374, 0.088523, 0.288872, 0.113043, 0.108518, 0.138318, 0.478143, 0.144888]"
Cc1ccc(NC(=O)C2CC(=O)N=C3CCCC(=O)C23)cc1Cl,"[-0.368942, 0.087076, -0.13322, -0.20143, 0.258948, -0.405752, 0.557085, -0.601026, -0.095753, -0.298599, 0.666166, -0.611989, -0.582996, 0.430138, -0.242159, -0.105752, -0.280165, 0.532622, -0.521407, -0.227434, -0.269154, 0.104148, -0.134995, 0.120783, 0.120783, 0.120783, 0.121228, 0.119638, 0.358001, 0.122329, 0.148805, 0.148805, 0.135083, 0.135083, 0.092817, 0.092817, 0.138583, 0.138583, 0.171078, 0.159394]"
O=C([O-])c1nn(CCC=Cc2ccccc2)c2c1CCC2,"[-0.812373, 0.719072, -0.813084, -0.016961, -0.499509, 0.147971, -0.0484, -0.147942, -0.083149, -0.173146, 0.100372, -0.149272, -0.099157, -0.110776, -0.099157, -0.149272, 0.090113, -0.08683, -0.128659, -0.098924, -0.174655, 0.098227, 0.098227, 0.091342, 0.091342, 0.104054, 0.112926, 0.107109, 0.106567, 0.10546, 0.106567, 0.107109, 0.081392, 0.081392, 0.075387, 0.075387, 0.095622, 0.095622]"
Cc1cc(NCCc2c[nH+]cn2C)c(C#N)c(C)n1,"[-0.407263, 0.374161, -0.345392, 0.28797, -0.344915, 0.035066, -0.203707, 0.110481, -0.106003, -0.185486, 0.095715, 0.0605, -0.247923, -0.221637, 0.357487, -0.551948, 0.347778, -0.418904, -0.556881, 0.134156, 0.134156, 0.134156, 0.149035, 0.332397, 0.078152, 0.078152, 0.124393, 0.124393, 0.184193, 0.395313, 0.196288, 0.145802, 0.145802, 0.145802, 0.13957, 0.13957, 0.13957]"
Cn1ccnc1C(c1ccccc1Cl)[NH+]1CC[NH2+]CC1,"[-0.233748, 0.066277, -0.129848, -0.047884, -0.476683, 0.201423, -0.007303, -0.04077, -0.101302, -0.089301, -0.060182, -0.152407, 0.106708, -0.097948, -0.031297, -0.067085, -0.036076, -0.189461, -0.036076, -0.067085, 0.1309, 0.1309, 0.1309, 0.152321, 0.127039, 0.107471, 0.124174, 0.121221, 0.124636, 0.140471, 0.334713, 0.141691, 0.141691, 0.135883, 0.135883, 0.377503, 0.377503, 0.135883, 0.135883, 0.141691, 0.141691]"
COCC(C)(C)CNC(=O)c1nc2ccccc2[nH]c1=O,"[-0.137505, -0.268084, 0.008705, 0.174172, -0.386051, -0.386051, -0.029771, -0.36574, 0.537952, -0.659626, 0.011793, -0.317118, 0.127778, -0.139692, -0.10533, -0.056653, -0.195515, 0.189741, -0.343762, 0.520197, -0.656337, 0.090109, 0.090109, 0.090109, 0.057804, 0.057804, 0.112256, 0.112256, 0.112256, 0.112256, 0.112256, 0.112256, 0.081772, 0.081772, 0.336484, 0.129284, 0.117212, 0.121524, 0.148058, 0.401321]"
O(c1c(O)cc2c(c1)CC[N@@+](O)(C)[C@H]2Cc1cc(O)c(OC)cc1)C,"[-0.208343, 0.138247, 0.217979, -0.535171, -0.239203, -0.037024, 0.064093, -0.269608, -0.173192, -0.097759, 0.341885, -0.467418, -0.325346, 0.050502, -0.219207, 0.112165, -0.273394, 0.223848, -0.550057, 0.116975, -0.219048, -0.130791, -0.210123, -0.173044, -0.128564, 0.445125, 0.132097, 0.137276, 0.101794, 0.122873, 0.139191, 0.131757, 0.465935, 0.162452, 0.182959, 0.167348, 0.110997, 0.106328, 0.108823, 0.137818, 0.453957, 0.113692, 0.10124, 0.10289, 0.12948, 0.113105, 0.104515, 0.105385, 0.114561]"
CC1(C)CC(=O)N2CCc3cc(N4C=[NH+]c5ccccc5C4)c(O)c1c32,"[-0.397234, 0.243373, -0.397234, -0.329203, 0.572167, -0.678647, -0.160225, 0.003522, -0.168057, 0.020915, -0.192473, 0.000427, -0.045615, 0.23292, -0.28571, 0.168604, -0.183828, -0.085254, -0.101068, -0.129725, 0.000103, -0.048607, 0.227107, -0.481452, -0.17116, 0.112232, 0.12587, 0.12587, 0.12587, 0.12587, 0.12587, 0.12587, 0.139626, 0.139626, 0.088354, 0.088354, 0.103858, 0.103858, 0.148178, 0.191828, 0.383639, 0.148303, 0.11726, 0.115996, 0.130021, 0.107158, 0.107158, 0.405682]"
CC(=O)OC12C=CC(OC(C)=O)(CCc3ccc(o3)CC1)O2,"[-0.51354, 0.737479, -0.617263, -0.378576, 0.479353, -0.199763, -0.199763, 0.479353, -0.378576, 0.737479, -0.51354, -0.617263, -0.236004, -0.168948, 0.207213, -0.274007, -0.274007, 0.207213, -0.234857, -0.168948, -0.236004, -0.371729, 0.169934, 0.169934, 0.169934, 0.162513, 0.162513, 0.169934, 0.169934, 0.169934, 0.110928, 0.110928, 0.11011, 0.11011, 0.152959, 0.152959, 0.11011, 0.11011, 0.110928, 0.110928]"
COc1ccccc1N1CC2CC(c3ncc[nH]3)[NH+]3CCCC23C1=O,"[-0.133136, -0.19452, 0.181772, -0.234858, -0.079847, -0.125411, -0.160435, 0.075201, -0.161088, -0.059577, -0.0532, -0.210665, 0.05783, 0.25322, -0.524776, -0.039382, -0.045003, -0.263378, -0.070038, -0.030662, -0.132948, -0.201653, 0.074773, 0.471722, -0.580811, 0.107594, 0.107594, 0.107594, 0.132341, 0.112718, 0.111396, 0.1208, 0.10593, 0.10593, 0.117843, 0.123481, 0.123481, 0.142375, 0.129086, 0.150099, 0.368405, 0.358112, 0.111263, 0.111263, 0.096657, 0.096657, 0.123126, 0.123126]"
P([O-])([O-])(=O)Cn1nnc(Cn2c(=O)[nH]c(=O)c(C)c2)c1,"[1.343133, -1.007951, -1.007951, -1.006876, -0.357095, 0.229593, -0.207026, -0.316093, 0.095042, -0.054971, -0.131649, 0.640024, -0.622537, -0.470737, 0.542745, -0.584269, -0.079239, -0.344991, 0.022399, -0.147597, 0.11425, 0.11425, 0.115299, 0.115299, 0.352114, 0.122607, 0.122607, 0.122607, 0.130757, 0.156257]"
O=c1cc(N2CC=C(c3ccccc3)CC2)nc2ccccn12,"[-0.701945, 0.533399, -0.485618, 0.396956, -0.114132, 0.003282, -0.192633, 0.051209, 0.05764, -0.147606, -0.093956, -0.11473, -0.093956, -0.147606, -0.184338, -0.00778, -0.570205, 0.381401, -0.214329, -0.008651, -0.168906, 0.054688, -0.113426, 0.157254, 0.089452, 0.089452, 0.117342, 0.107024, 0.105605, 0.106296, 0.105605, 0.107024, 0.100108, 0.100108, 0.07656, 0.07656, 0.146973, 0.12911, 0.143999, 0.122773]"
Cc1cc(C)c2c(C(F)(F)F)c(C(C)[NH3+])oc2c1,"[-0.374859, 0.188122, -0.247337, 0.149448, -0.374335, -0.070273, -0.311102, 0.803216, -0.252809, -0.252809, -0.252809, 0.19281, 0.170643, -0.397971, -0.48258, -0.181113, 0.214504, -0.285271, 0.121832, 0.121832, 0.121832, 0.116523, 0.122376, 0.122376, 0.122376, 0.121396, 0.135743, 0.135743, 0.135743, 0.410373, 0.410373, 0.410373, 0.155637]"
O=C(OCc1ccccc1)N1CC2(C(F)(F)F)CC1(C(=O)[O-])C2,"[-0.65543, 0.69617, -0.299498, 0.037826, 0.065558, -0.149335, -0.095176, -0.107222, -0.095176, -0.149335, -0.284227, -0.056042, -0.0626, 0.747624, -0.251496, -0.251496, -0.251496, -0.242508, 0.117287, 0.676418, -0.808605, -0.800609, -0.242508, 0.087014, 0.087014, 0.115431, 0.108227, 0.108449, 0.108227, 0.115431, 0.105869, 0.105869, 0.130086, 0.130086, 0.130086, 0.130086]"
CCC1C=CCN1C(=O)CCn1c(C)cccc1=O,"[-0.321566, -0.129174, 0.140262, -0.174532, -0.130428, -0.009409, -0.199765, 0.557776, -0.673558, -0.299084, 0.000695, -0.123141, 0.283002, -0.419338, -0.275477, 0.01275, -0.301393, 0.514774, -0.715925, 0.103412, 0.103412, 0.103412, 0.076246, 0.076246, 0.057198, 0.137876, 0.132027, 0.088436, 0.088436, 0.132461, 0.132461, 0.091229, 0.091229, 0.147369, 0.147369, 0.147369, 0.135641, 0.125878, 0.145828]"
COC1CC2(CC[NH2+]C2)Oc2cc(C)c(Cl)c(C)c21,"[-0.133174, -0.299597, 0.190363, -0.309584, 0.305744, -0.248555, 0.010112, -0.193135, -0.090709, -0.305059, 0.239205, -0.285539, 0.130698, -0.366624, -0.006988, -0.12498, 0.097994, -0.370443, -0.162816, 0.096042, 0.096042, 0.096042, 0.050091, 0.119396, 0.119396, 0.119424, 0.119424, 0.105828, 0.105828, 0.380585, 0.380585, 0.129726, 0.129726, 0.142043, 0.12215, 0.12215, 0.12215, 0.122153, 0.122153, 0.122153]"
Clc1c2n(CC)cc(C([O-])=O)c(=O)c2ccc1N1CC[NH2+]CC1,"[-0.057217, -0.044639, 0.115851, -0.002839, 0.00302, -0.365011, 0.039439, -0.269683, 0.736772, -0.82061, -0.820536, 0.418996, -0.66893, -0.122152, -0.065348, -0.188218, 0.150017, -0.18322, -0.065609, -0.030479, -0.190571, -0.027998, -0.063106, 0.094788, 0.08713, 0.107935, 0.123137, 0.116044, 0.148473, 0.112754, 0.13967, 0.102975, 0.086387, 0.101946, 0.118324, 0.377203, 0.375009, 0.116212, 0.113676, 0.08322, 0.117189]"
Cn1c(CC[NH+]2CCCC2)nc2c1COCC2=O,"[-0.233661, 0.012332, 0.331643, -0.261259, -0.021502, 0.038664, -0.046512, -0.139009, -0.139009, -0.046512, -0.516796, -0.044105, 0.092587, -0.002099, -0.301504, -0.065924, 0.433036, -0.593285, 0.138709, 0.138709, 0.138709, 0.141897, 0.141897, 0.105519, 0.105519, 0.341028, 0.114427, 0.114427, 0.087806, 0.087806, 0.087806, 0.087806, 0.114427, 0.114427, 0.109471, 0.109471, 0.111527, 0.111527]"
Cc1cc(N2CCCCCC2)c(N)c(=O)n1CC(C)C,"[-0.403867, 0.25014, -0.333945, 0.129798, -0.233282, -0.017108, -0.141843, -0.126944, -0.126944, -0.141843, -0.017108, 0.026678, -0.686878, 0.421788, -0.691612, -0.118515, -0.058954, 0.105375, -0.363194, -0.363194, 0.135766, 0.135766, 0.135766, 0.136428, 0.061523, 0.061523, 0.078251, 0.078251, 0.066676, 0.066676, 0.066676, 0.066676, 0.078251, 0.078251, 0.061523, 0.061523, 0.323188, 0.323188, 0.09137, 0.09137, 0.051946, 0.106811, 0.106811, 0.106811, 0.106811, 0.106811, 0.106811]"
Cc1oc2c(c1C(=O)NC(C)c1ccccn1)CCCC2,"[-0.404815, 0.260927, -0.227714, 0.161052, -0.053634, -0.274206, 0.616775, -0.685141, -0.427198, 0.153841, -0.3819, 0.214048, -0.185159, -0.025586, -0.152368, 0.102819, -0.462835, -0.135115, -0.120576, -0.114195, -0.193048, 0.137771, 0.137771, 0.137771, 0.347562, 0.061976, 0.124769, 0.124769, 0.124769, 0.14226, 0.120975, 0.126419, 0.094733, 0.083011, 0.083011, 0.072949, 0.072949, 0.074792, 0.074792, 0.095488, 0.095488]"
Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc12,"[-0.211518, -0.084916, 0.406401, -0.610669, -0.386593, 0.592846, -0.741056, -0.397116, -0.066427, 0.191489, -0.182568, -0.15321, 0.070462, -0.372757, 0.166889, -0.412889, 0.157688, -0.172154, -0.09527, -0.100595, -0.17226, 0.160201, -0.463696, 0.267561, 0.127033, 0.127033, 0.127033, 0.390504, 0.390504, 0.320005, 0.084085, 0.084085, 0.045785, 0.089951, 0.089951, 0.082949, 0.082949, 0.056717, 0.056717, 0.116861, 0.110497, 0.110497, 0.116999]"
CCn1nnnc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1,"[-0.349738, 0.006708, 0.04592, -0.16711, -0.120379, -0.41929, 0.420274, -0.422145, 0.593776, -0.57919, -0.031871, -0.15443, 0.070374, -0.077785, 0.149073, -0.259315, -0.125576, 0.070374, -0.077785, -0.15443, 0.121136, 0.121136, 0.121136, 0.116801, 0.116801, 0.350352, 0.158239, 0.106236, 0.106236, 0.106236, 0.158239]"
Cc1cc(C)c(CNC(=O)NC(C)C2CC2c2ccccc2)c(=O)[nH]1,"[-0.416484, 0.339235, -0.344387, 0.215263, -0.376822, -0.188607, 0.033212, -0.479001, 0.692109, -0.777217, -0.492952, 0.214812, -0.393219, -0.094386, -0.264455, -0.073839, 0.094441, -0.15534, -0.101333, -0.119808, -0.101333, -0.15534, 0.530042, -0.738401, -0.373808, 0.142824, 0.142824, 0.142824, 0.14223, 0.132603, 0.132603, 0.132603, 0.074344, 0.074344, 0.343555, 0.320069, 0.057085, 0.118944, 0.118944, 0.118944, 0.086801, 0.116904, 0.116904, 0.093301, 0.110398, 0.104867, 0.105644, 0.104867, 0.110398, 0.382798]"
COC(=O)CC(C(=O)OC)=C(N)NC(=O)c1ccccc1,"[-0.126297, -0.249099, 0.634403, -0.56343, -0.282902, -0.335783, 0.574612, -0.668194, -0.256544, -0.123919, 0.476557, -0.617979, -0.437875, 0.579318, -0.581712, -0.064097, -0.10534, -0.093284, -0.079928, -0.093284, -0.10534, 0.111881, 0.111881, 0.111881, 0.133146, 0.133146, 0.104251, 0.104251, 0.104251, 0.361292, 0.361292, 0.293873, 0.119854, 0.117595, 0.114077, 0.117595, 0.119854]"
OCC1(c2nc(C3CCOCC3)nn2-c2cccc3c2CCC3)CC1,"[-0.608152, 0.096634, 0.031802, 0.256829, -0.532002, 0.325477, -0.02585, -0.187342, 0.083268, -0.36523, 0.078506, -0.185785, -0.468284, 0.081738, 0.079338, -0.168714, -0.087078, -0.145793, 0.078776, -0.004443, -0.154952, -0.109047, -0.164657, -0.232649, -0.25001, 0.426197, 0.060102, 0.060102, 0.083034, 0.088131, 0.088131, 0.058911, 0.058911, 0.058911, 0.058911, 0.088131, 0.088131, 0.131578, 0.113399, 0.116814, 0.088478, 0.088478, 0.074675, 0.074675, 0.087154, 0.087154, 0.124403, 0.124403, 0.124403, 0.124403]"
CCc1ccc(C(C)C(=O)C(C#N)c2nnc3n2CCCCC3)cc1,"[-0.320233, -0.120747, 0.104701, -0.158811, -0.143512, 0.075019, -0.087786, -0.338625, 0.483181, -0.454945, -0.21612, 0.368669, -0.492402, 0.248735, -0.358902, -0.407008, 0.317037, -0.082262, -0.026316, -0.140829, -0.129124, -0.116039, -0.212045, -0.143512, -0.158811, 0.101088, 0.101088, 0.101088, 0.078299, 0.078299, 0.110741, 0.109948, 0.09883, 0.119307, 0.119307, 0.119307, 0.209938, 0.103652, 0.103652, 0.091734, 0.091734, 0.075639, 0.075639, 0.080882, 0.080882, 0.119471, 0.119471, 0.109948, 0.110741]"
CNc1snc(C)c1C(=O)NCCc1ccccc1OC,"[-0.159114, -0.267477, 0.187791, 0.084568, -0.572797, 0.345892, -0.399026, -0.345155, 0.591607, -0.687028, -0.406863, 0.046597, -0.189239, -0.005324, -0.142264, -0.141278, -0.085478, -0.246222, 0.205375, -0.218011, -0.1327, 0.105556, 0.105556, 0.105556, 0.354204, 0.140445, 0.140445, 0.140445, 0.354565, 0.073538, 0.073538, 0.08898, 0.08898, 0.114196, 0.104278, 0.109404, 0.125441, 0.103672, 0.103672, 0.103672]"
P([O-])([O-])(=O)OC[C@H]1O[C@@H](n2ncc([N+]([O-])=O)c2)[C@H](O)[C@@H]1O,"[1.534367, -1.018294, -1.034472, -0.954189, -0.502627, 0.057971, 0.118069, -0.34795, 0.184361, 0.140283, -0.28775, -0.024004, -0.063278, 0.606856, -0.430826, -0.423547, -0.054886, 0.131053, -0.54954, 0.12674, -0.591118, 0.050456, 0.051343, 0.0559, 0.072387, 0.138844, 0.157784, 0.058357, 0.376892, 0.045998, 0.374818]"
O=c1c(-c2ccccc2)nc(-c2ccc(Cl)cc2)cn1O,"[-0.612737, 0.366217, 0.090324, 0.038603, -0.124117, -0.100732, -0.088747, -0.100732, -0.124117, -0.337046, 0.132532, 0.02525, -0.106686, -0.159667, 0.154322, -0.153484, -0.159667, -0.106686, -0.096546, 0.181056, -0.405537, 0.107864, 0.112037, 0.108283, 0.112037, 0.107864, 0.120822, 0.138354, 0.138354, 0.120822, 0.183802, 0.437952]"
Cc1cccc(-n2nc(CC(=O)[O-])c(=O)cc2C)c1C,"[-0.369639, 0.116236, -0.156965, -0.080935, -0.171455, 0.051558, 0.089636, -0.304493, 0.162097, -0.350492, 0.751932, -0.804043, -0.849365, 0.388132, -0.665268, -0.342674, 0.274269, -0.411085, 0.042883, -0.369099, 0.121188, 0.121267, 0.123263, 0.11612, 0.114672, 0.129969, 0.132533, 0.145395, 0.162328, 0.147609, 0.148525, 0.154259, 0.131448, 0.122994, 0.127199]"
CNc1c(NC(=O)Nc2ccccc2Cl)c(=O)oc2ccccc12,"[-0.173503, -0.244121, 0.202475, -0.111209, -0.433076, 0.703042, -0.695287, -0.473692, 0.181147, -0.170327, -0.091868, -0.099929, -0.157846, 0.052622, -0.119076, 0.532903, -0.677325, -0.278843, 0.260799, -0.211161, -0.0546, -0.11613, -0.1104, -0.111958, 0.109662, 0.109662, 0.109662, 0.342866, 0.363218, 0.343872, 0.131456, 0.112744, 0.114743, 0.135135, 0.148637, 0.117774, 0.117035, 0.1409]"
COC(=O)c1nn(CC(N)=O)cc1Br,"[-0.125911, -0.23498, 0.601581, -0.606562, -0.033514, -0.316503, 0.23211, -0.219348, 0.656678, -0.659819, -0.717184, -0.122132, -0.004488, -0.062913, 0.115975, 0.115975, 0.115975, 0.1623, 0.1623, 0.374114, 0.374114, 0.192233]"
Brc1sc(C#N)c(OCC([O-])=O)c1Br,"[0.018711, -0.021394, 0.171584, -0.145317, 0.343452, -0.473791, 0.218145, -0.243119, -0.076853, 0.721885, -0.823822, -0.811189, -0.059045, -0.014379, 0.103696, 0.091438]"
Nc1cccc(C(=O)NC2CCCCC2O)c1O,"[-0.712115, 0.174582, -0.196904, -0.1177, -0.144602, -0.189835, 0.54306, -0.581457, -0.414423, 0.103821, -0.170667, -0.115471, -0.123626, -0.189855, 0.222668, -0.672445, 0.219923, -0.521898, 0.34745, 0.34745, 0.130258, 0.109225, 0.124989, 0.340546, 0.068842, 0.087448, 0.087448, 0.068744, 0.068744, 0.070482, 0.070482, 0.084857, 0.084857, 0.030948, 0.361154, 0.403018]"
CCc1[nH]c2nc(NCCOC)nn2c(=O)c1C,"[-0.320013, -0.150241, 0.243966, -0.344464, 0.466854, -0.639606, 0.519381, -0.409822, 0.003579, 0.04131, -0.310282, -0.130882, -0.543435, -0.023747, 0.483889, -0.641129, -0.146475, -0.330827, 0.111614, 0.111614, 0.111614, 0.111588, 0.111588, 0.398289, 0.354555, 0.071354, 0.071354, 0.066035, 0.066035, 0.093454, 0.093454, 0.093454, 0.121982, 0.121982, 0.121982]"
CS(=O)(=O)N(c1ccc(Cl)cn1)S(C)(=O)=O,"[-0.565255, 1.317974, -0.627116, -0.627116, -0.554184, 0.310817, -0.152621, -0.083129, 0.118293, -0.104996, 0.039785, -0.368323, 1.317974, -0.565255, -0.627116, -0.627116, 0.224582, 0.224582, 0.224582, 0.15789, 0.159486, 0.132521, 0.224582, 0.224582, 0.224582]"
[O-][N+](=O)c1ccc([NH+]=NN(c2ccc([N+]([O-])=O)cc2)C(=O)C)cc1,"[-0.412796, 0.596362, -0.413731, 0.058741, -0.086109, -0.147864, 0.200448, -0.083638, 0.093335, -0.025252, 0.152284, -0.139569, -0.088864, 0.059361, 0.595535, -0.413225, -0.410835, -0.08462, -0.143702, 0.625144, -0.438219, -0.545646, -0.147813, -0.081377, 0.156634, 0.18378, 0.331975, 0.179187, 0.155393, 0.15662, 0.169541, 0.198642, 0.228478, 0.207275, 0.154427, 0.160096]"
ClCCN(N=O)C(=O)N[C@@H]1CS[C@@H](C)SC1,"[-0.204312, -0.051144, -0.064262, -0.058492, 0.127377, -0.325941, 0.619018, -0.633803, -0.458679, 0.196123, -0.200081, -0.187993, 0.057754, -0.340478, -0.187993, -0.200081, 0.127355, 0.127355, 0.122774, 0.122774, 0.338884, 0.060308, 0.13203, 0.13203, 0.10621, 0.126402, 0.126402, 0.126402, 0.13203, 0.13203]"
OCc1ccc(C(F)(F)F)c(Br)c1,"[-0.616408, 0.087741, 0.105778, -0.134667, -0.065259, -0.191027, 0.773341, -0.245141, -0.261729, -0.261161, 0.118725, -0.107873, -0.189604, 0.44565, 0.072383, 0.072076, 0.115259, 0.135211, 0.146704]"
O=C(N[C@H](c1ccccc1)C)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.658976, 0.565215, -0.419202, 0.184063, 0.042834, -0.148875, -0.094651, -0.110337, -0.094651, -0.148875, -0.38265, -0.132429, 0.338178, -0.520479, -0.046544, 0.067721, -0.254263, 0.212073, -0.530331, 0.217645, -0.514323, -0.225894, -0.135612, 0.350089, 0.064731, 0.110848, 0.106683, 0.104889, 0.106683, 0.110848, 0.122189, 0.122189, 0.122189, 0.147572, 0.14664, 0.445808, 0.465819, 0.150843, 0.112342]"
CS(=O)(=O)c1ccc(-c2ccoc2C(=O)[O-])cc1,"[-0.554525, 1.210089, -0.696189, -0.696189, -0.135443, -0.076949, -0.118276, 0.108343, -0.016279, -0.245663, 0.051501, -0.159826, 0.013286, 0.66037, -0.820487, -0.786304, -0.118276, -0.076949, 0.210235, 0.210235, 0.210235, 0.131683, 0.131325, 0.162542, 0.138504, 0.131325, 0.131683]"
O=C([O-])C(O)(c1cnn(Cc2ccccc2)c1)C(F)(F)F,"[-0.772885, 0.677477, -0.78716, 0.032475, -0.570052, -0.104206, -0.028766, -0.405364, 0.202429, -0.104589, 0.073971, -0.149091, -0.093588, -0.107496, -0.089231, -0.14896, -0.1285, 0.70776, -0.243405, -0.248795, -0.251208, 0.438755, 0.139594, 0.109986, 0.123364, 0.114159, 0.108256, 0.108845, 0.106065, 0.106377, 0.183785]"
CCN1CCn2c(C)nc(C(=O)Nc3cnc4n3CCCC4)c2C1=O,"[-0.359033, 0.031362, -0.160299, -0.053568, -0.055071, -0.037426, 0.385099, -0.432099, -0.537993, 0.038941, 0.583984, -0.647206, -0.432866, 0.206535, -0.114717, -0.587191, 0.316287, -0.081456, -0.01967, -0.15169, -0.11533, -0.214496, -0.075527, 0.477292, -0.649125, 0.115824, 0.115824, 0.115824, 0.080228, 0.080228, 0.105801, 0.105801, 0.116371, 0.116371, 0.15324, 0.15324, 0.15324, 0.37392, 0.144675, 0.090843, 0.090843, 0.091846, 0.091846, 0.083827, 0.083827, 0.110823, 0.110823]"
CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)[O-])CC1,"[-0.432619, 0.456142, -0.432619, -0.432619, -0.351683, 0.693322, -0.678289, -0.230825, -0.015735, -0.181526, -0.022689, 0.346783, -0.550929, 0.694202, -0.774861, -0.801097, -0.181526, -0.015735, 0.125735, 0.125735, 0.125735, 0.125735, 0.125735, 0.125735, 0.125735, 0.125735, 0.125735, 0.083916, 0.083916, 0.111256, 0.111256, 0.111256, 0.111256, 0.083916, 0.083916]"
CCOc1cc(C)cc(C2(C)COC(C)C[NH2+]2)c1F,"[-0.366733, 0.120622, -0.258483, 0.16113, -0.290043, 0.184305, -0.366256, -0.240057, -0.078537, 0.245499, -0.429975, -0.027485, -0.321785, 0.237575, -0.406851, -0.077933, -0.226773, 0.123111, -0.130744, 0.117959, 0.117959, 0.117959, 0.069956, 0.069956, 0.136957, 0.120148, 0.120148, 0.120148, 0.14148, 0.141562, 0.141562, 0.141562, 0.09232, 0.09232, 0.046314, 0.126994, 0.126994, 0.126994, 0.128481, 0.128481, 0.361581, 0.361581]"
COCCNC(=O)C1N=c2ccccc2=C1Sc1ccc(C)cc1,"[-0.13102, -0.295979, 0.03272, 0.001131, -0.387157, 0.560999, -0.677939, -0.009912, -0.577257, 0.269186, -0.190117, -0.038891, -0.120448, -0.092953, -0.04414, 0.015801, -0.012874, 0.040946, -0.118926, -0.150198, 0.177593, -0.381453, -0.150198, -0.118926, 0.091739, 0.091739, 0.091739, 0.069019, 0.069019, 0.08626, 0.08626, 0.342742, 0.156541, 0.126748, 0.119167, 0.116938, 0.091548, 0.1222, 0.122486, 0.123726, 0.123726, 0.123726, 0.122486, 0.1222]"
CCn1cc(Br)c(C(=O)N2C(C)CCCC2C)n1,"[-0.352222, -0.004217, 0.202838, -0.127216, -0.044878, -0.055875, 0.015013, 0.502381, -0.674104, -0.205874, 0.180802, -0.390039, -0.185068, -0.122581, -0.185068, 0.180802, -0.390039, -0.396134, 0.118222, 0.118222, 0.118222, 0.098715, 0.098715, 0.188572, 0.059996, 0.11773, 0.11773, 0.11773, 0.083459, 0.083459, 0.075304, 0.075304, 0.083459, 0.083459, 0.059996, 0.11773, 0.11773, 0.11773]"
CC(C(=O)[O-])N(C)C(=O)c1ncc(Cl)c(Cl)c1Cl,"[-0.371544, 0.037497, 0.692222, -0.790462, -0.834841, -0.103721, -0.228534, 0.460242, -0.644092, 0.076063, -0.327016, 0.053258, 0.065462, -0.062725, 0.070486, -0.039913, 0.040001, -0.039524, 0.12024, 0.12024, 0.12024, 0.078622, 0.123131, 0.123131, 0.123131, 0.138405]"
CC(C)(C)c1cn2cc(N)cc(Br)c2n1,"[-0.382904, 0.223072, -0.378791, -0.370966, 0.160265, -0.218224, 0.106593, -0.18751, 0.264374, -0.710937, -0.243373, 0.029748, -0.0994, 0.197421, -0.564134, 0.111818, 0.110343, 0.108315, 0.109253, 0.107017, 0.110817, 0.102388, 0.112179, 0.103161, 0.155779, 0.157093, 0.366947, 0.359715, 0.159939]"
Nc1nc(-c2cc(F)c3c(c2)CCC(=O)N3)cs1,"[-0.673217, 0.41258, -0.573814, 0.193338, 0.060315, -0.258537, 0.203898, -0.142694, 0.059783, 0.039939, -0.202146, -0.13248, -0.27184, 0.627708, -0.702801, -0.396732, -0.307751, -0.001685, 0.394722, 0.394722, 0.132683, 0.124469, 0.101356, 0.101356, 0.133032, 0.133032, 0.375881, 0.174882]"
CC1=[N+](CC(=O)c2ccc(C)cc2)CCn2cccc21,"[-0.423441, 0.286064, -0.0092, -0.207421, 0.455849, -0.528209, -0.069079, -0.087266, -0.163035, 0.193829, -0.383345, -0.163035, -0.087266, -0.063387, -0.061048, 0.034409, -0.008776, -0.197888, -0.153434, -0.021582, 0.166354, 0.166354, 0.166354, 0.171263, 0.171263, 0.121965, 0.121928, 0.126616, 0.126616, 0.126616, 0.121928, 0.121965, 0.125812, 0.125812, 0.119084, 0.119084, 0.161172, 0.145737, 0.151337]"
Fc1cc2c(cc1)Nc1c(nn(C)c1C)C(N1CC[NH+](C)CC1)=N2,"[-0.175068, 0.290293, -0.318394, 0.177256, 0.119322, -0.162178, -0.245785, -0.418904, 0.043684, -0.017178, -0.404687, 0.195413, -0.253831, 0.078851, -0.377214, 0.328713, -0.154769, -0.049013, -0.065017, 0.039005, -0.247953, -0.064691, -0.054465, -0.518107, 0.15573, 0.138021, 0.144752, 0.316708, 0.12968, 0.12825, 0.141237, 0.15252, 0.132008, 0.130033, 0.076883, 0.105459, 0.128486, 0.137255, 0.346666, 0.145453, 0.141917, 0.141703, 0.139988, 0.128354, 0.113381, 0.080233]"
CCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)[O-],"[-0.325588, -0.085994, -0.116175, -0.122113, -0.280192, 0.616245, -0.613264, -0.433328, 0.355793, -0.325787, -0.05276, 0.15706, 0.143209, -0.182307, -0.078573, -0.117634, -0.078573, -0.182307, -0.476558, 0.714671, -0.863399, -0.83229, 0.099646, 0.099646, 0.099646, 0.071109, 0.071109, 0.073094, 0.072714, 0.072714, 0.129447, 0.129447, 0.369713, 0.155986, 0.158856, 0.122977, 0.112424, 0.105934, 0.112424, 0.122977]"
O=S(=O)(C1=Cc2ccccc2C1)c1ccccc1,"[-0.664331, 1.08902, -0.664331, -0.138233, -0.089597, 0.041558, -0.130973, -0.106777, -0.084338, -0.152509, 0.092396, -0.196262, -0.118365, -0.084376, -0.084784, -0.063388, -0.084784, -0.084376, 0.161481, 0.122214, 0.109884, 0.11102, 0.121393, 0.136505, 0.136505, 0.12722, 0.125495, 0.120018, 0.125495, 0.12722]"
P(=O)(N1CC1)(N1CC1)Nc1cc([N+]([O-])=O)ccc1,"[1.231887, -0.727531, -0.436923, -0.074912, -0.074053, -0.399258, -0.079319, -0.07674, -0.596988, 0.30495, -0.240382, 0.081902, 0.5662, -0.370718, -0.3775, -0.158469, -0.053733, -0.162862, 0.099123, 0.113418, 0.100641, 0.11587, 0.105685, 0.10145, 0.105271, 0.104812, 0.313324, 0.127014, 0.124968, 0.106944, 0.125928]"
O=C(N([C@](C(=O)NCC=C)(C(C)C)C)CC(C)(C)C)c1cnccc1,"[-0.614359, 0.488516, -0.189344, 0.129088, 0.519937, -0.632384, -0.398884, 0.042148, -0.059382, -0.357278, 0.067334, -0.367822, -0.367822, -0.406535, -0.087146, 0.251283, -0.386274, -0.386274, -0.386274, -0.078009, 0.082066, -0.409184, 0.105729, -0.121953, -0.048568, 0.331905, 0.085096, 0.085096, 0.098568, 0.141423, 0.141423, 0.063393, 0.108087, 0.108087, 0.108087, 0.108087, 0.108087, 0.108087, 0.136527, 0.136527, 0.136527, 0.086765, 0.086765, 0.107179, 0.107179, 0.107179, 0.107179, 0.107179, 0.107179, 0.107179, 0.107179, 0.107179, 0.108669, 0.096389, 0.131425, 0.131753]"
CN(CC(=O)OCc1cc2ccccc2nc1Cl)c1ncccn1,"[-0.221137, -0.126869, -0.194989, 0.609457, -0.5801, -0.287231, 0.042439, -0.027229, -0.108385, 0.032032, -0.129981, -0.09653, -0.068465, -0.16978, 0.220012, -0.463524, 0.277835, -0.102628, 0.484367, -0.491746, 0.171527, -0.24322, 0.172865, -0.49125, 0.109355, 0.109355, 0.109355, 0.13745, 0.13745, 0.105886, 0.105886, 0.149612, 0.122894, 0.11726, 0.117813, 0.124761, 0.102269, 0.140911, 0.102269]"
NC(=O)c1c(Cl)cccc1OCCC1CCC[NH2+]C1,"[-0.670428, 0.64039, -0.703909, -0.243374, 0.153091, -0.123236, -0.197596, -0.043069, -0.22512, 0.269342, -0.260464, 0.070799, -0.193396, 0.008175, -0.165301, -0.151556, -0.002815, -0.210402, -0.037158, 0.393447, 0.393447, 0.136325, 0.121605, 0.138857, 0.070246, 0.070246, 0.088983, 0.088983, 0.069591, 0.081651, 0.081651, 0.091989, 0.091989, 0.100004, 0.100004, 0.379758, 0.379758, 0.103748, 0.103748]"
C1C[NH2+]C[NH+]2C[NH2+]CC[NH2+]C[NH+](C[NH2+]1)C[NH2+]CC[NH2+]C2,"[-0.06863, -0.06863, -0.171181, -0.004234, -0.0492, -0.004234, -0.171181, -0.06863, -0.06863, -0.171181, -0.004234, -0.0492, -0.004234, -0.171181, -0.004234, -0.171181, -0.06863, -0.06863, -0.171181, -0.004234, 0.143464, 0.143464, 0.143464, 0.143464, 0.375646, 0.375646, 0.208553, 0.208553, 0.415354, 0.208553, 0.208553, 0.375646, 0.375646, 0.143464, 0.143464, 0.143464, 0.143464, 0.375646, 0.375646, 0.208553, 0.208553, 0.415354, 0.208553, 0.208553, 0.375646, 0.375646, 0.208553, 0.208553, 0.375646, 0.375646, 0.143464, 0.143464, 0.143464, 0.143464, 0.375646, 0.375646, 0.208553, 0.208553]"
COc1cccc(C#N)c1OCc1cc(OC)c(OC)c(OC)c1,"[-0.140625, -0.17892, 0.157864, -0.193417, -0.07922, -0.130639, -0.052684, 0.348177, -0.527217, 0.132466, -0.278214, 0.032421, 0.099424, -0.30571, 0.186438, -0.212733, -0.122293, 0.010734, -0.235364, -0.136232, 0.186438, -0.212733, -0.122293, -0.30571, 0.105901, 0.105901, 0.105901, 0.144715, 0.126759, 0.135168, 0.080846, 0.080846, 0.131288, 0.105901, 0.105901, 0.105901, 0.098675, 0.098675, 0.098675, 0.105901, 0.105901, 0.105901, 0.131288]"
COCCCNC(=O)c1ccc(N2CCSc3ncccc32)s1,"[-0.134965, -0.317947, 0.066174, -0.196303, 0.040347, -0.398699, 0.548895, -0.70385, -0.171508, -0.087789, -0.25208, 0.136295, -0.148305, -0.0208, -0.162993, -0.087643, 0.134686, -0.423297, 0.109757, -0.149445, -0.098906, 0.095036, 0.023857, 0.087375, 0.087037, 0.103754, 0.057126, 0.058186, 0.087361, 0.09027, 0.07179, 0.078377, 0.344478, 0.149303, 0.141258, 0.099938, 0.114653, 0.141579, 0.109408, 0.099406, 0.130814, 0.147369]"
N#CCc1c(-c2ccccn2)nc2c(F)cccn12,"[-0.558413, 0.395648, -0.239451, 0.068758, 0.07785, 0.20395, -0.160906, -0.036057, -0.150507, 0.091752, -0.359744, -0.5309, 0.187001, 0.200587, -0.128513, -0.213737, -0.122206, -0.032706, 0.022839, 0.178384, 0.178384, 0.117494, 0.12435, 0.126522, 0.092728, 0.170829, 0.142398, 0.153666]"
CN(Cc1cc(Br)cs1)C(=[NH2+])NC(C)(C)C,"[-0.233917, -0.097344, -0.06691, 0.020201, -0.223745, 0.100636, -0.113728, -0.247994, 0.098973, 0.574742, -0.634948, -0.558594, 0.41402, -0.422689, -0.422689, -0.422689, 0.136566, 0.136566, 0.136566, 0.117552, 0.117552, 0.159244, 0.189811, 0.400423, 0.400423, 0.343205, 0.122086, 0.122086, 0.122086, 0.122086, 0.122086, 0.122086, 0.122086, 0.122086, 0.122086]"
CC(C)c1nnc(C(C)Cc2ccc(N)cc2)s1,"[-0.365071, 0.080608, -0.365071, 0.175456, -0.328993, -0.327579, 0.177768, 0.031453, -0.358393, -0.199834, 0.063625, -0.13816, -0.234507, 0.289163, -0.749597, -0.234507, -0.13816, 0.037307, 0.116596, 0.116596, 0.116596, 0.085041, 0.116596, 0.116596, 0.116596, 0.086766, 0.116223, 0.116223, 0.116223, 0.090079, 0.090079, 0.111131, 0.124577, 0.356433, 0.356433, 0.124577, 0.111131]"
O=C(OCC)N(c1ccccc1)C(=O)c1ccccc1,"[-0.621588, 0.711864, -0.2829, 0.128258, -0.360376, -0.308946, 0.181977, -0.165947, -0.077192, -0.09974, -0.081209, -0.165268, 0.572169, -0.586368, -0.039256, -0.114441, -0.088954, -0.098111, -0.086991, -0.118773, 0.076261, 0.0714, 0.120364, 0.119863, 0.118365, 0.135543, 0.112475, 0.111676, 0.113958, 0.134611, 0.123236, 0.114306, 0.112142, 0.113678, 0.123915]"
OC1CCCC1C(O)(C(F)(F)F)C(F)(F)F,"[-0.645412, 0.25305, -0.199219, -0.102886, -0.153061, -0.081982, -0.029874, -0.530088, 0.710978, -0.236683, -0.236683, -0.236683, 0.710978, -0.236683, -0.236683, -0.236683, 0.441272, 0.033024, 0.082098, 0.082098, 0.06937, 0.06937, 0.081707, 0.081707, 0.094303, 0.452671]"
S(CC#N)CCC[NH+]1CCN(C(=O)c2ccccc2)CCC1,"[-0.104827, -0.236322, 0.381997, -0.54149, -0.151796, -0.153123, -0.040963, -0.020844, -0.060217, -0.060265, -0.164463, 0.507784, -0.667246, -0.045768, -0.123513, -0.08696, -0.095753, -0.085597, -0.121094, -0.023972, -0.166298, -0.048873, 0.204793, 0.201218, 0.12876, 0.125912, 0.110349, 0.090732, 0.081152, 0.127914, 0.343083, 0.140815, 0.095381, 0.124204, 0.106095, 0.12437, 0.114534, 0.110833, 0.114212, 0.124336, 0.091578, 0.092525, 0.093536, 0.118542, 0.120209, 0.124519]"
COc1cc2c(cc1OC)NC1(CC(C)(C)[NH2+]C(C)(C)C1)C(=O)N2,"[-0.132984, -0.1981, 0.132692, -0.313553, 0.134637, 0.139956, -0.304789, 0.14344, -0.25142, -0.12343, -0.48025, 0.176868, -0.273372, 0.368616, -0.429249, -0.434118, -0.333923, 0.36941, -0.425614, -0.431053, -0.291784, 0.508893, -0.6078, -0.384202, 0.100389, 0.100389, 0.100389, 0.159189, 0.155671, 0.100389, 0.100389, 0.100389, 0.328915, 0.123244, 0.123244, 0.133525, 0.133525, 0.133525, 0.133525, 0.133525, 0.133525, 0.363204, 0.363204, 0.133525, 0.133525, 0.133525, 0.133525, 0.133525, 0.133525, 0.123244, 0.123244, 0.373333]"
O=S(=O)(C=CCOc1ccccc1)c1ccccc1,"[-0.678199, 1.156162, -0.678199, -0.332716, 0.019693, 0.056665, -0.275497, 0.263649, -0.238265, -0.068909, -0.148571, -0.068909, -0.238265, -0.124753, -0.078522, -0.086572, -0.058988, -0.086572, -0.078522, 0.198102, 0.137651, 0.096408, 0.096408, 0.130496, 0.107592, 0.106422, 0.107592, 0.130496, 0.130006, 0.126148, 0.121814, 0.126148, 0.130006]"
O=c1n(CCC2OCCCO2)nc(C2CC2)n1-c1ccccc1,"[-0.663616, 0.560817, -0.020665, -0.015228, -0.247426, 0.363281, -0.380098, 0.074474, -0.218126, 0.076478, -0.391121, -0.420099, 0.308894, -0.0976, -0.204636, -0.2085, -0.218655, 0.191715, -0.170721, -0.079838, -0.103478, -0.081308, -0.1742, 0.09464, 0.09464, 0.10651, 0.10651, 0.029084, 0.068391, 0.068391, 0.100288, 0.100288, 0.068391, 0.068391, 0.121327, 0.121932, 0.121932, 0.121932, 0.121932, 0.129864, 0.116069, 0.113212, 0.116069, 0.129864]"
CC(C)c1nc2c(Br)cccn2c1C#N,"[-0.348016, 0.071672, -0.351306, 0.19857, -0.522635, 0.261484, 0.008047, -0.074167, -0.094709, -0.128495, 0.012005, 0.042115, -0.071143, 0.30337, -0.502081, 0.109036, 0.107992, 0.115335, 0.070197, 0.110079, 0.115689, 0.10913, 0.154882, 0.148888, 0.154061]"
CCOc1ncnc2c1nnn2Cc1ccc(Cl)cc1,"[-0.364675, 0.126539, -0.243527, 0.433381, -0.538129, 0.309644, -0.464462, 0.269092, -0.074392, -0.244595, -0.114733, 0.076815, -0.088632, 0.064708, -0.115388, -0.158293, 0.15731, -0.151737, -0.159584, -0.11724, 0.122302, 0.122302, 0.122302, 0.076551, 0.076551, 0.108618, 0.126427, 0.126427, 0.116545, 0.141663, 0.141663, 0.116545]"
Oc1cc2c(cc1)C[C@H]1[N@@H+](C)CC[C@]2(CCC)[C@H]1C,"[-0.57212, 0.333388, -0.283163, 0.022114, 0.013339, -0.117694, -0.258849, -0.227139, 0.102026, 0.042644, -0.24043, -0.043337, -0.199244, 0.085998, -0.174104, -0.08015, -0.326963, -0.04016, -0.352251, 0.460549, 0.125749, 0.111223, 0.138973, 0.109477, 0.107361, 0.083824, 0.338868, 0.127253, 0.146778, 0.136236, 0.110489, 0.110273, 0.085418, 0.107225, 0.081096, 0.076173, 0.069264, 0.071138, 0.101371, 0.103015, 0.099628, 0.075184, 0.11334, 0.11057, 0.115621]"
N#Cc1c(-c2ccccc2)nc(N2CCOCC2)c(C#N)c1N,"[-0.566464, 0.35442, -0.238636, 0.265359, 0.013295, -0.122989, -0.092859, -0.096622, -0.092859, -0.122989, -0.471992, 0.344131, -0.089208, -0.078917, 0.039558, -0.344949, 0.039558, -0.078917, -0.267356, 0.35209, -0.551636, 0.349513, -0.599863, 0.117746, 0.112121, 0.111641, 0.112121, 0.117746, 0.099285, 0.099285, 0.079342, 0.079342, 0.079342, 0.079342, 0.099285, 0.099285, 0.386223, 0.386223]"
CCC1(c2nnc3nc(C)cc(C)n23)CC[NH2+]CC1,"[-0.320397, -0.152213, 0.077228, 0.23888, -0.295521, -0.468239, 0.437167, -0.510416, 0.411627, -0.419627, -0.331126, 0.338, -0.436845, -0.139725, -0.215969, 0.000655, -0.201099, 0.000655, -0.215969, 0.106719, 0.106719, 0.106719, 0.087967, 0.087967, 0.145942, 0.145942, 0.145942, 0.173476, 0.163414, 0.163414, 0.163414, 0.103191, 0.103191, 0.10958, 0.10958, 0.377107, 0.377107, 0.10958, 0.10958, 0.103191, 0.103191]"
[O-]C(=O)C1=C([C@H](O)[C@H](CC)C)[C@H](C)[C@H]2N1C(=O)[C@@H]2[C@H](O)C,"[-0.809352, 0.69225, -0.800214, -0.031503, -0.080513, 0.200349, -0.591448, 0.003601, -0.106309, -0.323899, -0.365883, 0.03554, -0.35837, 0.075438, -0.287638, 0.553779, -0.546447, -0.241821, 0.310849, -0.653282, -0.425724, 0.048991, 0.404872, 0.053733, 0.065127, 0.067174, 0.09883, 0.099702, 0.098693, 0.105405, 0.113447, 0.116456, 0.069659, 0.1135, 0.110889, 0.108533, 0.080027, 0.128592, 0.053859, 0.431977, 0.126567, 0.126711, 0.12785]"
CCC(c1cccs1)n1c(C)c(C)c(C#N)c1N,"[-0.322371, -0.123498, 0.10586, -0.023457, -0.161539, -0.120306, -0.191962, 0.047139, -0.160226, 0.096918, -0.372716, -0.002696, -0.338222, -0.272532, 0.392032, -0.672467, 0.343607, -0.693911, 0.104667, 0.104667, 0.104667, 0.086825, 0.086825, 0.100908, 0.138142, 0.127365, 0.162348, 0.122352, 0.122352, 0.122352, 0.116168, 0.116168, 0.116168, 0.369187, 0.369187]"
OC1(C(Br)(Br)Br)CCCC1,"[-0.636874, 0.319564, 0.139916, -0.104476, -0.105219, -0.0768, -0.223694, -0.110085, -0.110085, -0.223694, 0.447194, 0.096597, 0.096597, 0.074467, 0.074467, 0.074467, 0.074467, 0.096597, 0.096597]"
Cc1ccn(-c2ccccc2Br)c1C(=O)[O-],"[-0.340391, 0.08934, -0.296438, -0.078136, -0.023792, 0.134532, -0.160928, -0.086058, -0.083997, -0.137766, 0.044838, -0.101804, -0.112497, 0.668419, -0.811743, -0.824142, 0.113045, 0.116896, 0.109673, 0.141241, 0.13146, 0.138714, 0.117845, 0.11919, 0.1325]"
CCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12,"[-0.363913, 0.113648, -0.225658, 0.276959, -0.310645, 0.015308, -0.292415, 0.498737, -0.655817, -0.20436, 0.172146, -0.390146, -0.048429, -0.104786, 0.194682, -0.188863, -0.148594, 0.072255, -0.361402, 0.167541, -0.398439, -0.157561, 0.117418, 0.117418, 0.117418, 0.06561, 0.06561, 0.119981, 0.109026, 0.123734, 0.131119, 0.131119, 0.131119, 0.110645, 0.110645, 0.047311, 0.092772, 0.092772, 0.083746, 0.083746, 0.055907, 0.055907, 0.125577, 0.125577, 0.125577]"
CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(C)cc1F,"[-0.303407, -0.179489, 0.465949, -0.612851, 1.235026, -0.640374, -0.640374, -0.246613, 0.001683, -0.150575, 0.149211, -0.389783, 0.350075, -0.189368, 0.027138, -0.131008, -0.172005, 0.204233, -0.380503, -0.285419, 0.229172, -0.140399, 0.112334, 0.112334, 0.112334, 0.11946, 0.11946, 0.15479, 0.146592, 0.111964, 0.147423, 0.122439, 0.126042, 0.126042, 0.126042, 0.162423]"
NC(=O)C1(CCCc2cnccn2)CC[NH+](Cc2cccnc2)CC1,"[-0.687792, 0.602973, -0.69207, 0.014513, -0.178509, -0.118603, -0.200447, 0.246591, 0.00834, -0.34743, 0.04285, 0.054702, -0.356602, -0.198033, -0.037873, -0.011488, -0.097223, 0.023962, -0.087487, -0.133733, 0.110091, -0.417291, 0.057623, -0.037873, -0.198033, 0.387338, 0.387338, 0.090421, 0.090421, 0.067524, 0.067524, 0.107684, 0.107684, 0.114729, 0.109529, 0.107338, 0.113037, 0.113037, 0.11608, 0.11608, 0.317948, 0.139912, 0.139912, 0.150373, 0.132973, 0.095712, 0.108017, 0.11608, 0.11608, 0.113037, 0.113037]"
CCc1nn(C)c(OC)c1C[NH2+]C1CCC([NH+](C)C)C1,"[-0.313492, -0.12742, 0.181786, -0.502225, 0.136447, -0.24447, 0.219782, -0.208203, -0.144489, -0.227905, 0.001959, -0.21645, 0.157441, -0.175051, -0.182394, 0.124555, 0.040908, -0.248155, -0.248155, -0.262462, 0.105605, 0.105605, 0.105605, 0.094109, 0.094109, 0.131746, 0.131746, 0.131746, 0.118872, 0.118872, 0.118872, 0.125502, 0.125502, 0.323026, 0.323026, 0.097852, 0.106254, 0.106254, 0.098399, 0.098399, 0.113178, 0.331446, 0.144952, 0.144952, 0.144952, 0.144952, 0.144952, 0.144952, 0.131278, 0.131278]"
CCC(CC)(CO)NS(=O)(=O)c1ccnc(Cl)c1,"[-0.318707, -0.155609, 0.240703, -0.155609, -0.318707, 0.050408, -0.596213, -0.610762, 1.201272, -0.619556, -0.619556, -0.037862, -0.135019, 0.140347, -0.398775, 0.316562, -0.119362, -0.185034, 0.104273, 0.104273, 0.104273, 0.079327, 0.079327, 0.079327, 0.079327, 0.104273, 0.104273, 0.104273, 0.074119, 0.074119, 0.43522, 0.354144, 0.15393, 0.118882, 0.168121]"
O=C([O-])c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,"[-0.776348, 0.719805, -0.787971, -0.123543, 0.076751, -0.022112, -0.059894, -0.188015, 0.774684, -0.256317, -0.256317, -0.256317, 0.103091, -0.367092, 0.186179, -0.058741, 0.040932, -0.070534, -0.134465, 0.104098, -0.42302, 0.065504, 0.165703, 0.109232, 0.117978, 0.131933, 0.09116, 0.093633]"
CCC([NH3+])C(c1ccccc1Br)n1nc(C)nc1C,"[-0.314203, -0.161336, 0.151256, -0.460659, 0.003732, -0.011545, -0.110333, -0.089148, -0.063152, -0.139765, 0.053245, -0.075298, 0.058082, -0.450946, 0.425537, -0.416509, -0.621658, 0.380519, -0.430117, 0.105987, 0.105987, 0.105987, 0.084885, 0.084885, 0.099542, 0.388806, 0.388806, 0.388806, 0.126993, 0.130801, 0.121645, 0.12579, 0.131636, 0.145894, 0.145894, 0.145894, 0.14802, 0.14802, 0.14802]"
CCC(OCC(O)C[NH+]1CCOCC1)c1ccccc1,"[-0.317403, -0.147118, 0.155043, -0.33362, -0.019711, 0.198183, -0.604301, -0.119555, 0.002667, -0.094052, 0.033643, -0.337003, 0.033643, -0.094052, 0.040509, -0.145124, -0.096711, -0.112321, -0.096711, -0.145124, 0.102126, 0.102126, 0.102126, 0.08302, 0.08302, 0.051428, 0.077923, 0.077923, 0.054295, 0.420339, 0.136393, 0.136393, 0.319367, 0.136528, 0.136528, 0.09161, 0.09161, 0.09161, 0.09161, 0.136528, 0.136528, 0.11012, 0.106792, 0.10626, 0.106792, 0.11012]"
S(C(=O)N1CCCC1)C1=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@H]2[C@H]1C,"[-0.121098, 0.46287, -0.629196, -0.130813, -0.006871, -0.135042, -0.129512, -0.019902, -0.0501, -0.014526, 0.694761, -0.801743, -0.787194, -0.281372, 0.5548, -0.529243, -0.249429, 0.310735, -0.631751, -0.400714, 0.088657, 0.025275, -0.358995, 0.081625, 0.078722, 0.088769, 0.082248, 0.081516, 0.08963, 0.079965, 0.073394, 0.148344, 0.038256, 0.425986, 0.123432, 0.121188, 0.12484, 0.077397, 0.075352, 0.120881, 0.115898, 0.112961]"
O=C1CCN2CCC(n3nnc4ccccc34)c3cccc(c32)N1,"[-0.731718, 0.618524, -0.291627, -0.011955, -0.150201, -0.024279, -0.207138, 0.092488, 0.069845, -0.142227, -0.354585, 0.127041, -0.14007, -0.09996, -0.079276, -0.16567, 0.06986, -0.054239, -0.148747, -0.111787, -0.192194, 0.138187, 0.056309, -0.407672, 0.134694, 0.134694, 0.086486, 0.086486, 0.080841, 0.080841, 0.102417, 0.102417, 0.105194, 0.134656, 0.113817, 0.118913, 0.13853, 0.107298, 0.111788, 0.135083, 0.366933]"
C[C@@]12CC[C@H]3C[C@]1(C#N)N(C(=O)c1ccccc1)C[C@@]23C,"[-0.383409, 0.095926, -0.180713, -0.161271, -0.025206, -0.222378, 0.13547, 0.331508, -0.524873, -0.205787, 0.512955, -0.644207, -0.045287, -0.115684, -0.090284, -0.091006, -0.090284, -0.115684, -0.082723, 0.097889, -0.369487, 0.12327, 0.12327, 0.12327, 0.093185, 0.093185, 0.081259, 0.081259, 0.081641, 0.11649, 0.11649, 0.121811, 0.115266, 0.112267, 0.115266, 0.121811, 0.096418, 0.096418, 0.120653, 0.120653, 0.120653]"
[O-]C(=O)[C@]1(C)C[C@H]2[C@@](C)([C@@H]3[C@@](C)(/C(=C/O)C(=O)CC3)CC2)CC1,"[-0.839552, 0.687558, -0.841369, 0.055892, -0.359923, -0.19383, -0.020029, 0.133545, -0.376588, -0.076279, 0.159337, -0.386217, -0.228481, 0.152308, -0.510834, 0.533663, -0.629011, -0.273038, -0.143128, -0.181529, -0.139829, -0.176023, -0.154122, 0.10964, 0.111022, 0.110023, 0.074145, 0.071646, 0.048713, 0.108693, 0.109118, 0.109157, 0.056984, 0.110407, 0.107449, 0.114119, 0.111994, 0.462155, 0.131782, 0.119244, 0.07928, 0.082717, 0.078026, 0.067707, 0.077498, 0.069941, 0.069043, 0.074015, 0.071608, 0.071357]"
Cc1ccc(C)c(Nc2ncnc3[nH]ccc(=O)c23)c1,"[-0.369172, 0.161794, -0.174987, -0.153787, 0.071611, -0.366933, 0.160131, -0.344079, 0.449075, -0.523292, 0.314683, -0.568038, 0.417257, -0.281434, 0.123934, -0.331048, 0.459444, -0.634743, -0.300949, -0.256126, 0.118508, 0.118508, 0.118508, 0.111623, 0.112119, 0.122409, 0.122409, 0.122409, 0.303018, 0.095568, 0.378506, 0.148343, 0.148302, 0.126428]"
CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(=O)n(C)c1,"[-0.361234, 0.068184, -0.361234, 0.101202, -0.129294, -0.075615, -0.042911, 0.709303, -0.820801, -0.818181, -0.097036, -0.166816, 1.20916, -0.635767, -0.635767, -0.539326, 0.158353, -0.078068, -0.267471, 0.488807, -0.73065, 0.02151, -0.230321, -0.083329, 0.108717, 0.108717, 0.108717, 0.058752, 0.108717, 0.108717, 0.108717, 0.129695, 0.129172, 0.126149, 0.376786, 0.133937, 0.15272, 0.128736, 0.128736, 0.128736, 0.171577]"
[NH3+]Cc1nnn(-c2nccs2)c1-c1cccs1,"[-0.427787, 0.008325, 0.079287, -0.25144, -0.158586, 0.08829, 0.225092, -0.436365, 0.063184, -0.214098, 0.100708, 0.04739, -0.058101, -0.131293, -0.112603, -0.170649, 0.08759, 0.401525, 0.401525, 0.401525, 0.131374, 0.131374, 0.137258, 0.196532, 0.146273, 0.14053, 0.173139]"
CC(=O)NC1(C)C(O)OC(C)(CO)C(C)(O)C1(C)O,"[-0.492958, 0.661408, -0.667983, -0.448976, 0.142235, -0.387389, 0.336116, -0.625218, -0.400047, 0.222288, -0.428016, 0.044424, -0.593989, 0.211734, -0.430515, -0.57716, 0.260271, -0.412913, -0.608373, 0.154948, 0.154948, 0.154948, 0.309486, 0.118645, 0.118645, 0.118645, 0.055337, 0.427688, 0.12723, 0.12723, 0.12723, 0.073128, 0.073128, 0.40506, 0.136915, 0.136915, 0.136915, 0.446776, 0.12756, 0.12756, 0.12756, 0.408563]"
O=c1cc(CSc2ncccn2)[nH]n1-c1nc2ccccc2o1,"[-0.625706, 0.542269, -0.422359, 0.314175, -0.216623, -0.07146, 0.361178, -0.415794, 0.166547, -0.208326, 0.175519, -0.455758, -0.269263, -0.110977, 0.495728, -0.561805, 0.147603, -0.158417, -0.109822, -0.091418, -0.189372, 0.173997, -0.227977, 0.203606, 0.153743, 0.153743, 0.112301, 0.14867, 0.112301, 0.370184, 0.133331, 0.113491, 0.111122, 0.145572]"
Cc1csc(NC(=O)C2CCC[NH+]2C2CC[NH2+]CC2)n1,"[-0.386663, 0.2995, -0.315905, 0.047687, 0.33491, -0.395644, 0.541132, -0.542782, -0.004946, -0.161439, -0.13391, -0.03114, -0.05807, 0.103942, -0.228882, 0.002688, -0.21126, 0.002688, -0.228882, -0.526255, 0.129921, 0.129921, 0.129921, 0.183879, 0.386297, 0.153057, 0.109074, 0.109074, 0.095232, 0.095232, 0.119425, 0.119425, 0.314109, 0.105931, 0.126293, 0.126293, 0.111354, 0.111354, 0.381072, 0.381072, 0.111354, 0.111354, 0.126293, 0.126293]"
CCOC(=O)c1c(Cn2ccnc2)oc2ccccc12,"[-0.364362, 0.118306, -0.26338, 0.622091, -0.604524, -0.25023, 0.252542, -0.124098, 0.0496, -0.117945, -0.041711, -0.538024, 0.094006, -0.194262, 0.202254, -0.199845, -0.084588, -0.111462, -0.127865, -0.005959, 0.119519, 0.119519, 0.119519, 0.071463, 0.071463, 0.144038, 0.144038, 0.14178, 0.127754, 0.14422, 0.149868, 0.110491, 0.112372, 0.113414]"
Cn1nccc1-c1nnc(Nc2ccn(Cc3ccccc3)n2)s1,"[-0.251331, 0.221334, -0.415782, 0.005241, -0.26478, 0.056689, 0.091454, -0.222376, -0.410194, 0.318535, -0.334122, 0.31947, -0.341583, -0.051553, 0.197728, -0.09732, 0.074348, -0.154046, -0.088753, -0.106589, -0.09467, -0.144931, -0.489098, 0.031617, 0.126676, 0.126676, 0.126676, 0.135066, 0.160956, 0.391593, 0.159498, 0.154886, 0.11157, 0.11157, 0.111527, 0.107462, 0.107571, 0.107462, 0.111527]"
CN(C)C1=NC(c2ccccc2)=NS(N(C)C)=N1,"[-0.218909, -0.068535, -0.218909, 0.54551, -0.629305, 0.462508, -0.007553, -0.110074, -0.096602, -0.08418, -0.096602, -0.110074, -0.652536, 0.718882, -0.202873, -0.221903, -0.221903, -0.678945, 0.111019, 0.111019, 0.111019, 0.111019, 0.111019, 0.111019, 0.112682, 0.111844, 0.107957, 0.111844, 0.112682, 0.11148, 0.11148, 0.11148, 0.11148, 0.11148, 0.11148]"
CC1(O)c2ccccc2C(C)(O)c2c1cc(F)c1ccccc21,"[-0.426377, 0.340016, -0.64245, -0.03093, -0.139977, -0.103645, -0.103645, -0.139977, -0.033076, 0.350151, -0.428811, -0.620271, -0.087646, 0.018837, -0.274414, 0.251463, -0.152802, -0.053437, -0.129572, -0.096443, -0.100792, -0.140044, 0.060279, 0.130401, 0.130401, 0.130401, 0.445384, 0.117147, 0.107805, 0.107805, 0.117147, 0.128234, 0.128234, 0.128234, 0.425618, 0.140853, 0.111346, 0.111095, 0.111859, 0.111604]"
CC[C@@H](C)[C@H](NS(=O)(=O)C=Cc1ccccc1)C(N)=O,"[-0.322261, -0.107671, 0.045181, -0.361201, 0.007766, -0.561016, 1.264461, -0.680773, -0.680773, -0.344895, 0.019947, 0.078248, -0.129792, -0.094955, -0.085399, -0.094955, -0.129792, 0.602423, -0.685517, -0.701658, 0.099953, 0.099953, 0.099953, 0.067914, 0.067914, 0.061581, 0.111792, 0.111792, 0.111792, 0.100889, 0.332603, 0.201549, 0.133145, 0.122651, 0.114285, 0.113803, 0.114285, 0.122651, 0.38706, 0.38706]"
O=S(=O)(C=Cc1ccccc1)NCC#Cc1ccccc1F,"[-0.664798, 1.261423, -0.664798, -0.360977, -0.001276, 0.0735, -0.126363, -0.097502, -0.078566, -0.097502, -0.126363, -0.56248, 0.089061, -0.092539, -0.136897, 0.014679, -0.107469, -0.121508, -0.054554, -0.232491, 0.257313, -0.154937, 0.201573, 0.129745, 0.125195, 0.113008, 0.113143, 0.113008, 0.125195, 0.353248, 0.097453, 0.097453, 0.128914, 0.117421, 0.11517, 0.154518]"
C=CCNc1nc(-c2c(C(=O)OC)c(C)n(C3CC3)c2C)cs1,"[-0.340383, -0.063069, 0.031926, -0.374712, 0.332284, -0.571538, 0.228385, -0.127647, -0.286862, 0.628484, -0.641159, -0.249397, -0.132929, 0.205621, -0.400587, -0.064841, 0.092493, -0.246834, -0.246834, 0.1481, -0.379594, -0.314307, 0.002665, 0.139715, 0.139715, 0.12044, 0.073763, 0.073763, 0.347031, 0.10929, 0.10929, 0.10929, 0.132509, 0.132509, 0.132509, 0.083541, 0.127807, 0.127807, 0.127807, 0.127807, 0.126794, 0.126794, 0.126794, 0.175754]"
CSc1sc(C(=O)[O-])c2c1CC(C[NH3+])CC2,"[-0.35129, -0.02786, -0.08408, 0.029614, -0.210289, 0.701563, -0.791794, -0.841543, 0.069209, -0.002767, -0.177612, 0.000773, 0.013732, -0.451711, -0.168431, -0.137744, 0.147454, 0.147454, 0.147454, 0.088453, 0.088453, 0.074191, 0.095417, 0.095417, 0.399372, 0.399372, 0.399372, 0.085884, 0.085884, 0.088026, 0.088026]"
Cc1cc(NC(=O)NC2CC[NH2+]CC2)c(C)n1C,"[-0.383973, 0.156951, -0.456445, 0.084815, -0.445039, 0.694318, -0.700888, -0.529608, 0.178797, -0.221311, 0.001147, -0.206975, 0.001147, -0.221311, 0.035586, -0.372767, -0.006563, -0.216759, 0.126825, 0.126825, 0.126825, 0.142286, 0.365596, 0.345387, 0.051794, 0.106062, 0.106062, 0.103272, 0.103272, 0.378094, 0.378094, 0.103272, 0.103272, 0.106062, 0.106062, 0.125727, 0.125727, 0.125727, 0.117549, 0.117549, 0.117549]"
O=C1N(COC(=O)[C@H]2C(C)(C)[C@@H]2C=C(C)C)C(=O)CN1CC#C,"[-0.612451, 0.604442, -0.294918, 0.175507, -0.30132, 0.662596, -0.6147, -0.294299, 0.223953, -0.387671, -0.387671, -0.060849, -0.240782, 0.197651, -0.376302, -0.376302, 0.577275, -0.555443, -0.189577, -0.201331, 0.009446, -0.018733, -0.370517, 0.113115, 0.113115, 0.159998, 0.117057, 0.117057, 0.117057, 0.117057, 0.117057, 0.117057, 0.091813, 0.097552, 0.115834, 0.115834, 0.115834, 0.115834, 0.115834, 0.115834, 0.15939, 0.15939, 0.129845, 0.129845, 0.280586]"
O=C(Nc1cccnc1)C1C2CCC(C2)[NH+]1Cc1nccs1,"[-0.556445, 0.545407, -0.39294, 0.205286, -0.144861, -0.121124, 0.079192, -0.407855, 0.005083, -0.068248, -0.015378, -0.156215, -0.197603, 0.120796, -0.231327, -0.042813, -0.119397, 0.16471, -0.36417, 0.033461, -0.219466, 0.08851, 0.360597, 0.134328, 0.132637, 0.091303, 0.122685, 0.164828, 0.109391, 0.090908, 0.090908, 0.105167, 0.105167, 0.093362, 0.121441, 0.121441, 0.30858, 0.164813, 0.164813, 0.12631, 0.186715]"
Nc1cc(I)c2cccnc2c1O,"[-0.676689, 0.195704, -0.217508, 0.007785, -0.112975, -0.014782, -0.065482, -0.158575, 0.120435, -0.401959, 0.105447, 0.120805, -0.501326, 0.349778, 0.349778, 0.148893, 0.110539, 0.126458, 0.093429, 0.420242]"
CCCC(C(O)OCC)C(O)n1nnc2ccccc12,"[-0.321302, -0.075755, -0.142174, -0.144675, 0.383915, -0.642297, -0.378356, 0.120159, -0.36736, 0.311918, -0.5937, 0.011488, -0.139333, -0.352956, 0.124585, -0.137827, -0.103801, -0.078405, -0.164575, 0.088547, 0.0989, 0.0989, 0.0989, 0.064465, 0.064465, 0.07189, 0.07189, 0.093581, 0.015435, 0.44657, 0.05614, 0.05614, 0.11485, 0.11485, 0.11485, 0.064184, 0.454886, 0.13364, 0.116886, 0.119511, 0.130971]"
COc1ccc(-c2ccc(C[NH3+])c(F)c2)c(F)c1,"[-0.130242, -0.238669, 0.293552, -0.241743, -0.086397, -0.10799, 0.119848, -0.165277, -0.111532, -0.07028, 0.022736, -0.451876, 0.253208, -0.154511, -0.27597, 0.289616, -0.153546, -0.373831, 0.109663, 0.109663, 0.109663, 0.133354, 0.123374, 0.121654, 0.124088, 0.115812, 0.115812, 0.400656, 0.400656, 0.400656, 0.152856, 0.164999]"
CCOC(=O)C1C[NH+](Cc2ccccc2)CCC1(F)F,"[-0.363308, 0.123709, -0.279029, 0.648807, -0.596309, -0.316994, -0.039612, -0.005506, -0.105205, 0.060618, -0.150519, -0.090656, -0.09925, -0.090656, -0.150519, -0.021333, -0.319811, 0.560123, -0.244977, -0.244977, 0.119491, 0.119491, 0.119491, 0.072822, 0.072822, 0.199326, 0.134702, 0.134702, 0.326038, 0.142527, 0.142527, 0.127813, 0.110192, 0.110287, 0.110192, 0.127813, 0.121215, 0.121215, 0.156369, 0.156369]"
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,"[-0.530254, 0.423666, -0.012311, -0.255328, -0.081819, 0.189202, -0.61668, -0.043992, -0.119269, 0.156135, -0.392131, -0.13664, 0.22973, -0.378176, -0.38916, -0.189014, -0.115084, -0.185159, 0.264616, -0.574474, -0.25544, 0.246888, -0.630284, -0.217231, 0.14299, 0.157319, 0.088976, 0.069086, 0.424432, 0.07529, 0.106247, 0.107926, 0.117472, 0.062523, 0.10006, 0.095333, 0.094166, 0.096939, 0.103781, 0.097774, 0.071266, 0.074965, 0.063017, 0.069299, 0.069559, 0.075729, 0.008637, 0.410043, 0.09639, 0.090189, 0.03353, 0.429088, 0.084742, 0.095439]"
FC(Oc1cc(-c2ccccc2)ccc1)(C([O-])=O)C([O-])=O,"[-0.211143, 0.23296, -0.322078, 0.286395, -0.259159, 0.085078, 0.058929, -0.143245, -0.096443, -0.111506, -0.096188, -0.145076, -0.180613, -0.057595, -0.23474, 0.616642, -0.761696, -0.763258, 0.600479, -0.77668, -0.755331, 0.138636, 0.108173, 0.108008, 0.105874, 0.107148, 0.111767, 0.111845, 0.114329, 0.128488]"
Cc1cc(N(CC2CCC2)S(=O)(=O)c2cccc(C#N)c2)no1,"[-0.415357, 0.344938, -0.39991, 0.334475, -0.313815, -0.037291, 0.018791, -0.164016, -0.130023, -0.164016, 1.140721, -0.573392, -0.573392, -0.110052, -0.051744, -0.067433, -0.071968, 0.054665, 0.315416, -0.481411, -0.090519, -0.385267, -0.093541, 0.150994, 0.150994, 0.150994, 0.170304, 0.093466, 0.093466, 0.057783, 0.074409, 0.074409, 0.070846, 0.070846, 0.074409, 0.074409, 0.15042, 0.143564, 0.159077, 0.153745]"
CCN(CC)c1ccc2nc(Cl)sc2c1N,"[-0.357404, 0.02752, -0.219968, 0.02752, -0.357404, 0.055443, -0.155514, -0.205065, 0.207397, -0.452176, 0.228034, -0.040718, 0.036747, -0.138252, 0.200937, -0.682468, 0.108046, 0.108046, 0.108046, 0.060023, 0.060023, 0.060023, 0.060023, 0.108046, 0.108046, 0.108046, 0.121944, 0.127955, 0.343551, 0.343551]"
NC(=O)C1C[NH+](Cc2c3ccccc3cc3ccccc23)CCO1,"[-0.676026, 0.590586, -0.699566, 0.055928, -0.10798, 0.011035, -0.106424, -0.035439, 0.025874, -0.158939, -0.080478, -0.1043, -0.134604, 0.066777, -0.179489, 0.067723, -0.140761, -0.099374, -0.085992, -0.158451, 0.028357, -0.075411, 0.051319, -0.303644, 0.388152, 0.39592, 0.126608, 0.13074, 0.14703, 0.295969, 0.145654, 0.146772, 0.120061, 0.113881, 0.114305, 0.117092, 0.126342, 0.114578, 0.112133, 0.111958, 0.126879, 0.113028, 0.13365, 0.072971, 0.095552]"
Clc1c(C2N(OCC)C(=O)CN2C(=O)OC)ccc(Cl)c1,"[-0.086847, 0.127566, -0.044212, 0.156481, -0.111005, -0.201991, 0.096939, -0.362223, 0.532543, -0.564764, -0.177415, -0.260646, 0.678882, -0.637648, -0.264611, -0.124773, -0.089064, -0.161379, 0.177323, -0.131196, -0.222266, 0.100853, 0.067405, 0.063583, 0.117064, 0.117829, 0.123167, 0.140858, 0.150084, 0.123821, 0.110862, 0.107866, 0.13979, 0.141361, 0.16576]"
CC[NH2+]C(C)C(=O)c1cc(Br)cs1,"[-0.364735, 0.051967, -0.214123, 0.067978, -0.385229, 0.415108, -0.491191, -0.126938, -0.133786, 0.095362, -0.090065, -0.201459, 0.166091, 0.123003, 0.123003, 0.123003, 0.105301, 0.105301, 0.356361, 0.356361, 0.131137, 0.138781, 0.138781, 0.138781, 0.161655, 0.209552]"
[S+](O)(c1nccn1-c1ccc(C2=NNC(=O)CC2)cc1)C,"[0.738802, -0.558428, 0.063337, -0.395199, -0.005605, -0.053538, 0.011084, 0.134989, -0.152029, -0.109451, 0.026199, 0.202441, -0.303351, -0.250608, 0.601135, -0.691235, -0.254631, -0.181259, -0.112145, -0.155171, -0.495028, 0.508437, 0.146353, 0.185309, 0.148567, 0.133127, 0.365283, 0.1358, 0.140072, 0.120746, 0.121183, 0.127891, 0.143465, 0.221066, 0.205662, 0.236729]"
O=C(Oc1c2c(ccc1)C(=O)C(N1CC1)=CC2=O)c1ccc(C)cc1,"[-0.609802, 0.626147, -0.292782, 0.271239, -0.149766, -0.033417, -0.085716, -0.04588, -0.166626, 0.400281, -0.462794, 0.135458, -0.17655, -0.11377, -0.122558, -0.305304, 0.463289, -0.504846, -0.099935, -0.076516, -0.163278, 0.192416, -0.382128, -0.164403, -0.075626, 0.123254, 0.132199, 0.160658, 0.128452, 0.123673, 0.1284, 0.122415, 0.163052, 0.12209, 0.12342, 0.127672, 0.123828, 0.124195, 0.121461, 0.118098]"
Clc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)C2)cc1,"[-0.123853, 0.182706, -0.153794, -0.048042, -0.131812, 1.17979, -0.633901, -0.631653, -0.385762, 0.061783, 0.070754, -0.147285, -0.093119, -0.10865, -0.091655, -0.1533, -0.114765, -0.047818, -0.151143, 0.159697, 0.141375, 0.110314, 0.112509, 0.107059, 0.107695, 0.107059, 0.112509, 0.131115, 0.131115, 0.141375, 0.159697]"
Cn1c2c(c(=O)n(C)c1=O)C[NH+](CC1CCCO1)CN2,"[-0.21538, -0.158057, 0.338663, -0.317391, 0.507873, -0.653953, -0.178364, -0.201881, 0.608645, -0.651617, -0.022011, -0.031026, -0.137211, 0.189064, -0.184037, -0.156297, 0.073951, -0.350483, 0.102738, -0.373109, 0.135309, 0.135309, 0.135309, 0.122568, 0.122568, 0.122568, 0.124121, 0.124121, 0.316265, 0.138667, 0.138667, 0.05756, 0.097287, 0.097287, 0.087108, 0.087108, 0.059629, 0.059629, 0.139963, 0.139963, 0.368878]"
O=C1C(N)=C(C)C(=O)C2=C1C(=C)[C@]1(OC)N2C[C@H]2[C@@H]1[NH2+]2,"[-0.500828, 0.393728, 0.187846, -0.521497, -0.156694, -0.329308, 0.366226, -0.562986, 0.115072, -0.2105, 0.040031, -0.316484, 0.288681, -0.291951, -0.121845, -0.163831, -0.071499, 0.0801, -0.042872, -0.275544, 0.377205, 0.369654, 0.1172, 0.111672, 0.117784, 0.152672, 0.141509, 0.111548, 0.092623, 0.10331, 0.120404, 0.131475, 0.171066, 0.188617, 0.375355, 0.412062]"
CSc1nnc(C(C)c2ccccc2)n1C1CC1,"[-0.343494, -0.015446, 0.217803, -0.410833, -0.380674, 0.275465, -0.036891, -0.342096, 0.077103, -0.147616, -0.092231, -0.10994, -0.092231, -0.147616, -0.096596, 0.090446, -0.241524, -0.241524, 0.152542, 0.152542, 0.152542, 0.09588, 0.115424, 0.115424, 0.115424, 0.106079, 0.106634, 0.10622, 0.106634, 0.106079, 0.098234, 0.127058, 0.127058, 0.127058, 0.127058]"
[O-]C(=O)c1c(O)c(O)c(C(C)C)c2c1cc(C)c(C)c2,"[-0.822857, 0.73477, -0.82251, -0.254478, 0.195899, -0.52375, 0.142842, -0.511834, -0.113175, 0.120857, -0.360373, -0.360541, 0.030104, 0.039372, -0.224165, 0.094983, -0.360465, 0.091473, -0.359832, -0.213361, 0.447978, 0.436274, 0.054885, 0.10787, 0.106278, 0.105436, 0.107954, 0.105729, 0.106738, 0.105925, 0.113422, 0.113975, 0.118874, 0.112791, 0.113212, 0.117938, 0.101764]"
O=C1OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,"[-0.589679, 0.606775, -0.289888, 0.032414, -0.088602, -0.034803, -0.193163, 0.14148, -0.077423, 0.48829, -0.662458, -0.068998, 0.022484, -0.113711, 0.03366, -0.137223, -0.086325, -0.068962, -0.172179, 0.208533, -0.42375, 0.160433, 0.128745, 0.128745, 0.155465, 0.137128, 0.137128, 0.149494, 0.123946, 0.113862, 0.11461, 0.123973]"
[NH3+]C(CSc1ccc(Cl)cc1)c1ccccc1,"[-0.46673, 0.170906, -0.212553, -0.168542, 0.059906, -0.101206, -0.156499, 0.159711, -0.14215, -0.156499, -0.101206, 0.020926, -0.143197, -0.090931, -0.097894, -0.090931, -0.143197, 0.397806, 0.397806, 0.397806, 0.101943, 0.127248, 0.127248, 0.125312, 0.142247, 0.142247, 0.125312, 0.120711, 0.111686, 0.11031, 0.111686, 0.120711]"
COC(=C(C)c1ccccc1)n1nnc2ccccc12,"[-0.112653, -0.274004, 0.194659, 8e-06, -0.358338, 0.07384, -0.141256, -0.093996, -0.104187, -0.093996, -0.141256, 0.031951, -0.104814, -0.337478, 0.125984, -0.138621, -0.101436, -0.074085, -0.165302, 0.080832, 0.095481, 0.095481, 0.095481, 0.128426, 0.128426, 0.128426, 0.114883, 0.107195, 0.107941, 0.107195, 0.114883, 0.136452, 0.116524, 0.120577, 0.136773]"
CC(C)(C)N(C(=O)[O-])c1c(Cl)ccc2c1OCO2,"[-0.411702, 0.385042, -0.411702, -0.411702, -0.316136, 0.793315, -0.824922, -0.877939, 0.068622, 0.060941, -0.121356, -0.170733, -0.187231, 0.161033, 0.082995, -0.238153, 0.226623, -0.279754, 0.113147, 0.113147, 0.113147, 0.113147, 0.113147, 0.113147, 0.113147, 0.113147, 0.113147, 0.132071, 0.147723, 0.08732, 0.08732]"
Cc1c2c(c(C)n1-c1ccccc1)C1([NH2+]CC2)C(=O)Nc2ccccc21,"[-0.376162, 0.118904, -0.089073, -0.200499, 0.148321, -0.385633, -0.095884, 0.173266, -0.170229, -0.083983, -0.105235, -0.083983, -0.170229, 0.11351, -0.210151, 0.012437, -0.157593, 0.525195, -0.593416, -0.388694, 0.20072, -0.195414, -0.070523, -0.122714, -0.102987, -0.094615, 0.124885, 0.124885, 0.124885, 0.125691, 0.125691, 0.125691, 0.131049, 0.112987, 0.110711, 0.112987, 0.131049, 0.366157, 0.366157, 0.112249, 0.112249, 0.103813, 0.103813, 0.392854, 0.141632, 0.111625, 0.111805, 0.131801]"
Cc1ccc(C(=O)NC([NH+](C)C)C(Cl)(Cl)Cl)cc1,"[-0.383337, 0.180528, -0.158494, -0.099066, -0.07126, 0.570792, -0.610118, -0.469899, 0.12924, 0.037637, -0.251553, -0.251553, 0.231978, -0.077937, -0.077937, -0.077937, -0.099066, -0.158494, 0.124384, 0.124384, 0.124384, 0.121086, 0.12462, 0.351836, 0.154181, 0.329447, 0.156074, 0.156074, 0.156074, 0.156074, 0.156074, 0.156074, 0.12462, 0.121086]"
O=C([O-])CC(c1cccc(Cl)c1)c1nnn[n-]1,"[-0.769133, 0.719282, -0.88312, -0.290805, -0.046914, 0.104094, -0.111957, -0.083883, -0.182131, 0.157919, -0.168432, -0.228684, 0.312802, -0.417552, -0.25712, -0.25712, -0.417552, 0.117497, 0.117497, 0.098549, 0.105303, 0.111489, 0.132686, 0.137285]"
Cn1cnc(C2[NH2+]CCC2NC(=O)OC(C)(C)C)c1,"[-0.240812, 0.101964, 0.114551, -0.231549, 0.119137, 0.056871, -0.513295, 0.031717, -0.21164, 0.145529, -0.503185, 0.758859, -0.724841, -0.358272, 0.455928, -0.435541, -0.437107, -0.419901, -0.16018, 0.146987, 0.132992, 0.150472, 0.200585, 0.385362, 0.07734, 0.283532, 0.046837, 0.075807, 0.096317, 0.099363, 0.073817, 0.360431, 0.121214, 0.125234, 0.130158, 0.126558, 0.130955, 0.121553, 0.123236, 0.124233, 0.122872, 0.195911]"
CC1CCc2c(sc(N(CCC(=O)[O-])C(C)C)c2C(N)=O)C1,"[-0.366313, 0.087899, -0.151239, -0.155535, 0.014606, -0.014322, -0.048955, 0.112171, -0.23579, 0.002479, -0.313995, 0.75587, -0.878107, -0.819411, 0.219323, -0.393354, -0.393354, -0.209851, 0.661613, -0.686936, -0.700441, -0.178369, 0.103242, 0.103242, 0.103242, 0.04996, 0.076397, 0.076397, 0.082475, 0.082475, 0.061848, 0.061848, 0.112697, 0.112697, 0.048544, 0.110631, 0.110631, 0.110631, 0.110631, 0.110631, 0.110631, 0.387421, 0.387421, 0.089162, 0.089162]"
OCC(O)C(O)c1nn(-c2ccccc2)c2nc3ccccc3nc12,"[-0.607147, 0.046517, 0.145548, -0.613805, 0.157055, -0.621314, 0.0697, -0.262312, 0.05811, 0.163723, -0.184056, -0.075119, -0.116255, -0.075119, -0.184056, 0.22766, -0.355471, 0.186382, -0.16683, -0.067064, -0.075511, -0.163314, 0.169288, -0.347378, 0.082781, 0.443527, 0.067034, 0.067034, 0.050103, 0.421594, 0.061514, 0.429356, 0.113954, 0.114299, 0.108984, 0.114299, 0.113954, 0.131086, 0.121508, 0.121508, 0.128229]"
Cn1cc(S(=O)(=O)Oc2ccccc2F)c(=O)n(C)c1=O,"[-0.235646, -0.028318, 0.147649, -0.371445, 1.264098, -0.583994, -0.588545, -0.347111, 0.174816, -0.211267, -0.089395, -0.09285, -0.214907, 0.190729, -0.137662, 0.547597, -0.578425, -0.155249, -0.211309, 0.593229, -0.595588, 0.140546, 0.140736, 0.146083, 0.158279, 0.14387, 0.117583, 0.117327, 0.153279, 0.13659, 0.133999, 0.135299]"
CC(C)c1nc2scc(-c3ccccn3)n2c1CC#N,"[-0.350795, 0.081309, -0.350795, 0.116252, -0.545146, 0.219235, 0.090551, -0.266776, 0.103694, 0.201972, -0.172135, -0.02124, -0.135244, 0.110715, -0.42894, -0.065519, 0.031018, -0.222636, 0.39622, -0.554974, 0.105809, 0.105809, 0.105809, 0.064854, 0.105809, 0.105809, 0.105809, 0.211846, 0.149345, 0.129304, 0.132842, 0.103544, 0.168322, 0.168322]"
CC(=O)c1c(C=CN(C)C)ncnc1C(F)(F)F,"[-0.494862, 0.562425, -0.555232, -0.182328, 0.308596, -0.3606, 0.083381, 0.106448, -0.249811, -0.249811, -0.457775, 0.288707, -0.459991, 0.075721, 0.739856, -0.243017, -0.243017, -0.243017, 0.165224, 0.165224, 0.165224, 0.132634, 0.102977, 0.124114, 0.124114, 0.124114, 0.124114, 0.124114, 0.124114, 0.098361]"
COC(=O)CN(C(=O)C#Cc1ccccc1)C(C)C,"[-0.124728, -0.259502, 0.62598, -0.58366, -0.190643, -0.167177, 0.567086, -0.67002, -0.245511, -0.002808, 0.100083, -0.119971, -0.097083, -0.071002, -0.096903, -0.117762, 0.215152, -0.390097, -0.395124, 0.121738, 0.110051, 0.108432, 0.161744, 0.13897, 0.125985, 0.119205, 0.111072, 0.119185, 0.123755, 0.059765, 0.118971, 0.128244, 0.115496, 0.125289, 0.115051, 0.120737]"
s1c(C(=O)C(=[NH+]OC(=O)c2cc(C)ccc2)CC)ccc1,"[0.131015, -0.148608, 0.370387, -0.434995, 0.263277, -0.036764, -0.145081, 0.565588, -0.46654, -0.070171, -0.149031, 0.172035, -0.376157, -0.128451, -0.08209, -0.104015, -0.176802, -0.308877, -0.05649, -0.108286, -0.118304, 0.385587, 0.129708, 0.124922, 0.122411, 0.1261, 0.122546, 0.122994, 0.122472, 0.148221, 0.163313, 0.134594, 0.103387, 0.109118, 0.14947, 0.15265, 0.190867]"
COc1nc(CC(C)C)nc(NC2CCCCC2C)c1N,"[-0.123879, -0.223757, 0.353884, -0.581899, 0.439403, -0.267425, 0.147823, -0.366461, -0.361684, -0.551623, 0.344926, -0.408787, 0.137266, -0.180846, -0.113121, -0.126015, -0.152808, 0.029611, -0.363883, -0.033906, -0.685718, 0.103948, 0.103948, 0.103948, 0.099349, 0.099349, 0.039588, 0.103078, 0.103078, 0.103078, 0.103078, 0.103078, 0.103078, 0.292594, 0.04544, 0.079574, 0.079574, 0.065073, 0.065073, 0.068216, 0.068216, 0.068325, 0.068325, 0.048294, 0.105765, 0.105765, 0.105765, 0.327149, 0.327149]"
CC1CCCN(c2cc(-c3ccccc3)[o+]c3ccccc23)C1,"[-0.365461, 0.065023, -0.160263, -0.146655, -0.05072, 0.01046, 0.263679, -0.348312, 0.294201, -0.00313, -0.111076, -0.092405, -0.07643, -0.092405, -0.111076, -0.175026, 0.249068, -0.202048, -0.042786, -0.099535, -0.087194, -0.091122, -0.094884, 0.111583, 0.111583, 0.111583, 0.055161, 0.082534, 0.082534, 0.091138, 0.091138, 0.110231, 0.110231, 0.18253, 0.121407, 0.115158, 0.111406, 0.115158, 0.121407, 0.161015, 0.126051, 0.122777, 0.121187, 0.10614, 0.10614]"
O=C1C2=C(OC1C)OC(CCCCCCC)C(O)(C)C2O,"[-0.608594, 0.417477, -0.3855, 0.459624, -0.282334, 0.144681, -0.38288, -0.236591, 0.127493, -0.186254, -0.120349, -0.125548, -0.125608, -0.129714, -0.072057, -0.326193, 0.257263, -0.63119, -0.433566, 0.190716, -0.600803, 0.108267, 0.133364, 0.131277, 0.133276, 0.084439, 0.096132, 0.089625, 0.073229, 0.071884, 0.068444, 0.070593, 0.066319, 0.065514, 0.065333, 0.061205, 0.054608, 0.059783, 0.094857, 0.09606, 0.094825, 0.439899, 0.135552, 0.128412, 0.136432, 0.067763, 0.422835]"
O=C(C1CC1)N1CC2=C(C1)C1CN(CC3CC3)S(=O)(=O)C1CC2,"[-0.694938, 0.536423, -0.146227, -0.210736, -0.210736, -0.163791, -0.065796, 0.028124, -0.012648, -0.045436, -0.030546, -0.052125, -0.333478, -0.020918, -0.020813, -0.24103, -0.24103, 1.178004, -0.657131, -0.657131, -0.174173, -0.127533, -0.143629, 0.123612, 0.119512, 0.119512, 0.119512, 0.119512, 0.089862, 0.089862, 0.089383, 0.089383, 0.096321, 0.097708, 0.097708, 0.076543, 0.076543, 0.092326, 0.114818, 0.114818, 0.114818, 0.114818, 0.153107, 0.097737, 0.097737, 0.101071, 0.101071]"
CC(C)(C(=O)[O-])n1nnc(C(=O)OC2CCCCC2)c1N,"[-0.401559, 0.177829, -0.401586, 0.648799, -0.786496, -0.801643, 0.002166, -0.182849, -0.284582, -0.172653, 0.606943, -0.586485, -0.34765, 0.236799, -0.203182, -0.111318, -0.126595, -0.112167, -0.2034, 0.34462, -0.636085, 0.145427, 0.146337, 0.127609, 0.131956, 0.129888, 0.115761, 0.054261, 0.081966, 0.089792, 0.070197, 0.070821, 0.067964, 0.065259, 0.063963, 0.069504, 0.083222, 0.088738, 0.360445, 0.377984]"
Cc1cc(S(=O)(=O)NC2CCCC2)cc(N)c1Cl,"[-0.372591, 0.13617, -0.194563, -0.092129, 1.209927, -0.659632, -0.659632, -0.587109, 0.203404, -0.182683, -0.116849, -0.116849, -0.182683, -0.21677, 0.261409, -0.68126, -0.02865, -0.093785, 0.126963, 0.126963, 0.126963, 0.124054, 0.37208, 0.053472, 0.080116, 0.080116, 0.066105, 0.066105, 0.066105, 0.066105, 0.080116, 0.080116, 0.149502, 0.354697, 0.354697]"
Cc1oc(-c2cccs2)nc1CS(=O)(=O)c1nncn1C,"[-0.407276, 0.231921, -0.202706, 0.375456, -0.100469, -0.118343, -0.116583, -0.169966, 0.09091, -0.51827, 0.095275, -0.353649, 1.124706, -0.618265, -0.641214, 0.018125, -0.238236, -0.331275, 0.09207, 0.09313, -0.251429, 0.144525, 0.144525, 0.144525, 0.141969, 0.138013, 0.172055, 0.215227, 0.215227, 0.19656, 0.144487, 0.144487, 0.144487]"
CCC(C)Oc1cc(C(=O)N(C)c2c(C)noc2C)ccn1,"[-0.320318, -0.142466, 0.252648, -0.40192, -0.31559, 0.450978, -0.280097, 0.038327, 0.505802, -0.637806, -0.090958, -0.22664, -0.079851, 0.235459, -0.387521, -0.374119, -0.079562, 0.256679, -0.404367, -0.214917, 0.131591, -0.470873, 0.102728, 0.102728, 0.102728, 0.081332, 0.081332, 0.037879, 0.121833, 0.121833, 0.121833, 0.164438, 0.125203, 0.125203, 0.125203, 0.148535, 0.148535, 0.148535, 0.152574, 0.152574, 0.152574, 0.140631, 0.097288]"
O=C(NC1C(=O)CC(c2ccccc2)[NH+](C)C1c1ccccc1)C,"[-0.718466, 0.669057, -0.433179, -0.000668, 0.507034, -0.504258, -0.33253, 0.080897, 0.032276, -0.140395, -0.086066, -0.094783, -0.083973, -0.149683, -0.023685, -0.244591, 0.012812, 0.028955, -0.133561, -0.086608, -0.092254, -0.078257, -0.1497, -0.491311, 0.355821, 0.133271, 0.150423, 0.175604, 0.137941, 0.12585, 0.108867, 0.108717, 0.11224, 0.134052, 0.290698, 0.173176, 0.140221, 0.13723, 0.148713, 0.130399, 0.11211, 0.109166, 0.110599, 0.136551, 0.148271, 0.157206, 0.17581]"
Cc1c(NCc2nc(-c3cccs3)no2)cccc1-n1cnnn1,"[-0.365113, 0.002393, 0.190019, -0.389248, -0.086456, 0.426182, -0.517106, 0.337193, -0.078229, -0.112737, -0.115407, -0.165111, 0.099091, -0.319631, -0.078218, -0.210361, -0.062745, -0.20691, 0.078075, 0.122545, 0.109168, -0.335371, -0.124759, -0.161178, 0.131694, 0.131694, 0.131694, 0.278024, 0.127302, 0.127302, 0.141667, 0.140743, 0.174372, 0.132298, 0.120168, 0.129696, 0.197261]"
COc1ccc(N2CC(C)(C)[NH2+]C(C)(C)C2)cc1OC,"[-0.13036, -0.246744, 0.101115, -0.178523, -0.219648, 0.187736, -0.171327, -0.127345, 0.339994, -0.421404, -0.424834, -0.333298, 0.340187, -0.425146, -0.427071, -0.123539, -0.329996, 0.177028, -0.230478, -0.120051, 0.094413, 0.108747, 0.09649, 0.131068, 0.127868, 0.117572, 0.081779, 0.128991, 0.141338, 0.13943, 0.138891, 0.13553, 0.138868, 0.364452, 0.364533, 0.14322, 0.130743, 0.141228, 0.137262, 0.140183, 0.141845, 0.08528, 0.105865, 0.13607, 0.09655, 0.096791, 0.098694]"
COC1CCC(c2ccccc2O)n2nc(N)nc21,"[-0.1227, -0.308787, 0.123886, -0.188599, -0.173802, 0.085273, -0.089138, -0.124647, -0.141283, -0.075486, -0.248521, 0.291501, -0.543079, 0.088706, -0.537794, 0.544935, -0.732489, -0.613493, 0.238666, 0.073254, 0.092132, 0.107891, 0.077213, 0.104334, 0.099796, 0.09635, 0.110779, 0.076188, 0.111718, 0.105932, 0.109032, 0.140726, 0.4619, 0.379833, 0.379774]"
NS(=O)(=O)NC1c2ccccc2Oc2ccccc21,"[-0.82206, 1.39545, -0.680439, -0.687574, -0.589482, 0.15124, -0.078547, -0.105279, -0.127264, -0.077248, -0.208402, 0.225105, -0.233644, 0.21924, -0.21128, -0.076404, -0.124328, -0.11209, -0.069619, 0.415018, 0.414432, 0.361659, 0.086327, 0.110056, 0.110261, 0.112546, 0.136231, 0.13796, 0.107764, 0.10943, 0.110942]"
COc1cc(OC)c(C2([NH3+])CCCCC2)c(OC)c1,"[-0.125118, -0.233132, 0.325546, -0.416652, 0.276726, -0.17817, -0.13347, -0.273234, 0.310941, -0.502106, -0.220688, -0.110884, -0.133618, -0.110884, -0.220688, 0.276726, -0.17817, -0.13347, -0.416652, 0.108683, 0.108683, 0.108683, 0.14375, 0.10947, 0.10947, 0.10947, 0.383765, 0.383765, 0.383765, 0.089547, 0.089547, 0.070586, 0.070586, 0.0674, 0.0674, 0.070586, 0.070586, 0.089547, 0.089547, 0.10947, 0.10947, 0.10947, 0.14375]"
O=C1Nc2ccccc2CCC1S(=O)(=O)c1ccccc1,"[-0.665352, 0.606873, -0.412512, 0.174254, -0.195934, -0.092163, -0.115336, -0.140343, 0.014373, -0.149373, -0.126235, -0.275133, 1.115797, -0.654906, -0.654906, -0.121153, -0.077032, -0.085908, -0.048911, -0.085908, -0.077032, 0.379757, 0.133875, 0.111509, 0.110309, 0.111638, 0.100338, 0.100338, 0.098361, 0.098361, 0.184917, 0.132733, 0.126834, 0.118306, 0.126834, 0.132733]"
CCOC(=O)C1=C(C)N(C)C(=O)C12c1ccccc1-c1oc(N)nc12,"[-0.365099, 0.123908, -0.28674, 0.615446, -0.630213, -0.29203, 0.291833, -0.409643, -0.112866, -0.206158, 0.513469, -0.581181, -0.026853, 0.014454, -0.132516, -0.115411, -0.095111, -0.144006, 0.00236, 0.072626, -0.226482, 0.620709, -0.70272, -0.622206, 0.094151, 0.118092, 0.118092, 0.118092, 0.066972, 0.066972, 0.150519, 0.150519, 0.150519, 0.127325, 0.127325, 0.127325, 0.125114, 0.108765, 0.111282, 0.120906, 0.40623, 0.40623]"
CC(C)N1C(=O)c2ccccc2N(C)S1(=O)=O,"[-0.391439, 0.255709, -0.391439, -0.364516, 0.543069, -0.564256, -0.175856, -0.063079, -0.123843, -0.043721, -0.190968, 0.198394, -0.256778, -0.201997, 1.218126, -0.564043, -0.564043, 0.12175, 0.12175, 0.12175, 0.067957, 0.12175, 0.12175, 0.12175, 0.114805, 0.11943, 0.121779, 0.135945, 0.130086, 0.130086, 0.130086]"
Cc1ccsc1-c1nc2c3c(ncn2n1)CCC3,"[-0.360144, 0.165951, -0.187945, -0.157159, 0.065365, -0.148588, 0.352023, -0.495104, 0.260411, -0.069342, 0.241172, -0.464267, 0.176194, 0.13085, -0.448023, -0.197189, -0.110942, -0.137664, 0.120842, 0.120842, 0.120842, 0.142423, 0.169543, 0.153854, 0.104042, 0.104042, 0.080159, 0.080159, 0.093825, 0.093825]"
COC(=O)c1nnn2c1C(=O)NC(C(=O)OC)C2,"[-0.128855, -0.248674, 0.602246, -0.575224, -0.013975, -0.264856, -0.126942, 0.178642, -0.021429, 0.562972, -0.635258, -0.413025, 0.008592, 0.591884, -0.552557, -0.23115, -0.132882, -0.116396, 0.118713, 0.118713, 0.118713, 0.371985, 0.138166, 0.118121, 0.118121, 0.118121, 0.148117, 0.148117]"
CC(O)c1ncc(-c2cccc(C(F)(F)F)c2)o1,"[-0.402258, 0.220479, -0.643998, 0.349958, -0.470217, -0.07943, 0.15162, 0.037813, -0.109182, -0.078671, -0.096195, -0.126758, 0.762955, -0.256351, -0.256351, -0.256351, -0.120647, -0.203241, 0.127334, 0.127334, 0.127334, 0.064034, 0.448633, 0.164488, 0.125933, 0.125097, 0.129746, 0.136892]"
CN(C)C(=O)N1CC2C(=O)N(C)C3(CC[NH2+]CC3)C2C1,"[-0.218089, -0.167073, -0.218089, 0.592497, -0.686938, -0.234476, -0.026092, -0.153273, 0.526403, -0.670224, -0.15814, -0.219766, 0.199632, -0.24137, 0.0044, -0.188391, 0.0044, -0.24137, -0.092112, -0.033819, 0.109362, 0.109362, 0.109362, 0.109362, 0.109362, 0.109362, 0.085332, 0.085332, 0.122928, 0.119325, 0.119325, 0.119325, 0.120387, 0.120387, 0.106107, 0.106107, 0.371553, 0.371553, 0.106107, 0.106107, 0.120387, 0.120387, 0.090831, 0.087119, 0.087119]"
O=c1[nH]c2ccccc2c(-c2ccccc2)c1SCCO,"[-0.723437, 0.555716, -0.35703, 0.223697, -0.205254, -0.058421, -0.119963, -0.105577, -0.051797, 0.069203, 0.058069, -0.133393, -0.083324, -0.098478, -0.083324, -0.133393, -0.148212, -0.098722, -0.192709, 0.126629, -0.616826, 0.37525, 0.14417, 0.113285, 0.115616, 0.107536, 0.118807, 0.111671, 0.110922, 0.111671, 0.118807, 0.117696, 0.117696, 0.051225, 0.051225, 0.41097]"
s1c2[nH]c(O)c(N(C)C)c(=O)c2c(-c2ccccc2)c1,"[0.053094, 0.15741, -0.347547, 0.426786, -0.540934, -0.170643, -0.139599, -0.225033, -0.225033, 0.374925, -0.598795, -0.195273, 0.058533, 0.076701, -0.138102, -0.106266, -0.111485, -0.106266, -0.138102, -0.249969, 0.387403, 0.483752, 0.093475, 0.093475, 0.093475, 0.093475, 0.093475, 0.093475, 0.110837, 0.107243, 0.10561, 0.107243, 0.110837, 0.171824]"
Cc1cc(N2CCc3ccccc32)n2ncnc2n1,"[-0.411509, 0.402566, -0.383249, 0.316291, -0.112731, -0.013891, -0.174226, 0.037985, -0.143254, -0.11409, -0.093967, -0.184889, 0.128067, 0.02868, -0.35101, 0.205267, -0.613425, 0.457779, -0.575285, 0.141632, 0.141632, 0.141632, 0.161966, 0.084794, 0.084794, 0.106859, 0.106859, 0.121846, 0.108864, 0.113396, 0.128204, 0.15241]"
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC,"[-0.327709, -0.048019, -0.057639, -0.293666, 0.126317, -0.4924, 0.765936, -0.708024, -0.351593, 0.459186, -0.43303, -0.43303, -0.43303, 0.579044, -0.584413, -0.272232, 0.12407, -0.375681, 0.136053, 0.136053, 0.098306, 0.112975, 0.133648, 0.133648, 0.350728, 0.127352, 0.127352, 0.127352, 0.127352, 0.127352, 0.127352, 0.127352, 0.127352, 0.127352, 0.075657, 0.075657, 0.119007, 0.119007, 0.119007]"
[NH3+]CC1(N2CCc3ccccc32)CCCc2ccccc21,"[-0.420936, -0.049516, 0.167024, -0.237392, -0.020601, -0.172148, 0.02509, -0.147622, -0.151181, -0.10188, -0.214843, 0.135949, -0.213472, -0.112177, -0.170374, 0.08457, -0.154402, -0.093249, -0.102057, -0.133203, -0.0462, 0.387083, 0.387083, 0.387083, 0.114353, 0.114353, 0.066612, 0.066612, 0.096016, 0.096016, 0.112627, 0.103121, 0.105004, 0.127366, 0.094196, 0.094196, 0.078727, 0.078727, 0.089307, 0.089307, 0.111776, 0.108722, 0.108513, 0.111822]"
CCC(C)C(=O)NCC(=O)OCc1cc(Cl)c2nccn2c1,"[-0.323998, -0.089451, -0.055756, -0.348374, 0.57258, -0.71189, -0.392117, -0.147579, 0.635177, -0.572008, -0.281142, 0.027685, 0.030278, -0.187653, 0.059136, -0.085823, 0.22965, -0.560896, 0.016248, -0.147278, 0.080358, -0.066171, 0.10177, 0.10177, 0.10177, 0.069793, 0.069793, 0.086327, 0.116765, 0.116765, 0.116765, 0.332771, 0.136325, 0.136325, 0.101135, 0.101135, 0.159737, 0.134473, 0.169281, 0.16632]"
CC(C)C(=O)C1CCC[NH+](Cc2ccccc2)CC1,"[-0.347658, -0.005884, -0.351707, 0.465695, -0.541262, -0.116662, -0.138843, -0.142937, -0.03791, -0.014315, -0.105137, 0.063847, -0.146369, -0.090381, -0.099028, -0.093182, -0.147803, -0.033375, -0.166797, 0.123099, 0.111205, 0.11607, 0.080992, 0.109624, 0.114579, 0.102127, 0.094733, 0.086524, 0.085713, 0.103571, 0.101287, 0.100998, 0.11336, 0.321944, 0.135945, 0.129082, 0.124966, 0.11032, 0.110488, 0.109996, 0.122398, 0.121776, 0.117586, 0.101369, 0.099958]"
Nc1nnc(-c2ccccc2I)o1,"[-0.682242, 0.619362, -0.521142, -0.371201, 0.332037, -0.038934, -0.028474, -0.105109, -0.058518, -0.105109, -0.028474, -0.078758, -0.264845, 0.411145, 0.411145, 0.137247, 0.125427, 0.121016, 0.125427]"
CNc1ncc(C(F)(F)F)cc1Br,"[-0.160949, -0.309454, 0.35193, -0.44068, 0.119094, -0.236849, 0.781085, -0.26224, -0.26224, -0.26224, -0.070806, -0.04125, -0.092771, 0.101509, 0.101509, 0.101509, 0.32442, 0.105787, 0.152638]"
Fc1c(NN=C2c3ncc(C([O-])=O)c(=O)n3[C@@H](C)CC2)cccc1,"[-0.149246, 0.197388, 0.080617, -0.188881, -0.212843, 0.098027, 0.328792, -0.495781, 0.147004, -0.267555, 0.734717, -0.810621, -0.812942, 0.52788, -0.649366, -0.173088, 0.177028, -0.386961, -0.176759, -0.187154, -0.1673, -0.104933, -0.095059, -0.224017, 0.312115, 0.12179, 0.075282, 0.119986, 0.131222, 0.126026, 0.109329, 0.093584, 0.10721, 0.125475, 0.114388, 0.114112, 0.11295, 0.147585]"
COc1cc(OC)c2c(c1)C(=O)NCC21CCCCC1,"[-0.126097, -0.241877, 0.288699, -0.364284, 0.246385, -0.172033, -0.133833, -0.099917, -0.056085, -0.271244, 0.563574, -0.731888, -0.383372, -0.026282, 0.112844, -0.186261, -0.117102, -0.123156, -0.117102, -0.186261, 0.107618, 0.107618, 0.107618, 0.144032, 0.107746, 0.107746, 0.107746, 0.125762, 0.35525, 0.080517, 0.080517, 0.075987, 0.075987, 0.065728, 0.065728, 0.063131, 0.063131, 0.065728, 0.065728, 0.075987, 0.075987]"
S(=O)(=O)(OC[C@@H]1C=C[C@H](n2nnc3c2ncnc3N)C1)N,"[1.413868, -0.658787, -0.658787, -0.395965, 0.058221, 0.019254, -0.118233, -0.18172, 0.125143, 0.042616, -0.141315, -0.267438, -0.072142, 0.264137, -0.538429, 0.309257, -0.567971, 0.474418, -0.620169, -0.207229, -0.816592, 0.079942, 0.079942, 0.081069, 0.124552, 0.134376, 0.088713, 0.094635, 0.398709, 0.398709, 0.103298, 0.103298, 0.42531, 0.42531]"
CCn1c2ccccc2c2nnc3nnc(SCC(N)=O)n3c12,"[-0.363419, 0.01549, -0.046458, 0.120434, -0.173931, -0.071619, -0.111858, -0.101014, -0.039163, 0.025054, -0.145096, -0.304113, 0.381459, -0.349879, -0.276049, 0.190912, -0.02066, -0.304101, 0.670557, -0.67744, -0.68737, -0.089744, 0.231785, 0.120515, 0.120515, 0.120515, 0.082702, 0.082702, 0.140692, 0.114307, 0.116774, 0.120746, 0.163141, 0.163141, 0.390237, 0.390237]"
N#Cc1cc2ccccc2nc1C(=O)Nc1ccccc1,"[-0.544665, 0.347287, -0.018613, -0.068055, 0.037804, -0.123003, -0.08163, -0.053813, -0.162294, 0.211275, -0.348967, 0.107408, 0.501168, -0.55919, -0.380972, 0.248899, -0.202668, -0.081615, -0.126139, -0.081615, -0.202668, 0.163661, 0.130705, 0.123523, 0.118876, 0.13181, 0.327152, 0.128656, 0.110308, 0.108412, 0.110308, 0.128656]"
CC(C)(C)CCSc1nnnn1-c1ccccc1,"[-0.387801, 0.270791, -0.389201, -0.387637, -0.178991, -0.127879, -0.023983, 0.20765, -0.355994, -0.110768, -0.164028, 0.066665, 0.133726, -0.158344, -0.072301, -0.085238, -0.071156, -0.16446, 0.111839, 0.110027, 0.108615, 0.109026, 0.108048, 0.107497, 0.111176, 0.10601, 0.109847, 0.084349, 0.089195, 0.111269, 0.108966, 0.138554, 0.116924, 0.11287, 0.119517, 0.135221]"
Cc1cc2oc(C3CC3)nc2c(C)c1N1CC[NH2+]CC1,"[-0.365547, 0.103788, -0.265991, 0.176423, -0.222543, 0.42412, -0.116443, -0.204799, -0.204799, -0.549632, 0.072471, 0.043822, -0.352132, 0.022873, -0.195192, -0.063972, -0.0254, -0.190253, -0.0254, -0.063972, 0.120415, 0.120415, 0.120415, 0.144017, 0.127458, 0.124203, 0.124203, 0.124203, 0.124203, 0.118457, 0.118457, 0.118457, 0.085747, 0.085747, 0.10783, 0.10783, 0.371681, 0.371681, 0.10783, 0.10783, 0.085747, 0.085747]"
COc1ccc2c3c1OC1C(O)C=CC4C(C2O)[NH+](C)CCC314,"[-0.128329, -0.222829, 0.173812, -0.223926, -0.118984, -0.025721, -0.106564, 0.101692, -0.317671, 0.101501, 0.226527, -0.633144, -0.188739, -0.114725, -0.083198, 0.027087, 0.197444, -0.594964, 0.04452, -0.259613, -0.052597, -0.192961, 0.042674, 0.108681, 0.108681, 0.108681, 0.126947, 0.121546, 0.050471, 0.064368, 0.448621, 0.131452, 0.126021, 0.109679, 0.096726, 0.087756, 0.4047, 0.343758, 0.145602, 0.145602, 0.145602, 0.12605, 0.12605, 0.110858, 0.110858]"
C[NH+](C)C1CCC(NC(=O)CC(C)(C)c2ccccc2)C1,"[-0.259931, 0.08888, -0.259931, 0.112957, -0.186856, -0.188368, 0.194436, -0.445314, 0.613725, -0.688551, -0.335031, 0.215433, -0.388493, -0.388493, 0.049821, -0.150983, -0.099738, -0.113619, -0.099738, -0.150983, -0.258466, 0.145464, 0.145464, 0.145464, 0.329521, 0.145464, 0.145464, 0.145464, 0.085337, 0.102914, 0.102914, 0.09239, 0.09239, 0.057767, 0.324173, 0.121287, 0.121287, 0.112568, 0.112568, 0.112568, 0.112568, 0.112568, 0.112568, 0.108484, 0.104473, 0.10465, 0.104473, 0.108484, 0.115252, 0.115252]"
COC(=O)C(C)NC(=O)Cc1csc(C([NH3+])C(C)C)n1,"[-0.126543, -0.252331, 0.584781, -0.593772, 0.079174, -0.370367, -0.434635, 0.612485, -0.6787, -0.329628, 0.254081, -0.271391, 0.100254, 0.130821, 0.103192, -0.46582, 0.072253, -0.369981, -0.369981, -0.448711, 0.114545, 0.114545, 0.114545, 0.095522, 0.131509, 0.131509, 0.131509, 0.363592, 0.151087, 0.151087, 0.200318, 0.122616, 0.398894, 0.398894, 0.398894, 0.075146, 0.113434, 0.113434, 0.113434, 0.113434, 0.113434, 0.113434]"
COCCN1C(=O)C2CC(C[NH+]2C2COC2)Oc2ccccc21,"[-0.129837, -0.29805, 0.037214, -0.059633, -0.215843, 0.53263, -0.574628, -0.031271, -0.29615, 0.210127, -0.106703, -0.005152, 0.035594, 0.012635, -0.363652, 0.012635, -0.300042, 0.176964, -0.185256, -0.070731, -0.101094, -0.146256, 0.059095, 0.094839, 0.094839, 0.094839, 0.065566, 0.065566, 0.094454, 0.094454, 0.139586, 0.142847, 0.142847, 0.07004, 0.160334, 0.160334, 0.34554, 0.131768, 0.098104, 0.098104, 0.098104, 0.098104, 0.139654, 0.118508, 0.11676, 0.142209]"
Nc1cnn(-c2ccc(C(=O)[O-])c(-c3nnn[n-]3)c2)c1,"[-0.721906, 0.208081, -0.114791, -0.387296, 0.166207, 0.148689, -0.171108, -0.09615, -0.088732, 0.712899, -0.825354, -0.826801, 0.021068, 0.28815, -0.384164, -0.252576, -0.252576, -0.384164, -0.192838, -0.239005, 0.354121, 0.354121, 0.147111, 0.139546, 0.12355, 0.09959, 0.174326]"
CC(C)N(C(=O)NCc1cnn(C)c1)c1ccc(F)cc1Cl,"[-0.390344, 0.232254, -0.390344, -0.300166, 0.647385, -0.733175, -0.452409, 0.031919, -0.033941, -0.048318, -0.451205, 0.241661, -0.265042, -0.13599, 0.114863, -0.117098, -0.229821, 0.317479, -0.162103, -0.293371, 0.10688, -0.100516, 0.117561, 0.117561, 0.117561, 0.062964, 0.117561, 0.117561, 0.117561, 0.316054, 0.077167, 0.077167, 0.140037, 0.132031, 0.132031, 0.132031, 0.161453, 0.141153, 0.155336, 0.178606]"
CC([NH3+])C(Sc1cc(F)ccc1F)c1ccccc1,"[-0.406588, 0.235879, -0.480208, -0.086586, -0.143325, -0.026682, -0.242094, 0.286704, -0.1658, -0.192865, -0.186136, 0.247443, -0.161582, 0.065788, -0.14311, -0.092486, -0.100978, -0.092486, -0.14311, 0.134353, 0.134353, 0.134353, 0.09303, 0.398603, 0.398603, 0.398603, 0.120334, 0.164151, 0.156485, 0.156686, 0.109813, 0.107048, 0.104944, 0.107048, 0.109813]"
C=CCn1nc(Br)nc1Br,"[-0.314398, -0.063968, -0.057481, 0.141373, -0.392435, 0.330178, -0.031024, -0.524498, 0.263875, 0.002205, 0.143185, 0.143185, 0.112546, 0.123627, 0.123627]"
S1C[C@@](O)(c2[nH]c3c(cc([N+](=O)[O-])c(C(F)(F)F)c3)c2)CC1,"[-0.192003, -0.223337, 0.324862, -0.611046, 0.149486, -0.290165, 0.188183, 0.039004, -0.134311, 0.030365, 0.589982, -0.453036, -0.417176, -0.175802, 0.768496, -0.254217, -0.254217, -0.254217, -0.162505, -0.304572, -0.220396, -0.117756, 0.118596, 0.118596, 0.436228, 0.376526, 0.155941, 0.169045, 0.161674, 0.11116, 0.11116, 0.107726, 0.107726]"
O=C(c1ccccc1)c1n[nH]c(-c2ccccc2)cc1=O,"[-0.509966, 0.42792, -0.05881, -0.08184, -0.096931, -0.051662, -0.096931, -0.08184, -0.029679, -0.180497, -0.110989, 0.223726, 0.012089, -0.124642, -0.091315, -0.089558, -0.091315, -0.124642, -0.311273, 0.421398, -0.659143, 0.115477, 0.120014, 0.114202, 0.120014, 0.115477, 0.363262, 0.121802, 0.115357, 0.114202, 0.115357, 0.121802, 0.168933]"
Clc1ncc(C#Cc2ccccc2)c2ncncc12,"[-0.09496, 0.294388, -0.399098, 0.099296, 0.029241, -0.138742, -0.101525, 0.11949, -0.123403, -0.092512, -0.086144, -0.092512, -0.123403, 0.243057, -0.404262, 0.288296, -0.406932, 0.173374, -0.117447, 0.1303, 0.11778, 0.112367, 0.110551, 0.112367, 0.11778, 0.111983, 0.120671]"
Cc1c(C(=O)Oc2cccnc2)oc2c1C(O)CC(C)(C)C2,"[-0.357177, 0.126747, -0.060145, 0.570235, -0.583029, -0.288324, 0.224719, -0.143998, -0.119327, 0.084897, -0.397201, 0.001112, -0.18231, 0.2576, -0.176909, 0.268428, -0.635391, -0.270488, 0.250281, -0.393137, -0.393137, -0.268225, 0.130727, 0.130727, 0.130727, 0.15917, 0.132672, 0.094632, 0.120678, 0.038203, 0.434751, 0.097176, 0.097176, 0.112229, 0.112229, 0.112229, 0.112229, 0.112229, 0.112229, 0.122381, 0.122381]"
CCn1cncc1-c1c(-c2ccccc2)ncn1Cc1ccoc1,"[-0.351678, 0.01847, 0.001667, 0.104525, -0.536002, -0.058858, 0.033654, -0.015878, 0.102211, 0.051021, -0.135138, -0.091387, -0.103063, -0.095306, -0.130946, -0.545185, 0.109291, 0.005412, -0.050409, -0.007882, -0.257754, 0.026071, -0.146878, -0.04329, 0.100811, 0.112284, 0.120415, 0.088582, 0.092881, 0.142442, 0.139864, 0.102563, 0.108747, 0.106005, 0.109631, 0.106769, 0.139024, 0.114286, 0.105478, 0.151577, 0.130404, 0.145569]"
CC(C)C(C(=O)[O-])S(=O)c1ccc(S(C)(=O)=O)cc1,"[-0.366138, 0.125989, -0.366138, -0.267158, 0.713253, -0.808762, -0.799307, 0.567269, -0.71527, -0.015215, -0.091505, -0.064365, -0.108575, 1.21079, -0.561355, -0.686315, -0.686315, -0.064365, -0.091505, 0.112909, 0.112909, 0.112909, 0.055735, 0.112909, 0.112909, 0.112909, 0.122302, 0.146555, 0.141466, 0.214484, 0.214484, 0.214484, 0.141466, 0.146555]"
COc1cc(Br)c2c(c1OC)C(=O)OC2,"[-0.132033, -0.198928, 0.177492, -0.2311, 0.080325, -0.092784, 0.005866, -0.194158, 0.170134, -0.262472, -0.129129, 0.627361, -0.603767, -0.298764, 0.023319, 0.113489, 0.113489, 0.113489, 0.160916, 0.107435, 0.107435, 0.107435, 0.117475, 0.117475]"
COCc1ncc(C(=O)NC2CCCCC2C)c(Cl)n1,"[-0.127077, -0.291899, -0.032862, 0.42133, -0.441637, 0.173867, -0.174597, 0.572136, -0.654978, -0.431657, 0.148638, -0.182716, -0.111465, -0.128056, -0.151484, 0.030704, -0.36331, 0.329099, -0.066411, -0.458627, 0.098028, 0.098028, 0.098028, 0.090475, 0.090475, 0.1366, 0.323458, 0.053468, 0.076366, 0.076366, 0.067721, 0.067721, 0.069061, 0.069061, 0.071085, 0.071085, 0.054882, 0.109698, 0.109698, 0.109698]"
Cn1cc(-n2cc(C(=O)NCCOCC(F)(F)F)ccc2=O)cn1,"[-0.260927, 0.253037, -0.140627, 0.052929, -0.034485, 0.04931, -0.147919, 0.547142, -0.688027, -0.399594, 0.010218, 0.034031, -0.276636, -0.167765, 0.761243, -0.261121, -0.261121, -0.261121, -0.019654, -0.271659, 0.51188, -0.666683, -0.077448, -0.414793, 0.134315, 0.134315, 0.134315, 0.172815, 0.138828, 0.358413, 0.083923, 0.083923, 0.070478, 0.070478, 0.142208, 0.142208, 0.147472, 0.15607, 0.16003]"
N#CCn1c2ccccc2n2nc(-c3cccc(N)c3)nc12,"[-0.49505, 0.343946, -0.083951, -0.114412, 0.078592, -0.171422, -0.094931, -0.099279, -0.153739, 0.078243, 0.071891, -0.408405, 0.312464, 0.029231, -0.175554, -0.072363, -0.225739, 0.301356, -0.723974, -0.245923, -0.559791, 0.348699, 0.185447, 0.18539, 0.150841, 0.117439, 0.118972, 0.141348, 0.099997, 0.10763, 0.125961, 0.354996, 0.352704, 0.119385]"
[O-][N+](=O)c1nnn(CC(=NNC(=O)c2c(O)cccc2)C)n1,"[-0.358641, 0.56935, -0.362898, 0.241462, -0.255459, -0.082886, 0.302362, -0.175569, 0.306741, -0.298218, -0.258237, 0.506624, -0.556909, -0.210072, 0.345849, -0.548086, -0.235695, -0.043263, -0.140224, -0.08775, -0.416092, -0.278948, 0.150933, 0.180153, 0.360463, 0.405911, 0.135914, 0.115586, 0.111128, 0.134799, 0.139701, 0.1581, 0.14387]"
Cc1cc(OC2C3CCC(C3)C2[NH+](C)C)ccc1N,"[-0.356387, 0.069223, -0.278923, 0.237533, -0.292258, 0.110736, -0.039684, -0.159916, -0.170408, -0.024217, -0.193964, 0.017748, 0.059885, -0.241791, -0.246975, -0.239979, -0.204465, 0.195126, -0.74109, 0.11827, 0.11827, 0.11827, 0.128586, 0.079289, 0.077673, 0.081655, 0.081655, 0.08367, 0.08367, 0.074813, 0.097909, 0.097909, 0.101842, 0.343892, 0.145633, 0.145633, 0.145633, 0.145633, 0.145633, 0.145633, 0.129005, 0.12546, 0.342084, 0.342084]"
COC(=O)C1(OC)CS(=O)(=O)c2ccccc21,"[-0.129746, -0.232582, 0.547272, -0.542996, 0.155389, -0.284809, -0.133769, -0.401968, 1.176871, -0.658263, -0.658263, -0.139788, -0.067759, -0.078989, -0.054741, -0.115078, 0.0024, 0.119095, 0.119095, 0.119095, 0.102191, 0.102191, 0.102191, 0.204698, 0.204698, 0.143772, 0.130659, 0.127252, 0.141883]"
O=C(c1c(Br)sc2c1CCCC2)N1CCOCC1,"[-0.661871, 0.514316, -0.15857, -0.032481, -0.033448, 0.041246, 0.00292, 0.022516, -0.149602, -0.121048, -0.11666, -0.150715, -0.146307, -0.069275, 0.042937, -0.344718, 0.042937, -0.069275, 0.089209, 0.089209, 0.076522, 0.076522, 0.077762, 0.077762, 0.094432, 0.094432, 0.10161, 0.10161, 0.076202, 0.076202, 0.076202, 0.076202, 0.10161, 0.10161]"
OCCNc1nc2ccccc2n1C[NH+]1CC=C(c2ccccc2)CC1,"[-0.638633, 0.105091, -0.010798, -0.401137, 0.466752, -0.643284, 0.168755, -0.178041, -0.114964, -0.115819, -0.187591, 0.080794, -0.166216, 0.029531, -0.033521, -0.030228, -0.195943, 0.054309, 0.058608, -0.14797, -0.096464, -0.106799, -0.096464, -0.14797, -0.184697, -0.039044, 0.439757, 0.066275, 0.066275, 0.074686, 0.074686, 0.339301, 0.124474, 0.104666, 0.108499, 0.13678, 0.159152, 0.159152, 0.309119, 0.135537, 0.135537, 0.129181, 0.109788, 0.1084, 0.106411, 0.1084, 0.109788, 0.115277, 0.115277, 0.117664, 0.117664]"
O1c2c(cccc2)OCC1(C1=NCCN1)C1=CCCCC1,"[-0.293827, 0.14346, 0.141926, -0.194935, -0.114452, -0.113592, -0.194596, -0.243739, -0.02599, 0.149933, 0.341756, -0.562971, 0.012262, 0.014687, -0.438236, -0.011015, -0.129241, -0.115657, -0.1234, -0.114101, -0.151884, 0.135194, 0.110258, 0.109495, 0.139705, 0.099557, 0.096165, 0.076857, 0.077488, 0.066996, 0.075513, 0.322324, 0.106924, 0.081035, 0.079758, 0.068073, 0.071865, 0.073553, 0.071563, 0.077201, 0.084091]"
O=C(OC(C)(C)C)N[C@H](C=NNC(=O)NC(=O)OC)CCCC,"[-0.652609, 0.75377, -0.394777, 0.455018, -0.422597, -0.437232, -0.43702, -0.508255, 0.152556, 0.037769, -0.228585, -0.304881, 0.71811, -0.690916, -0.547693, 0.782096, -0.65507, -0.284672, -0.12345, -0.194805, -0.116147, -0.072584, -0.329705, 0.125204, 0.121686, 0.121749, 0.120308, 0.125506, 0.130425, 0.129903, 0.125888, 0.120415, 0.362212, 0.078487, 0.115411, 0.366978, 0.398541, 0.109254, 0.121952, 0.10881, 0.081847, 0.085359, 0.070062, 0.065386, 0.063615, 0.058872, 0.097797, 0.097896, 0.098114]"
CC(=O)NCC1=CCC[NH+](CCC(F)(F)C(F)(F)F)C1,"[-0.488937, 0.655712, -0.754163, -0.425778, -0.006677, 0.032105, -0.163265, -0.135487, -0.041372, 0.000571, -0.019649, -0.328302, 0.389999, -0.194737, -0.194737, 0.628378, -0.218804, -0.218804, -0.218804, -0.084654, 0.159638, 0.159638, 0.159638, 0.361944, 0.0953, 0.0953, 0.112982, 0.104847, 0.104847, 0.122406, 0.122406, 0.333145, 0.124971, 0.124971, 0.165442, 0.165442, 0.137243, 0.137243]"
Cc1[nH+]cc2c(c1CNC(=O)c1ncc(F)cc1F)CCNC2,"[-0.430704, 0.294447, -0.195445, 0.047186, -0.00058, 0.11329, -0.073055, 0.002706, -0.38325, 0.539281, -0.648981, -0.025462, -0.29352, -0.056321, 0.300816, -0.141397, -0.297194, 0.285426, -0.133067, -0.213133, 0.023475, -0.488948, -0.008989, 0.155859, 0.155859, 0.155859, 0.400183, 0.175641, 0.105291, 0.105291, 0.332972, 0.143109, 0.21453, 0.122865, 0.122865, 0.067383, 0.067383, 0.29821, 0.080059, 0.080059]"
Cn1ncc(Cl)c1-c1nc(C2CCOC2)no1,"[-0.264253, 0.235506, -0.333276, -0.072679, 0.042381, -0.057357, -0.058569, 0.378949, -0.50594, 0.349938, -0.06626, -0.188675, 0.071959, -0.366726, 0.045909, -0.322075, -0.077758, 0.140031, 0.140031, 0.140031, 0.170462, 0.110463, 0.106536, 0.106536, 0.065811, 0.065811, 0.071606, 0.071606]"
CC(O)CCn1cnc(-c2ccccc2)c1-c1cnc(N(C)C)s1,"[-0.415795, 0.318549, -0.671402, -0.243916, -0.02815, 0.004768, 0.098545, -0.554488, 0.091796, 0.050127, -0.135607, -0.097743, -0.107908, -0.095885, -0.135526, 0.025837, -0.089771, 0.027424, -0.533002, 0.277235, -0.02709, -0.211649, -0.228827, -0.024044, 0.120921, 0.116115, 0.122536, 0.041658, 0.435405, 0.087587, 0.102189, 0.088532, 0.099372, 0.145141, 0.10435, 0.109133, 0.104817, 0.107058, 0.10109, 0.125129, 0.109537, 0.119478, 0.109021, 0.135745, 0.1066, 0.115105]"
CCC(C(=O)N1CC23C[NH+](C)CC2(C1)C[NH+](C)C3)n1cccn1,"[-0.317581, -0.105093, -0.043952, 0.477706, -0.646715, -0.158818, -0.104752, 0.079563, -0.101709, 0.05667, -0.241671, -0.101709, 0.079563, -0.104752, -0.101709, 0.05667, -0.241671, -0.101709, 0.167613, -0.081463, -0.237396, -0.00318, -0.406021, 0.107721, 0.107721, 0.107721, 0.086521, 0.086521, 0.120485, 0.108761, 0.108761, 0.142861, 0.142861, 0.349298, 0.142099, 0.142099, 0.142099, 0.142861, 0.142861, 0.108761, 0.108761, 0.142861, 0.142861, 0.349298, 0.142099, 0.142099, 0.142099, 0.142861, 0.142861, 0.159763, 0.148452, 0.128092]"
CCN(CC)S(=O)(=O)c1cc(C)ccc1SC,"[-0.36425, 0.047755, -0.330234, 0.047755, -0.36425, 1.147512, -0.640749, -0.640749, -0.161413, -0.135431, 0.16346, -0.378392, -0.117105, -0.126331, 0.059487, -0.055323, -0.355496, 0.113832, 0.113832, 0.113832, 0.077155, 0.077155, 0.077155, 0.077155, 0.113832, 0.113832, 0.113832, 0.134552, 0.124344, 0.124344, 0.124344, 0.1279, 0.128655, 0.149334, 0.149334, 0.149334]"
COc1cc2c(c(OC)c1OC)C([NH3+])CC2CC(=O)[O-],"[-0.129756, -0.202841, 0.184656, -0.316653, 0.075253, -0.174341, 0.141651, -0.187719, -0.124142, 0.006256, -0.242543, -0.13332, 0.206083, -0.487295, -0.218543, 0.037408, -0.311422, 0.749871, -0.858981, -0.833848, 0.114349, 0.107494, 0.106211, 0.138424, 0.102853, 0.103526, 0.100481, 0.109097, 0.094469, 0.091825, 0.074733, 0.399208, 0.410701, 0.37353, 0.109483, 0.096614, 0.064272, 0.118295, 0.10466]"
O=C(OC(C)C)c1c(C(OC(=O)C)OC(=O)C)nccc1,"[-0.583985, 0.60542, -0.307042, 0.30313, -0.406287, -0.406287, -0.137362, 0.161607, 0.307441, -0.349372, 0.735429, -0.593889, -0.518555, -0.349372, 0.735429, -0.593889, -0.518555, -0.386247, 0.117581, -0.127708, -0.034226, 0.047602, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.125936, 0.090088, 0.177219, 0.177219, 0.177219, 0.177219, 0.177219, 0.177219, 0.107306, 0.137847, 0.144972]"
Cc1nccnc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.410929, 0.292129, -0.366926, 0.077484, 0.049438, -0.259097, 0.013928, 0.54138, -0.684215, -0.075744, -0.173181, 0.000304, -0.229427, 0.692683, -0.681222, -0.350525, 0.451736, -0.430248, -0.430248, -0.430248, -0.02237, 0.140067, 0.140067, 0.140067, 0.119362, 0.119252, 0.120286, 0.094988, 0.094988, 0.078995, 0.078995, 0.125095, 0.125095, 0.125095, 0.125095, 0.125095, 0.125095, 0.125095, 0.125095, 0.125095, 0.086185, 0.086185]"
NS(=O)(=O)CC1CC(=O)N(c2ccc(Br)cc2)C1,"[-0.852293, 1.337415, -0.690917, -0.690917, -0.380389, 0.077335, -0.322116, 0.570201, -0.637704, -0.168437, 0.19463, -0.170928, -0.126791, 0.098179, -0.152749, -0.126791, -0.170928, -0.062067, 0.412218, 0.412218, 0.178895, 0.178895, 0.075333, 0.139557, 0.139557, 0.131698, 0.13409, 0.13409, 0.131698, 0.10351, 0.10351]"
CCOc1nc(N(CC)CC(F)(F)F)ccc1N,"[-0.367279, 0.128007, -0.269676, 0.311913, -0.488563, 0.317016, -0.170154, 0.025561, -0.352574, -0.255426, 0.766377, -0.26043, -0.26043, -0.26043, -0.288156, -0.139474, 0.10571, -0.723709, 0.115019, 0.115019, 0.115019, 0.063641, 0.063641, 0.069278, 0.069278, 0.110328, 0.110328, 0.110328, 0.150204, 0.150204, 0.129884, 0.12944, 0.340053, 0.340053]"
NS(=O)(=O)c1c(F)cccc1Br,"[-0.833473, 1.309793, -0.66411, -0.66411, -0.293321, 0.33469, -0.137246, -0.225414, -0.004367, -0.157501, 0.138754, -0.081425, 0.408815, 0.408815, 0.17133, 0.141132, 0.147638]"
[S@+](O)(CC([O-])=O)C[C@H](O)COP([O-])([O-])=O,"[0.735847, -0.555508, -0.426406, 0.712655, -0.69124, -0.685564, -0.330639, 0.233226, -0.585107, 0.023415, -0.518856, 1.537904, -1.044457, -1.044457, -1.049737, 0.409658, 0.182376, 0.182376, 0.167042, 0.167042, 0.048747, 0.389717, 0.070984, 0.070984]"
[NH3+]C(c1ccc(C(=O)[O-])c(Cl)c1)C(F)(F)F,"[-0.43903, -0.055818, 0.05751, -0.134845, -0.08963, -0.092648, 0.706909, -0.809218, -0.807407, 0.141072, -0.112999, -0.20575, 0.732069, -0.23949, -0.23949, -0.23949, 0.408089, 0.408089, 0.408089, 0.185857, 0.142509, 0.130082, 0.14554]"
NC1=Nc2nc3ccccc3n2C(c2ccccc2C(F)(F)F)N1,"[-0.668896, 0.651955, -0.742201, 0.499394, -0.682646, 0.171792, -0.176828, -0.121878, -0.113507, -0.183514, 0.105839, -0.201789, 0.236673, 0.01614, -0.112252, -0.063236, -0.082041, -0.089182, -0.170999, 0.760273, -0.249648, -0.249648, -0.249648, -0.471664, 0.398995, 0.398995, 0.124117, 0.106089, 0.107539, 0.117273, 0.079637, 0.119479, 0.118735, 0.122487, 0.129137, 0.365029]"
Cc1c(C[NH3+])cc(-c2ccc(Cl)s2)n1C1CC1,"[-0.391544, 0.149861, -0.107224, 0.037058, -0.443161, -0.301816, 0.07959, -0.013643, -0.14206, -0.184796, 0.047955, -0.079562, 0.032214, -0.075046, 0.08642, -0.244217, -0.244217, 0.13142, 0.13142, 0.13142, 0.103364, 0.103364, 0.392131, 0.392131, 0.392131, 0.147768, 0.136357, 0.150949, 0.079591, 0.125535, 0.125535, 0.125535, 0.125535]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)N1CC(O)C1,"[-0.410228, 0.276636, -0.19854, 0.415649, -0.427911, 0.690159, -0.66313, -0.295126, 0.177729, -0.173325, -0.079439, -0.093703, -0.080581, -0.167231, 0.546815, -0.573651, -0.291603, -0.180424, 0.544604, -0.666149, -0.157959, -0.103052, 0.250526, -0.651217, -0.110327, 0.14632, 0.147457, 0.157528, 0.421556, 0.141325, 0.115902, 0.114326, 0.116981, 0.136372, 0.104983, 0.096883, 0.054047, 0.461792, 0.101065, 0.104941]"
O=C([O-])c1cnc(C(F)(F)F)cc1Br,"[-0.793896, 0.706703, -0.799598, -0.111248, 0.114698, -0.359658, 0.056904, 0.741852, -0.248958, -0.248958, -0.248958, -0.172362, 0.143342, -0.071601, 0.116392, 0.175345]"
O=C([O-])c1cc(C(=O)c2ccccc2O)c(=O)[nH]c1C(F)(F)F,"[-0.788798, 0.69071, -0.808516, -0.138317, -0.01007, -0.191224, 0.460493, -0.501684, -0.200662, -0.066401, -0.142425, -0.027985, -0.235731, 0.34839, -0.527642, 0.55478, -0.663748, -0.304198, 0.066873, 0.739188, -0.233339, -0.233339, -0.233339, 0.152266, 0.113064, 0.117096, 0.114718, 0.143093, 0.415222, 0.391524]"
S(=O)(=O)(N)c1sc(=NC(=O)C(F)(F)F)n(C)n1,"[1.255922, -0.613629, -0.614002, -0.79652, -0.062173, 0.143103, 0.288096, -0.488307, 0.434405, -0.538899, 0.665029, -0.239981, -0.231109, -0.233081, 0.182788, -0.254341, -0.206319, 0.424167, 0.430716, 0.147555, 0.14655, 0.16003]"
CCOC(=O)c1c(-c2ccccc2)noc1C(C)O,"[-0.358344, 0.120514, -0.259999, 0.636716, -0.616798, -0.279536, 0.199529, 0.033131, -0.118641, -0.093573, -0.089206, -0.093573, -0.118641, -0.31667, -0.045283, 0.216472, 0.242703, -0.412281, -0.624404, 0.116505, 0.116505, 0.116505, 0.072373, 0.072373, 0.115845, 0.111186, 0.108535, 0.111186, 0.115845, 0.074459, 0.134507, 0.134507, 0.134507, 0.443043]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)c1ccccn1,"[-0.401128, 0.315808, -0.325495, -0.055209, 0.384917, -0.437922, -0.382521, 1.186707, -0.591148, -0.591148, -0.297876, -0.211716, 0.02413, 0.326764, -0.492215, 0.209595, -0.166237, -0.017934, -0.132905, 0.11409, -0.421776, 0.153413, 0.153413, 0.153413, 0.167371, 0.167371, 0.167371, 0.121817, 0.121817, 0.121817, 0.141936, 0.134263, 0.130504, 0.12999, 0.098722]"
Cn1nc(-c2ccccn2)c2c1NC(=O)CC2Cc1ccccc1,"[-0.247881, 0.171816, -0.494377, 0.080256, 0.220321, -0.166503, -0.024534, -0.143883, 0.11575, -0.451568, -0.179464, 0.210162, -0.407561, 0.644684, -0.678106, -0.310596, 0.066291, -0.210115, 0.110863, -0.160287, -0.092833, -0.121648, -0.092833, -0.160287, 0.134878, 0.134878, 0.134878, 0.136489, 0.125094, 0.129447, 0.094171, 0.37895, 0.134921, 0.134921, 0.066746, 0.090321, 0.090321, 0.110732, 0.104245, 0.106363, 0.104245, 0.110732]"
Cn1cc(C(CC#N)c2ccccc2)c2ccccc12,"[-0.226233, 0.03681, -0.12681, -0.079034, 0.001712, -0.22547, 0.40415, -0.57652, 0.064081, -0.157375, -0.089031, -0.119336, -0.090538, -0.156799, -0.039163, -0.136892, -0.142831, -0.11912, -0.191788, 0.094513, 0.111903, 0.132113, 0.110735, 0.145097, 0.082953, 0.158125, 0.156681, 0.115122, 0.10666, 0.10638, 0.103609, 0.110835, 0.107715, 0.103881, 0.105676, 0.118188]"
Clc1ccc(-c2noc(CSCC(=O)OC)n2)cc1,"[-0.135536, 0.167781, -0.156642, -0.077757, 0.002967, 0.320206, -0.313993, -0.086521, 0.455677, -0.275117, -0.090936, -0.327032, 0.676891, -0.602854, -0.258891, -0.127048, -0.512235, -0.077757, -0.156642, 0.143685, 0.120064, 0.175453, 0.175453, 0.177227, 0.177227, 0.114195, 0.114195, 0.114195, 0.120064, 0.143685]"
Cc1nn(-c2ccccc2)nc1CNC(=O)c1ccc(N(C)C)cc1,"[-0.378905, 0.195469, -0.383388, 0.267185, 0.127508, -0.164497, -0.077443, -0.105737, -0.077443, -0.164497, -0.372853, 0.088193, 0.003464, -0.398227, 0.549502, -0.692517, -0.102741, -0.090341, -0.207788, 0.188103, -0.095204, -0.227682, -0.227682, -0.207788, -0.090341, 0.135037, 0.135037, 0.135037, 0.115594, 0.118011, 0.108198, 0.118011, 0.115594, 0.100999, 0.100999, 0.359877, 0.11365, 0.119202, 0.106259, 0.106259, 0.106259, 0.106259, 0.106259, 0.106259, 0.119202, 0.11365]"
Oc1c(/C=N/[C@@H](C/N=C/c2c(O)cccc2)C)cccc1,"[-0.547272, 0.30882, -0.091535, 0.138965, -0.421147, 0.185842, -0.036856, -0.388351, 0.12595, -0.102191, 0.29404, -0.547272, -0.243583, -0.062169, -0.143384, -0.108087, -0.38687, -0.098877, -0.143384, -0.062169, -0.243583, 0.458813, 0.078243, 0.047553, 0.078169, 0.078169, 0.101507, 0.458813, 0.139351, 0.110716, 0.1101, 0.104674, 0.114054, 0.114054, 0.114054, 0.104674, 0.1101, 0.110716, 0.139351]"
CN1c2oc(Br)cc2C2CCCCC12,"[-0.210483, -0.25771, 0.24558, -0.20076, 0.161862, -0.093913, -0.260138, -0.103583, -0.005512, -0.158116, -0.124825, -0.116253, -0.181179, 0.099642, 0.104574, 0.104574, 0.104574, 0.175125, 0.061808, 0.077632, 0.077632, 0.068992, 0.068992, 0.072518, 0.072518, 0.08511, 0.08511, 0.046229]"
COc1c(F)c(F)cc2c(=O)c(C(=O)NCCO)cn(C3CC3)c12,"[-0.139513, -0.17144, 0.084805, 0.086082, -0.099688, 0.200039, -0.125963, -0.226346, -0.075508, 0.415659, -0.598643, -0.276099, 0.566458, -0.70263, -0.388108, -0.016589, 0.104515, -0.642391, 0.071328, 0.023529, 0.071941, -0.248941, -0.248941, 0.066353, 0.108719, 0.108719, 0.108719, 0.155054, 0.313856, 0.081581, 0.081581, 0.060041, 0.060041, 0.440983, 0.13542, 0.094818, 0.130139, 0.130139, 0.130139, 0.130139]"
OCC1([NH2+]Cc2cc(F)ccc2Br)CC1,"[-0.590826, 0.042649, 0.219881, -0.243858, -0.054997, 0.059611, -0.260705, 0.305056, -0.164137, -0.2046, -0.10364, 0.035325, -0.098523, -0.270186, -0.270186, 0.450578, 0.075847, 0.075847, 0.347747, 0.347747, 0.133653, 0.133653, 0.181912, 0.164756, 0.141251, 0.136537, 0.136537, 0.136537, 0.136537]"
COCC(C)S(=O)(=O)N1CCOC(c2cnn(C)c2)C1,"[-0.13341, -0.282437, 0.044046, -0.124224, -0.34661, 1.156907, -0.634503, -0.628539, -0.310268, -0.057875, 0.046725, -0.365447, 0.168682, -0.085049, -0.045945, -0.443496, 0.250985, -0.256241, -0.125055, -0.094193, 0.107063, 0.090147, 0.092205, 0.067897, 0.074809, 0.139122, 0.134961, 0.125292, 0.12433, 0.108335, 0.081889, 0.068013, 0.093604, 0.063295, 0.138494, 0.134434, 0.126316, 0.129144, 0.164899, 0.108451, 0.093247]"
COCc1nn2c(c1-c1ccccc1)NC(=O)C(CC(=O)OC)C2,"[-0.132397, -0.295299, 0.017283, 0.126269, -0.461562, 0.105852, 0.224966, -0.188579, 0.100191, -0.146531, -0.092124, -0.112011, -0.092124, -0.146531, -0.408875, 0.595421, -0.628924, -0.105751, -0.31029, 0.658891, -0.588422, -0.266922, -0.125406, -0.064561, 0.095644, 0.095644, 0.095644, 0.077933, 0.077933, 0.107792, 0.106566, 0.107759, 0.106566, 0.107792, 0.378263, 0.134549, 0.147404, 0.147404, 0.111971, 0.111971, 0.111971, 0.107315, 0.107315]"
Clc1c2c(c(OC)cc1)CCC(C[NH2+]CC=C)=C2,"[-0.142228, 0.07345, 0.022613, -0.030702, 0.197591, -0.224955, -0.130184, -0.217523, -0.148185, -0.140719, -0.157339, 0.097606, -0.064335, -0.177355, -0.00716, -0.06976, -0.307291, -0.235376, 0.102743, 0.102478, 0.112165, 0.130483, 0.131608, 0.088551, 0.088903, 0.098073, 0.092495, 0.124393, 0.131215, 0.351888, 0.354444, 0.116338, 0.112552, 0.114322, 0.145395, 0.142049, 0.121757]"
COc1ncc(I)n2c(C)ncc12,"[-0.132554, -0.201669, 0.390508, -0.459212, -0.002821, 0.040536, -0.025231, -0.031675, 0.367591, -0.429951, -0.514465, -0.022955, -0.027863, 0.112923, 0.112923, 0.112923, 0.132086, 0.145389, 0.145389, 0.145389, 0.14274]"
CSc1nnc(SC)n1CCNC(=O)c1cccc(Cl)c1,"[-0.356457, -0.034796, 0.209283, -0.372099, -0.373663, 0.210949, -0.011451, -0.358892, -0.043941, -0.069225, 0.006959, -0.389431, 0.551836, -0.639787, -0.027697, -0.128102, -0.062298, -0.158467, 0.163884, -0.142556, -0.18586, 0.170209, 0.147419, 0.150237, 0.129163, 0.161187, 0.171253, 0.110113, 0.116291, 0.075047, 0.098831, 0.351652, 0.128102, 0.12104, 0.137243, 0.144026]"
CCC1CCCN(C(=O)CC(CC)(CC)C(=O)[O-])C1,"[-0.32681, -0.101845, 0.005899, -0.160378, -0.153076, -0.030545, -0.159544, 0.537481, -0.673348, -0.306144, 0.031718, -0.116659, -0.326535, -0.116659, -0.326535, 0.68713, -0.829369, -0.820909, -0.058073, 0.099946, 0.099946, 0.099946, 0.066436, 0.066436, 0.051508, 0.075801, 0.075801, 0.082687, 0.082687, 0.081971, 0.081971, 0.115905, 0.115905, 0.071054, 0.071054, 0.100973, 0.100973, 0.100973, 0.071054, 0.071054, 0.100973, 0.100973, 0.100973, 0.078603, 0.078603]"
COCSc1nnc(Cc2cccc(OC)c2)o1,"[-0.133839, -0.227392, 0.048378, -0.079194, 0.322778, -0.369931, -0.372374, 0.426686, -0.274534, 0.141707, -0.201432, -0.055653, -0.251306, 0.275115, -0.249829, -0.13215, -0.284715, -0.216133, 0.102537, 0.102537, 0.102537, 0.107857, 0.107857, 0.148122, 0.148122, 0.114291, 0.112476, 0.130545, 0.106857, 0.106857, 0.106857, 0.136365]"
COC(=O)C(C)([NH2+]Cc1cccs1)c1ccccn1,"[-0.133879, -0.208695, 0.54459, -0.52918, 0.11188, -0.420545, -0.249367, -0.032352, -0.015758, -0.164535, -0.114664, -0.186184, 0.067764, 0.15749, -0.174653, -0.010596, -0.134168, 0.103048, -0.367465, 0.12191, 0.12191, 0.12191, 0.150139, 0.150139, 0.150139, 0.354274, 0.354274, 0.135167, 0.135167, 0.152582, 0.133072, 0.16591, 0.149578, 0.125261, 0.134536, 0.101301]"
COC(=O)C(CC(C)C)c1ccc2c(c1)OCCO2,"[-0.128908, -0.229763, 0.624273, -0.632529, -0.153023, -0.180464, 0.130482, -0.362992, -0.362992, 0.084018, -0.151722, -0.191866, 0.142081, 0.148886, -0.254552, -0.270768, 0.018799, 0.016726, -0.275067, 0.11319, 0.11319, 0.11319, 0.098984, 0.081919, 0.081919, 0.040487, 0.102892, 0.102892, 0.102892, 0.102892, 0.102892, 0.102892, 0.109511, 0.136359, 0.144447, 0.094708, 0.094708, 0.094708, 0.094708]"
CCC[NH2+]C(C)(COc1cc(F)ccc1F)C(=O)[O-],"[-0.320569, -0.10395, 0.003834, -0.242884, 0.130403, -0.401006, -0.017451, -0.242248, 0.158516, -0.323908, 0.301673, -0.164228, -0.222308, -0.182393, 0.167898, -0.136954, 0.653829, -0.772381, -0.762363, 0.104178, 0.104178, 0.104178, 0.085002, 0.085002, 0.09165, 0.09165, 0.352669, 0.352669, 0.138045, 0.138045, 0.138045, 0.100106, 0.100106, 0.175334, 0.155427, 0.16021]"
Cc1c(C(=O)[O-])sc(=O)n1C(C)C(=O)c1ccccc1,"[-0.391033, 0.206521, -0.247281, 0.738701, -0.80257, -0.816131, -0.02423, 0.448643, -0.583611, -0.154772, 0.062891, -0.371182, 0.428967, -0.517115, -0.046955, -0.099127, -0.092451, -0.069598, -0.092451, -0.099127, 0.145109, 0.145109, 0.145109, 0.106028, 0.132124, 0.132124, 0.132124, 0.116876, 0.116867, 0.116697, 0.116867, 0.116876]"
CCOC(=O)c1cc(C)n(NC(N)=O)c1-c1ccccc1,"[-0.361959, 0.123717, -0.284933, 0.613946, -0.647929, -0.21128, -0.290554, 0.160008, -0.390364, 0.093345, -0.416907, 0.745525, -0.741474, -0.711029, 0.089479, 0.036954, -0.133032, -0.096023, -0.100439, -0.096023, -0.133032, 0.116613, 0.116613, 0.116613, 0.064383, 0.064383, 0.149743, 0.135952, 0.135952, 0.135952, 0.364949, 0.395904, 0.395904, 0.113989, 0.110919, 0.109227, 0.110919, 0.113989]"
Cc1ccc(Nc2[nH]c(=O)[nH]c(=O)c2C(N)=O)c(S(=O)(=O)[O-])c1,"[-0.376843, 0.170887, -0.122047, -0.161559, 0.212714, -0.380654, 0.462446, -0.452806, 0.7463, -0.687683, -0.502224, 0.597671, -0.640598, -0.453811, 0.652095, -0.692327, -0.702256, -0.175425, 1.298866, -0.766183, -0.766183, -0.739243, -0.136861, 0.125003, 0.125003, 0.125003, 0.123124, 0.150097, 0.320439, 0.367761, 0.414004, 0.368123, 0.368123, 0.129041]"
Cc1cc(C(C(=O)[O-])[NH+](C)Cc2nncn2C(C)C)ccc1F,"[-0.358388, 0.050496, -0.180177, 0.032544, -0.089258, 0.683456, -0.764088, -0.783832, 0.040089, -0.246503, -0.130887, 0.246989, -0.363836, -0.359959, 0.107473, -0.059952, 0.212618, -0.392842, -0.392842, -0.10419, -0.220896, 0.238925, -0.154716, 0.123844, 0.123844, 0.123844, 0.138165, 0.15408, 0.317143, 0.144308, 0.144308, 0.144308, 0.151974, 0.151974, 0.168465, 0.083773, 0.125565, 0.125565, 0.125565, 0.125565, 0.125565, 0.125565, 0.118507, 0.147851]"
CCOc1c2ccc(=O)cc-2occ1-c1cc2ccccc2o1,"[-0.377375, 0.115325, -0.18249, 0.301442, -0.161454, -0.059, -0.230657, 0.465353, -0.751695, -0.404001, 0.278458, -0.111693, 0.152923, -0.182923, 0.200525, -0.26879, 0.012146, -0.12895, -0.123129, -0.087452, -0.202441, 0.201774, -0.226484, 0.122954, 0.122954, 0.122954, 0.077838, 0.077838, 0.124261, 0.131955, 0.165443, 0.160829, 0.178141, 0.122349, 0.10981, 0.109293, 0.143968]"
N=c1c(C(N)=O)cc(Br)cn1-c1ccccc1,"[-0.847287, 0.423313, -0.188704, 0.632491, -0.689665, -0.702881, -0.072422, 0.015097, -0.119457, 0.013466, -0.063466, 0.164222, -0.168793, -0.082026, -0.094225, -0.082026, -0.168793, 0.315322, 0.392564, 0.392564, 0.162707, 0.162978, 0.133464, 0.114514, 0.109065, 0.114514, 0.133464]"
Cc1c(Br)nc(Oc2ccccc2)n1C,"[-0.371427, 0.10255, 0.07541, -0.096024, -0.605929, 0.456389, -0.250283, 0.264364, -0.210449, -0.073814, -0.122273, -0.073814, -0.210449, -0.060479, -0.206811, 0.1319, 0.1319, 0.1319, 0.136167, 0.113911, 0.109103, 0.113911, 0.136167, 0.126026, 0.126026, 0.126026]"
O=C(NC1(c2ccc(F)cc2)CCCC1)c1cnsc1,"[-0.643579, 0.560768, -0.457298, 0.25817, 0.009702, -0.104621, -0.231655, 0.296325, -0.172899, -0.238818, -0.099048, -0.208407, -0.109508, -0.1147, -0.211018, -0.115037, 0.106196, -0.432647, 0.25155, -0.167749, 0.328728, 0.119009, 0.148843, 0.148843, 0.119009, 0.087226, 0.087226, 0.06691, 0.06691, 0.06691, 0.06691, 0.087226, 0.087226, 0.13491, 0.208386]"
Cc1cc2c(c(=O)o1)C1(C)CC(C)(O2)c2c(cc(C)oc2=O)O1,"[-0.443212, 0.4244, -0.393784, 0.362685, -0.326985, 0.590159, -0.661844, -0.271852, 0.365096, -0.430733, -0.337438, 0.365096, -0.430733, -0.279164, -0.326985, 0.362685, -0.393784, 0.4244, -0.443212, -0.271852, 0.590159, -0.661844, -0.279164, 0.156256, 0.156256, 0.156256, 0.196309, 0.138323, 0.138323, 0.138323, 0.153912, 0.153912, 0.138323, 0.138323, 0.138323, 0.196309, 0.156256, 0.156256, 0.156256]"
Cl/C(=C(\Cl)C(=O)Nc1c(CC)cccc1CC)C([O-])=O,"[-0.052252, -0.019032, -0.062443, -0.049767, 0.569861, -0.661672, -0.395168, 0.084388, 0.035505, -0.110906, -0.326584, -0.161891, -0.086803, -0.170336, 0.050664, -0.122733, -0.314732, 0.677885, -0.787785, -0.71566, 0.364958, 0.072312, 0.088795, 0.108234, 0.102284, 0.100352, 0.111977, 0.105637, 0.111135, 0.08148, 0.068017, 0.101859, 0.098814, 0.103608]"
CC(C)(C)OC(=O)Nc1csc(Br)n1,"[-0.436173, 0.459987, -0.436173, -0.436173, -0.347095, 0.771453, -0.683446, -0.474692, 0.393012, -0.350114, 0.131358, 0.163355, -0.035476, -0.451795, 0.129427, 0.129427, 0.129427, 0.129427, 0.129427, 0.129427, 0.129427, 0.129427, 0.129427, 0.388827, 0.178304]"
CCC(=O)c1cccc(S(=O)(=O)N(C)C(CC)c2ccncc2)c1,"[-0.307333, -0.216518, 0.507031, -0.563919, -0.031033, -0.071413, -0.072195, -0.058863, -0.111313, 1.140021, -0.62527, -0.62527, -0.292088, -0.21199, 0.07907, -0.1262, -0.319729, 0.097006, -0.181706, 0.114526, -0.440411, 0.114526, -0.181706, -0.082639, 0.109878, 0.109878, 0.109878, 0.117887, 0.117887, 0.137255, 0.134029, 0.137071, 0.11619, 0.11619, 0.11619, 0.079221, 0.085914, 0.085914, 0.105825, 0.105825, 0.105825, 0.129249, 0.092868, 0.092868, 0.129249, 0.132324]"
O=C1NC2C(CO)CC=CC2c2cc3c(cc21)OCO3,"[-0.723315, 0.569461, -0.446483, 0.117721, -0.050901, 0.087678, -0.634751, -0.144135, -0.101021, -0.165314, -0.046501, 0.077707, -0.255531, 0.186291, 0.151943, -0.19772, -0.123565, -0.270509, 0.222826, -0.25913, 0.348384, 0.054741, 0.075408, 0.056671, 0.062548, 0.447458, 0.086138, 0.086394, 0.101795, 0.106382, 0.089508, 0.159324, 0.147744, 0.094248, 0.088507]"
COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,"[-0.117035, -0.306958, 0.322778, 0.617828, -0.786384, -0.778475, -0.336601, 0.229624, -0.61048, 0.035394, -0.419034, 0.671474, -0.486305, -0.7459, 0.091803, 0.131841, -0.598159, 0.140721, -0.611326, 0.068122, -0.623056, -0.341143, 0.097438, 0.097438, 0.097438, 0.120641, 0.120641, 0.041438, 0.433463, 0.086239, 0.324087, 0.15547, 0.15547, 0.15547, 0.058798, 0.054005, 0.412221, 0.046165, 0.443878, 0.067402, 0.067402, 0.416166]"
O=C1CC(c2ccco2)CC2=Nc3ccccc3NC=C12,"[-0.673906, 0.481689, -0.279161, -0.015224, 0.193579, -0.262789, -0.206489, 0.004098, -0.185135, -0.238349, 0.336719, -0.526503, 0.159722, -0.1564, -0.091071, -0.092943, -0.182683, 0.126923, -0.245499, 0.188745, -0.295135, 0.124177, 0.124177, 0.089936, 0.154538, 0.146247, 0.124408, 0.107291, 0.107291, 0.112589, 0.11219, 0.115227, 0.144374, 0.375363, 0.122004]"
COc1cccc(C(C[NH3+])N(C)c2ccccc2)c1O,"[-0.122972, -0.274987, 0.120619, -0.189491, -0.111497, -0.140421, -0.065562, 0.067043, -0.01191, -0.424575, -0.223499, -0.228549, 0.168964, -0.173141, -0.089328, -0.111307, -0.089328, -0.173141, 0.176589, -0.470974, 0.098278, 0.098278, 0.098278, 0.135947, 0.10509, 0.108239, 0.091166, 0.101043, 0.101043, 0.385265, 0.385265, 0.385265, 0.100704, 0.100704, 0.100704, 0.115934, 0.104483, 0.103205, 0.104483, 0.115934, 0.428156]"
CC(C)(Oc1ccc(Br)cc1)C(N)=O,"[-0.435588, 0.282235, -0.435588, -0.313507, 0.283393, -0.210552, -0.120443, 0.081138, -0.164781, -0.120443, -0.210552, 0.581124, -0.6764, -0.700827, 0.139962, 0.139962, 0.139962, 0.139962, 0.139962, 0.139962, 0.143542, 0.130765, 0.130765, 0.143542, 0.386205, 0.386205]"
Cn1c(I)cnc1I,"[-0.220393, 0.032937, 0.014874, -0.021857, -0.045206, -0.486289, 0.199418, -0.012754, 0.130504, 0.130504, 0.130504, 0.147757]"
Clc1cccc(Cl)c1-c1nnc(C[NH2+]C2CC2)o1,"[-0.091397, 0.153583, -0.165702, -0.023331, -0.165702, 0.153583, -0.091397, -0.140101, 0.355948, -0.330656, -0.319061, 0.386184, -0.122959, -0.177153, 0.100312, -0.257466, -0.257466, -0.212691, 0.150497, 0.136716, 0.150497, 0.180183, 0.180183, 0.364527, 0.364527, 0.126907, 0.137859, 0.137859, 0.137859, 0.137859]"
CC(C)c1ncc(C[NH+]2CCc3onc(Nc4ccccc4)c3C2)cn1,"[-0.349683, 0.030626, -0.350389, 0.409902, -0.43043, 0.11038, -0.025209, -0.107132, -0.003079, -0.035968, -0.215539, 0.216498, -0.094738, -0.418665, 0.321429, -0.364619, 0.240936, -0.217391, -0.080317, -0.139719, -0.074659, -0.209856, -0.187524, -0.042363, 0.120755, -0.474884, 0.102287, 0.110631, 0.11667, 0.066193, 0.10197, 0.110708, 0.116201, 0.122586, 0.155808, 0.15604, 0.317061, 0.12108, 0.138546, 0.146314, 0.135579, 0.360754, 0.135013, 0.106321, 0.105911, 0.107851, 0.096165, 0.160739, 0.146842, 0.134368]"
O=C1c2c(cccc2)C2c3c(cccc3)C1(O)[NH2+]C2,"[-0.443488, 0.347106, -0.095157, 0.083306, -0.149693, -0.038472, -0.10737, -0.067489, -0.080453, 0.0497, -0.076025, -0.099394, -0.100711, -0.082706, -0.140853, 0.331103, -0.576007, -0.273913, -0.021298, 0.125202, 0.12073, 0.123131, 0.116883, 0.128004, 0.11634, 0.116195, 0.114629, 0.12435, 0.437774, 0.381683, 0.387367, 0.126928, 0.122601]"
O=C(OC)C1C(=O)N(c2ccccc2)C2=C(C(=O)CCC2)C1,"[-0.592671, 0.639355, -0.248431, -0.131367, -0.258592, 0.572066, -0.580549, -0.197805, 0.164175, -0.168228, -0.076496, -0.094849, -0.076198, -0.166585, 0.234201, -0.178412, 0.491048, -0.625886, -0.261927, -0.094936, -0.209366, -0.12777, 0.114292, 0.113379, 0.123688, 0.174677, 0.140195, 0.113269, 0.114557, 0.113661, 0.139857, 0.112514, 0.123193, 0.08777, 0.081156, 0.119138, 0.109347, 0.109941, 0.098591]"
CC1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1,"[-0.362195, 0.083409, -0.177181, -0.011809, -0.324601, 1.189967, -0.661844, -0.661844, -0.314841, 0.038759, -0.212606, 0.155999, -0.281863, 0.569358, -0.682685, -0.011809, -0.177181, 0.103051, 0.103051, 0.103051, 0.048232, 0.089717, 0.089717, 0.073269, 0.073269, 0.141647, 0.152565, 0.147601, 0.391829, 0.073269, 0.073269, 0.089717, 0.089717]"
O=c1c2ccccc2nnn1CN(CC1CCCO1)CC1CCCO1,"[-0.592825, 0.478893, -0.106645, -0.076937, -0.0743, -0.053459, -0.135568, 0.181198, -0.290896, -0.019657, -0.02833, 0.03605, -0.173926, -0.108233, 0.189762, -0.19278, -0.148907, 0.079253, -0.385102, -0.10916, 0.191189, -0.18774, -0.148773, 0.079819, -0.395569, 0.124474, 0.127752, 0.128912, 0.13569, 0.112484, 0.091168, 0.077728, 0.080854, 0.042911, 0.087361, 0.087083, 0.080006, 0.086383, 0.046324, 0.056938, 0.071754, 0.090819, 0.042465, 0.066188, 0.086421, 0.084876, 0.081309, 0.045512, 0.057235]"
COc1ccc(NC(C)=O)cc1C(C)OCC[NH3+],"[-0.145458, -0.199081, 0.216673, -0.217517, -0.159103, 0.200465, -0.446073, 0.675859, -0.488788, -0.747814, -0.212302, -0.06121, 0.227928, -0.415582, -0.343386, 0.028778, 0.003672, -0.425243, 0.11776, 0.107007, 0.109653, 0.130558, 0.135847, 0.374347, 0.1696, 0.156083, 0.151374, 0.130574, 0.048472, 0.117047, 0.131388, 0.121531, 0.09221, 0.076745, 0.110424, 0.100798, 0.414709, 0.394178, 0.317877]"
Cc1c(Sc2ccc(Cl)cc2)cnn1CCC#N,"[-0.387845, 0.148166, -0.118843, -0.106644, 0.059759, -0.103929, -0.153795, 0.158999, -0.146926, -0.153795, -0.103929, -0.034353, -0.417075, 0.123039, -0.04405, -0.209482, 0.400405, -0.555062, 0.139894, 0.139894, 0.139894, 0.125867, 0.142403, 0.142403, 0.125867, 0.136397, 0.115278, 0.115278, 0.161092, 0.161092]"
CCCc1cc2c(=O)n(C(C)(C)C(=O)[O-])c(=O)[nH]c2s1,"[-0.327119, -0.070714, -0.158204, 0.046727, -0.188664, -0.198229, 0.538956, -0.591665, -0.289867, 0.219113, -0.394483, -0.394483, 0.654064, -0.807984, -0.80553, 0.66922, -0.642933, -0.390376, 0.184497, 0.025022, 0.100597, 0.100597, 0.100597, 0.067321, 0.067321, 0.098554, 0.098554, 0.142386, 0.124485, 0.124485, 0.124485, 0.124485, 0.124485, 0.124485, 0.399816]"
Cc1c[nH]c(CN2CCC(C)(O)C(C)C2)c(C)c1=O,"[-0.349246, -0.037578, 0.019175, -0.248374, 0.177356, -0.102018, -0.185625, -0.021372, -0.236633, 0.370469, -0.436612, -0.684558, -0.038597, -0.356632, -0.06166, -0.080887, -0.330434, 0.343058, -0.706583, 0.116469, 0.116469, 0.116469, 0.125022, 0.354943, 0.088922, 0.088922, 0.059937, 0.059937, 0.093899, 0.093899, 0.123265, 0.123265, 0.123265, 0.430318, 0.063239, 0.109985, 0.109985, 0.109985, 0.065285, 0.065285, 0.109329, 0.109329, 0.109329]"
O=C(Nc1ncco1)NC1C2CCOC2C12CCC2,"[-0.699477, 0.724921, -0.497549, 0.577962, -0.591808, -0.038255, -0.040297, -0.207373, -0.462556, 0.096823, -0.111973, -0.193659, 0.075058, -0.402139, 0.118984, 0.062793, -0.186464, -0.124464, -0.186464, 0.403218, 0.14625, 0.152539, 0.343847, 0.076931, 0.093141, 0.09228, 0.09228, 0.067024, 0.067024, 0.051225, 0.087732, 0.087732, 0.074627, 0.074627, 0.087732, 0.087732]"
CN(c1ccccc1)[C@H](C[NH3+])CC=Cc1ccccc1,"[-0.226835, -0.22377, 0.174754, -0.187786, -0.080758, -0.12638, -0.080758, -0.187786, 0.089519, -0.01108, -0.432991, -0.199138, -0.074655, -0.16963, 0.100062, -0.149557, -0.100138, -0.111379, -0.100138, -0.149557, 0.101121, 0.101121, 0.101121, 0.117228, 0.105701, 0.105478, 0.105701, 0.117228, 0.083136, 0.098709, 0.098709, 0.39554, 0.39554, 0.39554, 0.098602, 0.098602, 0.081923, 0.110912, 0.107889, 0.107378, 0.105552, 0.107378, 0.107889]"
Cc1nccnc1S(=O)(=O)C1CCCN(C(=O)OC(C)(C)C)C1,"[-0.417214, 0.318723, -0.353909, 0.102888, 0.057819, -0.27084, -0.048804, 1.082779, -0.640923, -0.633689, -0.154954, -0.146296, -0.1328, -0.019336, -0.234566, 0.695862, -0.672012, -0.360518, 0.459126, -0.440716, -0.43381, -0.425059, -0.018824, 0.145664, 0.145664, 0.145664, 0.129655, 0.133364, 0.151023, 0.088274, 0.088274, 0.093131, 0.093131, 0.084785, 0.084785, 0.125843, 0.125843, 0.125843, 0.125843, 0.125843, 0.125843, 0.125843, 0.125843, 0.125843, 0.085536, 0.085536]"
[O]N([CH]c1ccccc1)[C@@H](C(=O)N)Cc1ccccc1,"[-0.644355, 0.343468, -0.079115, 0.071836, -0.132424, -0.097952, -0.086871, -0.097952, -0.132424, -0.07524, 0.619894, -0.690862, -0.684451, -0.216743, 0.102905, -0.157, -0.092862, -0.111806, -0.092862, -0.157, 0.133368, 0.115434, 0.112651, 0.107333, 0.112651, 0.115434, 0.131663, 0.399844, 0.399844, 0.116264, 0.116264, 0.116283, 0.106079, 0.106343, 0.106079, 0.116283]"
S1(=O)(=O)C2=C(C(=O)c3c(ccc([C@H](OC)O)n3)C2=O)NCC1,"[1.189659, -0.694755, -0.694755, -0.397671, 0.20009, 0.375695, -0.412192, 0.121606, -0.058133, -0.015632, -0.116845, 0.199288, 0.344218, -0.335334, -0.128977, -0.658089, -0.385817, 0.452198, -0.550906, -0.243847, 0.038085, -0.354176, 0.14064, 0.145898, 0.046629, 0.104371, 0.104371, 0.104371, 0.462022, 0.372365, 0.123293, 0.123293, 0.199519, 0.199519]"
Cc1cc(C(C)NC(=O)Nc2ncnc3[nH]c(C)c(C)c23)c(C)o1,"[-0.405391, 0.275698, -0.339819, -0.119393, 0.227644, -0.389552, -0.452154, 0.720465, -0.710908, -0.483941, 0.432029, -0.552462, 0.268656, -0.561642, 0.361532, -0.354844, 0.200101, -0.39381, -0.023076, -0.342064, -0.237927, 0.218636, -0.395571, -0.248867, 0.133447, 0.133447, 0.133447, 0.164235, 0.063656, 0.119412, 0.119412, 0.119412, 0.352902, 0.352763, 0.080153, 0.377857, 0.134273, 0.134273, 0.134273, 0.118906, 0.118906, 0.118906, 0.132327, 0.132327, 0.132327]"
CSC1=C(N)CN=C1c1ccccc1Br,"[-0.348676, -0.117262, -0.256988, 0.322974, -0.588569, -0.068348, -0.59966, 0.245307, -0.014864, -0.109974, -0.094321, -0.077298, -0.138316, 0.064209, -0.122811, 0.135862, 0.135862, 0.135862, 0.373334, 0.373334, 0.127314, 0.127314, 0.127, 0.115929, 0.120058, 0.132726]"
Fc1ccc(-c2ccc(-c3c(C([O-])=O)n(C)c(CC)c3C#N)cc2)cc1,"[-0.174315, 0.29285, -0.233011, -0.107587, 0.037266, 0.055907, -0.134115, -0.136584, 0.073702, -0.062832, -0.082238, 0.701851, -0.808682, -0.786033, 0.050797, -0.229926, 0.131563, -0.137245, -0.317264, -0.174917, 0.373104, -0.602081, -0.124991, -0.140359, -0.110716, -0.229434, 0.147169, 0.11425, 0.109972, 0.111471, 0.126027, 0.134823, 0.129083, 0.098478, 0.103178, 0.109602, 0.106531, 0.104361, 0.104875, 0.113536, 0.118236, 0.143698]"
COCCNc1nnc(-c2c(C3CC3)oc3c2CCC3)s1,"[-0.132071, -0.299874, 0.042362, -0.016224, -0.335899, 0.330336, -0.452997, -0.295077, 0.168554, -0.164673, 0.186268, -0.082537, -0.218808, -0.218808, -0.184999, 0.165061, -0.074738, -0.137345, -0.099812, -0.191393, -0.015412, 0.093355, 0.093355, 0.093355, 0.074, 0.074, 0.084757, 0.084757, 0.355997, 0.106044, 0.118382, 0.118382, 0.118382, 0.118382, 0.078379, 0.078379, 0.076921, 0.076921, 0.092173, 0.092173]"
Cc1nnc(NCC2COC3(C[NH2+]CCOC3)C2)o1,"[-0.447561, 0.463699, -0.417633, -0.510258, 0.540143, -0.405197, 0.006353, -0.004447, 0.042146, -0.364549, 0.253589, -0.107166, -0.177837, -0.050941, 0.027484, -0.31936, -0.030281, -0.275213, -0.270198, 0.163023, 0.163023, 0.163023, 0.369746, 0.079609, 0.079609, 0.084235, 0.067485, 0.067485, 0.124465, 0.124465, 0.367397, 0.367397, 0.118984, 0.118984, 0.094148, 0.094148, 0.081665, 0.081665, 0.118335, 0.118335]"
O[C@@H](C(C)(C)C)[C@H](c1cc2c(cc1)cccc2)C[NH3+],"[-0.621396, 0.172694, 0.202468, -0.384194, -0.391725, -0.381879, -0.114494, 0.084695, -0.203019, 0.074073, 0.056842, -0.127559, -0.153425, -0.147604, -0.102096, -0.101029, -0.151021, 0.020096, -0.441726, 0.395375, 0.059541, 0.106494, 0.10337, 0.110818, 0.113228, 0.100212, 0.117341, 0.111218, 0.1063, 0.114873, 0.091426, 0.118615, 0.111981, 0.11392, 0.113438, 0.108834, 0.109386, 0.116139, 0.099171, 0.098025, 0.394864, 0.395162, 0.400565]"
ON=C1C(=NO)CCCCCCCCC[N@@H+](CC)C1,"[-0.386633, -0.173262, 0.11582, 0.160497, -0.216266, -0.409859, -0.194912, -0.111124, -0.127587, -0.12811, -0.124022, -0.120965, -0.1219, -0.154914, -0.048872, -0.002242, 0.011557, -0.358173, -0.122449, 0.452878, 0.450297, 0.09461, 0.099282, 0.064388, 0.079814, 0.077049, 0.065493, 0.066517, 0.068083, 0.068244, 0.065218, 0.069467, 0.06675, 0.075439, 0.072985, 0.068153, 0.094943, 0.109658, 0.125345, 0.286088, 0.112895, 0.116279, 0.126744, 0.132314, 0.117957, 0.147957, 0.138567]"
Oc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1,"[-0.58146, 0.32245, -0.216187, -0.179451, 0.203595, -0.206302, 0.120994, 0.037333, -0.086267, 0.361164, -0.129822, -0.485427, 0.361164, -0.129822, 0.037333, -0.086267, -0.179451, -0.216187, 0.477987, 0.142679, 0.14463, 0.14463, 0.142679]"
CCC1C[NH2+]C(C(C)C)CN1c1onc(C)c1C,"[-0.326748, -0.12572, 0.100732, -0.056936, -0.200912, 0.086124, 0.069257, -0.367372, -0.367372, -0.09236, -0.252637, 0.237204, -0.109686, -0.389464, 0.24971, -0.381521, -0.075215, -0.326755, 0.103906, 0.103906, 0.103906, 0.084824, 0.084824, 0.063126, 0.117039, 0.117039, 0.356071, 0.356071, 0.098811, 0.065177, 0.113004, 0.113004, 0.113004, 0.113004, 0.113004, 0.113004, 0.100096, 0.100096, 0.141449, 0.141449, 0.141449, 0.124137, 0.124137, 0.124137]"
Clc1ccc2cccnc2c1C[NH2+]C1CCc2ncnn2C1,"[-0.102419, 0.125003, -0.161032, -0.097081, 0.024963, -0.073203, -0.150922, 0.123354, -0.374635, 0.170341, -0.065437, -0.040175, -0.229369, 0.126169, -0.182173, -0.203785, 0.314361, -0.569932, 0.182198, -0.422005, 0.126369, -0.118541, 0.145381, 0.135267, 0.135565, 0.133574, 0.101232, 0.124977, 0.124977, 0.34242, 0.34242, 0.122344, 0.115221, 0.115221, 0.128124, 0.128124, 0.143046, 0.130029, 0.130029]"
COc1ccc2ccccc2c1-c1cc(C[NH3+])on1,"[-0.134007, -0.210968, 0.234755, -0.220795, -0.103534, 0.041938, -0.138345, -0.115366, -0.085648, -0.155339, 0.056407, -0.148907, 0.232706, -0.319063, 0.212035, -0.035754, -0.432396, -0.073778, -0.33066, 0.109533, 0.109533, 0.109533, 0.137628, 0.123028, 0.113996, 0.109302, 0.110623, 0.104925, 0.196757, 0.1471, 0.1471, 0.402553, 0.402553, 0.402553]"
COc1c(Br)ccc(Br)c1N,"[-0.121092, -0.256061, 0.09686, 0.020674, -0.11301, -0.166664, -0.122467, -0.004846, -0.115897, 0.172925, -0.663188, 0.113067, 0.097097, 0.090649, 0.134225, 0.134851, 0.349447, 0.353431]"
CC(=O)c1sc(Br)nc1Br,"[-0.480581, 0.58121, -0.561665, -0.19774, 0.166223, 0.182309, 0.019621, -0.404429, 0.23139, -0.019048, 0.160903, 0.160903, 0.160903]"
CS(=O)(=O)c1n[nH]c(NC(=O)C2CCC(F)(F)CC2)n1,"[-0.557331, 1.215191, -0.669171, -0.669171, 0.126981, -0.305441, -0.172164, 0.508782, -0.454077, 0.589605, -0.565483, -0.123412, -0.121673, -0.288178, 0.563244, -0.263979, -0.263979, -0.288178, -0.121673, -0.531314, 0.224392, 0.224392, 0.224392, 0.373222, 0.386939, 0.116602, 0.088598, 0.088598, 0.121773, 0.121773, 0.121773, 0.121773, 0.088598, 0.088598]"
S(=O)(=O)(On1c(=O)[nH]c2c(cccc2)c1=O)CCCC,"[1.237502, -0.598065, -0.568197, -0.265858, -0.084233, 0.636935, -0.635514, -0.422963, 0.250743, -0.162967, -0.06094, -0.11908, -0.038884, -0.196554, 0.493526, -0.540255, -0.338297, -0.095271, -0.069979, -0.325816, 0.413155, 0.119056, 0.121819, 0.123721, 0.149912, 0.163276, 0.187438, 0.085976, 0.085197, 0.075616, 0.074022, 0.102721, 0.101458, 0.100801]"
C#CCNc1cc(S(=O)(=O)N(C)C)ccc1NCC,"[-0.395362, -0.009592, 0.046036, -0.482165, 0.113056, -0.146628, -0.174227, 1.147273, -0.665453, -0.665453, -0.258144, -0.212391, -0.212391, -0.058603, -0.207453, 0.194677, -0.343165, 0.078756, -0.356386, 0.282149, 0.093714, 0.093714, 0.296663, 0.131001, 0.113446, 0.113446, 0.113446, 0.113446, 0.113446, 0.113446, 0.123435, 0.131928, 0.296917, 0.063857, 0.063857, 0.116567, 0.116567, 0.116567]"
Nc1nnn(-c2ccc(Br)cc2)c1C(=O)[O-],"[-0.701401, 0.352864, -0.404161, -0.172533, 0.141649, 0.139941, -0.142131, -0.123775, 0.109729, -0.143921, -0.127417, -0.13853, -0.185957, 0.692447, -0.785334, -0.788504, 0.391491, 0.339307, 0.127879, 0.140916, 0.139709, 0.137734]"
CN(Cc1cscn1)C(=O)c1snnc1C(C)(C)C,"[-0.233154, -0.10008, -0.078777, 0.199002, -0.26164, 0.116553, 0.023119, -0.416881, 0.499442, -0.60459, -0.168392, 0.224176, -0.21988, -0.1361, 0.121011, 0.227997, -0.384416, -0.384416, -0.384416, 0.120317, 0.120317, 0.120317, 0.115113, 0.115113, 0.182851, 0.166352, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451]"
O1[C@@H](n2c3ncnc(N)c3c(C#C)c2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.364713, 0.219302, -0.113211, 0.319009, -0.55185, 0.289195, -0.592363, 0.488569, -0.629485, -0.231888, 0.039511, -0.021915, -0.373269, -0.07459, 0.128385, -0.612604, 0.125999, -0.605745, 0.125999, 0.060297, -0.623531, 0.072211, 0.084476, 0.369134, 0.369134, 0.27523, 0.155718, 0.083587, 0.43367, 0.070573, 0.445377, 0.070573, 0.067962, 0.067962, 0.433292]"
CCOC(=O)c1c(C)[nH]c(O)c(-c2ccccc2)c1=O,"[-0.36958, 0.13046, -0.301421, 0.655239, -0.618086, -0.365831, 0.344274, -0.415913, -0.370881, 0.471137, -0.507119, -0.287427, 0.108974, -0.149866, -0.103272, -0.103152, -0.103272, -0.149866, 0.427693, -0.662749, 0.120642, 0.120642, 0.120642, 0.073178, 0.073178, 0.150872, 0.150872, 0.150872, 0.389245, 0.479545, 0.111223, 0.107586, 0.103354, 0.107586, 0.111223]"
CC(C)(C)OC(=O)NC1CC[NH2+]CC12CCOCC2,"[-0.430999, 0.454721, -0.430999, -0.430999, -0.389074, 0.751982, -0.681564, -0.495331, 0.125176, -0.216174, 0.001839, -0.176907, -0.076661, 0.078767, -0.232834, 0.067828, -0.361039, 0.067828, -0.232834, 0.124371, 0.124371, 0.124371, 0.124371, 0.124371, 0.124371, 0.124371, 0.124371, 0.124371, 0.355208, 0.063134, 0.111238, 0.111238, 0.105048, 0.105048, 0.362148, 0.362148, 0.119171, 0.119171, 0.101246, 0.101246, 0.067349, 0.067349, 0.067349, 0.067349, 0.101246, 0.101246]"
CCOC(=O)C1=C(C)C(C(=O)Nc2ccccc2SC)C(C)=N1,"[-0.363722, 0.121953, -0.289873, 0.593296, -0.612731, -0.029654, 0.178339, -0.381966, -0.266831, 0.599071, -0.670383, -0.434295, 0.178624, -0.168017, -0.068403, -0.087257, -0.112582, -0.014544, -0.106571, -0.346949, 0.371957, -0.428151, -0.477466, 0.119025, 0.119025, 0.119025, 0.073891, 0.073891, 0.136171, 0.136171, 0.136171, 0.170126, 0.366302, 0.132359, 0.11555, 0.118661, 0.118546, 0.142234, 0.142234, 0.142234, 0.151513, 0.151513, 0.151513]"
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,"[-0.621628, 0.604326, -0.283928, 0.167824, -0.133897, -0.031621, -0.231454, 0.20586, -0.302069, 0.597349, -0.601183, -0.054168, -0.250102, 0.098844, -0.617137, -0.255682, 0.141391, -0.397327, -0.02984, -0.105658, 0.059652, -0.376661, 0.236464, -0.650627, -0.241832, 0.081504, 0.110173, 0.151465, 0.151465, 0.061671, 0.148856, 0.148856, 0.069167, 0.069167, 0.451202, 0.111531, 0.111531, 0.14095, 0.14095, 0.073436, 0.096342, 0.137749, 0.137749, 0.053555, 0.428427, 0.098682, 0.098682]"
[O-]c1nnc(-c2ccccc2)nc1Cc1ccco1,"[-0.757282, 0.443182, -0.462376, -0.296329, 0.282685, 0.006244, -0.122928, -0.098393, -0.102454, -0.098393, -0.122928, -0.375776, 0.199632, -0.254958, 0.240875, -0.265954, -0.207675, -0.002265, -0.194015, 0.0914, 0.107686, 0.105815, 0.107686, 0.0914, 0.129589, 0.129589, 0.157861, 0.145668, 0.122412]"
CN1C(Cl)=NS(=O)(=O)c2cc(Cl)ccc21,"[-0.232605, -0.093318, 0.446337, -0.055918, -0.610538, 1.236918, -0.617638, -0.617638, -0.185851, -0.134765, 0.150144, -0.122858, -0.10826, -0.149363, 0.194255, 0.137434, 0.137434, 0.137434, 0.167203, 0.157417, 0.164177]"
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,"[-0.573423, 0.635108, -0.314363, 0.043261, 0.29059, -0.425248, -0.331716, 0.020564, -0.006979, 0.480126, -0.537138, -0.268641, 0.06889, 0.212893, -0.386073, -0.286701, 0.459233, -0.503561, 0.022311, -0.38148, -0.144204, 0.178471, -0.576364, -0.26599, 0.109817, 0.138951, 0.137791, 0.139452, 0.091017, 0.084109, 0.161471, 0.138048, 0.146349, 0.14793, 0.17699, 0.127002, 0.140425, 0.13239, 0.093202, 0.056185, 0.409182, 0.160123]"
S(=O)(=O)(Cc1nc(N2N=C(C)CC2(C)C)nc(N)n1)C,"[1.280829, -0.707005, -0.707005, -0.430706, 0.523747, -0.636046, 0.526731, -0.067597, -0.404688, 0.344408, -0.409575, -0.295962, 0.330068, -0.418631, -0.418631, -0.574576, 0.651119, -0.662056, -0.635342, -0.562315, 0.202609, 0.202609, 0.142154, 0.142154, 0.142154, 0.133249, 0.133249, 0.123181, 0.123181, 0.123181, 0.123181, 0.123181, 0.123181, 0.390462, 0.390462, 0.218348, 0.218348, 0.218348]"
O=C(Nc1nnc2ccccn12)N1CCCC1C[NH+]1CCOCC1,"[-0.663918, 0.658677, -0.476904, 0.42357, -0.403832, -0.440787, 0.299125, -0.186313, -0.043771, -0.147365, 0.01446, -0.06035, -0.223291, -0.016076, -0.128365, -0.178623, 0.111367, -0.125118, 0.011914, -0.082166, 0.047322, -0.322291, 0.047322, -0.082166, 0.35758, 0.157916, 0.128229, 0.140327, 0.151008, 0.082466, 0.082466, 0.088599, 0.088599, 0.103082, 0.103082, 0.062464, 0.127016, 0.127016, 0.31696, 0.130631, 0.130631, 0.082061, 0.082061, 0.082061, 0.082061, 0.130631, 0.130631]"
[O-]C(=O)c1oc2c(c3c(c(C)c2C)C(=O)C(CCC)C3)c1,"[-0.80305, 0.667242, -0.808454, 0.073287, -0.192776, 0.172292, -0.054897, 0.091281, -0.188136, 0.129238, -0.364781, -0.003354, -0.350333, 0.458654, -0.55632, -0.08912, -0.136713, -0.079059, -0.322684, -0.196448, -0.219465, 0.124298, 0.118458, 0.120452, 0.12194, 0.124568, 0.123865, 0.093431, 0.07649, 0.079372, 0.058751, 0.063614, 0.09535, 0.094748, 0.096803, 0.105523, 0.106194, 0.169739]"
COc1ccccc1C([NH3+])c1cc2ccccc2o1,"[-0.134704, -0.206958, 0.217932, -0.23403, -0.058356, -0.132357, -0.113564, -0.088613, 0.099781, -0.455395, 0.167901, -0.277792, 0.009212, -0.126388, -0.123358, -0.090049, -0.202185, 0.200721, -0.206964, 0.106245, 0.106953, 0.116908, 0.131897, 0.110552, 0.110677, 0.106939, 0.129624, 0.394192, 0.376457, 0.405835, 0.178223, 0.119093, 0.10926, 0.110908, 0.141405]"
C[NH+](C)CC1=[NH+]C(=O)C2C(=N1)c1ccccc1CC2(C)C,"[-0.246999, 0.099303, -0.256572, -0.194811, 0.512028, -0.389156, 0.623834, -0.471205, -0.301071, 0.370875, -0.456999, -0.063682, -0.064516, -0.108764, -0.012041, -0.157665, 0.139628, -0.247907, 0.256554, -0.402913, -0.405055, 0.151014, 0.151014, 0.151014, 0.319637, 0.151014, 0.151014, 0.151014, 0.208398, 0.208398, 0.409309, 0.230892, 0.127446, 0.127372, 0.126422, 0.134645, 0.121383, 0.121383, 0.122627, 0.122627, 0.122627, 0.122627, 0.122627, 0.122627]"
CC(C)(CC(=O)[O-])Cn1cc(Br)cn1,"[-0.387223, 0.237437, -0.387223, -0.335491, 0.753961, -0.792441, -0.886851, -0.131413, 0.213766, -0.12878, -0.014989, -0.096883, -0.06018, -0.388015, 0.108822, 0.108822, 0.108822, 0.108822, 0.108822, 0.108822, 0.113527, 0.113527, 0.10275, 0.10275, 0.169449, 0.149391]"
O=c1cnn(-c2ccccc2)c(O)c1Sc1ccccc1,"[-0.642209, 0.413784, -0.048759, -0.209362, 0.04676, 0.136781, -0.162578, -0.083204, -0.097548, -0.083204, -0.162578, 0.395204, -0.456507, -0.265632, -0.094629, 0.06715, -0.129365, -0.088163, -0.090994, -0.088163, -0.129365, 0.13921, 0.133627, 0.117215, 0.112569, 0.117215, 0.133627, 0.446729, 0.116523, 0.113543, 0.112261, 0.113543, 0.116523]"
CC1=Nc2c(C)noc2CC(c2ccccc2O)C1,"[-0.430317, 0.389874, -0.455089, 0.003858, 0.236819, -0.381905, -0.386029, -0.080769, 0.186335, -0.230531, 0.037728, -0.051588, -0.129823, -0.145597, -0.082979, -0.252823, 0.28174, -0.546088, -0.256303, 0.135895, 0.135895, 0.135895, 0.141822, 0.141822, 0.141822, 0.120634, 0.120634, 0.069386, 0.108785, 0.103473, 0.107885, 0.13768, 0.458245, 0.116807, 0.116807]"
[NH3+]CCS(=O)c1ccc(I)cc1,"[-0.445939, 0.078946, -0.296476, 0.590392, -0.705165, -0.051137, -0.095634, -0.112567, 0.070837, -0.100334, -0.11421, -0.078528, 0.403428, 0.403428, 0.403428, 0.09982, 0.09982, 0.156154, 0.156154, 0.131506, 0.137286, 0.137286, 0.131506]"
P1(=O)(O)OC(c2ccccc2)=Cc2c1cccc2,"[1.281718, -0.738253, -0.64442, -0.379177, 0.275922, 0.021547, -0.105643, -0.087892, -0.08759, -0.08588, -0.122921, -0.338334, 0.166656, -0.27433, -0.03342, -0.103417, -0.060007, -0.139088, 0.418534, 0.112454, 0.09797, 0.094405, 0.093856, 0.098056, 0.13389, 0.106538, 0.098341, 0.097523, 0.102964]"
Cn1cc(CC2C(OCC3CC3)CCN2S(=O)(=O)C2CC2)cn1,"[-0.247552, 0.216888, -0.13197, 0.009265, -0.185774, 0.081371, 0.160616, -0.296005, 0.042433, -0.036087, -0.235474, -0.241758, -0.225208, 0.002414, -0.33301, 1.172727, -0.65671, -0.650673, -0.214425, -0.187912, -0.185505, -0.072657, -0.463849, 0.127752, 0.127752, 0.127752, 0.134649, 0.098217, 0.098217, 0.06923, 0.041236, 0.060656, 0.060656, 0.085469, 0.111568, 0.111568, 0.111568, 0.111568, 0.096819, 0.096819, 0.083006, 0.083006, 0.16862, 0.134247, 0.134247, 0.134247, 0.134247, 0.135745]"
O=C([O-])CC1(O)c2ccccc2C(=O)N1CCC[NH+]1CCOCC1,"[-0.759332, 0.751729, -0.817745, -0.414016, 0.434108, -0.611594, -0.02997, -0.112883, -0.071172, -0.099563, -0.085542, -0.089926, 0.511442, -0.647679, -0.263714, 0.010328, -0.188605, -0.043095, -0.010225, -0.085926, 0.042418, -0.352056, 0.042418, -0.085926, 0.146674, 0.146674, 0.385383, 0.119879, 0.116021, 0.115473, 0.120318, 0.088209, 0.088209, 0.098864, 0.098864, 0.113448, 0.113448, 0.34476, 0.136835, 0.136835, 0.08324, 0.08324, 0.08324, 0.08324, 0.136835, 0.136835]"
COc1cc(CC[NH3+])c(S(=O)(=O)[O-])cc1OC,"[-0.126529, -0.216549, 0.183442, -0.258026, 0.110523, -0.212568, 0.055429, -0.449652, -0.171728, 1.293463, -0.760038, -0.760038, -0.758234, -0.213064, 0.147441, -0.184723, -0.134446, 0.104483, 0.104483, 0.104483, 0.145298, 0.107025, 0.107025, 0.095579, 0.095579, 0.382473, 0.382473, 0.382473, 0.130477, 0.104483, 0.104483, 0.104483]"
Cc1cc(NC(=O)NC2CCCCC2O)ccc1N(C)C,"[-0.363074, 0.106056, -0.273797, 0.251566, -0.458732, 0.697367, -0.680904, -0.510791, 0.120167, -0.185874, -0.121996, -0.119807, -0.207939, 0.225191, -0.65313, -0.216749, -0.164915, 0.079665, -0.181786, -0.226959, -0.226959, 0.117536, 0.117536, 0.117536, 0.133328, 0.359382, 0.332416, 0.047198, 0.07789, 0.07789, 0.072176, 0.072176, 0.070713, 0.070713, 0.084965, 0.084965, 0.040272, 0.435886, 0.11797, 0.106251, 0.0961, 0.0961, 0.0961, 0.0961, 0.0961, 0.0961]"
Cc1cc(=[N+](C)C)cc2sc3cc(N(C)C)cc(C)c3nc1-2,"[-0.374356, 0.151442, -0.266386, 0.226587, 0.063176, -0.243388, -0.243388, -0.276329, 0.029025, 0.098196, 0.028646, -0.275803, 0.235251, 0.038535, -0.237041, -0.237041, -0.265817, 0.150282, -0.374907, 0.11265, -0.273432, 0.110998, 0.12847, 0.12847, 0.12847, 0.135107, 0.123757, 0.123757, 0.123757, 0.123757, 0.123757, 0.123757, 0.145904, 0.147441, 0.124267, 0.124267, 0.124267, 0.124267, 0.124267, 0.124267, 0.134968, 0.128709, 0.128709, 0.128709]"
O=C1CCC(C(=O)[O-])(c2ccccc2Br)CN1,"[-0.767133, 0.608407, -0.264964, -0.138701, -0.034513, 0.671801, -0.815466, -0.806255, 0.023523, -0.135736, -0.094631, -0.087273, -0.140351, 0.055029, -0.106079, -0.005073, -0.381269, 0.127316, 0.127316, 0.096177, 0.096177, 0.120317, 0.112267, 0.116906, 0.124659, 0.070536, 0.070536, 0.356481]"
[O-]C(=O)C1C(C(=O)OCC)C(O)(c2ccccc2)C(C)[NH+](C)C1,"[-0.779405, 0.710177, -0.82181, -0.15922, -0.237259, 0.615177, -0.57895, -0.27927, 0.121615, -0.363303, 0.253142, -0.606877, -0.0207, -0.109164, -0.096657, -0.097209, -0.084699, -0.125166, 0.108994, -0.391902, 0.010068, -0.240268, -0.052436, 0.102365, 0.128994, 0.074903, 0.080869, 0.123822, 0.121823, 0.117992, 0.381955, 0.109979, 0.111374, 0.108722, 0.108216, 0.11006, 0.110176, 0.137685, 0.140375, 0.120785, 0.349847, 0.130811, 0.148944, 0.150671, 0.131152, 0.123602]"
Clc1c(Cl)ccc(C2(OCc3ccccc3)C[NH2+]C2)c1,"[-0.106386, 0.096653, 0.090772, -0.109937, -0.134626, -0.107969, 0.008848, 0.22201, -0.332019, 0.021909, 0.06897, -0.154961, -0.096226, -0.109379, -0.096304, -0.149257, -0.111376, -0.191017, -0.088696, -0.182684, 0.144624, 0.1331, 0.067585, 0.079095, 0.114381, 0.106514, 0.106912, 0.107066, 0.114309, 0.144882, 0.146237, 0.386812, 0.378668, 0.133898, 0.142463, 0.155132]"
COCCNc1c(C)nc(N(C)C)c2ccccc12,"[-0.128863, -0.321173, 0.029049, -0.018817, -0.436488, 0.057298, 0.210018, -0.388175, -0.474509, 0.290507, -0.179511, -0.217325, -0.220622, -0.055714, -0.119241, -0.096424, -0.08233, -0.141025, 0.026544, 0.104242, 0.092008, 0.088624, 0.076459, 0.055747, 0.074722, 0.067479, 0.291075, 0.125911, 0.124843, 0.114161, 0.107318, 0.106114, 0.092114, 0.106155, 0.080027, 0.106132, 0.106855, 0.109801, 0.111132, 0.125881]"
O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc(=O)[nH]c1,"[-0.593568, 0.566198, -0.407352, 0.345823, -0.489664, -0.025563, 0.001009, -0.18644, 0.102174, -0.127472, -0.159664, 0.150976, -0.159567, -0.159664, -0.127472, 0.00108, -0.171992, -0.001914, -0.28001, 0.572442, -0.72214, -0.283106, 0.109634, 0.375457, 0.118797, 0.108192, 0.108192, 0.121326, 0.132012, 0.132012, 0.121326, 0.13431, 0.157337, 0.381533, 0.155758]"
COc1c(F)c(F)c(F)c(Br)c1F,"[-0.130796, -0.168494, 0.051957, 0.108015, -0.102075, 0.074044, -0.099035, 0.155913, -0.111833, -0.126975, -0.029505, 0.16187, -0.116862, 0.111258, 0.111258, 0.111258]"
Cc1cccc(NCc2cnn3ccccc23)c1O,"[-0.36157, 0.038287, -0.197445, -0.132724, -0.212659, 0.108276, -0.446102, 0.007999, -0.108721, -0.023625, -0.465773, 0.203823, -0.025611, -0.161619, -0.074766, -0.16154, 0.098089, 0.153891, -0.511924, 0.121513, 0.121513, 0.121513, 0.109204, 0.107492, 0.120415, 0.273993, 0.087752, 0.087752, 0.139551, 0.14499, 0.137133, 0.122978, 0.142794, 0.435121]"
Cc1nn(C)c(N(C)C2CCC[NH+](C)C2)c1C(=O)[O-],"[-0.38018, 0.244569, -0.519656, 0.157309, -0.24444, 0.16854, -0.213274, -0.211464, 0.091442, -0.189775, -0.144378, -0.043365, 0.050028, -0.242391, -0.104057, -0.313451, 0.755793, -0.815655, -0.823693, 0.13109, 0.13109, 0.13109, 0.124628, 0.124628, 0.124628, 0.107406, 0.107406, 0.107406, 0.079639, 0.089012, 0.089012, 0.099705, 0.099705, 0.113358, 0.113358, 0.33578, 0.1419, 0.1419, 0.1419, 0.12173, 0.12173]"
CC(C)(C)NC(=O)Oc1noc2cc(Cl)ccc12,"[-0.425575, 0.420955, -0.42353, -0.414147, -0.488734, 0.752969, -0.673911, -0.282932, 0.357812, -0.345026, -0.073318, 0.236797, -0.259964, 0.185287, -0.125881, -0.179668, -0.041058, -0.139976, 0.121328, 0.121328, 0.121328, 0.121328, 0.121328, 0.121328, 0.121328, 0.121328, 0.121328, 0.369029, 0.182706, 0.142823, 0.13339]"
C=CCn1c(S[C@@H]2CCOC2=O)nc2scc(C3CC3)c2c1=O,"[-0.303862, -0.065992, -0.031487, -0.136108, 0.299886, -0.056392, -0.118797, -0.193104, 0.071285, -0.278532, 0.631467, -0.606973, -0.421244, 0.184585, 0.073486, -0.256298, 0.101187, -0.036091, -0.228389, -0.228389, -0.218295, 0.516802, -0.590482, 0.141484, 0.141484, 0.094772, 0.109551, 0.109551, 0.15973, 0.115944, 0.115944, 0.091544, 0.091544, 0.171445, 0.088623, 0.11503, 0.11503, 0.11503, 0.11503]"
CC(=O)OC(C(=O)n1c(CC#N)nc2ccccc12)c1ccccc1,"[-0.511354, 0.722132, -0.608082, -0.304596, 0.022307, 0.498512, -0.479599, -0.190542, 0.390388, -0.281297, 0.409889, -0.542594, -0.507491, 0.157718, -0.154179, -0.101722, -0.090257, -0.16778, 0.099752, 0.038449, -0.133408, -0.08711, -0.08651, -0.08711, -0.133408, 0.17342, 0.17342, 0.17342, 0.12601, 0.204135, 0.204135, 0.132742, 0.115456, 0.118139, 0.127889, 0.123696, 0.111918, 0.107901, 0.111918, 0.123696]"
S(C[C@H]1[NH2+][C@@H](c2c3ncnc(N)c3[nH]c2)[C@H](O)[C@@H]1O)C,"[-0.092399, -0.227905, 0.109854, -0.251224, 0.085798, -0.167185, 0.16516, -0.527683, 0.26683, -0.596634, 0.431807, -0.657729, -0.041154, -0.229699, -0.001602, 0.133362, -0.616111, 0.137675, -0.596403, -0.360346, 0.139653, 0.144383, 0.109801, 0.322329, 0.383509, 0.113302, 0.07886, 0.385501, 0.397215, 0.382553, 0.139823, 0.061344, 0.429762, 0.081969, 0.448299, 0.156777, 0.148165, 0.11234]"
s1c(N)c(C#N)c(C)c1C(=O)N(C1CCCCC1)CC,"[0.030207, 0.267283, -0.598729, -0.2321, 0.377413, -0.610481, 0.129296, -0.363813, -0.226509, 0.517228, -0.677739, -0.181249, 0.137199, -0.184218, -0.112532, -0.124914, -0.112532, -0.184218, 0.024689, -0.355861, 0.400952, 0.400952, 0.13165, 0.13165, 0.13165, 0.058568, 0.08002, 0.08002, 0.068699, 0.068699, 0.067304, 0.067304, 0.068699, 0.068699, 0.08002, 0.08002, 0.076626, 0.076626, 0.114473, 0.114473, 0.114473]"
CC1N=C(NCc2cccc(C[NH+]3CCOCC3)c2)OC1=O,"[-0.362367, 0.102632, -0.672064, 0.57163, -0.412692, -0.004275, 0.08373, -0.143115, -0.082618, -0.152353, 0.0759, -0.108737, 0.009156, -0.086755, 0.031819, -0.33389, 0.031819, -0.086755, -0.192483, -0.332779, 0.608041, -0.537826, 0.126725, 0.126725, 0.126725, 0.120274, 0.34649, 0.082086, 0.082086, 0.118889, 0.114253, 0.125379, 0.132509, 0.132509, 0.337447, 0.126312, 0.126312, 0.092299, 0.092299, 0.092299, 0.092299, 0.126312, 0.126312, 0.147445]"
C[NH2+]C(C(=O)c1c(C)cc(C)cc1OC)C(C)C,"[-0.216583, -0.175337, -0.01281, 0.458944, -0.50015, -0.23876, 0.17577, -0.386725, -0.265603, 0.216173, -0.375965, -0.316848, 0.257047, -0.214495, -0.130047, 0.083619, -0.371424, -0.371424, 0.136838, 0.136838, 0.136838, 0.377304, 0.377304, 0.132863, 0.129846, 0.129846, 0.129846, 0.120096, 0.124088, 0.124088, 0.124088, 0.138865, 0.10914, 0.10914, 0.10914, 0.074686, 0.110627, 0.110627, 0.110627, 0.110627, 0.110627, 0.110627]"
COC(=O)c1c(C)nn(-c2ccccc2)c1-n1c(C)ccc1C,"[-0.133405, -0.228464, 0.630479, -0.610299, -0.315864, 0.291263, -0.394778, -0.412897, 0.084526, 0.137939, -0.158516, -0.077141, -0.094736, -0.077141, -0.158516, 0.233315, -0.151978, 0.185017, -0.391622, -0.286049, -0.286049, 0.185017, -0.391622, 0.112284, 0.112284, 0.112284, 0.137625, 0.137625, 0.137625, 0.127971, 0.119179, 0.114449, 0.119179, 0.127971, 0.129473, 0.129473, 0.129473, 0.143105, 0.143105, 0.129473, 0.129473, 0.129473]"
C[NH2+]CC(c1ccc(O)c(C)c1O)c1ccc(O)c(C)c1O,"[-0.203157, -0.142509, -0.056556, -0.025709, -0.099947, -0.10181, -0.270991, 0.288323, -0.543147, -0.120207, -0.356875, 0.240467, -0.505714, -0.079445, -0.115976, -0.297575, 0.285597, -0.554794, -0.105867, -0.342473, 0.223496, -0.491461, 0.123449, 0.13893, 0.1337, 0.321813, 0.388293, 0.101663, 0.105117, 0.065294, 0.109666, 0.127105, 0.439746, 0.140517, 0.12527, 0.132226, 0.431556, 0.102645, 0.13328, 0.462257, 0.120411, 0.120327, 0.12037, 0.432694]"
Cc1cn2nc(Oc3ccc4ncccc4c3)sc2n1,"[-0.386106, 0.246862, -0.224928, 0.163706, -0.371463, 0.311482, -0.188714, 0.231352, -0.173964, -0.134009, 0.204691, -0.457261, 0.136813, -0.145412, -0.071589, 0.053539, -0.233587, 0.019114, 0.202316, -0.572476, 0.129742, 0.129742, 0.129742, 0.176363, 0.158878, 0.13043, 0.095351, 0.134578, 0.134346, 0.170465]"
Cc1cccnc1-c1cccc2c1OC(CNC(=O)C1(C)CC1)C2,"[-0.369472, 0.086524, -0.099743, -0.147543, 0.096516, -0.460143, 0.190604, -0.083213, -0.129918, -0.132345, -0.130772, 0.007636, 0.174242, -0.292348, 0.183149, -0.035547, -0.392006, 0.555066, -0.690035, 0.066566, -0.368241, -0.246443, -0.246443, -0.226328, 0.121344, 0.121344, 0.121344, 0.124178, 0.126686, 0.089339, 0.117673, 0.106917, 0.120952, 0.067653, 0.087984, 0.087984, 0.329742, 0.118615, 0.118615, 0.118615, 0.119391, 0.119391, 0.119391, 0.119391, 0.116844, 0.116844]"
S(C1=C(C#N)[C@@H](c2cc(OC)c(OC)cc2)CC(=O)N1)CC,"[-0.132645, 0.200863, -0.12442, 0.330286, -0.569805, 0.018869, 0.060709, -0.255825, 0.152212, -0.255766, -0.122438, 0.14422, -0.194643, -0.132671, -0.213005, -0.142571, -0.314658, 0.646352, -0.635606, -0.386487, -0.075781, -0.315668, 0.094013, 0.136897, 0.101139, 0.101139, 0.101139, 0.101139, 0.101139, 0.101139, 0.133822, 0.116344, 0.149772, 0.149772, 0.377866, 0.103133, 0.103133, 0.115631, 0.115631, 0.115631]"
[NH3+]C(c1ccc2ccccc2n1)c1ccccc1F,"[-0.463433, 0.098355, 0.216606, -0.192167, -0.06518, 0.022306, -0.133357, -0.098936, -0.075113, -0.173408, 0.200471, -0.408631, -0.098879, -0.107233, -0.117124, -0.050617, -0.229915, 0.26027, -0.156932, 0.39169, 0.383472, 0.414013, 0.130939, 0.143548, 0.126948, 0.118844, 0.114657, 0.114732, 0.12316, 0.12484, 0.117363, 0.116684, 0.152027]"
C[NH2+]C1(Cc2ccc(OC)c(OC)c2)CCCC1,"[-0.204075, -0.213998, 0.265431, -0.264536, 0.11752, -0.15133, -0.220076, 0.141805, -0.194791, -0.130147, 0.154447, -0.246161, -0.121534, -0.265584, -0.215637, -0.10681, -0.10681, -0.215637, 0.13464, 0.13464, 0.13464, 0.363007, 0.363007, 0.109241, 0.109241, 0.113088, 0.130406, 0.099648, 0.099648, 0.099648, 0.099648, 0.099648, 0.099648, 0.130537, 0.097276, 0.097276, 0.067121, 0.067121, 0.067121, 0.067121, 0.097276, 0.097276]"
COC(C)(C)CNS(=O)(=O)Cc1c(F)cccc1F,"[-0.117448, -0.358565, 0.365917, -0.433439, -0.433439, -0.052344, -0.521028, 1.256492, -0.663923, -0.663923, -0.341564, -0.128091, 0.275844, -0.145036, -0.258804, -0.019203, -0.258804, 0.275844, -0.145036, 0.092858, 0.092858, 0.092858, 0.128015, 0.128015, 0.128015, 0.128015, 0.128015, 0.128015, 0.07622, 0.07622, 0.343931, 0.192518, 0.192518, 0.155396, 0.127685, 0.155396]"
Cc1n[nH]c(=O)c(CNC(=O)C2CCCC[NH+]2C(C)C)c1C,"[-0.398085, 0.209195, -0.277669, -0.182865, 0.481396, -0.661542, -0.110242, 0.014651, -0.39133, 0.522742, -0.61766, -0.014724, -0.187502, -0.119287, -0.15791, -0.039911, -0.06893, 0.203598, -0.39589, -0.39589, 0.102609, -0.373915, 0.134787, 0.134787, 0.134787, 0.368347, 0.104631, 0.104631, 0.309123, 0.149953, 0.112735, 0.112735, 0.083402, 0.083402, 0.098695, 0.098695, 0.116267, 0.116267, 0.323909, 0.089062, 0.127487, 0.127487, 0.127487, 0.127487, 0.127487, 0.127487, 0.139343, 0.139343, 0.139343]"
C[NH+]1CCCC(C[NH3+])(c2ccc3c(c2)OCO3)C1,"[-0.241787, 0.044703, -0.036949, -0.14207, -0.207244, 0.068288, -0.01373, -0.421471, 0.033444, -0.172601, -0.192421, 0.15431, 0.164674, -0.246286, -0.279825, 0.225186, -0.278235, -0.122895, 0.143777, 0.143777, 0.143777, 0.34012, 0.104752, 0.104752, 0.093743, 0.093743, 0.111594, 0.111594, 0.113476, 0.113476, 0.389685, 0.389685, 0.389685, 0.133011, 0.143502, 0.147037, 0.090249, 0.090249, 0.136612, 0.136612]"
Cc1oncc1COc1ccccc1I,"[-0.412077, 0.263939, -0.087727, -0.320256, 0.021116, -0.116704, 0.067884, -0.249963, 0.231865, -0.223609, -0.062226, -0.12258, -0.105203, -0.058875, -0.08114, 0.151589, 0.151589, 0.151589, 0.13655, 0.09016, 0.09016, 0.134233, 0.117185, 0.115315, 0.117185]"
O=c1nc2n3c(Cl)cc(Cl)nc3ncc-2s1,"[-0.563289, 0.536241, -0.533064, 0.368632, -0.123633, 0.31788, 0.009355, -0.301132, 0.394296, -0.0444, -0.478643, 0.511675, -0.458565, 0.147886, -0.107863, -0.056688, 0.226858, 0.154454]"
Cc1nnc(SCC(=O)Nc2nccs2)n1-n1cccc1,"[-0.42205, 0.360834, -0.406713, -0.338682, 0.197562, 0.000761, -0.30424, 0.647713, -0.611173, -0.407645, 0.324203, -0.48431, 0.05146, -0.242248, 0.063282, -0.046106, 0.134518, -0.130448, -0.19047, -0.19047, -0.130448, 0.159069, 0.159069, 0.159069, 0.175397, 0.175397, 0.393286, 0.127944, 0.185942, 0.157303, 0.137445, 0.137445, 0.157303]"
N#CC1(C#N)C=C(C)NC(c2ccccc2)C1(C#N)C#N,"[-0.388884, 0.27663, 0.115665, 0.272351, -0.401055, -0.427902, 0.342361, -0.403133, -0.389074, 0.091971, 0.023392, -0.133968, -0.087132, -0.09566, -0.088788, -0.127407, -0.003101, 0.263609, -0.37167, 0.275103, -0.37752, 0.163824, 0.140759, 0.144537, 0.143242, 0.354275, 0.110938, 0.12428, 0.112072, 0.112513, 0.113603, 0.114172]"
O=C1O[C@H]2[C@]3(C(=CCC2)CC2(OCCO2)CC3)C1,"[-0.65461, 0.682097, -0.329718, 0.169767, 0.078212, 0.046915, -0.17435, -0.10843, -0.199906, -0.302677, 0.470406, -0.390567, 0.046267, 0.050045, -0.389143, -0.261366, -0.172778, -0.354877, 0.070743, 0.106826, 0.091134, 0.081462, 0.093582, 0.098265, 0.111625, 0.121399, 0.067903, 0.080653, 0.065902, 0.079628, 0.116138, 0.099991, 0.089763, 0.096233, 0.163863, 0.159604]"
O=C1CC(NS(=O)(=O)c2cccs2)c2ccsc21,"[-0.600905, 0.518899, -0.336418, 0.182308, -0.572494, 1.220479, -0.627037, -0.628466, -0.246223, -0.078864, -0.111882, -0.15371, 0.156052, 0.069447, -0.156723, -0.135565, 0.140288, -0.194922, 0.147567, 0.142834, 0.070537, 0.374462, 0.153661, 0.148122, 0.184926, 0.154119, 0.179512]"
Cn1ncc(-c2ccccc2)c1-c1noc(C[NH3+])n1,"[-0.256746, 0.228855, -0.379693, -0.055634, -0.039523, 0.076147, -0.144919, -0.095019, -0.100894, -0.095019, -0.144919, -0.022768, 0.305991, -0.262297, -0.086689, 0.390918, -0.076494, -0.418877, -0.46488, 0.131183, 0.131183, 0.131183, 0.149256, 0.112885, 0.108407, 0.104402, 0.108407, 0.112885, 0.171131, 0.171131, 0.403469, 0.403469, 0.403469]"
O=c1n(-c2ccccc2)n(C)c2c(=O)[nH]c3c(cccc3)c12,"[-0.590487, 0.480206, -0.109134, 0.16156, -0.17863, -0.078419, -0.112384, -0.078419, -0.17863, 0.028529, -0.252721, -0.012802, 0.532472, -0.660206, -0.368642, 0.203602, 0.007728, -0.119946, -0.111133, -0.072014, -0.201383, -0.131278, 0.126285, 0.114659, 0.110946, 0.114659, 0.126285, 0.123277, 0.123277, 0.123277, 0.394955, 0.112397, 0.114254, 0.112639, 0.145217]"
O=S(=O)(C1CC1)N1CCOCC1c1noc(-c2ccccc2)n1,"[-0.637947, 1.177929, -0.637947, -0.212009, -0.185915, -0.185915, -0.339185, -0.056736, 0.064642, -0.332435, 0.023727, 0.045508, 0.3089, -0.302108, -0.085577, 0.39205, -0.023683, -0.098008, -0.0938, -0.068592, -0.0938, -0.098008, -0.522493, 0.173579, 0.139131, 0.139131, 0.139131, 0.139131, 0.093657, 0.093657, 0.07005, 0.07005, 0.088082, 0.088082, 0.131449, 0.120356, 0.120037, 0.115482, 0.120037, 0.120356]"
O=c1oc2c(cc3c(c2)OC(C)(C)C[C@H]3OC(=O)C)cc1,"[-0.665173, 0.634083, -0.259713, 0.279731, -0.060675, -0.110157, -0.103691, 0.283703, -0.340152, -0.287379, 0.401969, -0.432832, -0.432832, -0.305687, 0.194421, -0.319407, 0.728099, -0.629905, -0.512696, 0.007494, -0.313488, 0.136636, 0.173983, 0.131961, 0.131961, 0.131961, 0.131961, 0.131961, 0.131961, 0.122585, 0.122585, 0.069648, 0.169203, 0.169203, 0.169203, 0.152122, 0.167356]"
[O-]C(=O)C1=C(C(C)(C)C)OC2N1C(=O)/C2=C/c1ccccc1,"[-0.793741, 0.712223, -0.827852, -0.128876, 0.139614, 0.222977, -0.376944, -0.382435, -0.382167, -0.261311, 0.245924, -0.327066, 0.532747, -0.524065, -0.167945, -0.032972, 0.086924, -0.129252, -0.093982, -0.0925, -0.095911, -0.138065, 0.112469, 0.109153, 0.118254, 0.116221, 0.11072, 0.113894, 0.112291, 0.114023, 0.118694, 0.090644, 0.140092, 0.101582, 0.112854, 0.110989, 0.113085, 0.11971]"
C[NH+]1CCC(OC(=O)C(C)(c2ccccc2)C2(O)CCCCC2)CC1,"[-0.242867, 0.024941, -0.031821, -0.222541, 0.199232, -0.279722, 0.602655, -0.586179, -0.055638, -0.368013, 0.070756, -0.139839, -0.095573, -0.106726, -0.095573, -0.139839, 0.330314, -0.623705, -0.232951, -0.112204, -0.131329, -0.112204, -0.232951, -0.222541, -0.031821, 0.141978, 0.141978, 0.141978, 0.341354, 0.118586, 0.118586, 0.116648, 0.116648, 0.061088, 0.115244, 0.115244, 0.115244, 0.109946, 0.107601, 0.104699, 0.107601, 0.109946, 0.407718, 0.087492, 0.087492, 0.071362, 0.071362, 0.069083, 0.069083, 0.071362, 0.071362, 0.087492, 0.087492, 0.116648, 0.116648, 0.118586, 0.118586]"
Cn1cc(S(=O)(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cn1,"[-0.270967, 0.257035, -0.02731, -0.262322, 1.250037, -0.624433, -0.619954, -0.550594, 0.253566, -0.173993, 0.197385, -0.495962, 0.027925, 0.150703, -0.167773, -0.081124, -0.108515, -0.075292, -0.177869, -0.173156, -0.100846, -0.117222, 0.042574, -0.366838, 0.136336, 0.154268, 0.141422, 0.187892, 0.352961, 0.122053, 0.114823, 0.108145, 0.111965, 0.132261, 0.096601, 0.096092, 0.074646, 0.074401, 0.074101, 0.076795, 0.160183]"
COCCNC(=O)C1N=c2ccccc2=C1Sc1ccc(C)cc1,"[-0.13102, -0.295979, 0.03272, 0.001131, -0.387157, 0.560999, -0.677939, -0.009912, -0.577257, 0.269186, -0.190117, -0.038891, -0.120448, -0.092953, -0.04414, 0.015801, -0.012874, 0.040946, -0.118926, -0.150198, 0.177593, -0.381453, -0.150198, -0.118926, 0.091739, 0.091739, 0.091739, 0.069019, 0.069019, 0.08626, 0.08626, 0.342742, 0.156541, 0.126748, 0.119167, 0.116938, 0.091548, 0.1222, 0.122486, 0.123726, 0.123726, 0.123726, 0.122486, 0.1222]"
O=c1[nH]c(N2CCCCC2)nc2nccc(C3CC3)c12,"[-0.628532, 0.596809, -0.445543, 0.515978, -0.153694, -0.006836, -0.14347, -0.120157, -0.143599, -0.028246, -0.655523, 0.419783, -0.531191, 0.165954, -0.240789, 0.17783, -0.052012, -0.236602, -0.216114, -0.251099, 0.362052, 0.084524, 0.084524, 0.085032, 0.085032, 0.070671, 0.070671, 0.085032, 0.085032, 0.084524, 0.084524, 0.100834, 0.132739, 0.102108, 0.114938, 0.114938, 0.114938, 0.114938]"
CC(C)(C)OC(=O)N1CCC2(CCc3c[nH]nc32)CC1,"[-0.431361, 0.453423, -0.431361, -0.431361, -0.353144, 0.696392, -0.682323, -0.245457, -0.01, -0.198748, 0.1073, -0.173528, -0.128626, -0.060575, -0.091766, -0.093412, -0.445094, 0.099397, -0.198748, -0.01, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.077111, 0.077111, 0.091085, 0.091085, 0.082551, 0.082551, 0.082411, 0.082411, 0.144042, 0.353596, 0.091085, 0.091085, 0.077111, 0.077111]"
Nc1ncccc1-c1nc(-c2ccccc2F)no1,"[-0.64619, 0.460961, -0.515673, 0.156912, -0.213285, -0.011652, -0.198438, 0.406433, -0.52225, 0.344494, -0.110715, -0.082907, -0.118638, -0.044933, -0.233867, 0.290055, -0.154773, -0.336848, -0.078249, 0.371005, 0.371005, 0.094784, 0.13124, 0.122912, 0.119551, 0.120159, 0.121503, 0.157405]"
CC(C)(C)OC(=O)NC1CCC[NH2+]C1c1ncco1,"[-0.433295, 0.458147, -0.433295, -0.433295, -0.385089, 0.749706, -0.656891, -0.505182, 0.141698, -0.179689, -0.156309, 0.00307, -0.213924, -0.00015, 0.326294, -0.45714, -0.04636, 0.00828, -0.168469, 0.124918, 0.124918, 0.124918, 0.124918, 0.124918, 0.124918, 0.124918, 0.124918, 0.124918, 0.35724, 0.074467, 0.102281, 0.102281, 0.099223, 0.099223, 0.10747, 0.10747, 0.37358, 0.37358, 0.149107, 0.151652, 0.160053]"
CCN(c1ccccc1)c1ccc(NC(=O)C(C)[NH3+])nc1,"[-0.350914, 0.027288, -0.229337, 0.173088, -0.171523, -0.08356, -0.103748, -0.08356, -0.171523, 0.131102, -0.141155, -0.206121, 0.369384, -0.429014, 0.526897, -0.589815, 0.102464, -0.391214, -0.488768, -0.454829, 0.023096, 0.112117, 0.112117, 0.112117, 0.070873, 0.070873, 0.124259, 0.107889, 0.107485, 0.107889, 0.124259, 0.133741, 0.129637, 0.359846, 0.139063, 0.135128, 0.135128, 0.135128, 0.410325, 0.410325, 0.410325, 0.093243]"
O=C1OC(c2ccccn2)C(C(=O)[O-])c2ccccc21,"[-0.638976, 0.61523, -0.320576, 0.14167, 0.195529, -0.17288, -0.014982, -0.152182, 0.11084, -0.432369, -0.224878, 0.720314, -0.784907, -0.821742, 0.113004, -0.144675, -0.047363, -0.106074, -0.063669, -0.142402, 0.086709, 0.12645, 0.119453, 0.131962, 0.093752, 0.120013, 0.12869, 0.120678, 0.122299, 0.121083]"
COc1cccc(N2C(=O)c3ccccc3NC23CCOCC3)c1,"[-0.128155, -0.247231, 0.280585, -0.242968, -0.045879, -0.213766, 0.212822, -0.272727, 0.534823, -0.676285, -0.177656, -0.071397, -0.147543, -0.053618, -0.213412, 0.256418, -0.478567, 0.369275, -0.279275, 0.079807, -0.356256, 0.079807, -0.279275, -0.297282, 0.106794, 0.106794, 0.106794, 0.129936, 0.115989, 0.125807, 0.109553, 0.108711, 0.11184, 0.134135, 0.322557, 0.111, 0.111, 0.071735, 0.071735, 0.071735, 0.071735, 0.111, 0.111, 0.157913]"
COC(CNc1ncnc2c1c(SC)nn2C)c1ccc(F)cc1,"[-0.134963, -0.286538, 0.129676, -0.039229, -0.32887, 0.443398, -0.544072, 0.300733, -0.549904, 0.289148, -0.258759, 0.131803, -0.027764, -0.347883, -0.398489, 0.146391, -0.24295, 0.003283, -0.100561, -0.23121, 0.294631, -0.172852, -0.23121, -0.100561, 0.095414, 0.095414, 0.095414, 0.063497, 0.088379, 0.088379, 0.274706, 0.089125, 0.149473, 0.149473, 0.149473, 0.130091, 0.130091, 0.130091, 0.117461, 0.146405, 0.146405, 0.117461]"
Clc1cc(S(=O)(=O)c2nc3c(c(C)n2)CCC3)ccc1,"[-0.127182, 0.164725, -0.14668, -0.084241, 1.043877, -0.622251, -0.622251, 0.225114, -0.457111, 0.300925, -0.054658, 0.337328, -0.412204, -0.410592, -0.152229, -0.108501, -0.206358, -0.087653, -0.056844, -0.119615, 0.155867, 0.143642, 0.143642, 0.143642, 0.099001, 0.099001, 0.081138, 0.081138, 0.11352, 0.11352, 0.137932, 0.136076, 0.148282]"
[NH3+]CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1,"[-0.438363, -0.019149, 0.080451, 0.079443, -0.1247, -0.111473, 0.756649, -0.252415, -0.247357, -0.256812, -0.09265, -0.117927, 0.768959, -0.25946, -0.255835, -0.249823, -0.122008, -0.204547, -0.125588, -0.2007, 0.392354, 0.403618, 0.396339, 0.110466, 0.111564, 0.142487, 0.142447, 0.141662, 0.099461, 0.097693, 0.080334, 0.079437, 0.098923, 0.096521]"
Cc1cc(-n2cccn2)ccc1-c1c(C#N)c(N)nc2c1COC2C,"[-0.376256, 0.147895, -0.245304, 0.154354, 0.152115, -0.068317, -0.231974, 0.017489, -0.39434, -0.173293, -0.106593, -0.028869, 0.096573, -0.202399, 0.349532, -0.546938, 0.455287, -0.647603, -0.500417, 0.215515, -0.120838, 0.04704, -0.370057, 0.194293, -0.398013, 0.124802, 0.124802, 0.124802, 0.144396, 0.16005, 0.151621, 0.130979, 0.114104, 0.129533, 0.388632, 0.388632, 0.077395, 0.077395, 0.067813, 0.125388, 0.125388, 0.125388]"
[PH](=O)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1,"[0.828812, -0.772285, -0.201665, -0.066128, -0.21206, 0.19248, -0.073767, -0.229041, -0.229041, -0.21206, -0.066128, -0.201665, -0.066128, -0.21206, 0.19248, -0.073767, -0.229041, -0.229041, -0.21206, -0.066128, -0.049846, 0.110914, 0.115066, 0.107018, 0.107018, 0.107018, 0.107018, 0.107018, 0.107018, 0.115066, 0.110914, 0.110914, 0.115066, 0.107018, 0.107018, 0.107018, 0.107018, 0.107018, 0.107018, 0.115066, 0.110914]"
Clc1ncc(CN2c3n(c(C)c(OCC)c3[N+]([O-])=O)CC2)cc1,"[-0.145521, 0.306833, -0.432286, 0.064424, 0.036704, -0.079841, -0.157537, 0.222552, -0.0617, 0.08901, -0.367538, 0.053093, -0.292386, 0.119922, -0.368622, -0.181735, 0.632818, -0.502859, -0.503761, -0.026646, -0.040533, -0.04897, -0.193102, 0.113845, 0.087243, 0.106776, 0.130825, 0.142928, 0.131617, 0.057283, 0.060728, 0.119366, 0.116724, 0.115839, 0.105528, 0.104358, 0.099282, 0.092968, 0.131114, 0.16126]"
COC1CCC2(CC1)NC(=O)C(O)(c1cc(C)ccc1C)C2=O,"[-0.131208, -0.340395, 0.201518, -0.191735, -0.183842, 0.165263, -0.183842, -0.191735, -0.433884, 0.509905, -0.657117, 0.103757, -0.549679, -0.045908, -0.200073, 0.159362, -0.37322, -0.153895, -0.153883, 0.126442, -0.377175, 0.377108, -0.414567, 0.09277, 0.09277, 0.09277, 0.039423, 0.09225, 0.09225, 0.100384, 0.100384, 0.100384, 0.100384, 0.09225, 0.09225, 0.376896, 0.439499, 0.112357, 0.118915, 0.118915, 0.118915, 0.110218, 0.111891, 0.114311, 0.114311, 0.114311]"
O=C([O-])c1ccc(CS(=O)(=O)c2cc(Cl)ccc2Cl)o1,"[-0.816004, 0.658927, -0.816307, 0.045208, -0.169265, -0.260277, 0.275761, -0.400387, 1.176597, -0.661706, -0.661706, -0.142893, -0.144477, 0.160184, -0.123417, -0.108894, -0.128434, 0.148086, -0.097835, -0.187059, 0.158863, 0.161607, 0.220376, 0.220376, 0.170699, 0.155262, 0.166716]"
Cc1cc(C(C)NC(=O)C(C)(C)[NH3+])c(C)n1C1CC1,"[-0.38553, 0.158873, -0.382589, -0.12354, 0.222769, -0.388154, -0.423804, 0.500609, -0.636847, 0.268799, -0.427981, -0.427981, -0.500096, 0.118897, -0.384615, -0.076085, 0.093902, -0.24887, -0.24887, 0.123624, 0.123624, 0.123624, 0.139191, 0.065299, 0.120656, 0.120656, 0.120656, 0.316511, 0.143354, 0.143354, 0.143354, 0.143354, 0.143354, 0.143354, 0.408346, 0.408346, 0.408346, 0.124393, 0.124393, 0.124393, 0.076846, 0.125522, 0.125522, 0.125522, 0.125522]"
N#Cc1ncn(C2OC(COS(N)(=O)=O)C(O)C2O)n1,"[-0.421106, 0.280053, 0.266443, -0.474652, 0.130523, 0.110078, 0.198915, -0.333943, 0.126461, 0.035746, -0.394652, 1.418381, -0.828355, -0.645846, -0.645846, 0.145052, -0.583524, 0.125723, -0.602503, -0.318605, 0.18304, 0.099035, 0.071995, 0.08653, 0.08653, 0.424718, 0.424718, 0.079047, 0.428252, 0.081564, 0.446228]"
COc1cccc(C)c1-c1nc(-c2ccc(C)nn2)no1,"[-0.1331, -0.212831, 0.260337, -0.251703, -0.03638, -0.202824, 0.180285, -0.381477, -0.219281, 0.43656, -0.520192, 0.294935, 0.144312, -0.078978, -0.121997, 0.314097, -0.412941, -0.290196, -0.241727, -0.280554, -0.078483, 0.110381, 0.110381, 0.110381, 0.138203, 0.117795, 0.118375, 0.127935, 0.127935, 0.127935, 0.153037, 0.161714, 0.14269, 0.14269, 0.14269]"
OCCN=c1cc(C(F)(F)C(F)F)oc2ccccc12,"[-0.648526, 0.103024, -0.01009, -0.456309, 0.283392, -0.286751, 0.127761, 0.363594, -0.198443, -0.198443, 0.301372, -0.195291, -0.195291, -0.179014, 0.245434, -0.204609, -0.054193, -0.114285, -0.08885, -0.085069, 0.445512, 0.051566, 0.051566, 0.075133, 0.075133, 0.16939, 0.118246, 0.150392, 0.120788, 0.116572, 0.116289]"
O(c1c(O)c(OC)cc(C(C#N)=C(C#N)C#N)c1)C,"[-0.205128, 0.154534, 0.118955, -0.505581, 0.176359, -0.219644, -0.131421, -0.285317, 0.056682, 0.100329, 0.281913, -0.377197, -0.000382, 0.303815, -0.394034, 0.28953, -0.387328, -0.273462, -0.129353, 0.453741, 0.109359, 0.116331, 0.11011, 0.153444, 0.153111, 0.107505, 0.116084, 0.107046]"
[O-][N+](=O)c1oc(/C=C/C(=O)c2c(OC(=O)C)cccc2)cc1,"[-0.431363, 0.564308, -0.431068, 0.168115, -0.182909, 0.273003, -0.080963, -0.197088, 0.470565, -0.522471, -0.13475, 0.249972, -0.308278, 0.731686, -0.62039, -0.510962, -0.20537, -0.047591, -0.107717, -0.086219, -0.190821, -0.15034, 0.150301, 0.14949, 0.174433, 0.174433, 0.174433, 0.154328, 0.121912, 0.120554, 0.131878, 0.192458, 0.206427]"
CS(=O)(=O)c1snnc1C1CCC[NH+](CC2CCC=CO2)C1,"[-0.564285, 1.233059, -0.641533, -0.641533, -0.286273, 0.294867, -0.184819, -0.135861, 0.188603, -0.053127, -0.158956, -0.146774, -0.049182, 0.003073, -0.124722, 0.194016, -0.201532, -0.088841, -0.264146, 0.040892, -0.249937, -0.074189, 0.223709, 0.223709, 0.223709, 0.107592, 0.093189, 0.093189, 0.102169, 0.102169, 0.116075, 0.116075, 0.332623, 0.136325, 0.136325, 0.072907, 0.098623, 0.098623, 0.083529, 0.083529, 0.117743, 0.100278, 0.124553, 0.124553]"
O=C([O-])CC1CCCc2c1cnn2-c1nccn1-c1ccccc1,"[-0.829278, 0.745994, -0.863994, -0.313895, 0.043421, -0.161548, -0.105503, -0.190475, 0.108711, -0.078525, -0.015479, -0.417376, 0.024669, 0.323724, -0.524454, -0.020533, -0.089231, -0.068973, 0.168883, -0.165361, -0.077848, -0.099622, -0.077848, -0.165361, 0.112458, 0.112458, 0.060551, 0.08239, 0.08239, 0.079292, 0.079292, 0.103346, 0.103346, 0.137552, 0.132174, 0.159599, 0.128259, 0.117298, 0.113941, 0.117298, 0.128259]"
Nc1cc(Br)cc(Br)c1C(=O)[O-],"[-0.661773, 0.33265, -0.289943, 0.157406, -0.139231, -0.26752, 0.139894, -0.123074, -0.245018, 0.716178, -0.812084, -0.802803, 0.350232, 0.350232, 0.151811, 0.143042]"
CC(=O)c1sc(Br)c(C(=O)[O-])c1N,"[-0.462845, 0.529884, -0.633205, -0.295957, 0.046932, 0.044349, -0.015173, -0.219418, 0.712965, -0.783342, -0.805233, 0.333765, -0.574018, 0.146602, 0.146602, 0.146602, 0.340745, 0.340745]"
O=C(C1CC1)N1CC2C[NH+](Cc3ccccc3)CC2C12CCOCC2,"[-0.693898, 0.532858, -0.146962, -0.20276, -0.20276, -0.22753, -0.04056, -0.033558, -0.062007, 0.005557, -0.099318, 0.063156, -0.149097, -0.090665, -0.098929, -0.090665, -0.149097, -0.06501, -0.095725, 0.234358, -0.257249, 0.08768, -0.348053, 0.08768, -0.257249, 0.101278, 0.121162, 0.121162, 0.121162, 0.121162, 0.090551, 0.090551, 0.098507, 0.121277, 0.121277, 0.32773, 0.129, 0.129, 0.124361, 0.108736, 0.109714, 0.108736, 0.124361, 0.130049, 0.130049, 0.10058, 0.107953, 0.107953, 0.059396, 0.059396, 0.059396, 0.059396, 0.107953, 0.107953]"
Cn1c(N)c(S(=O)(=O)Nc2ccc(F)cc2)c(=O)n(C)c1=O,"[-0.223623, -0.151972, 0.480015, -0.599024, -0.528365, 1.25463, -0.627128, -0.625047, -0.547514, 0.241062, -0.172751, -0.219992, 0.267097, -0.178318, -0.222996, -0.179604, 0.539491, -0.584666, -0.174752, -0.201616, 0.609429, -0.632962, 0.135211, 0.139603, 0.142009, 0.387792, 0.380092, 0.371748, 0.116403, 0.146114, 0.146831, 0.140162, 0.122577, 0.12439, 0.125674]"
N#Cc1ccc2nc(Cc3ccc(F)cc3)cn2c1,"[-0.516349, 0.328953, -0.02627, -0.097933, -0.183033, 0.302112, -0.59449, 0.237254, -0.223474, 0.089287, -0.119575, -0.233027, 0.290302, -0.174831, -0.233027, -0.119575, -0.209475, 0.072153, -0.005922, 0.144133, 0.160725, 0.113577, 0.113577, 0.116005, 0.146749, 0.146749, 0.116005, 0.173511, 0.185884]"
COc1ncccc1C(=O)N1CC(OC)C2OCCCC12,"[-0.121944, -0.22412, 0.39814, -0.470023, 0.122793, -0.175279, -0.032933, -0.200413, 0.531084, -0.660312, -0.172676, -0.083497, 0.129061, -0.31913, -0.125215, 0.083427, -0.35642, 0.063186, -0.165065, -0.175815, 0.077701, 0.100742, 0.102957, 0.117344, 0.096206, 0.129399, 0.137065, 0.096256, 0.095226, 0.073378, 0.107805, 0.089961, 0.09063, 0.069135, 0.07857, 0.057112, 0.082808, 0.097798, 0.091115, 0.089316, 0.074625]"
O=C([O-])c1cn2c3c(c(Cl)ccc3c1=O)CCC2,"[-0.82664, 0.73729, -0.825671, -0.27076, 0.035179, 0.006064, 0.123606, -0.021952, 0.117517, -0.116928, -0.167991, -0.071847, -0.116644, 0.416119, -0.670952, -0.156821, -0.144408, -0.04106, 0.15233, 0.138294, 0.118668, 0.095825, 0.095825, 0.097089, 0.097089, 0.100389, 0.100389]"
COC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1,"[-0.126316, -0.283677, 0.768107, -0.652642, -0.570963, 0.511807, 0.170952, -0.081512, -0.081512, -0.081512, -0.290027, 0.160453, -0.185666, -0.106283, -0.106283, -0.185666, 0.160453, -0.290027, 0.113163, 0.113163, 0.113163, 0.403129, 0.149765, 0.114083, 0.114083, 0.149765]"
Cc1cc(CC([NH3+])C(=O)[O-])c(Br)s1,"[-0.362946, 0.113309, -0.245926, 0.058984, -0.204608, 0.069077, -0.435759, 0.677196, -0.78886, -0.795134, -0.07455, -0.045588, 0.012418, 0.129415, 0.128808, 0.139645, 0.151417, 0.118303, 0.102586, 0.118103, 0.393372, 0.347694, 0.393044]"
O=C1c2[nH]c(=O)[nH]c(=O)c2CN1Cc1ccccc1,"[-0.608349, 0.453484, 0.135084, -0.363955, 0.726776, -0.692208, -0.474173, 0.59313, -0.639182, -0.187073, -0.053365, -0.119438, -0.061931, 0.068192, -0.147831, -0.093213, -0.104915, -0.093213, -0.147831, 0.40003, 0.404068, 0.123992, 0.123992, 0.104625, 0.104625, 0.110545, 0.109321, 0.108946, 0.109321, 0.110545]"
CCC(O)C[NH2+]C(C)c1oc2ccc(OC)cc2c1C,"[-0.318474, -0.174486, 0.235383, -0.62595, -0.099612, -0.215747, 0.142946, -0.394795, 0.102557, -0.211424, 0.171551, -0.167772, -0.2299, 0.249652, -0.257157, -0.130116, -0.256985, -0.027708, -0.010399, -0.33762, 0.10164, 0.10164, 0.10164, 0.094136, 0.094136, 0.054055, 0.435781, 0.124097, 0.124097, 0.349273, 0.349273, 0.12101, 0.135986, 0.135986, 0.135986, 0.14423, 0.127674, 0.105808, 0.105808, 0.105808, 0.136565, 0.123809, 0.123809, 0.123809]"
CN1C(=O)CC(COC(=O)c2ccsc2)C1c1cccc(Cl)c1,"[-0.204894, -0.141674, 0.546542, -0.688766, -0.31406, -0.029705, 0.028065, -0.270515, 0.617461, -0.61342, -0.091079, -0.125693, -0.188367, 0.149089, -0.182727, 0.042451, 0.072825, -0.148071, -0.059248, -0.175491, 0.167123, -0.151904, -0.221071, 0.115737, 0.115737, 0.115737, 0.140823, 0.140823, 0.087856, 0.089069, 0.089069, 0.137945, 0.174712, 0.174845, 0.087001, 0.114659, 0.11586, 0.138224, 0.145031]"
CC[NH+](CC)Cn1c(=O)oc2ccc(Cl)cc12,"[-0.360717, 0.00839, -0.05415, 0.011548, -0.361256, 0.049567, -0.204443, 0.674155, -0.588584, -0.255765, 0.169531, -0.153693, -0.160877, 0.157064, -0.134914, -0.238048, 0.096003, 0.127303, 0.127303, 0.127303, 0.110101, 0.110101, 0.33503, 0.110101, 0.110101, 0.127303, 0.127303, 0.127303, 0.162534, 0.162534, 0.162266, 0.142004, 0.177599]"
[S+](O)(c1c(C)cccc1)Cc1oc(C(=O)NC2CC2)cc1,"[0.681163, -0.522103, -0.142308, 0.178412, -0.40742, -0.153541, -0.037325, -0.099477, -0.082007, -0.350234, 0.256708, -0.18548, 0.077019, 0.519371, -0.711944, -0.385245, 0.13165, -0.249758, -0.264923, -0.161404, -0.230638, 0.498366, 0.13368, 0.137557, 0.140399, 0.126701, 0.119489, 0.128201, 0.141151, 0.222122, 0.222553, 0.357058, 0.074364, 0.12213, 0.131732, 0.125191, 0.120522, 0.159333, 0.178935]"
Cl[C@]1(Cc2ccccc2)C(=O)Nc2c(cccc2)C1=O,"[-0.103954, 0.013292, -0.214083, 0.098886, -0.14958, -0.104755, -0.108134, -0.104755, -0.14958, 0.545194, -0.606645, -0.404093, 0.242269, -0.16047, -0.056702, -0.126356, -0.033121, -0.198894, 0.408587, -0.467299, 0.120476, 0.120476, 0.108684, 0.107039, 0.104515, 0.107039, 0.108684, 0.399725, 0.115605, 0.119688, 0.121298, 0.146961]"
CCOC1CCC[NH+](CC(CC)(CC)C(=O)[O-])C1,"[-0.368509, 0.121661, -0.362902, 0.184315, -0.207325, -0.13951, -0.038443, -0.003131, -0.097866, -0.020331, -0.125967, -0.324159, -0.119617, -0.319846, 0.687867, -0.819838, -0.792663, -0.10938, 0.117621, 0.113614, 0.114072, 0.052027, 0.052959, 0.055856, 0.086274, 0.09943, 0.108062, 0.09181, 0.111108, 0.11808, 0.309533, 0.108625, 0.106986, 0.084808, 0.086104, 0.109695, 0.098947, 0.107487, 0.077588, 0.081488, 0.102773, 0.104831, 0.102706, 0.122825, 0.130338]"
O=C([O-])c1c(I)cccc1C(F)(F)F,"[-0.799553, 0.680131, -0.788011, -0.063624, 0.040427, -0.081105, -0.100363, -0.072893, -0.078839, -0.143788, 0.765943, -0.247871, -0.247871, -0.247871, 0.132488, 0.124294, 0.128504]"
CC1CCCCN1C(=O)c1cc(N)cc(C(=O)C2CCCC[NH+]2C)c1,"[-0.388806, 0.182183, -0.184731, -0.116704, -0.146358, -0.021689, -0.17635, 0.501047, -0.688053, -0.007067, -0.239054, 0.321657, -0.699939, -0.240466, -0.004985, 0.429343, -0.486777, 5.1e-05, -0.184093, -0.126298, -0.155484, -0.037818, 0.020264, -0.255032, -0.201449, 0.117096, 0.117096, 0.117096, 0.050584, 0.087481, 0.087481, 0.07217, 0.07217, 0.082625, 0.082625, 0.077809, 0.077809, 0.144179, 0.358816, 0.358816, 0.140573, 0.154569, 0.099341, 0.099341, 0.085667, 0.085667, 0.095215, 0.095215, 0.115493, 0.115493, 0.338005, 0.146101, 0.146101, 0.146101, 0.139873]"
Cn1cc(S(=O)(=O)NC(C)(C)C)c(Cl)n1,"[-0.268579, 0.263676, -0.038118, -0.313624, 1.25583, -0.640721, -0.640721, -0.61827, 0.426764, -0.420023, -0.420023, -0.420023, 0.228973, -0.03929, -0.408487, 0.143613, 0.143613, 0.143613, 0.192572, 0.333325, 0.121767, 0.121767, 0.121767, 0.121767, 0.121767, 0.121767, 0.121767, 0.121767, 0.121767]"
CC1CN(C(=O)C(CC#N)c2ccccc2)CC1[NH+]1CCOCC1,"[-0.366487, 0.015896, -0.048232, -0.144223, 0.507065, -0.654229, -0.127185, -0.200167, 0.403925, -0.562996, 0.065267, -0.144497, -0.083862, -0.1028, -0.083862, -0.144497, -0.079825, 0.081459, -0.043373, -0.090999, 0.035285, -0.337024, 0.035285, -0.090999, 0.115667, 0.115667, 0.115667, 0.090827, 0.079806, 0.079806, 0.122419, 0.157059, 0.157059, 0.113368, 0.107699, 0.108329, 0.107699, 0.113368, 0.103848, 0.103848, 0.124129, 0.333229, 0.136567, 0.136567, 0.091328, 0.091328, 0.091328, 0.091328, 0.136567, 0.136567]"
COC(=O)c1cnc(Cl)c(S(=O)(=O)N2CCOCC2)c1,"[-0.127735, -0.23991, 0.603468, -0.586133, -0.105236, 0.156591, -0.372293, 0.320415, -0.069457, -0.205087, 1.148418, -0.600474, -0.600474, -0.308958, -0.057258, 0.048324, -0.343431, 0.048324, -0.057258, 0.004887, 0.117002, 0.117002, 0.117002, 0.131574, 0.097339, 0.097339, 0.077968, 0.077968, 0.077968, 0.077968, 0.097339, 0.097339, 0.159467]"
o1c2c3c(n(C)c2c(OC)c1-c1[n-]nnn1)cccc3,"[-0.172705, 0.096437, -0.078592, 0.114683, 0.022136, -0.219729, -0.064346, 0.106704, -0.22678, -0.134036, 0.016983, 0.271055, -0.427922, -0.237562, -0.251564, -0.377362, -0.199387, -0.101608, -0.136951, -0.117828, 0.133288, 0.117016, 0.112188, 0.115315, 0.086031, 0.102588, 0.127041, 0.106905, 0.102854, 0.115143]"
CN(c1c(Cl)cnnc1[O-])C1CC[NH+](C)CC1,"[-0.219306, -0.184888, -0.008059, 0.079567, -0.104831, -0.057477, -0.260208, -0.512303, 0.465502, -0.732495, 0.108781, -0.211673, -0.029187, 0.026117, -0.243259, -0.029187, -0.211673, 0.101908, 0.101908, 0.101908, 0.11802, 0.053462, 0.106691, 0.106691, 0.114075, 0.114075, 0.341946, 0.140789, 0.140789, 0.140789, 0.114075, 0.114075, 0.106691, 0.106691]"
COc1ccc(N(C)C(=O)c2onc3c2CCCC3)cc1,"[-0.12907, -0.247021, 0.261898, -0.218393, -0.143494, 0.135155, -0.117698, -0.227501, 0.488428, -0.636941, 0.035692, -0.056225, -0.345919, 0.203247, -0.052712, -0.134815, -0.123333, -0.12009, -0.175669, -0.143494, -0.218393, 0.106674, 0.106674, 0.106674, 0.137168, 0.135087, 0.124087, 0.124087, 0.124087, 0.094479, 0.094479, 0.080213, 0.080213, 0.081222, 0.081222, 0.108863, 0.108863, 0.135087, 0.137168]"
Cc1cccc(N)c1S(=O)(=O)N1CCOCC1C,"[-0.39338, 0.201918, -0.224313, -0.029821, -0.245757, 0.348707, -0.647349, -0.340212, 1.169739, -0.637277, -0.656969, -0.33823, -0.054228, 0.061593, -0.345265, 0.017284, 0.152201, -0.387839, 0.120424, 0.12664, 0.126086, 0.117987, 0.115485, 0.14102, 0.371379, 0.340392, 0.075742, 0.098626, 0.083204, 0.061098, 0.090087, 0.060086, 0.066352, 0.121014, 0.119198, 0.114378]"
NC(=O)c1c(OC2CC2)ccnc1Br,"[-0.669534, 0.656488, -0.713053, -0.247158, 0.321802, -0.218529, 0.153473, -0.265315, -0.265315, -0.278747, 0.16592, -0.450152, 0.276503, -0.120027, 0.382173, 0.382173, 0.096679, 0.130999, 0.130999, 0.130999, 0.130999, 0.155493, 0.11313]"
Cc1cccc(N2CCN(CC(C)(C)C[NH3+])CC2)c1,"[-0.370404, 0.175508, -0.220739, -0.078982, -0.240995, 0.1883, -0.19573, -0.046062, -0.055016, -0.200597, -0.086848, 0.171011, -0.394398, -0.394398, -0.023128, -0.438951, -0.055016, -0.046062, -0.285596, 0.117255, 0.117255, 0.117255, 0.107575, 0.102426, 0.109047, 0.078568, 0.078568, 0.072594, 0.072594, 0.067863, 0.067863, 0.113591, 0.113591, 0.113591, 0.113591, 0.113591, 0.113591, 0.098214, 0.098214, 0.396917, 0.396917, 0.396917, 0.072594, 0.072594, 0.078568, 0.078568, 0.118187]"
C[C@@H]([NH+]=C(N)c1ccccc1)c1ccc(Cl)cc1,"[-0.392777, 0.16729, -0.367349, 0.491945, -0.607551, -0.029715, -0.118033, -0.086711, -0.088317, -0.085575, -0.120652, 0.030034, -0.11755, -0.160386, 0.154387, -0.152741, -0.158274, -0.115804, 0.127858, 0.127821, 0.118798, 0.068583, 0.364337, 0.41065, 0.404208, 0.126796, 0.118666, 0.116405, 0.118073, 0.129456, 0.118489, 0.139505, 0.135076, 0.133059]"
[O-]C(=O)[C@H]([C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H]([C@@]4(C)C=CC(=O)N[C@@H]4CC3)CC2)CC1)C,"[-0.869754, 0.718018, -0.830642, -0.096483, -0.04221, 0.129088, -0.374746, -0.041492, -0.034381, -0.043661, 0.09388, -0.379194, -0.03614, -0.281794, 0.605707, -0.75268, -0.444041, 0.127761, -0.175764, -0.152051, -0.151545, -0.177877, -0.159413, -0.158021, -0.337629, 0.069842, 0.049462, 0.114086, 0.113141, 0.104243, 0.055437, 0.059582, 0.055194, 0.11471, 0.120334, 0.114053, 0.113867, 0.146312, 0.36194, 0.040682, 0.088505, 0.088181, 0.075418, 0.079466, 0.074952, 0.075391, 0.07436, 0.071154, 0.073751, 0.0718, 0.071875, 0.070035, 0.106935, 0.104945, 0.105408]"
COCC(NC(=O)c1cc(C2CC2)nc2onc(C(C)C)c12)C(N)=O,"[-0.136999, -0.263406, 0.01322, 0.009997, -0.399091, 0.555671, -0.635293, 0.035998, -0.230497, 0.302156, -0.089677, -0.223423, -0.223423, -0.478261, 0.372733, -0.112161, -0.279888, 0.18543, 0.067118, -0.355575, -0.355575, -0.156513, 0.598108, -0.675071, -0.647437, 0.096354, 0.096354, 0.096354, 0.07759, 0.07759, 0.108372, 0.354643, 0.15514, 0.11137, 0.118306, 0.118306, 0.118306, 0.118306, 0.069611, 0.111284, 0.111284, 0.111284, 0.111284, 0.111284, 0.111284, 0.368779, 0.368779]"
CCCC(O)c1nc2ccccc2n1CCOCC,"[-0.326055, -0.063948, -0.20237, 0.180113, -0.6099, 0.255369, -0.583371, 0.152289, -0.166067, -0.118724, -0.10551, -0.183236, 0.089814, -0.086073, -0.062364, 0.032651, -0.335463, 0.113832, -0.367419, 0.098522, 0.097456, 0.101491, 0.063609, 0.068508, 0.094824, 0.094562, 0.079594, 0.421426, 0.123675, 0.108024, 0.109079, 0.128487, 0.104996, 0.11008, 0.067282, 0.064795, 0.054792, 0.053064, 0.112719, 0.11238, 0.117065]"
s1c(NC(=[NH+]C)N)nc(-c2nc(CNC(=O)C)ccc2)c1,"[0.08269, 0.326313, -0.423406, 0.623449, -0.33289, -0.175437, -0.673322, -0.426192, 0.154907, 0.213044, -0.430745, 0.239848, -0.054752, -0.406174, 0.663751, -0.742725, -0.484157, -0.198366, -0.017093, -0.177837, -0.267743, 0.398444, 0.307434, 0.120794, 0.13871, 0.11315, 0.40627, 0.415943, 0.105843, 0.099468, 0.340193, 0.156363, 0.153461, 0.166009, 0.134969, 0.122127, 0.13608, 0.191584]"
S(=O)(=O)(Nc1c([NH+]=C(N)N)cc(C([O-])=O)cc1CO)C,"[1.330104, -0.660916, -0.653957, -0.578281, 0.113184, 0.146773, -0.44314, 0.690334, -0.693052, -0.689365, -0.175698, -0.033583, 0.696045, -0.816008, -0.818446, -0.137206, 0.007572, 0.103598, -0.618697, -0.57799, 0.366936, 0.330185, 0.414751, 0.400183, 0.38268, 0.41304, 0.12566, 0.103362, 0.076731, 0.059256, 0.442361, 0.237716, 0.222084, 0.233785]"
Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl,"[-0.388145, 0.26322, -0.364827, -0.091007, 0.345357, -0.414886, 0.580165, -0.601346, -0.074153, -0.079391, -0.154162, 0.168149, -0.135229, -0.154162, -0.079391, -0.159209, -0.0309, 0.148275, 0.148275, 0.148275, 0.360136, 0.13894, 0.143537, 0.143537, 0.13894]"
O=C(NCc1cccc(-c2cccs2)c1)c1c[nH]c2nccn2c1=O,"[-0.686865, 0.588232, -0.383306, -0.005568, 0.079518, -0.151688, -0.081089, -0.143221, 0.077707, -0.010303, -0.173696, -0.117978, -0.200034, 0.040695, -0.188238, -0.320764, 0.123602, -0.278985, 0.443778, -0.566359, 0.009244, -0.111167, -0.122556, 0.52858, -0.622136, 0.349586, 0.089509, 0.089509, 0.118996, 0.108299, 0.109452, 0.133026, 0.128761, 0.160903, 0.120218, 0.170322, 0.400804, 0.141304, 0.151908]"
CC(C)([NH3+])c1cc(C#N)cc(Br)c1F,"[-0.436358, 0.374629, -0.436358, -0.514091, -0.078908, -0.11319, 0.04306, 0.324801, -0.498804, -0.115958, -0.006073, -0.059618, 0.230346, -0.122305, 0.144665, 0.144665, 0.144665, 0.144665, 0.144665, 0.144665, 0.402696, 0.402696, 0.402696, 0.156035, 0.176716]"
S1C2=[NH+]C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3)N2C(=O)CC1,"[0.046582, 0.336877, -0.306242, 0.283147, -0.216913, 0.51128, -0.562511, -0.333805, 0.25828, -0.392921, -0.392402, -0.272096, 0.096083, 0.0261, -0.128117, -0.090328, -0.089815, -0.084512, -0.136443, -0.195934, 0.588508, -0.481428, -0.284914, -0.135363, 0.395578, 0.126375, 0.139707, 0.117112, 0.119494, 0.11215, 0.106312, 0.12037, 0.118821, 0.138672, 0.137176, 0.102562, 0.11409, 0.112666, 0.10756, 0.109942, 0.112464, 0.166728, 0.176635, 0.141153, 0.181318]"
CCC1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCC1[NH3+],"[-0.323744, -0.117276, -0.069033, 0.672844, -0.781392, -0.7697, -0.044317, -0.222118, 0.690615, -0.673955, -0.356848, 0.455487, -0.431858, -0.431858, -0.431858, -0.013606, -0.212119, 0.164872, -0.473588, 0.107635, 0.107635, 0.107635, 0.083982, 0.083982, 0.075259, 0.075259, 0.125511, 0.125511, 0.125511, 0.125511, 0.125511, 0.125511, 0.125511, 0.125511, 0.125511, 0.08107, 0.08107, 0.104792, 0.104792, 0.083814, 0.380976, 0.380976, 0.380976]"
NC(=[NH2+])c1cnc2c(C(F)(F)F)cnn2c1C(F)(F)F,"[-0.613133, 0.556453, -0.618759, -0.105631, 0.126426, -0.336608, 0.293583, -0.335763, 0.809669, -0.261089, -0.246897, -0.260502, 0.079462, -0.309457, 0.142555, -0.007774, 0.744375, -0.227259, -0.226664, -0.227051, 0.433568, 0.410938, 0.421624, 0.42294, 0.156093, 0.1789]"
O=c1nc(NCCO)c(SCc2ccccc2)n[nH]1,"[-0.745343, 0.683503, -0.614768, 0.408073, -0.312789, -0.002674, 0.111561, -0.634618, 0.012138, -0.079188, -0.180665, 0.104323, -0.147207, -0.09687, -0.099249, -0.09687, -0.147207, -0.152259, -0.242942, 0.325757, 0.081795, 0.081795, 0.058651, 0.058651, 0.45051, 0.121183, 0.121183, 0.115487, 0.110296, 0.107539, 0.110296, 0.115487, 0.374427]"
S=c1[nH]c(CC(C)(C)C)nc2n(CC(C)C)c(=O)n(C)c(=O)c12,"[-0.630513, 0.359918, -0.32247, 0.487543, -0.317571, 0.28942, -0.393612, -0.393612, -0.393612, -0.459846, 0.386554, -0.165071, -0.054741, 0.102757, -0.363895, -0.363895, 0.610378, -0.599839, -0.193187, -0.200305, 0.553523, -0.589201, -0.285734, 0.358478, 0.136416, 0.136416, 0.113669, 0.113669, 0.113669, 0.113669, 0.113669, 0.113669, 0.113669, 0.113669, 0.113669, 0.098265, 0.098265, 0.051147, 0.108008, 0.108008, 0.108008, 0.108008, 0.108008, 0.108008, 0.128987, 0.128987, 0.128987]"
CN(C)c1cccc(F)c1C(=O)C1CC[NH+](C)CC1,"[-0.225067, -0.165283, -0.225067, 0.184833, -0.206506, -0.036192, -0.244873, 0.279521, -0.144405, -0.246676, 0.489522, -0.511418, -0.1091, -0.173284, -0.031702, 0.037103, -0.246992, -0.031702, -0.173284, 0.104676, 0.104676, 0.104676, 0.104676, 0.104676, 0.104676, 0.126393, 0.118154, 0.154014, 0.121876, 0.09972, 0.09972, 0.116848, 0.116848, 0.339429, 0.142128, 0.142128, 0.142128, 0.116848, 0.116848, 0.09972, 0.09972]"
O=C1N(N=CN(C)C)C(=O)[C@@H]2[C@@H]3c4c(cccc4)[C@@H](c4c3cccc4)[C@@H]12,"[-0.555973, 0.53325, -0.110577, -0.343204, 0.153008, -0.045162, -0.235409, -0.224934, 0.517327, -0.519279, -0.148037, -0.045007, 0.026626, 0.03007, -0.148823, -0.104324, -0.106853, -0.147327, -0.040777, 0.027859, 0.030069, -0.14546, -0.101632, -0.106038, -0.147115, -0.154944, 0.1076, 0.1142, 0.119744, 0.102589, 0.117174, 0.102045, 0.100587, 0.125528, 0.103505, 0.11788, 0.106806, 0.106327, 0.1165, 0.104376, 0.115624, 0.104703, 0.104252, 0.115777, 0.127447]"
CC1(C)OC(c2cc(Cl)cnc2F)OC1(C)C,"[-0.419838, 0.308365, -0.419838, -0.389077, 0.363788, -0.128895, -0.098457, 0.090777, -0.112801, 0.066606, -0.447128, 0.415689, -0.157618, -0.389077, 0.308365, -0.419838, -0.419838, 0.127936, 0.127936, 0.127936, 0.127936, 0.127936, 0.127936, 0.03845, 0.147212, 0.127925, 0.127936, 0.127936, 0.127936, 0.127936, 0.127936, 0.127936]"
[NH3+]C(c1nccs1)c1c2c(nc3ccccc13)CCCC2,"[-0.443595, 0.101455, 0.11956, -0.37817, 0.034913, -0.218753, 0.10047, -0.031286, 0.004167, 0.260832, -0.485735, 0.2182, -0.162208, -0.078835, -0.077458, -0.146819, -0.024759, -0.200824, -0.119305, -0.121527, -0.169735, 0.395978, 0.395978, 0.395978, 0.137872, 0.131751, 0.188407, 0.119047, 0.11538, 0.117892, 0.107846, 0.099295, 0.099295, 0.077774, 0.077774, 0.078021, 0.078021, 0.101552, 0.101552]"
N#CC(C[NH+]1CCOCC1)c1ccc(Cl)cc1Cl,"[-0.513958, 0.328035, -0.066431, -0.095532, 0.036464, -0.09676, 0.034867, -0.337142, 0.034867, -0.09676, 0.003989, -0.095796, -0.158995, 0.178674, -0.124253, -0.223883, 0.120751, -0.077767, 0.182756, 0.135325, 0.135325, 0.330921, 0.136998, 0.136998, 0.091076, 0.091076, 0.091076, 0.091076, 0.136998, 0.136998, 0.143928, 0.142505, 0.16658]"
[O]N[CH]C(=O)Nc1c(=O)n(-c2ccccc2)n(C)c1,"[-0.570072, 0.225952, -0.178335, 0.540676, -0.625882, -0.350038, 0.042831, 0.438343, -0.584322, -0.123779, 0.183108, -0.187909, -0.08005, -0.115818, -0.08005, -0.187909, 0.008992, -0.247432, -0.111431, 0.324322, 0.191514, 0.369728, 0.120163, 0.113477, 0.109527, 0.113477, 0.120163, 0.123871, 0.123871, 0.123871, 0.169141]"
CNc1nc2c(OC)c(OC)c(OC)c(Cl)c2s1,"[-0.170288, -0.31649, 0.330834, -0.500145, 0.104859, 0.096525, -0.200274, -0.121831, 0.04298, -0.245431, -0.126004, 0.092199, -0.246728, -0.125159, 0.003317, -0.091644, -0.088031, -0.02718, 0.107947, 0.107947, 0.107947, 0.35418, 0.100594, 0.100594, 0.100594, 0.101821, 0.101821, 0.101821, 0.101076, 0.101076, 0.101076]"
Cc1c(C#N)c(O)n(C(C)C)c(=O)c1C(=O)c1ccco1,"[-0.388288, 0.237404, -0.262262, 0.337648, -0.519566, 0.452625, -0.444486, -0.187112, 0.235573, -0.395126, -0.395126, 0.51324, -0.614213, -0.295221, 0.431697, -0.553175, 0.046433, -0.145697, -0.200257, 0.076885, -0.142697, 0.147183, 0.147183, 0.147183, 0.475617, 0.071312, 0.121976, 0.121976, 0.121976, 0.121976, 0.121976, 0.121976, 0.171608, 0.16672, 0.153064]"
CCCC12C[NH2+]CC(CCC)(C[NH+](CC(C)C)C1)C2O,"[-0.321941, -0.074425, -0.189655, 0.045332, -0.060086, -0.176315, -0.060086, 0.045332, -0.189655, -0.074425, -0.321941, -0.108927, 0.001259, -0.077429, 0.103321, -0.366522, -0.366522, -0.108927, 0.124319, -0.558947, 0.099839, 0.099839, 0.099839, 0.069557, 0.069557, 0.087891, 0.087891, 0.120864, 0.120864, 0.358397, 0.358397, 0.120864, 0.120864, 0.087891, 0.087891, 0.069557, 0.069557, 0.099839, 0.099839, 0.099839, 0.12531, 0.12531, 0.318858, 0.121178, 0.121178, 0.067398, 0.109061, 0.109061, 0.109061, 0.109061, 0.109061, 0.109061, 0.12531, 0.12531, 0.088881, 0.434063]"
CCOC(=O)C1=NS(=O)(=O)c2ccccc2N1,"[-0.365123, 0.128077, -0.254742, 0.547088, -0.540008, 0.335896, -0.576441, 1.233609, -0.640948, -0.640948, -0.21192, -0.064435, -0.097174, -0.042662, -0.180691, 0.253312, -0.336829, 0.122167, 0.122167, 0.122167, 0.082112, 0.082112, 0.13901, 0.129985, 0.125077, 0.166518, 0.362622]"
Cc1cn2c(=O)c3ccccc3nc2n2c(=O)c3ccccc3nc12,"[-0.355914, 0.016981, -0.00916, -0.142114, 0.521405, -0.589632, -0.149404, -0.071238, -0.101392, -0.047336, -0.169102, 0.249088, -0.486877, 0.458776, -0.212543, 0.543739, -0.567625, -0.142376, -0.072261, -0.101392, -0.046362, -0.168908, 0.239466, -0.470646, 0.337023, 0.130337, 0.130337, 0.130337, 0.152506, 0.11967, 0.122446, 0.12206, 0.135042, 0.11967, 0.122446, 0.12206, 0.130894]"
S=C1N(CC(=O)OCC)NC2(N1)CCCCCCC2,"[-0.720709, 0.385886, -0.020826, -0.209761, 0.617479, -0.567335, -0.290901, 0.125975, -0.366167, -0.432769, 0.371685, -0.384286, -0.227567, -0.122762, -0.133969, -0.133449, -0.133969, -0.122762, -0.227567, 0.150872, 0.150872, 0.07204, 0.07204, 0.120259, 0.120259, 0.120259, 0.282763, 0.387826, 0.102012, 0.102012, 0.07224, 0.07224, 0.070238, 0.070238, 0.069315, 0.069315, 0.070238, 0.070238, 0.07224, 0.07224, 0.102012, 0.102012]"
Cc1cccc(-c2ncnc(N(C)C)c2NC(=O)c2cccs2)c1,"[-0.374327, 0.169383, -0.165706, -0.083086, -0.145717, 0.032333, 0.209076, -0.534352, 0.290162, -0.495428, 0.299344, -0.010373, -0.225832, -0.221467, 0.006524, -0.408789, 0.5658, -0.65359, -0.148702, -0.112827, -0.110269, -0.171214, 0.115651, -0.194605, 0.118398, 0.118398, 0.118398, 0.110634, 0.106362, 0.110893, 0.088667, 0.113389, 0.113389, 0.113389, 0.113389, 0.113389, 0.113389, 0.339499, 0.145544, 0.13123, 0.169446, 0.130204]"
O=C(Nc1ccc(C(=[NH2+])N)cc1)c1[nH]nc(-c2ccccc2)c1O,"[-0.610998, 0.570423, -0.407923, 0.263074, -0.189169, -0.098443, -0.069269, 0.552913, -0.6265, -0.644637, -0.094086, -0.187277, -0.114682, -0.083519, -0.353219, 0.00865, 0.059297, -0.131837, -0.088833, -0.103393, -0.088357, -0.147658, 0.172705, -0.494248, 0.360058, 0.147945, 0.131046, 0.418945, 0.398232, 0.411191, 0.421784, 0.130254, 0.131552, 0.366435, 0.107036, 0.108634, 0.108272, 0.110163, 0.116121, 0.439317]"
CC1CC(=O)C(CC(=O)[O-])C(C)N1C(=O)OC(C)(C)C,"[-0.397039, 0.209514, -0.326486, 0.520373, -0.548685, -0.134082, -0.299927, 0.74168, -0.811978, -0.859881, 0.160106, -0.392583, -0.348753, 0.713118, -0.666516, -0.336034, 0.458324, -0.434128, -0.434128, -0.434128, 0.118661, 0.118661, 0.118661, 0.049412, 0.13733, 0.13733, 0.108296, 0.11838, 0.11838, 0.067577, 0.126868, 0.126868, 0.126868, 0.127549, 0.127549, 0.127549, 0.127549, 0.127549, 0.127549, 0.127549, 0.127549, 0.127549]"
[O-][N+](=O)c1c(Oc2cc3oc(=O)cc(C)c3cc2)nccc1,"[-0.437905, 0.625473, -0.426821, -0.087919, 0.414166, -0.241125, 0.28856, -0.312516, 0.285225, -0.261135, 0.644038, -0.65915, -0.371756, 0.249566, -0.388247, -0.098424, -0.063708, -0.217595, -0.426521, 0.169282, -0.16105, -0.032851, 0.19425, 0.175489, 0.143547, 0.143547, 0.143547, 0.12901, 0.156474, 0.117995, 0.149815, 0.156739]"
P([O-])([O-])(=O)[C@H]1O[C@H](CO)[C@H](n2c3ncnc(N)c3nc2)C=C1,"[1.310213, -1.009644, -1.009644, -1.039855, -0.046542, -0.279112, 0.095616, 0.051436, -0.547708, 0.077862, -0.086894, 0.253409, -0.491769, 0.273296, -0.533428, 0.444857, -0.627212, -0.057568, -0.422247, 0.123084, -0.211435, -0.105324, 0.052865, 0.060794, 0.066457, 0.066457, 0.345166, 0.086079, 0.082206, 0.359766, 0.359766, 0.127635, 0.115685, 0.115733]"
Cc1nc(C(=O)N(Cc2ccccc2)C(CO)C2CC2)no1,"[-0.464566, 0.520823, -0.526877, 0.227752, 0.464377, -0.594522, -0.158445, -0.075512, 0.072511, -0.142591, -0.091429, -0.103295, -0.091429, -0.142591, 0.067159, 0.077185, -0.615569, -0.060652, -0.235284, -0.235284, -0.272608, -0.090932, 0.177234, 0.177234, 0.177234, 0.105451, 0.105451, 0.10657, 0.107847, 0.107962, 0.107847, 0.10657, 0.076575, 0.06678, 0.06678, 0.418669, 0.095404, 0.117042, 0.117042, 0.117042, 0.117042]"
Cc1cc(C)c(C2(CC(=O)[O-])CNC(=O)NC2)c(C)c1,"[-0.366878, 0.164384, -0.248854, 0.122166, -0.375509, -0.095027, 0.110321, -0.337038, 0.742489, -0.798429, -0.848761, -0.018363, -0.462879, 0.695139, -0.830357, -0.462879, -0.018363, 0.122166, -0.375509, -0.248854, 0.11595, 0.11595, 0.11595, 0.112651, 0.117452, 0.117452, 0.117452, 0.106393, 0.106393, 0.075966, 0.075966, 0.368258, 0.368258, 0.075966, 0.075966, 0.117452, 0.117452, 0.117452, 0.112651]"
O=C(Nc1ncccc1O)c1nc(Br)cs1,"[-0.605891, 0.56218, -0.399352, 0.296681, -0.433489, 0.060556, -0.13002, -0.189188, 0.210699, -0.504024, 0.021675, -0.372868, 0.224282, -0.076889, -0.232729, 0.189409, 0.298086, 0.091351, 0.129403, 0.161998, 0.472124, 0.226005]"
Cn1cc(C(=O)NC(C)(c2ccccc2)c2ccccc2)ccc1=O,"[-0.236158, 0.016385, 0.026949, -0.148555, 0.561438, -0.649804, -0.448178, 0.256965, -0.414177, 0.023382, -0.136683, -0.092686, -0.108508, -0.092686, -0.136683, 0.023382, -0.136683, -0.092686, -0.108508, -0.092686, -0.136683, -0.016141, -0.274517, 0.50135, -0.702615, 0.131289, 0.131289, 0.131289, 0.151764, 0.331687, 0.125811, 0.125811, 0.125811, 0.107942, 0.106124, 0.105576, 0.106124, 0.107942, 0.107942, 0.106124, 0.105576, 0.106124, 0.107942, 0.139006, 0.153611]"
CC(C)(C)OC(=O)N1CCC2[NH2+]Cc3sccc3C2C1,"[-0.430521, 0.45374, -0.430521, -0.430521, -0.355137, 0.69785, -0.670542, -0.241388, -0.015838, -0.210193, 0.117173, -0.20373, -0.016241, -0.061724, 0.060632, -0.189446, -0.165119, 0.00656, -0.069589, -0.040002, 0.125358, 0.125358, 0.125358, 0.125358, 0.125358, 0.125358, 0.125358, 0.125358, 0.125358, 0.08805, 0.08805, 0.109022, 0.109022, 0.097501, 0.368188, 0.368188, 0.126982, 0.126982, 0.165121, 0.14265, 0.099055, 0.088761, 0.088761]"
COc1ccc(C([NH3+])(C(=O)[O-])C(C)C)cc1OC,"[-0.134755, -0.190506, 0.145393, -0.217607, -0.137697, 0.032305, 0.088057, -0.471202, 0.644921, -0.750533, -0.786545, 0.070353, -0.365058, -0.365058, -0.263021, 0.166968, -0.225345, -0.124331, 0.101407, 0.101407, 0.101407, 0.13417, 0.108795, 0.38894, 0.38894, 0.38894, 0.062963, 0.110561, 0.110561, 0.110561, 0.110561, 0.110561, 0.110561, 0.139105, 0.101407, 0.101407, 0.101407]"
CN1CN(c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O,"[-0.211247, -0.104549, 0.062353, -0.245748, 0.196652, -0.214262, -0.077787, -0.154128, -0.077787, -0.214262, 0.12697, -0.213561, -0.006082, -0.211558, 0.688884, -0.694138, -0.364084, 0.452891, -0.429929, -0.429929, -0.429929, -0.006082, -0.213561, 0.459946, -0.618687, 0.118426, 0.118426, 0.118426, 0.079589, 0.079589, 0.11246, 0.107995, 0.104449, 0.107995, 0.11246, 0.109747, 0.109747, 0.07708, 0.07708, 0.124721, 0.124721, 0.124721, 0.124721, 0.124721, 0.124721, 0.124721, 0.124721, 0.124721, 0.07708, 0.07708, 0.109747, 0.109747]"
COC(=O)c1c(C)n[nH]c1NC(=O)C1C(C(=O)[O-])C1(C)C,"[-0.136739, -0.230437, 0.625243, -0.620679, -0.367956, 0.288913, -0.392101, -0.43007, -0.16484, 0.357719, -0.426673, 0.606578, -0.582469, -0.247404, -0.244267, 0.740635, -0.848857, -0.819952, 0.24807, -0.384875, -0.384875, 0.111088, 0.111088, 0.111088, 0.133679, 0.133679, 0.133679, 0.357848, 0.345289, 0.145125, 0.120141, 0.118721, 0.118721, 0.118721, 0.118721, 0.118721, 0.118721]"
N#Cc1c(Nc2ccccc2)sc2c(=O)cc(O)[nH]c12,"[-0.546654, 0.360761, -0.227895, 0.20709, -0.317862, 0.215157, -0.191991, -0.075949, -0.107431, -0.079324, -0.183968, 0.057443, -0.239375, 0.468921, -0.721825, -0.496067, 0.519304, -0.534238, -0.343821, 0.222817, 0.363403, 0.130194, 0.115253, 0.112027, 0.113975, 0.134947, 0.186289, 0.483653, 0.375168]"
P([O-])([O-])(=O)O[C@@H]1C=C(C([O-])=O)C[C@@H](OC(C([O-])=O)=C)[C@@H]1O,"[1.567941, -1.035635, -1.040693, -1.033708, -0.48057, 0.186828, -0.17666, -0.060622, 0.659935, -0.778771, -0.776905, -0.183843, 0.133563, -0.251589, 0.202606, 0.602897, -0.759347, -0.724246, -0.538231, 0.147558, -0.510439, 0.019214, 0.105692, 0.054974, 0.067554, 0.062686, 0.109137, 0.12506, -0.012912, 0.318523]"
COCC(=O)N=c1sccn1Cc1ccccc1Cl,"[-0.13073, -0.293459, -0.079636, 0.589504, -0.61639, -0.606321, 0.314814, 0.053885, -0.22436, -0.020727, -0.047416, -0.049228, 0.011674, -0.127672, -0.098729, -0.077501, -0.161622, 0.101542, -0.115322, 0.096168, 0.096168, 0.096168, 0.10942, 0.10942, 0.194558, 0.153396, 0.112792, 0.112792, 0.124655, 0.114193, 0.119927, 0.138038]"
S=C(N[NH+]=C(c1ncccc1)C)NNC(=S)Nc1ccccc1,"[-0.569511, 0.43512, -0.246258, -0.089065, 0.401946, 0.134719, -0.388096, 0.114882, -0.127989, -0.017211, -0.155298, -0.469329, -0.388606, -0.16744, 0.425019, -0.638146, -0.299919, 0.195112, -0.201268, -0.079559, -0.134885, -0.07788, -0.202719, 0.376479, 0.383099, 0.102975, 0.137652, 0.129906, 0.160598, 0.227453, 0.188494, 0.16976, 0.38452, 0.371642, 0.343112, 0.124902, 0.108599, 0.104981, 0.109206, 0.123006]"
NC(=O)OCC(CO)(c1ccccc1)c1ccccc1,"[-0.751588, 0.807496, -0.734047, -0.32795, 0.016088, -0.007566, 0.081782, -0.610801, 0.057419, -0.147724, -0.09326, -0.110356, -0.09326, -0.147724, 0.057419, -0.147724, -0.09326, -0.110356, -0.09326, -0.147724, 0.401186, 0.401186, 0.091363, 0.091363, 0.064074, 0.064074, 0.418277, 0.108205, 0.105694, 0.104637, 0.105694, 0.108205, 0.108205, 0.105694, 0.104637, 0.105694, 0.108205]"
CCC[NH2+]C(C)(C(N)=O)c1cc2cc(Br)ccc2o1,"[-0.323201, -0.102855, 0.003, -0.252361, 0.116682, -0.418554, 0.590724, -0.671611, -0.65036, 0.141617, -0.256033, 0.032912, -0.17352, 0.096434, -0.146613, -0.1321, -0.17164, 0.197771, -0.19031, 0.106208, 0.106208, 0.106208, 0.088403, 0.088403, 0.101837, 0.101837, 0.360411, 0.360411, 0.154901, 0.154901, 0.154901, 0.401139, 0.401139, 0.188376, 0.148232, 0.133553, 0.15295]"
C#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,"[-0.361302, -0.004935, -0.060355, 0.278754, -0.145462, -0.298276, 0.261544, 0.048749, -0.083265, -0.111214, 0.765239, -0.251367, -0.251367, -0.251367, -0.070722, -0.111214, 0.765239, -0.251367, -0.251367, -0.251367, -0.083265, -0.339773, 0.282742, 0.173434, 0.173434, 0.136529, 0.155793, 0.136529]"
s1c(-c2cc3c(cc2)N2[C@@H](CO3)[C@H](CNC(=O)C)OC2=O)ccc1,"[0.044812, -0.007918, 0.079179, -0.244239, 0.183538, 0.087115, -0.159304, -0.147534, -0.241069, 0.047247, -0.00565, -0.254432, 0.132206, -0.04981, -0.414721, 0.663178, -0.753216, -0.490725, -0.327423, 0.698301, -0.641348, -0.171101, -0.122818, -0.198534, 0.137513, 0.131855, 0.116337, 0.105659, 0.104924, 0.104924, 0.096692, 0.111484, 0.111484, 0.365649, 0.161622, 0.161622, 0.161622, 0.132131, 0.13057, 0.160177]"
NC(=O)CSc1nc2ccccc2n1C(=O)Oc1ccccc1,"[-0.668266, 0.673028, -0.730473, -0.303722, 0.01097, 0.28261, -0.461003, 0.156917, -0.163386, -0.098335, -0.098601, -0.170763, 0.113732, -0.208569, 0.722101, -0.575943, -0.273708, 0.251461, -0.202647, -0.071282, -0.113072, -0.071282, -0.202647, 0.368773, 0.368773, 0.170585, 0.170585, 0.13528, 0.110273, 0.114978, 0.126726, 0.147972, 0.114045, 0.112874, 0.114045, 0.147972]"
O=C(c1ccccc1)N1CCN(c2c[nH]c(=O)[nH]c2=O)CC1,"[-0.691453, 0.506614, -0.042225, -0.123283, -0.088231, -0.092938, -0.088231, -0.123283, -0.152425, -0.039383, -0.052144, -0.197515, -0.079959, 0.02787, -0.371772, 0.713415, -0.729832, -0.467658, 0.541495, -0.635526, -0.052144, -0.039383, 0.123266, 0.11243, 0.110721, 0.11243, 0.123266, 0.093514, 0.093514, 0.087198, 0.087198, 0.165847, 0.407244, 0.399937, 0.087198, 0.087198, 0.093514, 0.093514]"
Fc1nc(N2CCCC2)ccc1I,"[-0.169597, 0.439008, -0.565255, 0.362779, -0.107811, -0.022736, -0.133172, -0.133707, -0.013349, -0.263427, -0.019824, -0.172785, -0.075397, 0.076871, 0.067381, 0.08449, 0.079123, 0.078504, 0.08612, 0.066777, 0.063804, 0.134648, 0.137555]"
CS(=O)(=O)Nc1c(OC2CC2)ccnc1C(=O)[O-],"[-0.565038, 1.335467, -0.662493, -0.662493, -0.537482, 0.099899, 0.221067, -0.25001, 0.164013, -0.269436, -0.269436, -0.25081, 0.116171, -0.436469, 0.033935, 0.673637, -0.761886, -0.808222, 0.212646, 0.212646, 0.212646, 0.335604, 0.081608, 0.130922, 0.130922, 0.130922, 0.130922, 0.154182, 0.096566]"
[O-]C(=O)c1cc(OC)c(C(/C=C/C=C(C)C)C)cc1,"[-0.827324, 0.723877, -0.827459, -0.038251, -0.27623, 0.216629, -0.22669, -0.129338, -0.033888, 0.054313, -0.138878, -0.113716, -0.233232, 0.193624, -0.383853, -0.374697, -0.355262, -0.115696, -0.172831, 0.134834, 0.101987, 0.102917, 0.110245, 0.064297, 0.096628, 0.098895, 0.101831, 0.115347, 0.114712, 0.114827, 0.118413, 0.117776, 0.118342, 0.109943, 0.109005, 0.107763, 0.104544, 0.116594]"
O=S1(=O)c2cccc3cccc(c23)N1CC(O)c1ccccc1,"[-0.607577, 1.175062, -0.607577, -0.142233, -0.05447, -0.095339, -0.142068, 0.093482, -0.142068, -0.066723, -0.184455, 0.155037, -0.042761, -0.297585, -0.05483, 0.205605, -0.609812, 0.020423, -0.140311, -0.096277, -0.109022, -0.096277, -0.140311, 0.141697, 0.127863, 0.123549, 0.123549, 0.117502, 0.12335, 0.110552, 0.110552, 0.046277, 0.428419, 0.106287, 0.105599, 0.103, 0.105599, 0.106287]"
CC(=O)Nc1sc(F)cc1C(=O)c1ccccc1Cl,"[-0.506385, 0.690582, -0.653628, -0.385828, 0.203295, 0.024591, 0.205751, -0.105086, -0.281604, -0.159561, 0.437361, -0.526929, -0.086159, -0.095328, -0.095467, -0.066717, -0.155821, 0.125169, -0.112991, 0.174636, 0.174636, 0.174636, 0.346135, 0.170907, 0.126288, 0.116183, 0.12187, 0.139461]"
COc1ccc(NC(=O)CC(C)(C)n2cccc2)cc1,"[-0.125174, -0.259884, 0.242614, -0.218529, -0.176381, 0.216242, -0.43588, 0.60743, -0.592391, -0.356449, 0.332849, -0.412938, -0.412938, -0.019225, -0.111615, -0.25004, -0.25004, -0.111615, -0.176381, -0.218529, 0.104011, 0.104011, 0.104011, 0.131794, 0.1252, 0.3672, 0.139463, 0.139463, 0.121378, 0.121378, 0.121378, 0.121378, 0.121378, 0.121378, 0.130172, 0.134059, 0.134059, 0.130172, 0.1252, 0.131794]"
Cc1cccc(OCCn2nnc(C#N)c2C(C)C)c1,"[-0.37239, 0.184927, -0.209469, -0.066528, -0.262056, 0.271855, -0.265122, 0.045392, -0.091076, 0.126008, -0.124148, -0.284361, 0.014882, 0.318356, -0.478126, 0.092681, 0.078688, -0.359117, -0.359117, -0.294972, 0.118867, 0.118867, 0.118867, 0.108342, 0.109439, 0.129737, 0.077635, 0.077635, 0.127281, 0.127281, 0.084358, 0.116967, 0.116967, 0.116967, 0.116967, 0.116967, 0.116967, 0.133577]"
CC(C)(C)C(=O)c1c(C#N)c(N)nc(N2CCOCC2)c1C#N,"[-0.371949, 0.162869, -0.371982, -0.387108, 0.415685, -0.463172, 0.035793, -0.185225, 0.328955, -0.498612, 0.478262, -0.607479, -0.490768, 0.349507, -0.157262, -0.06865, 0.03805, -0.347353, 0.044206, -0.08301, -0.17973, 0.322997, -0.511298, 0.118255, 0.118255, 0.118255, 0.118255, 0.118255, 0.118255, 0.118255, 0.118255, 0.118255, 0.389811, 0.389811, 0.098939, 0.098939, 0.0769, 0.0769, 0.0769, 0.0769, 0.098939, 0.098939]"
S1(=O)(=O)[C@H]2N(C(=O)[C@@H]2OC)C(C([O-])=O)=C(CF)C1,"[1.160579, -0.655172, -0.645623, -0.129975, -0.142626, 0.479826, -0.515389, 0.054226, -0.252377, -0.136226, -0.017882, 0.682083, -0.785175, -0.786665, -0.004252, 0.074229, -0.196225, -0.354758, 0.176989, 0.118219, 0.116413, 0.10333, 0.094065, 0.082914, 0.079221, 0.191646, 0.208604]"
CCOC1COCC1n1ccnc1-c1cc(C#CCO)cs1,"[-0.365045, 0.119727, -0.35607, 0.120823, 0.002196, -0.327465, 0.006419, 0.037696, -0.037387, -0.108583, -0.027687, -0.541057, 0.261081, -0.074635, -0.173486, 0.134334, -0.135471, -0.142984, 0.170785, -0.629986, -0.216284, 0.115483, 0.115001, 0.115001, 0.115001, 0.054921, 0.054921, 0.079734, 0.07843, 0.07843, 0.078765, 0.078765, 0.091437, 0.153086, 0.128522, 0.156329, 0.08355, 0.08355, 0.439472, 0.182681]"
N#CC1(C[NH+]2CCCC(CNC(=O)c3ccccc3)C2)CC1,"[-0.512872, 0.309085, 0.084351, -0.120189, 0.035795, -0.056142, -0.151361, -0.154281, -0.014859, 0.006216, -0.388975, 0.559529, -0.692218, -0.05007, -0.124533, -0.089928, -0.09787, -0.089928, -0.124533, -0.091999, -0.230831, -0.230831, 0.151248, 0.151248, 0.339972, 0.112863, 0.112863, 0.093802, 0.093802, 0.080133, 0.080133, 0.079696, 0.083389, 0.083389, 0.35043, 0.119431, 0.112321, 0.109898, 0.112321, 0.119431, 0.120739, 0.120739, 0.149649, 0.149649, 0.149649, 0.149649]"
COCCNc1cc(NCC2CCC[NH2+]C2)ncn1,"[-0.132309, -0.31165, 0.046656, 0.000874, -0.393483, 0.444194, -0.450724, 0.458081, -0.385783, 0.001445, -0.028881, -0.170347, -0.154256, -0.005306, -0.184638, -0.030427, -0.584219, 0.302639, -0.617417, 0.093666, 0.093666, 0.093666, 0.067007, 0.067007, 0.073928, 0.073928, 0.326366, 0.160739, 0.343349, 0.062821, 0.062821, 0.079945, 0.089524, 0.089524, 0.093356, 0.093356, 0.101023, 0.101023, 0.368117, 0.368117, 0.105638, 0.105638, 0.081319]"
CC1C(O)Oc2cc3c(cc2C1c1ccccc1O)OCO3,"[-0.350937, -0.050706, 0.399058, -0.637783, -0.334874, 0.222601, -0.322837, 0.175789, 0.129664, -0.22084, -0.070166, -0.033304, -0.040632, -0.110301, -0.152526, -0.084375, -0.259293, 0.286515, -0.546161, -0.289144, 0.228714, -0.279169, 0.108902, 0.108902, 0.108902, 0.080794, 0.027051, 0.455081, 0.164745, 0.140243, 0.068041, 0.103171, 0.10441, 0.105811, 0.137045, 0.456699, 0.085455, 0.085455]"
CCC(C)C(C)NC(=O)NCCc1cc(F)cc2c1OCOC2,"[-0.325948, -0.106147, 0.017448, -0.357718, 0.196403, -0.39423, -0.501618, 0.694677, -0.752113, -0.502152, 0.047739, -0.178593, 0.046798, -0.290326, 0.286854, -0.173099, -0.276806, -0.028079, 0.138821, -0.297855, 0.217911, -0.342584, 0.045324, 0.100341, 0.100341, 0.100341, 0.063864, 0.063864, 0.047896, 0.105294, 0.105294, 0.105294, 0.045767, 0.11312, 0.11312, 0.11312, 0.355823, 0.343562, 0.064005, 0.064005, 0.095941, 0.095941, 0.148242, 0.155209, 0.078997, 0.078997, 0.088458, 0.088458]"
O(c1c(/C(n2cncc2)=C(/C[NH+](C)C)C)cccc1)CC(C)C,"[-0.24213, 0.239646, -0.08893, 0.072738, -0.027294, 0.11581, -0.530514, -0.04098, -0.093942, 0.056568, -0.101273, 0.124468, -0.254979, -0.253566, -0.372687, -0.104009, -0.143987, -0.062505, -0.233933, 0.025671, 0.090999, -0.362591, -0.363688, 0.140017, 0.1265, 0.161342, 0.113008, 0.136286, 0.321145, 0.155455, 0.140513, 0.143302, 0.145079, 0.147267, 0.131169, 0.130197, 0.126238, 0.135851, 0.113944, 0.107525, 0.110994, 0.133341, 0.078005, 0.070319, 0.055667, 0.10153, 0.106995, 0.108286, 0.096493, 0.107388, 0.107251]"
Cc1oncc1C(=O)N1CCC2C1CC(=O)N2c1cncnc1,"[-0.424141, 0.336099, -0.076254, -0.296152, 0.040189, -0.244144, 0.536767, -0.662574, -0.183369, -0.019688, -0.200826, 0.085515, 0.119683, -0.342786, 0.575363, -0.605679, -0.193728, 0.122866, 0.064977, -0.405469, 0.247532, -0.405469, 0.064977, 0.158178, 0.158178, 0.158178, 0.174055, 0.090007, 0.090007, 0.108423, 0.108423, 0.090794, 0.083898, 0.157317, 0.157317, 0.116176, 0.099187, 0.116176]"
O=C1N(c2cc(O)ccc2)[C@H](C)Nc2c1cc(N1CCCC1)cc2,"[-0.662022, 0.532598, -0.249914, 0.220752, -0.314251, 0.352072, -0.566781, -0.266045, -0.054261, -0.226167, 0.320059, -0.416498, -0.477284, 0.217968, -0.158616, -0.191065, 0.140102, -0.213304, -0.015987, -0.131038, -0.131038, -0.015987, -0.158983, -0.192267, 0.148826, 0.463299, 0.142793, 0.112723, 0.126044, 0.025153, 0.129468, 0.129468, 0.129468, 0.350324, 0.105107, 0.059481, 0.059481, 0.076717, 0.076717, 0.076717, 0.076717, 0.059481, 0.059481, 0.119202, 0.131288]"
CCN(CC)c1c(C)c(C(=O)OC)nn1-c1ccccc1,"[-0.360619, 0.034079, -0.202937, 0.034079, -0.360619, 0.132916, -0.011422, -0.344444, -0.041814, 0.594314, -0.628483, -0.217841, -0.132328, -0.391143, 0.100812, 0.142757, -0.159487, -0.081962, -0.097673, -0.081962, -0.159487, 0.109771, 0.109771, 0.109771, 0.066255, 0.066255, 0.066255, 0.066255, 0.109771, 0.109771, 0.109771, 0.122046, 0.122046, 0.122046, 0.115217, 0.115217, 0.115217, 0.12841, 0.114981, 0.111046, 0.114981, 0.12841]"
O=C1NN=C2C(Br)=CC(Br)=CC12,"[-0.611107, 0.570226, -0.252313, -0.279024, 0.161941, 0.052332, -0.092215, -0.157682, 0.101025, -0.120401, -0.127576, -0.149407, 0.382049, 0.163648, 0.141907, 0.216598]"
N=c1oc(-c2ccccc2)nn1Cc1ccccc1,"[-0.825582, 0.569124, -0.282306, 0.360251, -0.012424, -0.104552, -0.093796, -0.077607, -0.093796, -0.104552, -0.42066, -0.063053, -0.078175, 0.067467, -0.138323, -0.094644, -0.103987, -0.094644, -0.138323, 0.397602, 0.118662, 0.118297, 0.113633, 0.118297, 0.118662, 0.105973, 0.105973, 0.104339, 0.107923, 0.10796, 0.107923, 0.104339]"
Br[C@H](C(=O)Nc1ccc(OC)cc1)CC,"[-0.158894, -0.04192, 0.561875, -0.687216, -0.431723, 0.177777, -0.146153, -0.218232, 0.261436, -0.249272, -0.125482, -0.218232, -0.146153, -0.091962, -0.324672, 0.118335, 0.380054, 0.130303, 0.132834, 0.105666, 0.105666, 0.105666, 0.132834, 0.130303, 0.089585, 0.089585, 0.105998, 0.105998, 0.105998]"
CCC=CCC(=O)N1CCC2(CC1)c1ccccc1[C@@H]([NH3+])[C@@H]2O,"[-0.325481, -0.072959, -0.110084, -0.112898, -0.267751, 0.54411, -0.678386, -0.163841, -0.026979, -0.202338, 0.047583, -0.202338, -0.026979, 0.020355, -0.141659, -0.092306, -0.10131, -0.135181, -0.020472, 0.102052, -0.479518, 0.166152, -0.610841, 0.100242, 0.100242, 0.100242, 0.074523, 0.074523, 0.098638, 0.093349, 0.125655, 0.125655, 0.085877, 0.085877, 0.095652, 0.095652, 0.095652, 0.095652, 0.085877, 0.085877, 0.113936, 0.109648, 0.106689, 0.124766, 0.103723, 0.404676, 0.404676, 0.404676, 0.067064, 0.432031]"
S(=O)(=O)(c1ccccc1)C1(CCC[NH+]2CCC(C)CC2)CCC1,"[1.055691, -0.66766, -0.667266, -0.113377, -0.079183, -0.08437, -0.057656, -0.084286, -0.079019, 0.012871, -0.16316, -0.146635, -0.042606, -0.018569, -0.033521, -0.188882, 0.079355, -0.363693, -0.183376, -0.038763, -0.183781, -0.124002, -0.183502, 0.128836, 0.126911, 0.122747, 0.126799, 0.128364, 0.092626, 0.095993, 0.103067, 0.091895, 0.11932, 0.112317, 0.332268, 0.110953, 0.112865, 0.088648, 0.09867, 0.056984, 0.106304, 0.105154, 0.107622, 0.099918, 0.084467, 0.113136, 0.110023, 0.092845, 0.108981, 0.086917, 0.087819, 0.091481, 0.11146]"
CC(C)NC(O)=CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,"[-0.391146, 0.265466, -0.391146, -0.529379, 0.420706, -0.57948, -0.47589, 0.078787, -0.184067, -0.032369, -0.128504, 0.4835, -0.67912, 0.067108, -0.304719, 0.016725, -0.146417, -0.141127, -0.110858, -0.205479, 0.170548, -0.306167, -0.032369, -0.184067, 0.111328, 0.111328, 0.111328, 0.04738, 0.111328, 0.111328, 0.111328, 0.30954, 0.449606, 0.125808, 0.063644, 0.088847, 0.088847, 0.08303, 0.08303, 0.151583, 0.113489, 0.101661, 0.102382, 0.129443, 0.369449, 0.08303, 0.08303, 0.088847, 0.088847]"
FC(F)(F)COC(=O)C[C@H]1[C@H](C/C=C/CC)C(=O)CC1,"[-0.255002, 0.775611, -0.255002, -0.255002, -0.163989, -0.276222, 0.671184, -0.58312, -0.333976, 0.026898, -0.133056, -0.127304, -0.138083, -0.119887, -0.07006, -0.326142, 0.538598, -0.572744, -0.276086, -0.154315, 0.156724, 0.156724, 0.148895, 0.148895, 0.059698, 0.102445, 0.092541, 0.092541, 0.089707, 0.09614, 0.071735, 0.071735, 0.099829, 0.099829, 0.099829, 0.133914, 0.133914, 0.086302, 0.086302]"
Clc1cc2c([nH]c(C(=O)N)c2P([O-])(=O)c2ccccc2)cc1,"[-0.176434, 0.136857, -0.164826, 0.04802, 0.167897, -0.317213, 0.076627, 0.565571, -0.611642, -0.659804, -0.296261, 1.052589, -0.777944, -0.781615, -0.135028, -0.071372, -0.108768, -0.105872, -0.109042, -0.070266, -0.184846, -0.171752, 0.122864, 0.302262, 0.311695, 0.341696, 0.09218, 0.074505, 0.072159, 0.07526, 0.105216, 0.098554, 0.09873]"
Cc1oncc1C(=O)N1CCC(O)(C[NH+]2CCOCC2)C(C)(C)C1,"[-0.421162, 0.304749, -0.077991, -0.299585, 0.038294, -0.234464, 0.536054, -0.676285, -0.143689, -0.001492, -0.251912, 0.282343, -0.593588, -0.167749, 0.022152, -0.097151, 0.034159, -0.339648, 0.034159, -0.097151, 0.126122, -0.387151, -0.387151, -0.08489, 0.157699, 0.157699, 0.157699, 0.183445, 0.083918, 0.083918, 0.125933, 0.125933, 0.427087, 0.134631, 0.134631, 0.293747, 0.136469, 0.136469, 0.090958, 0.090958, 0.090958, 0.090958, 0.136469, 0.136469, 0.120591, 0.120591, 0.120591, 0.120591, 0.120591, 0.120591, 0.091717, 0.091717]"
C[N@H+]1CC[C@H](c2ccc(C3(C(N)=[NH2+])CC3)cc2)CC1,"[-0.248586, 0.031449, -0.037218, -0.191542, -0.01026, 0.077968, -0.141272, -0.142878, 0.044932, -0.01907, 0.544765, -0.624792, -0.625928, -0.22781, -0.232026, -0.137154, -0.151402, -0.189196, -0.036326, 0.142103, 0.142103, 0.142103, 0.339473, 0.11377, 0.11377, 0.104172, 0.104172, 0.06713, 0.113173, 0.119833, 0.407564, 0.407564, 0.407264, 0.407264, 0.128998, 0.128998, 0.128998, 0.128998, 0.119833, 0.113173, 0.104172, 0.104172, 0.11377, 0.11377]"
[NH+](=C(Nc1n(-c2ccccc2)nc(-c2ccccc2)c1)C)C,"[-0.275994, 0.527553, -0.402148, 0.253059, 0.073188, 0.143728, -0.172203, -0.077048, -0.100325, -0.077494, -0.168285, -0.397221, 0.170023, 0.038739, -0.132146, -0.093494, -0.099433, -0.095948, -0.134576, -0.34272, -0.479582, -0.180468, 0.37369, 0.390309, 0.130765, 0.117332, 0.114066, 0.116821, 0.135599, 0.107933, 0.110896, 0.105617, 0.110432, 0.116529, 0.183503, 0.190675, 0.184654, 0.166515, 0.136796, 0.114611, 0.116051]"
CC1C(=O)N(C)c2ccc(C([NH3+])COc3ccccc3)cc21,"[-0.335156, -0.081819, 0.511989, -0.640137, -0.095307, -0.206267, 0.120684, -0.179244, -0.135285, 0.004675, 0.135167, -0.471639, 0.000375, -0.266419, 0.264092, -0.25021, -0.070132, -0.14279, -0.074207, -0.227786, -0.168265, -0.000683, 0.114676, 0.124164, 0.118219, 0.126952, 0.122755, 0.119423, 0.120094, 0.128329, 0.135008, 0.105589, 0.403391, 0.402708, 0.38937, 0.095138, 0.087228, 0.132866, 0.109497, 0.103159, 0.107945, 0.133091, 0.128764]"
COc1cccc2c1OCC(c1nc(C(C)(C)NC(C)=O)no1)=C2,"[-0.127887, -0.233136, 0.152602, -0.205704, -0.100374, -0.14432, -0.017816, 0.13231, -0.250371, 0.051894, -0.069537, 0.378316, -0.501048, 0.28631, 0.316481, -0.413634, -0.420449, -0.468156, 0.689163, -0.490404, -0.743457, -0.303358, -0.083854, -0.075686, 0.115553, 0.105169, 0.104954, 0.136434, 0.116216, 0.122859, 0.104479, 0.081701, 0.133869, 0.134105, 0.128456, 0.133231, 0.131886, 0.138626, 0.328226, 0.170408, 0.155595, 0.161358, 0.138989]"
CCc1nc(CC)c2c(=O)n(-n3cnnc3)ccc2c1C(=O)OC,"[-0.310802, -0.153889, 0.278354, -0.378241, 0.299809, -0.150185, -0.316737, -0.195982, 0.483819, -0.583142, -0.013235, 0.074897, 0.092164, -0.337091, -0.337091, 0.092164, 0.015788, -0.23039, 0.153498, -0.233351, 0.624441, -0.589012, -0.246615, -0.130853, 0.101201, 0.101201, 0.101201, 0.101822, 0.101822, 0.103451, 0.103451, 0.101201, 0.101201, 0.101201, 0.197028, 0.197028, 0.182792, 0.143756, 0.117776, 0.117776, 0.117776]"
Oc1cc(Cl)cnc1I,"[-0.490238, 0.287495, -0.218516, 0.127428, -0.107982, 0.013809, -0.328517, 0.051355, -0.07778, 0.441963, 0.180194, 0.120789]"
CC(C)(C)[NH+]1CN2C(=O)N3C[NH+](C(C)(C)C)CN4C(=O)N(C1)C2C34,"[-0.438961, 0.379692, -0.438961, -0.438961, -0.116755, 0.074879, -0.269697, 0.608234, -0.604155, -0.269697, 0.074879, -0.116755, 0.379692, -0.438961, -0.438961, -0.438961, 0.074879, -0.269697, 0.608234, -0.604155, -0.269697, 0.074879, 0.143542, 0.143542, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.341639, 0.130551, 0.130551, 0.130551, 0.130551, 0.341639, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.144485, 0.130551, 0.130551, 0.130551, 0.130551, 0.131754, 0.131754]"
O=C(OC)C(/C(=C(OC)\C=C\c1cc2c(cc1)OCO2)C)=C/OC,"[-0.663046, 0.597731, -0.246978, -0.124421, -0.240533, 0.038705, 0.151275, -0.285845, -0.119149, -0.200362, -0.121759, 0.090123, -0.256574, 0.160816, 0.159664, -0.20289, -0.147864, -0.281439, 0.227806, -0.282504, -0.362565, 0.134644, -0.138006, -0.149549, 0.110936, 0.110936, 0.110936, 0.096678, 0.096678, 0.096678, 0.11135, 0.110942, 0.151895, 0.144201, 0.116415, 0.08886, 0.08886, 0.120106, 0.120106, 0.120106, 0.120439, 0.115532, 0.115532, 0.115532]"
COC(=O)c1cc2c(nc1SCC(=O)CC#N)CCC2,"[-0.126358, -0.245794, 0.620161, -0.5969, -0.167096, -0.090838, 0.02063, 0.251166, -0.405941, 0.195467, -0.058821, -0.292393, 0.572823, -0.511964, -0.349779, 0.412284, -0.548141, -0.200294, -0.107998, -0.155447, 0.11611, 0.11611, 0.11611, 0.147023, 0.152305, 0.152305, 0.224803, 0.224803, 0.102541, 0.102541, 0.075959, 0.075959, 0.089331, 0.089331]"
CCn1nccc1C(=O)N=c1sc2cccc(OC)c2n1C,"[-0.351733, -0.001141, 0.184794, -0.398892, -0.000217, -0.226702, -0.025327, 0.555209, -0.59774, -0.56522, 0.319711, 0.001093, -0.008625, -0.160962, -0.068717, -0.24132, 0.198921, -0.187221, -0.135275, 0.017923, -0.002149, -0.203769, 0.115922, 0.115922, 0.115922, 0.089506, 0.089506, 0.134833, 0.151691, 0.130963, 0.12049, 0.135865, 0.108823, 0.108823, 0.108823, 0.123424, 0.123424, 0.123424]"
O=C1NN=C(c2c(OC)ccnc2)C1=NNc1c(OC)cccc1,"[-0.638243, 0.493622, -0.258801, -0.329179, 0.130212, -0.114535, 0.285596, -0.205374, -0.13585, -0.278148, 0.138111, -0.464064, 0.093153, -0.079437, -0.06329, -0.083481, 0.063677, 0.18603, -0.207396, -0.131604, -0.2308, -0.069923, -0.117716, -0.155597, 0.380949, 0.117588, 0.112684, 0.112515, 0.148935, 0.096167, 0.093768, 0.287516, 0.116967, 0.10703, 0.10692, 0.137697, 0.115019, 0.11556, 0.123725]"
CC1CCCC(N2C(=O)c3ccccc3S2(=O)=O)C1C,"[-0.360775, 0.045114, -0.155304, -0.109171, -0.186271, 0.142945, -0.36474, 0.515049, -0.546767, -0.060698, -0.06529, -0.059159, -0.068522, -0.062693, -0.125584, 1.165122, -0.577844, -0.577844, -0.004535, -0.362736, 0.103095, 0.103095, 0.103095, 0.045743, 0.069181, 0.069181, 0.069374, 0.069374, 0.087078, 0.087078, 0.069924, 0.130805, 0.13071, 0.134854, 0.155908, 0.062747, 0.109487, 0.109487, 0.109487]"
CN(C)C(=O)Cc1cccc(C(=O)c2ccccc2)c1N,"[-0.227713, -0.052027, -0.227713, 0.519438, -0.690895, -0.29996, -0.003501, -0.101118, -0.153623, -0.083869, -0.177469, 0.430942, -0.556248, -0.02795, -0.123702, -0.090515, -0.101887, -0.090515, -0.123702, 0.266182, -0.624014, 0.114162, 0.114162, 0.114162, 0.114162, 0.114162, 0.114162, 0.134802, 0.134802, 0.120208, 0.111852, 0.101454, 0.116259, 0.111389, 0.110616, 0.111389, 0.116259, 0.342929, 0.342929]"
O1[C@H](n2c3ncnc(N)c3nc2N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]1CO,"[-0.351724, 0.24715, -0.203767, 0.281249, -0.434057, 0.275842, -0.573263, 0.44904, -0.622718, -0.027782, -0.510896, 0.419926, -0.305343, 0.43006, -0.163005, 0.11792, -0.598195, 0.143526, -0.632314, 0.093676, 0.059776, -0.600385, 0.076953, 0.094664, 0.382816, 0.388849, 0.087359, 0.452013, 0.081514, 0.333856, 0.072848, 0.081824, 0.063821, 0.388764]"
[NH3+]CC(=O)NC(CC1=CN=C2C=CC=CC12)C(=O)[O-],"[-0.422774, -0.103557, 0.57726, -0.692147, -0.405472, 0.029563, -0.193933, 0.049681, -0.04676, -0.503477, 0.281105, -0.207285, -0.04234, -0.139049, -0.072866, -0.0998, 0.665478, -0.7954, -0.798655, 0.401734, 0.401734, 0.401734, 0.144912, 0.144912, 0.361982, 0.081872, 0.1063, 0.1063, 0.116576, 0.130657, 0.117487, 0.115017, 0.110033, 0.179179]"
N#CCCN(c1ccccc1)c1ccc(CO)cc1,"[-0.56494, 0.406639, -0.205276, -0.013892, -0.240214, 0.171705, -0.173186, -0.080372, -0.107589, -0.080372, -0.173186, 0.182984, -0.198658, -0.131745, 0.028653, 0.097782, -0.631363, -0.131745, -0.198658, 0.150035, 0.150035, 0.085611, 0.085611, 0.123928, 0.108646, 0.109122, 0.108646, 0.123928, 0.115942, 0.108659, 0.055581, 0.055581, 0.437508, 0.108659, 0.115942]"
O=C1CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)c2ncccc2N1,"[-0.654385, 0.59984, -0.174727, -0.180036, 0.539867, -0.618899, -0.036474, -0.194614, 0.068557, -0.101668, 0.09121, 0.17245, -0.220947, -0.251587, 0.017409, 0.018738, -0.243951, 0.244803, -0.42127, 0.084599, -0.131109, -0.126932, 0.128586, -0.39804, 0.144788, 0.144788, 0.152485, 0.15878, 0.099419, 0.099419, 0.102464, 0.102464, 0.096113, 0.133623, 0.153879, 0.400353]"
CC1CC(C[NH3+])(CCO)CC(C)N1C(=O)OC(C)(C)C,"[-0.394504, 0.196059, -0.245092, 0.125005, -0.027317, -0.438301, -0.234521, 0.122594, -0.594066, -0.245092, 0.196059, -0.394504, -0.300366, 0.695864, -0.673161, -0.352317, 0.449516, -0.429725, -0.429725, -0.429725, 0.116308, 0.116308, 0.116308, 0.051108, 0.097506, 0.097506, 0.104145, 0.104145, 0.377659, 0.377659, 0.377659, 0.097959, 0.097959, 0.055168, 0.055168, 0.446989, 0.097506, 0.097506, 0.051108, 0.116308, 0.116308, 0.116308, 0.124302, 0.124302, 0.124302, 0.124302, 0.124302, 0.124302, 0.124302, 0.124302, 0.124302]"
O=C1N(C)c2c(cccc2)/C1=C1/Nc2c(cccc2)C1,"[-0.669531, 0.478033, -0.101572, -0.200182, 0.115395, 0.005124, -0.147737, -0.139629, -0.107776, -0.203298, -0.295932, 0.301608, -0.313826, 0.176172, 0.024562, -0.137183, -0.130137, -0.093585, -0.202658, -0.241931, 0.111787, 0.113419, 0.11487, 0.108471, 0.104377, 0.104891, 0.123282, 0.342297, 0.119149, 0.10621, 0.107534, 0.135174, 0.146141, 0.146479]"
CCN(c1ccccc1)C(C)c1nc(CC(=O)[O-])cs1,"[-0.346626, 0.024382, -0.265743, 0.192148, -0.171679, -0.089903, -0.116797, -0.089903, -0.171679, 0.106098, -0.376604, 0.172281, -0.504886, 0.265491, -0.337584, 0.757355, -0.833238, -0.848217, -0.288672, 0.070131, 0.106436, 0.106436, 0.106436, 0.058812, 0.058812, 0.117413, 0.105432, 0.105462, 0.105432, 0.117413, 0.063221, 0.121548, 0.121548, 0.121548, 0.127109, 0.127109, 0.183477]"
CCCCC1(C)CN(C(CC)C(=O)[O-])c2ccc(C)cc2N1,"[-0.330178, -0.070393, -0.121314, -0.212061, 0.290014, -0.411272, -0.109355, -0.171216, -0.01559, -0.120995, -0.317338, 0.682357, -0.775123, -0.849394, 0.074146, -0.222958, -0.22535, 0.134646, -0.366084, -0.29385, 0.153273, -0.48208, 0.094683, 0.097806, 0.096677, 0.063627, 0.063381, 0.075686, 0.071903, 0.0849, 0.075269, 0.122527, 0.118451, 0.107723, 0.091394, 0.07088, 0.076073, 0.074461, 0.078018, 0.099921, 0.104044, 0.100503, 0.114757, 0.112462, 0.112006, 0.113549, 0.114177, 0.128695, 0.296543]"
CCCn1c(CC(=O)[O-])cc(=O)n2nc(CC)cc12,"[-0.319361, -0.103067, -0.041207, -0.072953, 0.293203, -0.362958, 0.756985, -0.82186, -0.824119, -0.425754, 0.54533, -0.667834, 0.009902, -0.465921, 0.267141, -0.131876, -0.313633, -0.402334, 0.239827, 0.105137, 0.105137, 0.105137, 0.079072, 0.079072, 0.107364, 0.107364, 0.145896, 0.145896, 0.163068, 0.097391, 0.097391, 0.105179, 0.105179, 0.105179, 0.187024]"
Cn1ccsc1=NC(=O)c1ccccc1S(C)(=O)=O,"[-0.216679, 0.02802, -0.043623, -0.243275, 0.040045, 0.303748, -0.602025, 0.581204, -0.599706, -0.034782, -0.086973, -0.0609, -0.069322, -0.086606, -0.12565, 1.219031, -0.560966, -0.697516, -0.671058, 0.118998, 0.144443, 0.120445, 0.160825, 0.192067, 0.127767, 0.129981, 0.129623, 0.146064, 0.218153, 0.225146, 0.213521]"
COC(=O)c1cc(Br)cc2c1cnn2C(C)=O,"[-0.13214, -0.233852, 0.592803, -0.570021, -0.056748, -0.144126, 0.133915, -0.105264, -0.192348, 0.145101, -0.028098, 0.028492, -0.307974, -0.015567, 0.639992, -0.504846, -0.596209, 0.111031, 0.12319, 0.111277, 0.143628, 0.163022, 0.14686, 0.192051, 0.191128, 0.164704]"
S([O-])(=O)(=O)N1C(=O)[C@H]2N(C(=O)OC(C)(C)C)CC[C@@H]12,"[1.412404, -0.717487, -0.752697, -0.744093, -0.386665, 0.54176, -0.590094, -0.044545, -0.215389, 0.693327, -0.665563, -0.356427, 0.458397, -0.436784, -0.426948, -0.437556, -0.012199, -0.196392, 0.123084, 0.13337, 0.121626, 0.131492, 0.125595, 0.127264, 0.125224, 0.125118, 0.133222, 0.12333, 0.127811, 0.073538, 0.098166, 0.109948, 0.105232, 0.092931]"
O=C([O-])c1ccc(Cl)c(C(O)(C(=O)[O-])C(F)(F)F)c1,"[-0.826201, 0.694935, -0.821278, -0.063546, -0.06441, -0.157677, 0.120905, -0.085668, -0.042901, 0.013824, -0.563385, 0.644805, -0.778869, -0.777984, 0.734998, -0.247314, -0.247314, -0.247314, -0.102272, 0.113619, 0.137169, 0.451289, 0.114589]"
P([O-])([O-])(=O)COCC#CCn1c2ncnc(N)c2nc1,"[1.324927, -0.988947, -0.993948, -0.999959, -0.243185, -0.28176, 0.100741, -0.078898, -0.203285, 0.045569, -0.048198, 0.261939, -0.46594, 0.260078, -0.507112, 0.423254, -0.645497, -0.046957, -0.429524, 0.159452, 0.07372, 0.042279, 0.094615, 0.092371, 0.101388, 0.103712, 0.065838, 0.329552, 0.333174, 0.120601]"
Cc1cc(C)c(SC(C)C(=O)NC2CC2)c(C)c1,"[-0.374443, 0.181786, -0.242468, 0.14581, -0.37962, -0.072061, -0.162252, -0.061316, -0.346057, 0.57021, -0.702922, -0.417809, 0.130008, -0.248969, -0.265447, 0.148444, -0.376596, -0.243321, 0.120021, 0.120021, 0.120021, 0.116751, 0.117215, 0.117215, 0.117215, 0.100684, 0.12461, 0.12461, 0.12461, 0.366389, 0.078396, 0.125218, 0.125218, 0.125218, 0.125218, 0.117215, 0.117215, 0.117215, 0.116751]"
Cc1nn(CCC#N)c(C)c1Sc1ncccn1,"[-0.382323, 0.240777, -0.466407, 0.119579, -0.046788, -0.209612, 0.400761, -0.556449, 0.172969, -0.390717, -0.196122, -0.080514, 0.369116, -0.455541, 0.175413, -0.195773, 0.172136, -0.434396, 0.133705, 0.133705, 0.133705, 0.117987, 0.117987, 0.161695, 0.161695, 0.142241, 0.142241, 0.142241, 0.113038, 0.15061, 0.113038]"
FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)s1)CS2,"[-0.235783, 0.747869, -0.235783, -0.235783, 0.028502, -0.272385, -0.331795, 0.187574, 0.120762, -0.292539, 0.268531, -0.070708, -0.091219, -0.186682, 0.070123, -0.042859, 0.07663, -0.238771, 0.035398, 0.165086, 0.168746, 0.182542, 0.182542]"
O=C1C=CC[C@H](C)[C@H]1C(=O)C[C@@H]1[N@@H+](CCCO)CCC1,"[-0.540038, 0.508474, -0.287263, 0.053603, -0.185579, 0.079662, -0.367957, -0.271746, 0.538966, -0.511751, -0.34704, 0.143013, -0.04167, -0.045203, -0.205256, 0.139572, -0.647779, -0.033613, -0.131668, -0.179932, 0.138497, 0.116123, 0.113883, 0.106389, 0.053874, 0.111456, 0.110045, 0.114737, 0.151036, 0.149414, 0.165471, 0.085487, 0.332706, 0.109175, 0.125186, 0.088718, 0.108012, 0.066978, 0.04653, 0.437096, 0.119174, 0.114456, 0.086681, 0.096667, 0.092919, 0.092498]"
COc1ccc(N(CCc2ccccc2)C(=O)CC#N)cc1,"[-0.130874, -0.245535, 0.263923, -0.216358, -0.147284, 0.134906, -0.183509, -0.03009, -0.204716, 0.109815, -0.158682, -0.098175, -0.112637, -0.098175, -0.158682, 0.566546, -0.665108, -0.334122, 0.422661, -0.552391, -0.147284, -0.216358, 0.106844, 0.106844, 0.106844, 0.135237, 0.13824, 0.093805, 0.093805, 0.096412, 0.096412, 0.111787, 0.105703, 0.103394, 0.105703, 0.111787, 0.207917, 0.207917, 0.13824, 0.135237]"
S(=O)(=O)(Nc1c(Sc2ncsc2)cc2c(c1)CCC2=O)C,"[1.319458, -0.642727, -0.642727, -0.562471, 0.239935, -0.035627, -0.082319, 0.169331, -0.410737, 0.031376, 0.133851, -0.245134, -0.088616, -0.113942, 0.135898, -0.231199, -0.160894, -0.269293, 0.502365, -0.597389, -0.570693, 0.342892, 0.173988, 0.205118, 0.12459, 0.144401, 0.106976, 0.106976, 0.132676, 0.132676, 0.217088, 0.217088, 0.217088]"
P([O-])([O-])(=O)/C(c1cc([N+]([O-])=O)ccc1)=C\CN(O)C(=O)C,"[1.32907, -0.998364, -0.998364, -1.006006, -0.254412, 0.145735, -0.175024, 0.049778, 0.59381, -0.422603, -0.420868, -0.134578, -0.088099, -0.089418, -0.106263, -0.046302, -0.03048, -0.458505, 0.561587, -0.561338, -0.479158, 0.126701, 0.127761, 0.120149, 0.114065, 0.076664, 0.093572, 0.093572, 0.372456, 0.154954, 0.154954, 0.154954]"
S([O-])(=O)(=O)CCC[n+]1c2c(sc1SC)cccc2,"[1.330356, -0.80886, -0.78754, -0.754911, -0.315714, -0.115311, -0.049168, 0.001108, 0.133136, -0.018956, 0.15493, 0.067873, 0.134753, -0.384189, -0.110107, -0.08221, -0.067227, -0.15008, 0.163069, 0.16151, 0.09678, 0.107906, 0.121785, 0.104401, 0.165996, 0.167321, 0.199226, 0.14955, 0.1281, 0.128906, 0.127567]"
O=C(OC(C)(C)C)N[C@H](C(=O)C(=O)NC(C)C)CCCC,"[-0.68028, 0.760435, -0.385643, 0.456302, -0.429728, -0.434536, -0.435682, -0.494824, 0.072446, 0.360504, -0.442621, 0.460932, -0.634415, -0.394751, 0.271916, -0.391749, -0.393815, -0.169843, -0.129704, -0.069119, -0.329526, 0.123705, 0.127445, 0.124428, 0.125362, 0.120951, 0.130092, 0.125332, 0.130369, 0.120567, 0.358232, 0.082769, 0.349283, 0.052191, 0.113096, 0.119477, 0.120676, 0.115134, 0.119245, 0.119826, 0.095138, 0.100544, 0.07635, 0.058574, 0.062084, 0.066675, 0.099462, 0.099674, 0.097022]"
Clc1cc(CN2S(=O)(=O)CCOC[C@@H]2C(C)C)ccc1,"[-0.157769, 0.168269, -0.221773, 0.110404, -0.057768, -0.340073, 1.219407, -0.66831, -0.66831, -0.376765, 0.095198, -0.337789, 0.005084, 0.062127, 0.080197, -0.362718, -0.362718, -0.145981, -0.062527, -0.177402, 0.140393, 0.101524, 0.101524, 0.20176, 0.20176, 0.083944, 0.083944, 0.087396, 0.087396, 0.051778, 0.051915, 0.108017, 0.108017, 0.108017, 0.108017, 0.108017, 0.108017, 0.109295, 0.113206, 0.135285]"
CN1C(=O)C2C3CC4C(OC1(c1ccccc1)C24)C3=O,"[-0.19925, -0.240245, 0.553922, -0.59682, -0.169217, -0.08656, -0.181988, -0.050501, 0.069091, -0.388231, 0.313764, 0.001013, -0.122895, -0.094915, -0.098249, -0.097198, -0.113353, -0.132025, 0.441746, -0.497925, 0.109449, 0.109449, 0.109449, 0.119174, 0.117385, 0.110507, 0.110507, 0.102602, 0.100515, 0.114223, 0.110078, 0.108864, 0.110078, 0.114223, 0.143334]"
CC1[NH2+]CCOC1C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.396824, 0.11879, -0.2277, -0.050421, 0.024367, -0.31064, 0.113102, -0.022525, -0.180756, -0.012858, -0.229207, 0.693206, -0.68457, -0.359152, 0.453586, -0.431212, -0.431212, -0.431212, -0.012858, -0.180756, 0.130388, 0.130388, 0.130388, 0.100361, 0.376607, 0.376607, 0.118902, 0.118902, 0.086321, 0.086321, 0.05408, 0.065747, 0.087765, 0.087765, 0.076387, 0.076387, 0.125249, 0.125249, 0.125249, 0.125249, 0.125249, 0.125249, 0.125249, 0.125249, 0.125249, 0.076387, 0.076387, 0.087765, 0.087765]"
C[NH2+]C(C(=O)[O-])c1cc(Br)cs1,"[-0.204108, -0.136537, -0.035923, 0.675487, -0.773207, -0.755909, -0.013963, -0.210944, 0.102173, -0.106512, -0.244283, 0.097542, 0.139198, 0.139198, 0.139198, 0.33561, 0.33561, 0.159563, 0.161841, 0.195965]"
O(c1ncnc2ncn([C@@H]3OCc4c(cccc4)OC3)c12)CC=C,"[-0.232202, 0.410255, -0.503208, 0.293997, -0.518344, 0.348306, -0.546359, 0.193611, -0.042034, 0.237168, -0.334235, 0.041391, -0.046167, 0.20407, -0.211073, -0.076805, -0.117536, -0.128889, -0.280857, -0.037628, -0.096384, 0.074037, -0.084383, -0.331386, 0.09827, 0.163083, 0.074291, 0.089845, 0.089845, 0.135177, 0.111133, 0.110398, 0.115274, 0.106454, 0.106454, 0.091407, 0.091407, 0.114354, 0.143631, 0.143631]"
O=C(CN(C1CC1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1,"[-0.574855, 0.468391, -0.166819, -0.287914, 0.110011, -0.236158, -0.269184, 1.148968, -0.627493, -0.663306, -0.132653, -0.073173, -0.090555, -0.053732, -0.091141, -0.041861, -0.157097, -0.065987, -0.013372, -0.208636, -0.028094, -0.042911, 0.156503, 0.123146, 0.067484, 0.127808, 0.125923, 0.125657, 0.115169, 0.126697, 0.123805, 0.118286, 0.123027, 0.123133, 0.127129, 0.094979, 0.123374, 0.105555, 0.372494, 0.386717, 0.122692, 0.124698, 0.080581, 0.102716]"
O=C1CC(c2ccc3c(c2)OCO3)c2c(n[nH]c2Nc2ccccc2)N1,"[-0.703759, 0.636747, -0.301736, 0.033276, 0.066901, -0.154216, -0.194997, 0.149105, 0.16778, -0.247799, -0.287791, 0.238424, -0.289656, -0.235498, 0.293227, -0.488052, -0.180434, 0.285639, -0.432665, 0.24109, -0.206295, -0.077011, -0.147454, -0.077011, -0.206295, -0.40939, 0.13624, 0.13624, 0.071107, 0.106404, 0.138356, 0.140401, 0.079848, 0.079848, 0.368761, 0.339963, 0.119224, 0.102807, 0.100474, 0.102807, 0.119224, 0.386165]"
ClC(c1ccccc1)CC[NH+]1CC[NH+](Cc2ccccc2)CC1,"[-0.23263, 0.102621, 0.047162, -0.140456, -0.093537, -0.101531, -0.08856, -0.148632, -0.209796, -0.051574, 0.039539, -0.072246, -0.077797, 0.005283, -0.101276, 0.061361, -0.145427, -0.092196, -0.096009, -0.091036, -0.151064, -0.069167, -0.089222, 0.109065, 0.110898, 0.110503, 0.105095, 0.105481, 0.117158, 0.113627, 0.120924, 0.136931, 0.101396, 0.331104, 0.141481, 0.146399, 0.144985, 0.135606, 0.320418, 0.140773, 0.132641, 0.120519, 0.110339, 0.109824, 0.110089, 0.129823, 0.152091, 0.137062, 0.153638, 0.148321]"
CC(=O)c1c2cc(Br)ccc2nn1C,"[-0.465212, 0.527175, -0.572438, -0.093761, -0.011979, -0.175915, 0.116855, -0.1351, -0.138551, -0.121627, 0.148554, -0.396175, 0.275761, -0.259514, 0.158717, 0.158717, 0.158717, 0.13593, 0.134529, 0.139454, 0.138621, 0.138621, 0.138621]"
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,"[-0.720629, 0.58927, -0.431166, 0.283186, -0.415452, -0.074082, -0.028185, -0.052389, 0.104586, -0.383528, 0.178715, -0.345718, 0.54151, -0.642808, -0.255801, -0.164071, -0.177836, -0.149118, -0.148091, -0.206358, -0.166808, -0.146138, 0.370284, -0.530892, 0.359082, 0.125023, 0.125023, 0.125023, 0.07757, 0.065079, 0.06175, 0.119653, 0.119653, 0.119653, 0.13485, 0.118765, 0.118765, 0.087514, 0.087514, 0.103052, 0.103052, 0.084437, 0.084437, 0.081679, 0.081679, 0.093995, 0.093995, 0.101647, 0.101647, 0.196985]"
O=C1c2c(C)c(CCO)c(C)cc2[C@@H](O)[C@]1(CO)C,"[-0.496552, 0.434303, -0.166119, 0.144347, -0.3794, -0.020711, -0.212913, 0.136441, -0.655788, 0.152809, -0.37866, -0.212803, 0.024538, 0.188719, -0.610373, -0.025251, 0.113914, -0.631661, -0.370782, 0.124223, 0.124223, 0.124223, 0.095551, 0.095551, 0.05414, 0.05414, 0.445818, 0.127394, 0.127394, 0.127394, 0.13262, 0.051762, 0.430179, 0.056932, 0.056932, 0.380394, 0.119025, 0.119025, 0.119025]"
[NH3+]C(Cc1c(O)cccc1Br)C(=O)[O-],"[-0.430076, 0.054276, -0.194992, -0.068368, 0.303577, -0.515947, -0.255061, -0.051458, -0.193786, 0.070774, -0.119288, 0.676191, -0.787423, -0.782892, 0.374968, 0.374968, 0.374968, 0.112185, 0.103673, 0.103673, 0.459178, 0.145908, 0.120619, 0.124335]"
S1C(Nc2nc(C)ccc2)=NC(=O)[C@H]1Cc1ccccc1,"[-0.082977, 0.421659, -0.366659, 0.378437, -0.500477, 0.351302, -0.412544, -0.206812, -0.007434, -0.235456, -0.644662, 0.612289, -0.632063, -0.105738, -0.182398, 0.102673, -0.155608, -0.094203, -0.112204, -0.094203, -0.155608, 0.395998, 0.134031, 0.134031, 0.134031, 0.13846, 0.129363, 0.151876, 0.148783, 0.107163, 0.107163, 0.111262, 0.10587, 0.107522, 0.10587, 0.111262]"
COc1ccc2c(c1)C([NH+]1CCOC(C(C)(C)C)C1)CN2,"[-0.125605, -0.26229, 0.235988, -0.217162, -0.179908, 0.172018, -0.040068, -0.244604, 0.072973, -0.02505, -0.081729, 0.048723, -0.325973, 0.123289, 0.207001, -0.386309, -0.386309, -0.386309, -0.125215, -0.0374, -0.458769, 0.103725, 0.103725, 0.103725, 0.126179, 0.128338, 0.139397, 0.124462, 0.332301, 0.126909, 0.126909, 0.07904, 0.07904, 0.060619, 0.111531, 0.111531, 0.111531, 0.111531, 0.111531, 0.111531, 0.111531, 0.111531, 0.111531, 0.134757, 0.134757, 0.095733, 0.095733, 0.323583]"
[O-]C(=O)[C@@H](N1C(=O)[C@H]2[N@H+](C1(C)C)Cc1c(cccc1)C2)CC(C)C,"[-0.754904, 0.676711, -0.85352, 0.026379, -0.253966, 0.49798, -0.567728, 0.003098, -0.119884, 0.417805, -0.463278, -0.456031, -0.07477, 0.026201, 0.061428, -0.145202, -0.099554, -0.102489, -0.142743, -0.207935, -0.208889, 0.132996, -0.365252, -0.366287, 0.068599, 0.161431, 0.344975, 0.152704, 0.154527, 0.156453, 0.157936, 0.159955, 0.158693, 0.137517, 0.143084, 0.11596, 0.111123, 0.109446, 0.12151, 0.1235, 0.120313, 0.093473, 0.09051, 0.042763, 0.099973, 0.105345, 0.103572, 0.101755, 0.101193, 0.103522]"
O=c1nc([NH+]=CN(CC)CC)ccn1[C@H]1O[C@H](CO)CC1,"[-0.70021, 0.66335, -0.606838, 0.473861, -0.314729, 0.232109, 0.017777, -0.013739, -0.355401, -0.010422, -0.352656, -0.342718, 0.146317, -0.15848, 0.298441, -0.369937, 0.17194, 0.070966, -0.636542, -0.191656, -0.213767, 0.360855, 0.169334, 0.119937, 0.116379, 0.131456, 0.121174, 0.118648, 0.104005, 0.11791, 0.115863, 0.118181, 0.1284, 0.190518, 0.148372, 0.070817, 0.061208, 0.073488, 0.055686, 0.438546, 0.106836, 0.094968, 0.118313, 0.111439]"
O=C(c1cc2c(s1)SCC2)N1CCN(C(=O)C2CCC2)CC1,"[-0.686686, 0.517129, -0.144479, -0.171796, 0.042545, -0.082079, 0.093932, -0.084471, -0.10951, -0.12488, -0.12333, -0.046719, -0.045214, -0.156899, 0.505287, -0.68159, -0.102119, -0.146264, -0.125554, -0.146264, -0.045214, -0.046719, 0.158227, 0.109259, 0.109259, 0.096811, 0.096811, 0.097864, 0.097864, 0.094491, 0.094491, 0.095005, 0.081218, 0.081218, 0.075616, 0.075616, 0.081218, 0.081218, 0.094491, 0.094491, 0.097864, 0.097864]"
C#CCn1c(=NC(=O)C2CCC2)sc2cc(OC)c(OC)cc12,"[-0.3703, -0.005794, 0.003842, -0.063211, 0.324324, -0.587, 0.609312, -0.637358, -0.094235, -0.145483, -0.130642, -0.145483, -0.001258, -0.025494, -0.244803, 0.148387, -0.189675, -0.134251, 0.170049, -0.220465, -0.127022, -0.290355, 0.120875, 0.279321, 0.136347, 0.136347, 0.098141, 0.076514, 0.076514, 0.074413, 0.074413, 0.076514, 0.076514, 0.15522, 0.103517, 0.103517, 0.103517, 0.103517, 0.103517, 0.103517, 0.154676]"
O=c1n([C@H]2[C@@](O)(C)COC3(C2)CC[NH2+]CC3)cc(C)c(=O)[nH]1,"[-0.673665, 0.656588, -0.133836, 0.043128, 0.317832, -0.638128, -0.4398, -0.027646, -0.355873, 0.310958, -0.293751, -0.26187, 0.013927, -0.199572, 0.013034, -0.250278, 0.027261, -0.085731, -0.344535, 0.569171, -0.65862, -0.483044, 0.083902, 0.440733, 0.135445, 0.139401, 0.126272, 0.066492, 0.097109, 0.116576, 0.123098, 0.119301, 0.11727, 0.108075, 0.106561, 0.382605, 0.361895, 0.092797, 0.108118, 0.121014, 0.113578, 0.147078, 0.133254, 0.120189, 0.120175, 0.413515]"
Cn1nc(N)c(I)c1COCCC(F)(F)F,"[-0.24687, 0.194222, -0.534914, 0.372851, -0.70939, -0.249611, -0.035569, 0.06986, 0.01655, -0.29328, 0.08811, -0.388143, 0.802654, -0.2658, -0.2658, -0.2658, 0.126974, 0.126974, 0.126974, 0.359621, 0.359621, 0.079785, 0.079785, 0.066223, 0.066223, 0.159375, 0.159375]"
Cc1cc(C)c2c(C(=O)C3CC[NH2+]CC3)c(C)n(C)c2c1,"[-0.36679, 0.161442, -0.266579, 0.134182, -0.360378, -0.082438, -0.259813, 0.480848, -0.560787, -0.10585, -0.175405, 0.001191, -0.185622, 0.001191, -0.175405, 0.197461, -0.397756, -0.012536, -0.220816, 0.108031, -0.271897, 0.115199, 0.115199, 0.115199, 0.111355, 0.113951, 0.113951, 0.113951, 0.083197, 0.101191, 0.101191, 0.107166, 0.107166, 0.36503, 0.36503, 0.107166, 0.107166, 0.101191, 0.101191, 0.140531, 0.140531, 0.140531, 0.122891, 0.122891, 0.122891, 0.121974]"
COC(=O)C(C)(C)C(C)(C)NC(=O)Nc1c(C)nn(C(C)C)c1C,"[-0.133294, -0.233062, 0.595795, -0.596278, 0.022118, -0.383081, -0.37288, 0.334674, -0.418857, -0.43116, -0.51214, 0.698119, -0.664378, -0.470775, -0.009295, 0.171435, -0.371055, -0.531057, 0.089103, 0.2017, -0.390954, -0.390768, 0.106454, -0.38015, 0.110777, 0.108857, 0.12131, 0.13498, 0.112995, 0.122909, 0.124031, 0.123476, 0.112401, 0.115608, 0.121894, 0.122369, 0.121336, 0.127475, 0.120853, 0.337249, 0.356301, 0.126897, 0.126558, 0.125695, 0.065224, 0.119478, 0.117198, 0.125907, 0.124642, 0.118646, 0.116981, 0.131622, 0.130439, 0.145678]"
CCn1c(C2CC2)nc2cc(Br)sc12,"[-0.354085, 0.026678, -0.049008, 0.293042, -0.080738, -0.2237, -0.2237, -0.601238, 0.153936, -0.219814, -0.001149, -0.062369, 0.032569, -0.009592, 0.11732, 0.11732, 0.11732, 0.094959, 0.094959, 0.113016, 0.122953, 0.122953, 0.122953, 0.122953, 0.172464]"
Fc1c(N2CC[NH2+]CC2)cc2n(C3C(C)C3)cc(C([O-])=O)c(=O)c2c1,"[-0.138957, 0.211543, 0.085978, -0.226523, -0.066322, -0.024752, -0.194043, -0.026852, -0.065507, -0.226176, 0.162766, -0.030786, 0.02769, 0.013144, -0.342099, -0.290019, 0.05204, -0.271721, 0.734342, -0.819968, -0.820161, 0.411416, -0.65973, -0.078959, -0.213801, 0.075643, 0.108614, 0.118179, 0.103234, 0.390169, 0.364011, 0.118186, 0.108221, 0.106338, 0.077512, 0.136224, 0.100908, 0.09766, 0.108558, 0.110208, 0.113728, 0.132122, 0.134577, 0.143196, 0.150169]"
Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1,"[-0.666202, 0.358633, -0.258564, -0.081101, -0.19013, -0.004011, -0.559165, 0.71465, -0.234107, -0.234107, -0.234107, 0.71465, -0.234107, -0.234107, -0.234107, 0.301044, -0.154573, -0.382672, 0.373681, 0.373681, 0.130428, 0.112424, 0.456997, 0.164874]"
COC(=O)C1OCC2(CO1)COC(C(=O)OC)OC2,"[-0.12494, -0.244904, 0.571623, -0.564009, 0.212043, -0.340774, 0.019283, -0.001404, 0.019283, -0.340774, 0.019283, -0.340774, 0.212043, 0.571623, -0.564009, -0.244904, -0.12494, -0.340774, 0.019283, 0.118694, 0.118694, 0.118694, 0.083862, 0.088482, 0.088482, 0.088482, 0.088482, 0.088482, 0.088482, 0.083862, 0.118694, 0.118694, 0.118694, 0.088482, 0.088482]"
CCc1ncc(C(=O)NCc2nn(C)c3cccc(Cl)c23)cn1,"[-0.3076, -0.180499, 0.450015, -0.452927, 0.1542, -0.143418, 0.544515, -0.672627, -0.389464, -0.008846, 0.142598, -0.412678, 0.177194, -0.249396, 0.107642, -0.184936, -0.055726, -0.193796, 0.13748, -0.097074, -0.137208, 0.1542, -0.452927, 0.107204, 0.107204, 0.107204, 0.10162, 0.10162, 0.114769, 0.347345, 0.098617, 0.098617, 0.129371, 0.129371, 0.129371, 0.132091, 0.117381, 0.134728, 0.114769]"
COC(=O)c1c(C)coc1COCc1ccccc1,"[-0.134374, -0.223661, 0.629342, -0.631, -0.283537, 0.091921, -0.356151, -0.073084, -0.142131, 0.226227, -0.022448, -0.292323, 0.02159, 0.067508, -0.153888, -0.094977, -0.110423, -0.094977, -0.153888, 0.111905, 0.111905, 0.111905, 0.121681, 0.121681, 0.121681, 0.146558, 0.099718, 0.099718, 0.07167, 0.07167, 0.111025, 0.106816, 0.104493, 0.106816, 0.111025]"
Cc1cc(-c2nn(C)c(C)c2[N+](=NC#N)[O-])nn1C,"[-0.391994, 0.194244, -0.330894, 0.127111, 0.13209, -0.394397, 0.202757, -0.25624, 0.201574, -0.409422, -0.121583, 0.533082, -0.328703, 0.444339, -0.562715, -0.389066, -0.463445, 0.194539, -0.252968, 0.134223, 0.147576, 0.132846, 0.170557, 0.151086, 0.137978, 0.142174, 0.16138, 0.144175, 0.153728, 0.127505, 0.127171, 0.141293]"
CC(C)C1CC(CC#N)(Cc2ccccc2)CCO1,"[-0.355307, 0.043902, -0.355307, 0.181427, -0.265704, 0.183419, -0.256288, 0.407012, -0.573809, -0.239765, 0.10827, -0.154438, -0.095615, -0.114841, -0.095615, -0.154438, -0.23947, 0.080962, -0.367278, 0.103675, 0.103675, 0.103675, 0.054646, 0.103675, 0.103675, 0.103675, 0.048101, 0.09458, 0.09458, 0.150702, 0.150702, 0.097864, 0.097864, 0.110988, 0.10612, 0.106994, 0.10612, 0.110988, 0.092355, 0.092355, 0.062938, 0.062938]"
Nc1nn(-c2ccc(Cl)cc2Cl)nc1C(=O)[O-],"[-0.673607, 0.371179, -0.463933, 0.270944, 0.068734, -0.118035, -0.153086, 0.164764, -0.130567, -0.217058, 0.109371, -0.101396, -0.275177, -0.105603, 0.690686, -0.819565, -0.784259, 0.362613, 0.362613, 0.126114, 0.15185, 0.163417]"
O=C1c2c(cccc2)C(=O)C1=Cc1ccc(OC)cc1,"[-0.534684, 0.44086, -0.050991, -0.050991, -0.08315, -0.065552, -0.065552, -0.08315, 0.44086, -0.534684, -0.219238, 0.018177, 0.040377, -0.087746, -0.231277, 0.28265, -0.231271, -0.131443, -0.231277, -0.087746, 0.125916, 0.124929, 0.124929, 0.125916, 0.117033, 0.122375, 0.1376, 0.109051, 0.109051, 0.109051, 0.1376, 0.122375]"
Cc1cc(=[OH+])c(C(=O)[O-])cn1Nc1cccc(Cl)c1,"[-0.422417, 0.295893, -0.340798, 0.413114, -0.463527, -0.199993, 0.725719, -0.796645, -0.804603, 0.026819, 0.133066, -0.312717, 0.225063, -0.221931, -0.039731, -0.20351, 0.176277, -0.146252, -0.266039, 0.156111, 0.156111, 0.156111, 0.206404, 0.48129, 0.179937, 0.34792, 0.122958, 0.118165, 0.133237, 0.163968]"
COCc1c(C(=O)NCC(C)CC(C)O)sc2cccc(F)c12,"[-0.134256, -0.285217, 0.041775, 0.018347, -0.161231, 0.568953, -0.672875, -0.384098, 0.003636, 0.058483, -0.363995, -0.246029, 0.324925, -0.423175, -0.687547, 0.041479, 0.036118, -0.164267, -0.057127, -0.249601, 0.270723, -0.142309, -0.105993, 0.093342, 0.093342, 0.093342, 0.070196, 0.070196, 0.35446, 0.079153, 0.079153, 0.057057, 0.106991, 0.106991, 0.106991, 0.086153, 0.086153, 0.036021, 0.11822, 0.11822, 0.11822, 0.43801, 0.130758, 0.12036, 0.149952]"
COc1cc(OC)c(C2(C[NH3+])CC2C)cc1OC,"[-0.127734, -0.211948, 0.184102, -0.366312, 0.232066, -0.200495, -0.133585, -0.072949, 0.054163, 0.002251, -0.437232, -0.311774, -0.011367, -0.33063, -0.21116, 0.107908, -0.295844, -0.125223, 0.103843, 0.103843, 0.103843, 0.141375, 0.106407, 0.106407, 0.106407, 0.096584, 0.096584, 0.396895, 0.396895, 0.396895, 0.125928, 0.125928, 0.086316, 0.105132, 0.105132, 0.105132, 0.134688, 0.103843, 0.103843, 0.103843]"
COc1cc(-n2nc(C)n(C(F)F)c2=O)c(O)cc1Cl,"[-0.125079, -0.235677, 0.186853, -0.27925, 0.067438, -0.01621, -0.391712, 0.406257, -0.43799, -0.32705, 0.554833, -0.223674, -0.223674, 0.582369, -0.614887, 0.252484, -0.520153, -0.282339, 0.063819, -0.11926, 0.109703, 0.109703, 0.109703, 0.139328, 0.161392, 0.161392, 0.161392, 0.093965, 0.463286, 0.173041]"
S([O-])(=O)(=O)c1ccc(-c2nc3c(n2C(=O)/C=C/C)cccc3)cc1,"[1.301285, -0.769513, -0.787256, -0.784799, -0.102579, -0.07948, -0.110755, 0.019022, 0.33085, -0.532733, 0.160246, 0.103077, -0.186023, 0.585045, -0.551284, -0.322459, 0.107121, -0.352488, -0.171751, -0.093534, -0.107489, -0.156464, -0.084941, -0.087821, 0.127012, 0.137054, 0.160828, 0.10684, 0.134116, 0.126664, 0.135836, 0.121828, 0.115098, 0.113281, 0.13047, 0.137119, 0.128575]"
CCn1cc(I)c(C2CC2)n1,"[-0.348333, -0.005739, 0.19991, -0.113662, -0.131356, -0.050046, 0.159383, -0.040369, -0.220903, -0.220903, -0.468109, 0.115171, 0.115171, 0.115171, 0.09571, 0.09571, 0.166687, 0.093694, 0.110703, 0.110703, 0.110703, 0.110703]"
CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C(C)(C)C(=O)[O-],"[-0.354718, 0.027815, -0.200176, 0.474564, -0.579816, 0.190786, -0.375609, 0.63715, -0.664921, -0.473133, 0.736853, -0.701416, -0.395119, 0.195635, -0.396298, -0.396298, 0.641582, -0.805125, -0.785185, 0.116384, 0.116384, 0.116384, 0.081077, 0.081077, 0.171665, 0.402739, 0.392972, 0.124124, 0.124124, 0.124124, 0.124124, 0.124124, 0.124124]"
CC1CCCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)C1,"[-0.365808, 0.067725, -0.158817, -0.143692, -0.023293, -0.148601, 0.485066, -0.613694, -0.158889, -0.30608, 0.18525, -0.166739, -0.093937, -0.107461, -0.093937, -0.166739, 1.210936, -0.622714, -0.622714, -0.210582, -0.214983, -0.214983, -0.056409, 0.106698, 0.106698, 0.106698, 0.051864, 0.074646, 0.074646, 0.08546, 0.08546, 0.07624, 0.07624, 0.128045, 0.128045, 0.124259, 0.110708, 0.107431, 0.110708, 0.124259, 0.117704, 0.117704, 0.117704, 0.117704, 0.117704, 0.117704, 0.078384, 0.078384]"
COCc1nc2c(N3CC([NH3+])C3)cccc2s1,"[-0.130922, -0.299406, 0.003409, 0.172536, -0.366725, 0.082954, 0.134118, -0.167215, -0.102777, 0.178595, -0.469596, -0.102777, -0.221278, -0.068881, -0.181665, 0.007178, -0.01916, 0.097436, 0.097436, 0.097436, 0.091173, 0.091173, 0.102379, 0.102379, 0.094211, 0.403826, 0.403826, 0.403826, 0.102379, 0.102379, 0.121337, 0.115777, 0.124637]"
CC(C)C(O)(Cc1ccccc1)Cc1ccccn1,"[-0.364155, 0.030391, -0.354781, 0.332381, -0.655802, -0.271544, 0.125865, -0.154272, -0.092559, -0.116961, -0.095239, -0.156392, -0.290181, 0.297832, -0.189425, -0.026939, -0.159904, 0.109133, -0.479637, 0.112149, 0.112411, 0.104705, 0.055006, 0.105176, 0.096046, 0.106684, 0.423093, 0.103142, 0.093983, 0.106433, 0.106041, 0.105899, 0.10482, 0.107605, 0.100935, 0.108844, 0.123541, 0.120659, 0.126416, 0.088603]"
Nc1cc(CC(=O)[O-])cc(I)n1,"[-0.689751, 0.488771, -0.336156, 0.223449, -0.324791, 0.752203, -0.841333, -0.822598, -0.290798, 0.250505, -0.142213, -0.540041, 0.369911, 0.369911, 0.149067, 0.12468, 0.12468, 0.134503]"
Cc1cc(C(=O)c2sc3ncccc3c2N)c(C)n1C1CC1,"[-0.387252, 0.179407, -0.328162, -0.191662, 0.450704, -0.617634, -0.263514, -0.02371, 0.180653, -0.43134, 0.129547, -0.163339, -0.037296, -0.080634, 0.293272, -0.576914, 0.173511, -0.387089, -0.08478, 0.097109, -0.249702, -0.248099, 0.137813, 0.123137, 0.119429, 0.135077, 0.098187, 0.132741, 0.140908, 0.372982, 0.340037, 0.128108, 0.121849, 0.128119, 0.081866, 0.129258, 0.124531, 0.124496, 0.128385]"
CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)cc2F)cc1,"[-0.50197, 0.668222, -0.635014, -0.432302, 0.285088, -0.187124, -0.05442, -0.157809, 1.176031, -0.649089, -0.644351, -0.451349, -0.253259, 0.051124, -0.135065, -0.244658, 0.312766, -0.167727, -0.358088, 0.25012, -0.149569, -0.047546, -0.189882, 0.166658, 0.152101, 0.164202, 0.373902, 0.150924, 0.126279, 0.356536, 0.292589, 0.141352, 0.148912, 0.184763, 0.125135, 0.132519]"
COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314,"[-0.127124, -0.243859, 0.148002, -0.218796, -0.161124, 0.073713, -0.125474, 0.115747, -0.288514, 0.095674, 0.173263, -0.302804, 0.722347, -0.512348, -0.645784, -0.183712, -0.101191, -0.075274, 0.112701, -0.219726, 0.001572, -0.251539, -0.031907, -0.191738, 0.063002, 0.104979, 0.104979, 0.104979, 0.126644, 0.115528, 0.093263, 0.074634, 0.169628, 0.169628, 0.169628, 0.122728, 0.138056, 0.105864, 0.111718, 0.116425, 0.116425, 0.337668, 0.148833, 0.148833, 0.148833, 0.110931, 0.110931, 0.11188, 0.11188]"
n1cc(-c2cc([C@@]3(C)N=C(N)C(C)=N3)ccc2)ccc1,"[-0.426435, 0.061412, 0.02392, 0.063069, -0.180578, 0.026796, 0.393057, -0.409594, -0.680344, 0.393783, -0.653833, 0.283609, -0.403993, -0.528424, -0.127893, -0.084619, -0.144063, -0.083055, -0.138613, 0.095616, 0.097619, 0.117105, 0.133423, 0.133423, 0.133423, 0.383815, 0.383815, 0.149596, 0.149596, 0.149596, 0.110905, 0.111113, 0.115945, 0.128, 0.130611, 0.092198]"
Cc1nc(C(N)=NC(=O)c2ccc(OC(F)(F)F)cc2)cs1,"[-0.401299, 0.281391, -0.423937, 0.090751, 0.485833, -0.57477, -0.642612, 0.581142, -0.643078, -0.080715, -0.057714, -0.217786, 0.308625, -0.392081, 0.972638, -0.256986, -0.256986, -0.256986, -0.217786, -0.057714, -0.205217, 0.076384, 0.149879, 0.149879, 0.149879, 0.3667, 0.3667, 0.110923, 0.150158, 0.150158, 0.110923, 0.183702]"
Clc1cc2c(cc1)NC(NC)=C[N+]([O-])=C2c1ccccc1,"[-0.15183, 0.141498, -0.18352, -0.035896, 0.19201, -0.168068, -0.146726, -0.461374, 0.373592, -0.330057, -0.164244, -0.395218, 0.381992, -0.672106, 0.012776, 0.044554, -0.137729, -0.092117, -0.09938, -0.09997, -0.135027, 0.129695, 0.143081, 0.135272, 0.347284, 0.364824, 0.12148, 0.097014, 0.099029, 0.127007, 0.116269, 0.107144, 0.109226, 0.111049, 0.118467]"
CC1CC(C)(C)CC(O)(CC(=O)OC(C)(C)C)C1,"[-0.364477, 0.098456, -0.216953, 0.243118, -0.388374, -0.388374, -0.286991, 0.398741, -0.639971, -0.408153, 0.688044, -0.629309, -0.339006, 0.448397, -0.432092, -0.432092, -0.432092, -0.259408, 0.103141, 0.103141, 0.103141, 0.045361, 0.076917, 0.076917, 0.103475, 0.103475, 0.103475, 0.103475, 0.103475, 0.103475, 0.099157, 0.099157, 0.42094, 0.137143, 0.137143, 0.126449, 0.126449, 0.126449, 0.126449, 0.126449, 0.126449, 0.126449, 0.126449, 0.126449, 0.089745, 0.089745]"
O=[n+]1c2c(n(O)nc1CC[NH+]1CCOCC1)cccc2,"[-0.3756, 0.270719, 0.085761, 0.076253, 0.36982, -0.364855, -0.221163, 0.268376, -0.251515, -0.036496, 0.014239, -0.084269, 0.045762, -0.325279, 0.052344, -0.089974, -0.13088, -0.026674, -0.024211, -0.12807, 0.483764, 0.143506, 0.175536, 0.134702, 0.114397, 0.335141, 0.135474, 0.12835, 0.088902, 0.072353, 0.090994, 0.067879, 0.139572, 0.127496, 0.172503, 0.152746, 0.15196, 0.160437]"
CC(OCC1CCCO1)C(=O)Nc1c(O)cccc1F,"[-0.382289, 0.106888, -0.315982, -0.012324, 0.177781, -0.187058, -0.150252, 0.082735, -0.389527, 0.52697, -0.632234, -0.403903, -0.046424, 0.273609, -0.514615, -0.246913, -0.0355, -0.273182, 0.24087, -0.144917, 0.128316, 0.128316, 0.128316, 0.07047, 0.074042, 0.074042, 0.042357, 0.090818, 0.090818, 0.083615, 0.083615, 0.052124, 0.052124, 0.375805, 0.440456, 0.139919, 0.12108, 0.150032]"
COc1cc2c(c(O)c1Br)CC(C)C2,"[-0.122302, -0.230766, 0.240176, -0.327813, 0.110143, -0.090836, 0.257021, -0.511772, -0.173525, -0.09469, -0.174499, 0.101828, -0.367802, -0.19697, 0.106918, 0.106918, 0.106918, 0.136394, 0.430962, 0.080665, 0.080665, 0.045622, 0.102917, 0.102917, 0.102917, 0.088999, 0.088999]"
CS(=O)(=O)c1nncc(N)c1Nc1ccccc1,"[-0.542798, 1.198414, -0.675428, -0.675428, -0.07131, -0.278969, -0.24883, -0.049596, 0.235733, -0.605462, 0.133078, -0.408188, 0.22392, -0.190973, -0.081227, -0.11984, -0.081227, -0.190973, 0.204265, 0.204265, 0.204265, 0.14514, 0.379073, 0.379073, 0.338873, 0.12392, 0.109461, 0.107386, 0.109461, 0.12392]"
Cc1ccc2c(c1)=C1CCCC([NH+]3CCOCC3)C1N=2,"[-0.381565, 0.151336, -0.094059, -0.182181, 0.253596, -0.049232, -0.19089, 0.076767, -0.170413, -0.111143, -0.198825, 0.086945, -0.034504, -0.078452, 0.03398, -0.337563, 0.038657, -0.096502, 0.041762, -0.535822, 0.123191, 0.124138, 0.12378, 0.124188, 0.125341, 0.118389, 0.098613, 0.102191, 0.090105, 0.083473, 0.108306, 0.10801, 0.113119, 0.330321, 0.113041, 0.114946, 0.10366, 0.07993, 0.079758, 0.099232, 0.136456, 0.138625, 0.139295]"
COc1ccc2ccccc2c1-c1nnc(C[NH3+])o1,"[-0.137132, -0.205092, 0.263864, -0.223505, -0.080953, 0.042965, -0.139122, -0.108968, -0.077758, -0.156448, 0.071974, -0.211253, 0.38977, -0.350085, -0.354452, 0.375759, -0.06934, -0.43173, -0.21964, 0.113344, 0.113344, 0.113344, 0.142542, 0.123785, 0.116679, 0.110869, 0.109998, 0.105039, 0.17058, 0.17058, 0.410347, 0.410347, 0.410347]"
S(=O)(=O)([C@@](C(=O)NO)(CCn1c(=O)cc(C)cc1)C)C,"[1.180639, -0.654143, -0.654143, -0.056692, 0.521532, -0.61256, -0.242082, -0.426886, -0.182471, -0.038154, -0.077144, 0.516595, -0.718532, -0.35962, 0.250473, -0.380689, -0.264691, 0.053679, -0.397251, -0.554966, 0.358775, 0.436249, 0.10803, 0.10803, 0.097445, 0.097445, 0.146452, 0.131201, 0.131201, 0.131201, 0.136149, 0.135974, 0.146246, 0.146246, 0.146246, 0.213406, 0.213406, 0.213406]"
Clc1cc(Cl)c2c(c1)NCCc1cnoc1-2,"[-0.128619, 0.19705, -0.281761, 0.164252, -0.115036, -0.158309, 0.251475, -0.295897, -0.403469, 0.029525, -0.170314, -0.043589, -0.003626, -0.312501, -0.073372, 0.157818, 0.155883, 0.164496, 0.347335, 0.076309, 0.076309, 0.098887, 0.098887, 0.168268]"
CC1(C)CCC(=O)NC1CC(=O)CC1NC(=O)CCC1(C)C,"[-0.386519, 0.168424, -0.386519, -0.16161, -0.266998, 0.61844, -0.762853, -0.425425, 0.136307, -0.33406, 0.552441, -0.541045, -0.33406, 0.136307, -0.425425, 0.61844, -0.762853, -0.266998, -0.16161, 0.168424, -0.386519, -0.386519, 0.113079, 0.113079, 0.113079, 0.113079, 0.113079, 0.113079, 0.087801, 0.087801, 0.125609, 0.125609, 0.349403, 0.04221, 0.149105, 0.149105, 0.149105, 0.149105, 0.04221, 0.349403, 0.125609, 0.125609, 0.087801, 0.087801, 0.113079, 0.113079, 0.113079, 0.113079, 0.113079, 0.113079]"
O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)F,"[-0.410577, 0.415686, -0.058924, -0.085062, -0.001993, -0.433067, 0.138529, 0.316653, -0.160451, -0.160451, 0.240177, -0.148367, -0.148367, 0.648962, -0.206018, -0.206018, -0.206018, 0.163386, 0.146705, 0.155214]"
COC1OC2COC(c3ccccc3)OC2C([NH3+])C1[NH3+],"[-0.127779, -0.299595, 0.287195, -0.351546, 0.094821, 0.012978, -0.347198, 0.309849, 0.004789, -0.132221, -0.094302, -0.099327, -0.094302, -0.132221, -0.343395, 0.068526, 0.080235, -0.457081, 0.029209, -0.47007, 0.101826, 0.101826, 0.101826, 0.072289, 0.087505, 0.091562, 0.091562, 0.046562, 0.115152, 0.110322, 0.108105, 0.110322, 0.115152, 0.09246, 0.143622, 0.399102, 0.399102, 0.399102, 0.146225, 0.409272, 0.409272, 0.409272]"
O=C(OC(C)(C)C)NN(c1ncnc(C#N)c1)CC(C)C,"[-0.582249, 0.716029, -0.373319, 0.458131, -0.433371, -0.433371, -0.433371, -0.433084, 0.008589, 0.354182, -0.429802, 0.296321, -0.486291, 0.257155, 0.289581, -0.438113, -0.267776, -0.093324, 0.106733, -0.363383, -0.363383, 0.126681, 0.126681, 0.126681, 0.126681, 0.126681, 0.126681, 0.126681, 0.126681, 0.126681, 0.35089, 0.108026, 0.18401, 0.091402, 0.091402, 0.052177, 0.104346, 0.104346, 0.104346, 0.104346, 0.104346, 0.104346]"
COc1ccccc1CC(=O)C(O)(C(F)(F)F)C(F)(F)F,"[-0.131542, -0.20912, 0.205938, -0.239669, -0.073347, -0.136613, -0.131659, 0.005097, -0.313211, 0.46673, -0.428327, -0.145489, -0.484212, 0.726761, -0.226837, -0.226837, -0.226837, 0.726761, -0.226837, -0.226837, -0.226837, 0.107957, 0.107957, 0.107957, 0.130286, 0.111498, 0.105828, 0.117432, 0.160239, 0.160239, 0.413531]"
Clc1c(C)cc(S(=O)(=O)N)c(SC(C(=O)NN)C)c1,"[-0.101041, 0.116459, 0.122043, -0.372303, -0.125998, -0.141874, 1.271642, -0.68813, -0.66272, -0.779388, 0.084843, -0.147187, -0.056516, 0.540677, -0.665778, -0.237888, -0.575951, -0.343876, -0.182504, 0.135392, 0.129549, 0.127873, 0.122399, 0.40287, 0.404549, 0.134019, 0.33651, 0.318408, 0.307514, 0.122318, 0.120752, 0.121575, 0.161762]"
P([O-])([O-])(=O)Cc1c(C[NH+]2CC(C([O-])=O)[NH2+]CC2)cccc1,"[1.33398, -0.89687, -0.863499, -0.885476, -0.469905, 0.149545, -0.028139, -0.051788, 0.012308, -0.111951, -0.011375, 0.60654, -0.631551, -0.636935, -0.206761, -0.016968, -0.08464, -0.164234, -0.139856, -0.088181, -0.101116, 0.122573, 0.078442, 0.060492, 0.105499, 0.229807, 0.108306, 0.161108, 0.048904, 0.294999, 0.343212, 0.10404, 0.058304, 0.084491, 0.155557, 0.058236, 0.073176, 0.083063, 0.116662]"
COC(C)(C)c1noc(C(=O)c2c(C)nn(-c3ccccc3)c2C)n1,"[-0.119266, -0.343261, 0.334519, -0.432935, -0.427255, 0.280434, -0.307447, -0.06046, 0.310123, 0.407577, -0.48699, -0.283097, 0.284669, -0.400547, -0.420673, 0.098334, 0.136111, -0.167234, -0.075089, -0.094516, -0.079812, -0.168225, 0.260175, -0.408718, -0.466119, 0.098943, 0.098943, 0.098943, 0.138109, 0.138109, 0.138109, 0.138109, 0.138109, 0.138109, 0.142732, 0.142732, 0.142732, 0.137382, 0.118244, 0.114439, 0.118244, 0.137382, 0.150111, 0.150111, 0.150111]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H](C1)C[C@H](CF)OC2,"[-0.158939, 0.41445, -0.715303, -0.55653, 0.211449, -0.11434, 0.287404, -0.15099, -0.369548, 0.326641, -0.165545, -0.257446, -0.084688, -0.023484, -0.151661, -0.222905, 0.157263, 0.046645, -0.212794, -0.328741, 0.007835, 0.371682, 0.361224, 0.188395, 0.149443, 0.129783, 0.07787, 0.126231, 0.100883, 0.104086, 0.094341, 0.050823, 0.077316, 0.077902, 0.089318, 0.061929]"
COC1(OC)C=CC(OC)(OC)C(C(C)(C)C)=C1,"[-0.115369, -0.350622, 0.458325, -0.350622, -0.115369, -0.208762, -0.200499, 0.41736, -0.313833, -0.12255, -0.313833, -0.12255, -0.023406, 0.251973, -0.382367, -0.382367, -0.382367, -0.263087, 0.09705, 0.09705, 0.09705, 0.09705, 0.09705, 0.09705, 0.13784, 0.135932, 0.097121, 0.097121, 0.097121, 0.097121, 0.097121, 0.097121, 0.106247, 0.106247, 0.106247, 0.106247, 0.106247, 0.106247, 0.106247, 0.106247, 0.106247, 0.12492]"
COC(=O)C([NH3+])(Cc1ccc(O)cc1)C(F)(F)F,"[-0.136459, -0.211833, 0.549217, -0.52136, -0.004535, -0.452991, -0.251778, 0.051737, -0.113341, -0.240959, 0.336893, -0.582062, -0.240959, -0.113341, 0.710024, -0.223943, -0.223943, -0.223943, 0.127704, 0.127704, 0.127704, 0.412372, 0.412372, 0.412372, 0.147198, 0.147198, 0.11149, 0.139407, 0.477159, 0.139407, 0.11149]"
FC(F)(F)c1cc(-c2ccccc2)nc2nnnn12,"[-0.228664, 0.743451, -0.228664, -0.228664, 0.023121, -0.1948, 0.307519, 0.004067, -0.11248, -0.092163, -0.074483, -0.092163, -0.11248, -0.406748, 0.419033, -0.385942, -0.056269, -0.151224, 0.074101, 0.194364, 0.123792, 0.117804, 0.115895, 0.117804, 0.123792]"
S1C2=NC(=O)C(=C/c3c4c([nH]c3)cccc4)/C(=N/[H])N2N=C1C(C)C,"[0.054481, 0.318585, -0.613179, 0.589712, -0.665875, -0.219805, -0.000435, -0.060525, -0.037564, 0.159272, -0.251496, 0.050229, -0.188087, -0.103766, -0.122192, -0.129587, 0.407525, -0.646755, 0.349763, -0.005522, -0.274063, 0.161155, 0.080755, -0.364613, -0.364613, 0.111579, 0.381835, 0.115141, 0.133314, 0.106283, 0.107689, 0.114943, 0.092849, 0.118828, 0.118828, 0.118828, 0.118828, 0.118828, 0.118828]"
COc1cc(I)c(CC#N)cc1OC,"[-0.12184, -0.226277, 0.170465, -0.250929, -0.001064, -0.089454, 0.0831, -0.226997, 0.39933, -0.571786, -0.270971, 0.167761, -0.230399, -0.127022, 0.110302, 0.110302, 0.110302, 0.140407, 0.171774, 0.171774, 0.150314, 0.110302, 0.110302, 0.110302]"
COC(=O)Cn1c(=NC(=O)C2CC2)sc2cccc(OC)c12,"[-0.128152, -0.249413, 0.626965, -0.592184, -0.1908, -0.044369, 0.335946, -0.592368, 0.616782, -0.634581, -0.151078, -0.20395, -0.20395, 0.012872, -0.007447, -0.158906, -0.061618, -0.239353, 0.198769, -0.18989, -0.135767, 0.016211, 0.115467, 0.115467, 0.115467, 0.154499, 0.154499, 0.114029, 0.120082, 0.120082, 0.120082, 0.120082, 0.132999, 0.117491, 0.139831, 0.112067, 0.112067, 0.112067]"
Ic1conc1-c1ccccc1,"[-0.008955, -0.131946, 0.038698, -0.020683, -0.31481, 0.169498, 0.03777, -0.128989, -0.087656, -0.090423, -0.087656, -0.128989, 0.182677, 0.118052, 0.111668, 0.112026, 0.111668, 0.118052]"
CCOc1cc(CC#N)cc(C([NH3+])C(F)(F)F)c1O,"[-0.364383, 0.121332, -0.248888, 0.147684, -0.274845, 0.122307, -0.22728, 0.404008, -0.576195, -0.223949, -0.054744, -0.037455, -0.444206, 0.738355, -0.230185, -0.249338, -0.23648, 0.173718, -0.471386, 0.117474, 0.117474, 0.117474, 0.069644, 0.069644, 0.147357, 0.170953, 0.170953, 0.124045, 0.178944, 0.402022, 0.402022, 0.402022, 0.441904]"
CSc1c(Cl)nc(N2CCOCC2)nc1N1CCN(C)CC1,"[-0.347981, -0.045069, -0.230208, 0.33887, -0.138819, -0.558491, 0.507423, -0.154453, -0.067748, 0.038353, -0.348796, 0.036536, -0.06063, -0.52146, 0.36913, -0.153348, -0.057671, -0.050527, -0.232752, -0.231013, -0.052752, -0.045929, 0.13877, 0.13877, 0.13877, 0.094034, 0.094034, 0.077588, 0.077588, 0.077588, 0.077588, 0.094034, 0.094034, 0.080112, 0.080112, 0.073357, 0.073357, 0.096888, 0.096888, 0.096888, 0.073357, 0.073357, 0.080112, 0.080112]"
OC(c1ccccc1)C(F)(F)c1cnc2ccccn12,"[-0.600548, 0.082071, 0.028944, -0.135808, -0.093945, -0.098216, -0.093945, -0.135808, 0.460191, -0.231054, -0.231054, -0.116461, 0.028802, -0.570135, 0.309277, -0.197709, -0.056362, -0.158808, 0.001339, 0.031029, 0.443789, 0.075394, 0.115563, 0.109842, 0.108295, 0.109842, 0.115563, 0.134861, 0.151652, 0.128904, 0.141127, 0.14337]"
N#Cc1cccc2nc(Cc3ccccc3F)nn12,"[-0.428086, 0.282356, 0.105805, -0.139427, -0.046222, -0.155538, 0.299899, -0.572945, 0.394049, -0.228695, -0.004593, -0.126086, -0.117994, -0.072155, -0.231322, 0.239188, -0.159126, -0.41881, 0.139773, 0.175185, 0.146724, 0.168903, 0.128123, 0.13606, 0.112185, 0.111633, 0.114618, 0.146498]"
Fc1c(F)c(-c2c(OCC=O)cccc2)ccc1F,"[-0.110328, 0.053146, 0.154081, -0.123048, -0.038625, -0.039351, 0.223124, -0.236345, -0.051901, 0.408277, -0.498586, -0.2412, -0.068366, -0.135957, -0.11636, -0.094459, -0.229054, 0.201146, -0.136171, 0.124548, 0.124548, 0.070766, 0.133945, 0.110942, 0.108876, 0.113498, 0.132455, 0.160398]"
O=C([O-])c1c(Br)c2n(c1C1CC1)CCC2,"[-0.830253, 0.73089, -0.83876, -0.279177, -0.072251, -0.111793, 0.077643, -0.046047, 0.104117, -0.046787, -0.231772, -0.231772, -0.015294, -0.130537, -0.160574, 0.097944, 0.11387, 0.11387, 0.11387, 0.11387, 0.083468, 0.083468, 0.088006, 0.088006, 0.092997, 0.092997]"
CCN(C1CCN(C(=O)NC2CCCC2C)CC1)S(C)(=O)=O,"[-0.366768, 0.047305, -0.36763, 0.144262, -0.213567, -0.015349, -0.247978, 0.627547, -0.72544, -0.488377, 0.163661, -0.177072, -0.11538, -0.158657, 0.032545, -0.362765, -0.015349, -0.213567, 1.268689, -0.560691, -0.669496, -0.669496, 0.112398, 0.112398, 0.112398, 0.080308, 0.080308, 0.064677, 0.095138, 0.095138, 0.084164, 0.084164, 0.321578, 0.05465, 0.078857, 0.078857, 0.064233, 0.064233, 0.071149, 0.071149, 0.056851, 0.101753, 0.101753, 0.101753, 0.084164, 0.084164, 0.095138, 0.095138, 0.212354, 0.212354, 0.212354]"
S1C(=O)N(C)C(=O)C1Nc1c(C([O-])=O)cccc1,"[-0.101548, 0.484131, -0.526461, -0.153241, -0.205271, 0.518751, -0.518956, 0.02839, -0.511678, 0.213103, -0.144379, 0.690381, -0.826673, -0.757323, -0.085159, -0.110698, -0.072747, -0.179973, 0.133733, 0.132898, 0.129026, 0.119552, 0.285979, 0.10869, 0.111162, 0.11232, 0.12599]"
Nc1nc2c(C(=O)[O-])cc(NCc3ccccc3)cn2n1,"[-0.726269, 0.569262, -0.690161, 0.248423, -0.135248, 0.734618, -0.809594, -0.809454, -0.19066, 0.200305, -0.397299, -0.012597, 0.074337, -0.147386, -0.094726, -0.108402, -0.095465, -0.152161, -0.178504, 0.214196, -0.567412, 0.393805, 0.383506, 0.153929, 0.315365, 0.075649, 0.065616, 0.112455, 0.104301, 0.106703, 0.104508, 0.113005, 0.145354]"
P([O-])([O-])(=O)CC[C@@H]1[C@]2(C)[C@H]3[C@@H](C(C)(C)CCC2)[C@@H]1CC3,"[1.34836, -0.974765, -0.980275, -0.973842, -0.387155, -0.100381, -0.052365, 0.136927, -0.372103, -0.058304, -0.080461, 0.208955, -0.370083, -0.379661, -0.156017, -0.102481, -0.161771, -0.023628, -0.153043, -0.146463, 0.0567, 0.053937, 0.058644, 0.067324, 0.038139, 0.108473, 0.111313, 0.065504, 0.03195, 0.035196, 0.110994, 0.116132, 0.07472, 0.081714, 0.102888, 0.077686, 0.044081, 0.042971, 0.04133, 0.034507, 0.056995, 0.064007, 0.052733, 0.10429, 0.04539, 0.065283, 0.035654]"
CCOC(=O)C(CNC(N)=O)(c1ccccc1)c1ccccc1,"[-0.358767, 0.119742, -0.25285, 0.585637, -0.567192, -0.091774, -0.004101, -0.480738, 0.760764, -0.772438, -0.757406, 0.065552, -0.135249, -0.092851, -0.105334, -0.092851, -0.135249, 0.065552, -0.135249, -0.092851, -0.105334, -0.092851, -0.135249, 0.118803, 0.118803, 0.118803, 0.071913, 0.071913, 0.08772, 0.08772, 0.313418, 0.382179, 0.382179, 0.106781, 0.105123, 0.105008, 0.105123, 0.106781, 0.106781, 0.105123, 0.105008, 0.105123, 0.106781]"
CC(=CC(=O)N1CCOC[C@@H]1C)c1cccc(F)c1,"[-0.381207, 0.15064, -0.323436, 0.561053, -0.678274, -0.190553, -0.073029, 0.038946, -0.345594, -0.000891, 0.13875, -0.383725, 0.092844, -0.176817, -0.053709, -0.249229, 0.309047, -0.171924, -0.289091, 0.128056, 0.128056, 0.128056, 0.156912, 0.097612, 0.097612, 0.079677, 0.079677, 0.080884, 0.080884, 0.065827, 0.122149, 0.122149, 0.122149, 0.117511, 0.115719, 0.147987, 0.155281]"
Cc1sc(=N)[nH]c1-c1cc(Cl)c2c(c1)[C@@H](C)C(=O)N2,"[-0.33424, -0.019823, -0.082577, 0.441063, -0.889436, -0.362187, 0.096939, 0.052762, -0.190043, 0.058078, -0.10786, 0.119153, 0.009908, -0.16784, -0.088784, -0.333216, 0.589228, -0.646824, -0.394394, 0.122859, 0.122859, 0.122859, 0.369568, 0.370433, 0.1448, 0.131829, 0.131715, 0.119663, 0.119663, 0.119663, 0.374181]"
CN(C)c1ccc2nc3ccc(=N)cc-3sc2c1,"[-0.226469, -0.043057, -0.226469, 0.210793, -0.203421, -0.118012, 0.153329, -0.409538, 0.229309, -0.13194, -0.163281, 0.378549, -0.789554, -0.254104, 0.01301, 0.042584, 0.02035, -0.260644, 0.11137, 0.11137, 0.11137, 0.11137, 0.11137, 0.11137, 0.124799, 0.122759, 0.125611, 0.130893, 0.3312, 0.136025, 0.139056]"
Cc1nnc(C)n1NC(=O)N1c2ccccc2Sc2ccccc21,"[-0.42427, 0.348058, -0.429494, -0.429494, 0.348058, -0.42427, 0.025533, -0.356117, 0.627479, -0.616822, -0.239371, 0.140926, -0.158128, -0.086515, -0.090653, -0.127305, -0.012112, -0.046537, -0.012112, -0.127305, -0.090653, -0.086515, -0.158128, 0.140926, 0.158165, 0.158165, 0.158165, 0.158165, 0.158165, 0.158165, 0.342214, 0.13425, 0.116107, 0.117904, 0.128548, 0.128548, 0.117904, 0.116107, 0.13425]"
Cc1ncc(Br)c(Cl)c1Br,"[-0.413705, 0.307872, -0.393243, 0.071228, 0.003997, -0.06972, 0.106446, -0.057482, -0.048155, -0.049934, 0.139155, 0.139155, 0.139155, 0.125232]"
CCC(C)C(NC(=O)N(C)c1ccccc1)C(=O)[O-],"[-0.326743, -0.103345, 0.037218, -0.365257, 0.00207, -0.446008, 0.653409, -0.699527, -0.23294, -0.214787, 0.182602, -0.193401, -0.087388, -0.128733, -0.087388, -0.193401, 0.687444, -0.82915, -0.805762, 0.099258, 0.099258, 0.099258, 0.068129, 0.068129, 0.059194, 0.109304, 0.109304, 0.109304, 0.081404, 0.327347, 0.117689, 0.117689, 0.117689, 0.121927, 0.108978, 0.106321, 0.108978, 0.121927]"
CNS(=O)(=O)c1cccc(CNc2noc(C(C)(C)C)n2)c1,"[-0.149612, -0.513973, 1.209407, -0.658619, -0.654947, -0.11802, -0.082432, -0.077802, -0.1128, 0.086878, -0.011231, -0.391316, 0.495118, -0.475906, -0.097314, 0.398969, 0.185967, -0.379293, -0.379811, -0.380131, -0.568366, -0.133953, 0.104933, 0.121465, 0.088873, 0.370394, 0.128647, 0.126955, 0.131184, 0.09241, 0.082017, 0.342972, 0.12006, 0.116119, 0.124197, 0.12472, 0.115251, 0.114002, 0.11908, 0.121092, 0.12546, 0.139354]"
C=CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12,"[-0.319647, -0.063838, -0.025585, -0.156023, 0.556125, -0.671784, -0.052629, -0.199142, -0.184955, 0.489275, -0.622017, -0.171403, -0.204021, 0.59182, -0.645336, -0.103793, -0.215258, 0.227041, 0.145111, 0.145111, 0.107545, 0.114441, 0.114441, 0.123699, 0.123699, 0.123699, 0.125261, 0.125261, 0.125261, 0.132548, 0.132548, 0.132548]"
CC1=c2cc(C)ccc2=NC1C(=O)N(C)C(C)c1ccon1,"[-0.379046, 0.137824, -0.052028, -0.181831, 0.151222, -0.378956, -0.090304, -0.179157, 0.264044, -0.568695, -0.025934, 0.499655, -0.650532, -0.12731, -0.240256, 0.11628, -0.38245, 0.177202, -0.283913, 0.068592, -0.040685, -0.335041, 0.137111, 0.137111, 0.137111, 0.116, 0.123414, 0.123414, 0.123414, 0.127285, 0.127941, 0.145662, 0.123837, 0.123837, 0.123837, 0.092068, 0.130218, 0.130218, 0.130218, 0.179069, 0.169551]"
Nc1ncnc2c1ncn2C1OC(CO)C([NH3+])(O)C1O,"[-0.634349, 0.451738, -0.583948, 0.282526, -0.478089, 0.263287, -0.041575, -0.480676, 0.153336, -0.116805, 0.236998, -0.328544, 0.057432, 0.089618, -0.648497, 0.400914, -0.528319, -0.580334, 0.046303, -0.554006, 0.388871, 0.388871, 0.087977, 0.146611, 0.084062, 0.102836, 0.072634, 0.072634, 0.45244, 0.411307, 0.411307, 0.411307, 0.454292, 0.120073, 0.38777]"
CCc1nc(C2CC(=O)Nc3c2c(-c2ccccn2)nn3C)c(C)[nH]1,"[-0.310687, -0.166549, 0.354547, -0.606577, 0.052162, 0.034543, -0.304731, 0.645256, -0.682323, -0.403094, 0.208615, -0.178198, 0.075047, 0.223492, -0.165483, -0.019022, -0.141139, 0.111999, -0.451975, -0.492587, 0.169747, -0.244814, 0.15613, -0.386068, -0.344216, 0.104238, 0.104238, 0.104238, 0.09901, 0.09901, 0.082627, 0.135887, 0.135887, 0.377514, 0.132627, 0.118003, 0.126375, 0.095511, 0.13388, 0.13388, 0.13388, 0.128741, 0.128741, 0.128741, 0.362895]"
Clc1nc(C(=O)C2(CCC(C)(C)C)C[NH2+]CC2)ccc1Cl,"[-0.097316, 0.239808, -0.375876, 0.146353, 0.398516, -0.451596, 0.02489, -0.181376, -0.185151, 0.263462, -0.382716, -0.383402, -0.383739, -0.05474, -0.185934, 0.008107, -0.187198, -0.152039, -0.068046, 0.050168, -0.075667, 0.091563, 0.07883, 0.080934, 0.076553, 0.102717, 0.10831, 0.109715, 0.102003, 0.110791, 0.107864, 0.103806, 0.105287, 0.106287, 0.123376, 0.133053, 0.35853, 0.369413, 0.106635, 0.113011, 0.094989, 0.112113, 0.167569, 0.170144]"
CC(C)n1cccc1C(=O)OCc1cncs1,"[-0.388628, 0.203308, -0.388628, -0.005366, -0.031782, -0.212596, -0.175359, -0.077622, 0.574055, -0.604769, -0.285405, 0.047985, -0.027928, -0.022867, -0.395853, 0.025516, 0.073088, 0.118808, 0.118808, 0.118808, 0.063619, 0.118808, 0.118808, 0.118808, 0.131619, 0.13907, 0.134735, 0.103004, 0.103004, 0.137512, 0.167443]"
CCc1cc(C(C)n2cc(-c3cccc(OC)c3OC)nn2)on1,"[-0.315398, -0.127115, 0.253912, -0.330181, 0.187691, 0.090734, -0.38055, 0.143254, -0.128972, 0.132615, -0.032493, -0.154958, -0.079839, -0.223656, 0.15971, -0.207462, -0.131796, 0.096284, -0.23246, -0.136313, -0.343521, -0.203251, -0.071839, -0.369425, 0.1104, 0.106765, 0.10733, 0.10394, 0.097666, 0.197426, 0.139797, 0.135241, 0.130425, 0.125914, 0.178946, 0.109298, 0.113092, 0.128102, 0.105014, 0.104176, 0.114403, 0.094696, 0.110275, 0.092121]"
CCCCn1c(=O)[nH]c(C(=O)[O-])c(C(=O)[O-])c1=O,"[-0.324466, -0.07014, -0.154166, -0.016598, -0.216281, 0.665542, -0.675702, -0.378012, 0.153238, 0.666303, -0.769155, -0.743843, -0.318726, 0.740366, -0.812633, -0.817162, 0.540854, -0.620492, 0.098175, 0.098175, 0.098175, 0.068247, 0.068247, 0.08128, 0.08128, 0.090774, 0.090774, 0.37595]"
O=C(OCCCc1ccc(C)cc1)C[N+]1(C)CCCCC1,"[-0.567219, 0.633302, -0.283262, 0.070406, -0.154312, -0.165463, 0.094504, -0.160312, -0.168453, 0.146504, -0.370537, -0.169622, -0.158725, -0.262117, 0.219127, -0.280811, -0.071579, -0.14582, -0.126743, -0.14758, -0.068642, 0.078348, 0.080995, 0.087873, 0.086978, 0.08737, 0.086356, 0.10918, 0.110834, 0.115673, 0.116073, 0.11554, 0.109703, 0.110567, 0.200174, 0.187603, 0.142218, 0.141039, 0.162406, 0.112593, 0.118219, 0.082181, 0.101435, 0.073083, 0.083648, 0.10235, 0.086822, 0.127602, 0.120494]"
CCc1ccc(N2CCN(C(=O)C3(C)COC(=O)OC3)CC2)cc1,"[-0.323353, -0.114066, 0.077104, -0.150377, -0.207996, 0.163825, -0.217011, -0.035582, -0.040649, -0.148842, 0.485359, -0.649067, 0.012224, -0.392497, 0.029041, -0.297092, 0.799589, -0.713954, -0.287799, 0.015079, -0.048031, -0.045647, -0.203476, -0.143357, 0.099875, 0.099875, 0.099875, 0.074212, 0.074212, 0.109918, 0.115466, 0.081916, 0.081916, 0.095429, 0.095429, 0.133936, 0.133936, 0.133936, 0.106642, 0.106642, 0.106642, 0.106642, 0.095429, 0.095429, 0.081916, 0.081916, 0.115466, 0.109918]"
O=C1Nc2c(cc(-c3[nH]c(C#N)cc3)cc2)C(C)(C)OC1,"[-0.695431, 0.5818, -0.410784, 0.201162, -0.084024, -0.140902, 0.014752, 0.174938, -0.274867, 0.077905, 0.305066, -0.555675, -0.181243, -0.243894, -0.123188, -0.188732, 0.358716, -0.439289, -0.422806, -0.330066, -0.075751, 0.37665, 0.115525, 0.369178, 0.150752, 0.1516, 0.129188, 0.143662, 0.137679, 0.134914, 0.122792, 0.128762, 0.125834, 0.12823, 0.117319, 0.12023]"
Nc1cc(N)n2nc(-c3ccc(Cl)cc3)c(Br)c2n1,"[-0.699825, 0.510963, -0.479955, 0.435637, -0.640759, 0.029868, -0.435659, 0.143832, 0.036828, -0.100908, -0.159548, 0.158693, -0.149618, -0.159548, -0.100908, -0.182253, -0.075926, 0.285312, -0.633389, 0.375792, 0.375792, 0.182622, 0.381516, 0.381516, 0.119499, 0.140462, 0.140462, 0.119499]"
CSc1nc2ccccc2c(NC2CC2)c1C#N,"[-0.343879, -0.062599, 0.214977, -0.470002, 0.2293, -0.181536, -0.059439, -0.109609, -0.100475, -0.075912, 0.254857, -0.331347, 0.12896, -0.254764, -0.254764, -0.206947, 0.340931, -0.541463, 0.148386, 0.148386, 0.148386, 0.12563, 0.116086, 0.113801, 0.104622, 0.327755, 0.08756, 0.125775, 0.125775, 0.125775, 0.125775]"
N#CCc1ccc(NCc2c(C#N)oc3ccccc23)cc1,"[-0.582879, 0.401625, -0.22374, 0.06327, -0.139315, -0.21555, 0.239249, -0.41321, 0.006942, -0.006081, 0.100516, 0.285051, -0.454483, -0.192255, 0.221514, -0.195869, -0.071819, -0.113997, -0.102974, -0.051664, -0.21555, -0.139315, 0.159944, 0.159944, 0.117025, 0.123566, 0.316398, 0.089037, 0.089037, 0.148311, 0.11928, 0.116274, 0.12113, 0.123566, 0.117025]"
NC(=O)CSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,"[-0.670692, 0.680414, -0.715707, -0.317712, -0.005572, 0.218356, -0.469088, 0.044526, 0.494293, -0.690352, -0.238451, -0.222349, 0.486254, -0.664741, -0.033296, 0.015008, -0.087675, 0.062266, -0.147873, -0.084496, -0.104839, -0.089698, -0.14972, 0.376115, 0.376115, 0.171652, 0.171652, 0.401921, 0.387544, 0.124423, 0.124423, 0.117699, 0.108058, 0.105786, 0.108058, 0.117699]"
Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)N(C)CC1CCC1,"[-0.380323, 0.233273, -0.353983, 0.515184, -0.699495, -0.089288, -0.182061, 0.568368, -0.670138, -0.435851, 0.271279, -0.39303, -0.39303, 0.25945, -0.414865, -0.262602, 0.503994, -0.674154, -0.089884, -0.230985, -0.065939, 0.018725, -0.170465, -0.126807, -0.170465, 0.135673, 0.135673, 0.135673, 0.15641, 0.149481, 0.149481, 0.351941, 0.045103, 0.115338, 0.115338, 0.115338, 0.115338, 0.115338, 0.115338, 0.151574, 0.151574, 0.151574, 0.115856, 0.115856, 0.115856, 0.086314, 0.086314, 0.05359, 0.077162, 0.077162, 0.072236, 0.072236, 0.077162, 0.077162]"
Nc1cc(Cl)nc2ccc(Br)cc12,"[-0.606054, 0.346343, -0.375117, 0.346275, -0.155479, -0.575867, 0.237108, -0.147573, -0.121765, 0.105188, -0.144825, -0.171794, -0.07164, 0.377016, 0.377016, 0.168878, 0.128868, 0.133104, 0.15032]"
Cc1nnc(SC(c2ccccc2)c2ccccc2)n1N,"[-0.423423, 0.351183, -0.421285, -0.366566, 0.179146, -0.121652, -0.043241, 0.072239, -0.143848, -0.088144, -0.101176, -0.088144, -0.143848, 0.072239, -0.143848, -0.088144, -0.101176, -0.088144, -0.143848, 0.094285, -0.562099, 0.153401, 0.153401, 0.153401, 0.098359, 0.113345, 0.109428, 0.10849, 0.109428, 0.113345, 0.113345, 0.109428, 0.10849, 0.109428, 0.113345, 0.31643, 0.31643]"
CC[NH+]1CN2C(=O)NC3C2N(C1)C(=O)N3C1CCCCC1,"[-0.361353, 0.006306, -0.049498, 0.068671, -0.293689, 0.667229, -0.679617, -0.49961, 0.199336, 0.148719, -0.293689, 0.067772, 0.609816, -0.646433, -0.274142, 0.142073, -0.188642, -0.118935, -0.127615, -0.118935, -0.188642, 0.127832, 0.127832, 0.127832, 0.127714, 0.127714, 0.345005, 0.131041, 0.131041, 0.374977, 0.101315, 0.111944, 0.125423, 0.125423, 0.062389, 0.088931, 0.088931, 0.072181, 0.072181, 0.069475, 0.069475, 0.072181, 0.072181, 0.088931, 0.088931]"
Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1,"[-0.373797, 0.171351, -0.160454, -0.081334, -0.142107, 0.035209, 0.15315, -0.286129, -0.047914, -0.042998, 1.188238, -0.561885, -0.637922, -0.637922, -0.110566, 0.331205, -0.480274, -0.187183, 0.121296, 0.121296, 0.121296, 0.117559, 0.112839, 0.115061, 0.378815, 0.223869, 0.223869, 0.223869, 0.111563]"
Cc1cccc2c1C(NC(=O)c1cnn3c1CCCC3)C(=O)N2,"[-0.370399, 0.148096, -0.201918, -0.072412, -0.221894, 0.197134, -0.118653, 0.026506, -0.410337, 0.576122, -0.667793, -0.248881, 0.005804, -0.432332, 0.142978, 0.165274, -0.185105, -0.117455, -0.152068, -0.047656, 0.561942, -0.648135, -0.412041, 0.122768, 0.122768, 0.122768, 0.111162, 0.105613, 0.134164, 0.119256, 0.346972, 0.151614, 0.104953, 0.104953, 0.083534, 0.083534, 0.092623, 0.092623, 0.093732, 0.093732, 0.396452]"
COC(=O)c1ccc(-c2nc(O)c3c4ccccc4c(=O)[nH]n23)cc1,"[-0.127084, -0.242406, 0.597745, -0.616502, -0.081082, -0.080452, -0.115346, 0.038619, 0.212416, -0.612208, 0.396566, -0.509402, -0.112315, 0.083018, -0.138262, -0.055675, -0.109963, -0.073924, -0.113696, 0.541481, -0.650599, -0.295933, 0.106956, -0.124188, -0.071619, 0.110471, 0.10988, 0.120411, 0.124937, 0.128197, 0.479435, 0.115938, 0.121014, 0.118729, 0.113808, 0.357153, 0.132175, 0.12171]"
CCOC(=O)N1CCN(C(=O)CC2(n3cccc3)CCCCC2)CC1,"[-0.362322, 0.130728, -0.307618, 0.679131, -0.710085, -0.226926, -0.034823, -0.044321, -0.167305, 0.549748, -0.633399, -0.356316, 0.253796, -0.017229, -0.101917, -0.245292, -0.245292, -0.101917, -0.20742, -0.110868, -0.12331, -0.110868, -0.20742, -0.044321, -0.034823, 0.117983, 0.117983, 0.117983, 0.067744, 0.067744, 0.093644, 0.093644, 0.09274, 0.09274, 0.131411, 0.131411, 0.128375, 0.132275, 0.132275, 0.128375, 0.092145, 0.092145, 0.066528, 0.066528, 0.063301, 0.063301, 0.066528, 0.066528, 0.092145, 0.092145, 0.09274, 0.09274, 0.093644, 0.093644]"
Nc1c(Oc2cccnc2)ncnc1Oc1cccnc1,"[-0.644264, 0.01751, 0.355653, -0.229999, 0.206871, -0.142102, -0.113934, 0.09034, -0.395878, -0.006397, -0.504371, 0.26864, -0.504371, 0.355653, -0.229999, 0.206871, -0.142102, -0.113934, 0.09034, -0.395878, -0.006397, 0.354575, 0.354575, 0.156842, 0.134882, 0.09454, 0.128849, 0.098374, 0.156842, 0.134882, 0.09454, 0.128849]"
CCn1cc(C(=O)[O-])c(=O)c2nc(S(C)=O)sc12,"[-0.355691, 0.00545, 0.010862, 0.028759, -0.24136, 0.732624, -0.81613, -0.81277, 0.399142, -0.65698, 0.013025, -0.323226, 0.043135, 0.674996, -0.471412, -0.714923, 0.095508, 0.07289, 0.120707, 0.120707, 0.120707, 0.111144, 0.111144, 0.169298, 0.187465, 0.187465, 0.187465]"
COc1cc2c(cc1OC)C(=O)NC(c1csnn1)N2,"[-0.125778, -0.217801, 0.203261, -0.332242, 0.254908, -0.191945, -0.204991, 0.115443, -0.196815, -0.131987, 0.584947, -0.720843, -0.471837, 0.264653, 0.114827, -0.217186, 0.245467, -0.233736, -0.167996, -0.456856, 0.1039, 0.097343, 0.099912, 0.156565, 0.123787, 0.112331, 0.099921, 0.102348, 0.369483, 0.038865, 0.223965, 0.358085]"
NC(=O)c1cc(O)ccc1I,"[-0.669302, 0.634352, -0.716954, -0.056978, -0.236743, 0.345905, -0.559737, -0.226949, -0.089253, 0.002963, -0.10816, 0.387252, 0.387252, 0.146987, 0.476505, 0.156704, 0.126155]"
Nc1ccc2c(c1)C(O)n1nc(C(F)(F)F)nc1S2,"[-0.688181, 0.317608, -0.221113, -0.106122, -0.028966, -0.029804, -0.259796, 0.292534, -0.606168, 0.053281, -0.316492, 0.121772, 0.750507, -0.240851, -0.240851, -0.240851, -0.477377, 0.241421, -0.007298, 0.363345, 0.363345, 0.135787, 0.128188, 0.146892, 0.104174, 0.445015]"
CC([NH3+])c1nnc(-c2cccc(Br)c2F)o1,"[-0.396037, 0.159952, -0.463427, 0.329925, -0.322563, -0.333296, 0.367129, -0.111657, -0.0849, -0.090367, -0.089581, -0.015878, -0.077578, 0.249955, -0.135798, -0.196397, 0.140937, 0.140937, 0.140937, 0.151322, 0.40519, 0.40519, 0.40519, 0.140369, 0.13513, 0.14532]"
O=C(N1CCCC1)C1(c2nccnc2)N(C(=O)C(C)(C)C)CCC1,"[-0.633176, 0.442823, -0.154806, -0.007463, -0.136556, -0.129985, -0.01942, 0.075759, 0.1462, -0.319692, 0.049081, 0.056269, -0.353664, 0.052161, -0.183532, 0.473082, -0.596858, 0.16604, -0.382782, -0.375173, -0.380477, -0.014352, -0.131138, -0.182509, 0.075808, 0.072612, 0.081754, 0.087308, 0.087628, 0.080865, 0.078286, 0.067451, 0.109054, 0.111751, 0.108299, 0.110296, 0.123012, 0.113642, 0.117563, 0.103844, 0.110182, 0.118745, 0.111135, 0.125338, 0.087363, 0.073999, 0.081548, 0.1, 0.104294, 0.09839]"
C=CC[NH+](CC=C)Cn1nc2c(C)cc3ccc(OC)cc3n2c1=O,"[-0.307534, -0.064376, -0.049108, -0.029178, -0.049108, -0.064376, -0.307534, 0.033915, -0.048699, -0.390289, 0.251354, 0.063965, -0.358649, -0.158374, -0.011371, -0.087876, -0.240646, 0.293609, -0.22679, -0.133731, -0.314751, 0.196128, -0.167143, 0.566682, -0.594064, 0.143536, 0.143536, 0.120055, 0.12287, 0.12287, 0.338832, 0.12287, 0.12287, 0.120055, 0.143536, 0.143536, 0.145269, 0.145269, 0.126559, 0.126559, 0.126559, 0.142728, 0.129766, 0.135075, 0.110034, 0.110034, 0.110034, 0.145488]"
COc1ccc(C(=O)c2cc(C)sc2C)cc1OC,"[-0.137139, -0.176673, 0.175539, -0.220313, -0.081223, -0.056055, 0.46246, -0.584048, -0.124191, -0.23038, 0.100301, -0.360111, -0.006272, 0.090885, -0.367976, -0.197519, 0.143515, -0.252305, -0.132324, 0.105366, 0.105366, 0.105366, 0.141725, 0.115097, 0.14177, 0.12997, 0.12997, 0.12997, 0.133223, 0.133223, 0.133223, 0.133465, 0.105366, 0.105366, 0.105366]"
CC(=O)OC1N=C2Nc3c(ncn3C(C)=O)C(=O)N2C1OC(C)=O,"[-0.518303, 0.745964, -0.650615, -0.345694, 0.272401, -0.640261, 0.527132, -0.357606, 0.29917, -0.098299, -0.417645, 0.156423, -0.168147, 0.656399, -0.517225, -0.50584, 0.528018, -0.587629, -0.275213, 0.229285, -0.320611, 0.737825, -0.517318, -0.615169, 0.178567, 0.178567, 0.178567, 0.100786, 0.389547, 0.166109, 0.185959, 0.185959, 0.185959, 0.105626, 0.175771, 0.175771, 0.175771]"
CCC(C)(C)NC(=O)C(C)[NH+]1CCN(S(N)(=O)=O)CC1,"[-0.313905, -0.155692, 0.362929, -0.415291, -0.415291, -0.444569, 0.529443, -0.600868, 0.030168, -0.390021, -0.032901, -0.062112, -0.03838, -0.333791, 1.346679, -0.798537, -0.67203, -0.67203, -0.03838, -0.062112, 0.102366, 0.102366, 0.102366, 0.082089, 0.082089, 0.117592, 0.117592, 0.117592, 0.117592, 0.117592, 0.117592, 0.337587, 0.141038, 0.140434, 0.140434, 0.140434, 0.317195, 0.13395, 0.13395, 0.102263, 0.102263, 0.418944, 0.418944, 0.102263, 0.102263, 0.13395, 0.13395]"
C[NH2+]CC(=O)NCC(c1sccc1C)N(C)C,"[-0.20492, -0.110214, -0.164, 0.579685, -0.654829, -0.394731, -0.02809, 0.06708, -0.11009, 0.049155, -0.190311, -0.187683, 0.111626, -0.361511, -0.193691, -0.230422, -0.230106, 0.134435, 0.134267, 0.135522, 0.353588, 0.359005, 0.162452, 0.163851, 0.322786, 0.079275, 0.077913, 0.080531, 0.162536, 0.134834, 0.119044, 0.12591, 0.116825, 0.102181, 0.084663, 0.110473, 0.108687, 0.106376, 0.077897]"
N#Cc1nc2c(C#N)c(N)n(Cc3ccccc3)c2nc1C#N,"[-0.428228, 0.282092, 0.125486, -0.343771, 0.17088, -0.260349, 0.369597, -0.546252, 0.413077, -0.569507, -0.118845, -0.067739, 0.063319, -0.15461, -0.091562, -0.102519, -0.091242, -0.143616, 0.268372, -0.344309, 0.115666, 0.283655, -0.436608, 0.37625, 0.411174, 0.131173, 0.123028, 0.122162, 0.110402, 0.109252, 0.11132, 0.112251]"
O=C(N=[NH+]c1cc(C(C)C)c(O)c(C(C)C)c1)N,"[-0.685354, 0.705091, -0.221724, 0.083411, 0.142098, -0.165839, -0.042153, 0.099431, -0.359226, -0.361471, 0.286633, -0.40873, 0.004804, 0.110677, -0.366368, -0.368978, -0.176954, -0.656655, 0.352287, 0.172102, 0.06718, 0.109676, 0.111961, 0.114073, 0.114617, 0.109576, 0.115208, 0.43066, 0.063072, 0.11099, 0.104372, 0.108292, 0.109431, 0.112179, 0.105161, 0.135089, 0.409556, 0.425821]"
[NH+]12C3c4c(cc(N)cc4)C(C1CCCC2)C1C3CCC1,"[-0.07333, 0.065574, -0.070254, 0.05634, -0.281379, 0.313075, -0.721403, -0.254793, -0.111904, -0.098339, 0.099915, -0.180096, -0.122484, -0.153674, -0.026704, -0.017038, -0.046871, -0.15578, -0.116808, -0.172267, 0.328055, 0.107307, 0.133206, 0.365075, 0.357121, 0.123684, 0.11483, 0.102915, 0.095444, 0.102467, 0.084351, 0.078653, 0.083179, 0.087264, 0.098685, 0.108199, 0.106791, 0.066684, 0.062143, 0.07754, 0.07924, 0.072741, 0.072447, 0.080826, 0.079372]"
CCN(c1nc(C(C)(C)C)c(CO)s1)C(C)COC,"[-0.352377, 0.045523, -0.161201, 0.271009, -0.476644, 0.1423, 0.230547, -0.379652, -0.379652, -0.379652, -0.155425, 0.11622, -0.645586, -0.070274, 0.134804, -0.389979, 0.006666, -0.29313, -0.133669, 0.110854, 0.110854, 0.110854, 0.075814, 0.075814, 0.108787, 0.108787, 0.108787, 0.108787, 0.108787, 0.108787, 0.108787, 0.108787, 0.108787, 0.069583, 0.069583, 0.414463, 0.070771, 0.120833, 0.120833, 0.120833, 0.068239, 0.068239, 0.094507, 0.094507, 0.094507]"
CSc1ccc(NC(=O)c2cccnc2)cc1C#N,"[-0.345215, -0.100677, 0.024589, -0.102629, -0.15661, 0.265249, -0.399166, 0.562578, -0.606321, -0.10719, -0.038007, -0.133051, 0.115927, -0.409512, 0.092005, -0.205855, 0.021495, 0.321718, -0.51824, 0.144382, 0.144382, 0.144382, 0.135445, 0.135039, 0.349262, 0.13168, 0.134612, 0.102911, 0.114225, 0.18259]"
CC(Cc1cccs1)N(C)C(=O)CC1([NH3+])CCC1,"[-0.388527, 0.168903, -0.218428, 0.048223, -0.190458, -0.125305, -0.204737, 0.027225, -0.147203, -0.228136, 0.531809, -0.629831, -0.359912, 0.343131, -0.505509, -0.229029, -0.123511, -0.225668, 0.121754, 0.115626, 0.119754, 0.04864, 0.10633, 0.108014, 0.136254, 0.12916, 0.158411, 0.110307, 0.111956, 0.128305, 0.143811, 0.150922, 0.397055, 0.413513, 0.397198, 0.102157, 0.099185, 0.077615, 0.077722, 0.09934, 0.103936]"
CC(O)(CC(=O)NCC1COc2ccccc2O1)C(F)(F)F,"[-0.431535, 0.253459, -0.629483, -0.376257, 0.60543, -0.636091, -0.390172, -0.038169, 0.138686, -0.017059, -0.268566, 0.142304, -0.202899, -0.117106, -0.113685, -0.200466, 0.145154, -0.269939, 0.696309, -0.245326, -0.245326, -0.245326, 0.138554, 0.138554, 0.138554, 0.398213, 0.156495, 0.156495, 0.357146, 0.097321, 0.097321, 0.072597, 0.101927, 0.101927, 0.137605, 0.10912, 0.10912, 0.135114]"
CCOC(=O)c1c(COc2ccccc2)n(C)c(C)cc1=O,"[-0.367932, 0.122455, -0.292232, 0.650947, -0.607267, -0.316234, 0.191892, -0.026041, -0.246808, 0.261731, -0.231003, -0.074189, -0.143038, -0.074189, -0.231003, 0.01547, -0.242311, 0.286574, -0.413707, -0.359082, 0.466466, -0.69761, 0.119362, 0.119362, 0.119362, 0.076181, 0.076181, 0.107623, 0.107623, 0.132401, 0.109586, 0.105559, 0.109586, 0.132401, 0.13497, 0.13497, 0.13497, 0.148996, 0.148996, 0.148996, 0.159987]"
COc1cc(OC)c2c(O)cc(C(=O)NC3CC3)cc2c1,"[-0.125699, -0.243039, 0.29294, -0.348127, 0.270102, -0.293762, -0.123041, -0.172085, 0.324679, -0.503169, -0.31613, -0.008041, 0.557323, -0.70147, -0.401316, 0.151843, -0.262503, -0.262503, -0.218504, 0.129757, -0.305983, 0.107507, 0.107507, 0.107507, 0.154249, 0.098542, 0.098542, 0.098542, 0.456964, 0.15045, 0.34477, 0.080957, 0.122562, 0.122562, 0.122562, 0.122562, 0.124572, 0.138369]"
O=C([O-])Cc1c(C(F)(F)F)noc1-c1cccs1,"[-0.853563, 0.729886, -0.769346, -0.299185, -0.002248, -0.041331, 0.78318, -0.243652, -0.243652, -0.243652, -0.252504, -0.037335, 0.150283, -0.059817, -0.134357, -0.111421, -0.176648, 0.095754, 0.129455, 0.129455, 0.14311, 0.135735, 0.171855]"
CC(C)(C)OC(=O)NCc1cncc(N)c1C(=O)[O-],"[-0.433989, 0.454518, -0.427908, -0.433809, -0.390749, 0.74949, -0.688897, -0.476378, 0.018284, 0.052562, -0.0091, -0.415262, -0.027227, 0.25851, -0.681314, -0.194953, 0.700104, -0.789681, -0.800806, 0.121002, 0.124164, 0.128384, 0.126357, 0.122794, 0.123832, 0.124947, 0.120917, 0.131035, 0.360869, 0.090218, 0.084038, 0.08202, 0.104778, 0.363287, 0.327961]"
[NH3+]Cc1cnnn1Cc1ccc(Cl)cc1Cl,"[-0.420399, -0.012904, 0.074759, -0.105352, -0.303608, -0.194273, 0.129347, -0.100367, 0.007635, -0.093886, -0.161783, 0.174745, -0.125802, -0.226687, 0.122073, -0.097493, 0.399325, 0.399325, 0.399325, 0.131854, 0.131854, 0.174749, 0.133673, 0.133673, 0.121183, 0.145434, 0.163601]"
CCc1nc2ccccn2c1NCc1cc(OC)c(OC)c(OC)c1,"[-0.314824, -0.112947, 0.132947, -0.649745, 0.303792, -0.206147, -0.069201, -0.166236, 0.017007, -0.046984, 0.132446, -0.456967, -0.022379, 0.099685, -0.300214, 0.184765, -0.224506, -0.126299, 0.007648, -0.232278, -0.1409, 0.184765, -0.224506, -0.126299, -0.300214, 0.102135, 0.102135, 0.102135, 0.086976, 0.086976, 0.14305, 0.119758, 0.130794, 0.128696, 0.30586, 0.083782, 0.083782, 0.133339, 0.101227, 0.101227, 0.101227, 0.10249, 0.10249, 0.10249, 0.101227, 0.101227, 0.101227, 0.133339]"
CC(C)C(O)CCNC(=O)Nc1ccc(Cl)c(Br)c1,"[-0.36499, 0.045868, -0.36499, 0.226186, -0.643574, -0.219414, 0.05627, -0.461996, 0.696136, -0.695623, -0.462706, 0.274681, -0.193854, -0.13497, 0.077019, -0.131477, 0.062941, -0.110462, -0.246128, 0.107632, 0.107632, 0.107632, 0.054102, 0.107632, 0.107632, 0.107632, 0.028925, 0.413352, 0.096149, 0.096149, 0.055484, 0.055484, 0.353324, 0.366, 0.146966, 0.144417, 0.134939]"
Clc1sc(Cl)c2c1C(=O)CC2[NH+]1CC[NH+](C)CC1,"[0.000136, 0.070008, 0.125898, 0.005836, -0.004891, -0.042988, -0.151184, 0.531034, -0.557956, -0.34417, 0.12461, -0.032712, -0.104498, -0.075977, 0.036845, -0.249148, -0.068552, -0.082372, 0.179952, 0.171472, 0.146217, 0.331465, 0.151228, 0.142713, 0.161962, 0.14381, 0.34758, 0.139507, 0.156524, 0.142079, 0.151877, 0.142651, 0.147466, 0.163576]"
O=c1[nH]nc(-c2ccccc2)c2c1Nc1nnnn1C2c1ccccc1,"[-0.653185, 0.474748, -0.166686, -0.26485, 0.145412, 0.020151, -0.128514, -0.087388, -0.09217, -0.087388, -0.128514, -0.084158, 0.077737, -0.342808, 0.416591, -0.421368, -0.113579, -0.157563, 0.011535, 0.057939, 0.031962, -0.129881, -0.082652, -0.094825, -0.082652, -0.129881, 0.375491, 0.118773, 0.110914, 0.108712, 0.110914, 0.118773, 0.401617, 0.116169, 0.111777, 0.108721, 0.10963, 0.108721, 0.111777]"
Cn1cccc1C[NH+]1CCC2(CC1)CC([NH+](C)Cc1ccco1)C2,"[-0.242478, 0.0651, -0.11904, -0.230828, -0.256665, 0.053519, -0.105346, -0.007416, -0.037198, -0.218794, 0.174669, -0.215838, -0.029848, -0.263596, 0.133619, 0.009993, -0.255001, -0.124156, 0.173617, -0.231445, -0.205325, 0.030084, -0.173343, -0.274039, 0.138896, 0.118486, 0.121932, 0.133065, 0.132693, 0.147661, 0.13091, 0.137937, 0.331595, 0.118712, 0.098415, 0.116622, 0.097607, 0.100066, 0.112454, 0.116675, 0.116854, 0.118969, 0.111155, 0.09116, 0.331567, 0.15671, 0.140073, 0.148461, 0.147558, 0.152361, 0.167372, 0.151508, 0.131716, 0.12003, 0.11054]"
CCOC(=O)c1nnc2ccccc2c1NCc1cccnc1,"[-0.369645, 0.126026, -0.291676, 0.586869, -0.622649, -0.095267, -0.202413, -0.325353, 0.181965, -0.150089, -0.068608, -0.077273, -0.124637, -0.040481, 0.21943, -0.299053, -0.030084, 0.034255, -0.080958, -0.136341, 0.102718, -0.424484, 0.061354, 0.121342, 0.121342, 0.121342, 0.077423, 0.077423, 0.125343, 0.122673, 0.121397, 0.143447, 0.335795, 0.098146, 0.098146, 0.137199, 0.127729, 0.093683, 0.103963]"
N#Cc1nnn(-c2nccs2)c1C=Cc1ccccc1,"[-0.455878, 0.315341, 0.021532, -0.221868, -0.110735, 0.078109, 0.219201, -0.425503, 0.064989, -0.211704, 0.121106, 0.148103, -0.198358, -0.058959, 0.086737, -0.139089, -0.09545, -0.092285, -0.09545, -0.139089, 0.14004, 0.199417, 0.15323, 0.128041, 0.118488, 0.111604, 0.108337, 0.111604, 0.118488]"
[NH3+]C(CC1=c2ccccc2=NC1)C[NH+]1CCc2ccccc2C1,"[-0.465097, 0.185118, -0.26454, 0.097258, -0.051396, -0.114339, -0.107241, -0.045499, -0.190416, 0.258673, -0.561469, -0.075625, -0.124441, 0.0013, -0.038092, -0.183578, 0.05402, -0.154546, -0.098166, -0.10476, -0.144644, 0.026167, -0.077938, 0.394904, 0.394904, 0.394904, 0.111937, 0.138867, 0.138867, 0.122991, 0.116289, 0.119345, 0.127535, 0.147955, 0.147955, 0.151315, 0.151315, 0.336281, 0.124284, 0.124284, 0.110921, 0.110921, 0.11534, 0.106497, 0.109989, 0.114378, 0.133635, 0.133635]"
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2csnn2)NC(=O)N1,"[-0.409533, 0.306084, -0.31082, 0.581801, -0.588903, -0.410594, 0.270818, -0.207862, -0.053136, -0.19638, 0.174651, -0.153242, -0.281044, 0.148516, 0.12328, -0.23085, 0.221113, -0.242606, -0.1522, -0.46419, 0.713827, -0.756546, -0.453113, 0.143552, 0.143552, 0.143552, 0.340634, 0.119121, 0.116042, 0.13231, 0.167964, 0.098779, 0.214074, 0.377355, 0.373996]"
COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1OC,"[-0.128196, -0.210747, 0.171057, -0.262715, -0.122826, -0.061903, -0.021084, 0.037798, -0.28617, 0.237724, -0.374269, 0.353687, -0.57315, -0.295766, -0.104292, -0.051086, -0.177027, 0.188709, -0.506996, -0.006106, -0.243782, -0.130485, 0.106823, 0.106823, 0.106823, 0.125619, 0.114027, 0.073471, 0.077605, 0.077605, 0.150011, 0.463001, 0.136941, 0.114052, 0.090456, 0.090456, 0.43379, 0.100041, 0.100041, 0.100041]"
Clc1ccc(CC[C@]2(Cn3cncc3)O[C@H](C[NH3+])CO2)cc1,"[-0.16037, 0.145667, -0.161652, -0.135348, 0.104647, -0.160902, -0.258707, 0.434327, -0.182791, 0.04206, 0.108999, -0.546758, -0.040659, -0.121103, -0.365398, 0.151038, -0.024055, -0.451764, -0.003887, -0.35594, -0.123909, -0.161055, 0.131535, 0.122305, 0.091722, 0.086945, 0.100551, 0.109838, 0.130057, 0.134963, 0.130826, 0.130513, 0.157161, 0.079033, 0.113627, 0.109852, 0.404, 0.400232, 0.412427, 0.078042, 0.105964, 0.106259, 0.13171]"
O=C(N(CC#N)CC)[C@H]1[NH2+][C@@H](C)[C@@H](C(=O)NCc2ccccc2)C1,"[-0.60513, 0.459036, -0.129595, -0.089037, 0.355275, -0.51405, 0.003606, -0.361563, 0.044943, -0.228634, 0.199748, -0.409681, -0.152966, 0.569942, -0.654678, -0.40975, -0.004966, 0.06831, -0.148754, -0.093711, -0.109227, -0.09602, -0.151797, -0.194082, 0.157905, 0.179325, 0.106367, 0.094037, 0.118765, 0.111429, 0.124121, 0.146604, 0.337756, 0.376459, 0.104607, 0.133222, 0.135934, 0.124157, 0.131331, 0.350955, 0.085578, 0.078713, 0.10993, 0.106684, 0.106889, 0.106932, 0.115737, 0.087262, 0.122079]"
COc1nc(C(=O)NCCC(=O)N(C)C)cc2ccccc12,"[-0.129025, -0.218559, 0.409415, -0.505274, 0.12109, 0.537331, -0.678465, -0.382678, 0.060229, -0.294949, 0.54163, -0.69299, -0.080059, -0.221126, -0.221126, -0.248627, 0.118722, -0.14159, -0.07739, -0.094594, -0.104876, -0.08292, 0.108452, 0.108452, 0.108452, 0.353455, 0.076529, 0.076529, 0.13032, 0.13032, 0.113052, 0.113052, 0.113052, 0.113052, 0.113052, 0.113052, 0.147853, 0.119705, 0.116413, 0.116479, 0.114561]"
[O-]C(=O)c1ccc([C@@H]2c3c(ccc(C)c3)[C@@H]3[C@H]2CC[N@H+](CC)C3)cc1,"[-0.831213, 0.691034, -0.831595, -0.083775, -0.087476, -0.161528, 0.09677, -0.075679, 0.039782, 0.014465, -0.145043, -0.172242, 0.159794, -0.37597, -0.21074, -0.053401, -0.015056, -0.184643, -0.040789, 0.02516, -0.002189, -0.359475, -0.075919, -0.15004, -0.090403, 0.104723, 0.113033, 0.079978, 0.114731, 0.110407, 0.118644, 0.118475, 0.117219, 0.114531, 0.085416, 0.064198, 0.108189, 0.092563, 0.109849, 0.114736, 0.328573, 0.113215, 0.100892, 0.115695, 0.124592, 0.129909, 0.113237, 0.111506, 0.109809, 0.106056]"
CCCCNC(=O)NSc1nc(C)cc(C)n1,"[-0.324953, -0.070291, -0.159026, 0.046821, -0.443698, 0.697555, -0.72385, -0.488377, 0.054261, 0.346243, -0.492641, 0.40233, -0.415351, -0.328217, 0.40233, -0.415351, -0.492641, 0.096909, 0.096909, 0.096909, 0.063187, 0.063187, 0.077272, 0.077272, 0.072291, 0.072291, 0.331328, 0.363574, 0.139705, 0.139705, 0.139705, 0.155498, 0.139705, 0.139705, 0.139705]"
CCOc1ccc2c(C)nc(N=C(N)NC(C)=O)nc2c1,"[-0.365532, 0.116299, -0.265139, 0.299462, -0.243135, -0.062914, -0.125612, 0.364018, -0.416908, -0.472321, 0.584625, -0.741151, 0.670898, -0.655558, -0.47357, 0.690038, -0.501464, -0.611526, -0.634942, 0.284069, -0.324356, 0.117281, 0.117281, 0.117281, 0.06984, 0.06984, 0.135973, 0.121498, 0.141903, 0.141903, 0.141903, 0.38406, 0.38406, 0.295381, 0.167476, 0.167476, 0.167476, 0.144084]"
Brc1cc2c(cc1)O[C@@H]1C(C(=O)OCC)=CC[C@H]1C2=O,"[-0.138876, 0.08633, -0.111849, -0.161945, 0.263433, -0.181907, -0.085729, -0.281024, 0.166725, -0.165486, 0.616577, -0.614069, -0.295733, 0.126509, -0.364843, 0.001552, -0.14784, -0.162606, 0.478399, -0.536217, 0.134059, 0.152481, 0.140733, 0.082811, 0.069104, 0.069104, 0.118731, 0.118731, 0.118731, 0.135848, 0.114904, 0.114904, 0.138455]"
[O-]C(=O)/C=C/[C@@H]1[C@]2(C)[C@H]3[C@@H](C(C)(C)CCC2)[C@@H]1CC3,"[-0.858383, 0.735287, -0.844498, -0.318245, -0.006565, -0.064115, 0.153226, -0.390674, -0.061141, -0.080122, 0.205842, -0.382138, -0.389145, -0.170966, -0.108119, -0.174904, -0.023931, -0.164903, -0.156229, 0.129798, 0.086984, 0.06074, 0.105634, 0.112849, 0.104167, 0.067341, 0.060465, 0.106872, 0.10436, 0.103601, 0.099892, 0.107469, 0.102465, 0.066062, 0.067644, 0.06182, 0.058367, 0.071933, 0.070027, 0.06121, 0.069354, 0.074896, 0.073919, 0.071856]"
CC(C)(C)C1CCc2c(sc(=O)n2CC2(CO)COC2)C1,"[-0.38708, 0.234052, -0.389544, -0.384666, -0.02004, -0.144498, -0.175909, 0.091669, -0.055363, -0.062777, 0.4466, -0.609676, -0.121505, -0.069399, 0.036771, 0.07019, -0.603145, 0.014949, -0.378135, 0.009862, -0.16418, 0.106426, 0.106654, 0.108478, 0.109442, 0.107183, 0.104033, 0.106002, 0.104033, 0.112229, 0.058781, 0.081286, 0.086195, 0.098212, 0.10202, 0.099767, 0.102045, 0.062625, 0.061689, 0.438823, 0.082027, 0.076216, 0.073576, 0.087971, 0.091308, 0.094802]"
COCCc1nn(C)c(N)c1-c1nc2ccccc2s1,"[-0.130056, -0.314879, 0.080441, -0.208103, 0.214105, -0.483402, 0.102519, -0.241869, 0.324571, -0.678325, -0.293352, 0.258536, -0.45846, 0.18442, -0.165911, -0.097989, -0.101243, -0.13419, -0.01315, -0.04123, 0.087956, 0.103363, 0.087566, 0.05263, 0.053374, 0.1111, 0.095422, 0.133839, 0.132329, 0.118114, 0.371247, 0.372563, 0.126605, 0.110914, 0.11328, 0.127265]"
O=S(=O)(CCCS(=O)(=O)c1ccccc1)c1ccccc1,"[-0.675266, 1.140926, -0.675266, -0.318422, -0.057277, -0.318422, 1.140926, -0.675266, -0.675266, -0.125297, -0.080136, -0.086179, -0.060066, -0.086179, -0.080136, -0.125297, -0.080136, -0.086179, -0.060066, -0.086179, -0.080136, 0.176894, 0.176894, 0.092189, 0.092189, 0.176894, 0.176894, 0.128527, 0.124806, 0.122015, 0.124806, 0.128527, 0.128527, 0.124806, 0.122015, 0.124806, 0.128527]"
[NH3+]CC1CC(=O)N(c2ccc(Br)s2)C1,"[-0.444027, 0.008334, 0.008229, -0.316425, 0.565806, -0.622844, -0.14824, 0.126452, -0.2198, -0.147968, -0.00857, -0.067021, 0.02241, -0.045259, 0.398838, 0.398838, 0.398838, 0.107597, 0.107597, 0.089536, 0.147158, 0.147158, 0.149221, 0.152025, 0.096058, 0.096058]"
Nc1c(C(=O)NCc2cc(-c3ccccc3)on2)cn2ccccc12,"[-0.692483, 0.163262, -0.245672, 0.574892, -0.673888, -0.397658, -0.011801, 0.220303, -0.337593, 0.21198, 0.010308, -0.117932, -0.09689, -0.088345, -0.09689, -0.117932, -0.068452, -0.333373, -0.129346, 0.066147, -0.029658, -0.155719, -0.129235, -0.147952, 0.013869, 0.331305, 0.331305, 0.319527, 0.101272, 0.101272, 0.195656, 0.118597, 0.11529, 0.111849, 0.11529, 0.118597, 0.149476, 0.131894, 0.123811, 0.111363, 0.133552]"
O=C(Nc1ccc(NC(=O)n2cccn2)cc1)n1cccn1,"[-0.622743, 0.639587, -0.426009, 0.238944, -0.183493, -0.183493, 0.238944, -0.426009, 0.639587, -0.622743, 0.027217, -0.050953, -0.213938, 0.048072, -0.38842, -0.183493, -0.183493, 0.027217, -0.050953, -0.213938, 0.048072, -0.38842, 0.356781, 0.139834, 0.139834, 0.356781, 0.181115, 0.156931, 0.140733, 0.139834, 0.139834, 0.181115, 0.156931, 0.140733]"
CC[NH+](CC(C)C#N)Cn1nnc2ccccc2c1=O,"[-0.362513, -0.002469, -0.033063, -0.0846, 0.01338, -0.365426, 0.351929, -0.52879, -0.000619, -0.037921, -0.033779, -0.243364, 0.174471, -0.133158, -0.045751, -0.068215, -0.071547, -0.102404, 0.475384, -0.554544, 0.111558, 0.133987, 0.135695, 0.127921, 0.126022, 0.32825, 0.152039, 0.139614, 0.151483, 0.128274, 0.134238, 0.127669, 0.158451, 0.162491, 0.1426, 0.131834, 0.131086, 0.129788]"
Cc1c(S(N)(=O)=O)csc1S(N)(=O)=O,"[-0.38779, 0.208339, -0.196902, 1.301858, -0.802169, -0.676023, -0.676023, -0.132807, 0.224432, -0.301982, 1.308276, -0.815909, -0.658123, -0.658123, 0.142102, 0.142102, 0.142102, 0.412349, 0.412349, 0.196373, 0.407786, 0.407786]"
COc1ccc(Br)c(C(C)(O)C[NH3+])c1,"[-0.132425, -0.24166, 0.267789, -0.222634, -0.112051, 0.046065, -0.149433, -0.015296, 0.345198, -0.445981, -0.597887, -0.038033, -0.419331, -0.241697, 0.107946, 0.107946, 0.107946, 0.1397, 0.127291, 0.134641, 0.134641, 0.134641, 0.440245, 0.106925, 0.106925, 0.390788, 0.390788, 0.390788, 0.136162]"
CCC(CC)n1ccc(C(=O)OC(C)c2ccccn2)n1,"[-0.32453, -0.125764, 0.09294, -0.134812, -0.317687, 0.149353, -0.064425, -0.211201, 0.00943, 0.5995, -0.61559, -0.291905, 0.188593, -0.397435, 0.207304, -0.172061, -0.030917, -0.148103, 0.109141, -0.448983, -0.383082, 0.105793, 0.105793, 0.105793, 0.082757, 0.082757, 0.080709, 0.082757, 0.082757, 0.105793, 0.105793, 0.105793, 0.165922, 0.157789, 0.065071, 0.131405, 0.131405, 0.131405, 0.135316, 0.124698, 0.128669, 0.092056]"
COC(=O)C(NC(=O)c1ccccc1Cl)C(F)(F)F,"[-0.13312, -0.229245, 0.603345, -0.537501, -0.175556, -0.398289, 0.579957, -0.623361, -0.106708, -0.094219, -0.096171, -0.068478, -0.158697, 0.134522, -0.117338, 0.746973, -0.246396, -0.240694, -0.236667, 0.120153, 0.120153, 0.120153, 0.177744, 0.346737, 0.130757, 0.119352, 0.123185, 0.139414]"
O=c1n([C@@H]2O[C@]3(CO)[C@@H](OC3)[C@H]2O)cc(C)c(=O)[nH]1,"[-0.672753, 0.669997, -0.187445, 0.230627, -0.370874, 0.201669, 0.044506, -0.601159, 0.055884, -0.343154, -0.025765, 0.134328, -0.598503, 0.028797, -0.07273, -0.345036, 0.568983, -0.645159, -0.46785, 0.080833, 0.073878, 0.076679, 0.441547, 0.095645, 0.10487, 0.09104, 0.096592, 0.412084, 0.144782, 0.124384, 0.119889, 0.132588, 0.400825]"
CCN(C(=O)N1CCOCC1CC(=O)c1cccs1)C(C)C,"[-0.363192, 0.026213, -0.206139, 0.585, -0.690818, -0.298458, -0.061662, 0.041963, -0.335219, 0.006788, 0.117293, -0.324314, 0.50747, -0.552089, -0.149105, -0.090615, -0.118494, -0.151052, 0.104164, 0.223328, -0.391155, -0.391155, 0.115164, 0.115164, 0.115164, 0.076485, 0.076485, 0.090883, 0.090883, 0.072626, 0.072626, 0.071835, 0.071835, 0.071521, 0.133329, 0.133329, 0.136935, 0.141256, 0.175886, 0.047687, 0.117025, 0.117025, 0.117025, 0.117025, 0.117025, 0.117025]"
Clc1cc(NC(=O)O[NH+]=C2[C@H]3C[C@@H](C2)CC3)ccc1,"[-0.142434, 0.173682, -0.26762, 0.270757, -0.433851, 0.704611, -0.610862, -0.155819, -0.079564, 0.353923, -0.060825, -0.196223, 0.036333, -0.277062, -0.169778, -0.145409, -0.22463, -0.049115, -0.184786, 0.169039, 0.410759, 0.393924, 0.121751, 0.114163, 0.103871, 0.082076, 0.160053, 0.174334, 0.085046, 0.087444, 0.105164, 0.0908, 0.101316, 0.124691, 0.13424]"
O=C(OCCCC)C1=C(c2c3c([nH]c2C)cccc3)C(=O)N(C)C1=O,"[-0.618863, 0.634041, -0.296446, 0.063862, -0.167141, -0.065533, -0.326399, -0.307733, 0.037576, -0.133589, -0.03006, 0.167249, -0.30976, 0.301327, -0.413682, -0.193471, -0.099305, -0.123269, -0.124333, 0.504181, -0.5162, -0.181932, -0.198297, 0.539835, -0.565237, 0.078184, 0.078184, 0.083984, 0.083984, 0.065825, 0.065825, 0.098872, 0.098872, 0.098872, 0.395563, 0.147525, 0.147525, 0.147525, 0.135469, 0.10847, 0.107908, 0.112326, 0.122755, 0.122755, 0.122755]"
CC(CO)NC(=O)C1([NH+](C)Cc2ccccc2)Cc2ccccc2C1,"[-0.392955, 0.174056, 0.067714, -0.621142, -0.414744, 0.503973, -0.610476, 0.114537, -0.010649, -0.250909, -0.101727, 0.064763, -0.14341, -0.089348, -0.093346, -0.089348, -0.14341, -0.254496, 0.063989, -0.146882, -0.106732, -0.106732, -0.146882, 0.063989, -0.254496, 0.123286, 0.123286, 0.123286, 0.066522, 0.072121, 0.072121, 0.410127, 0.335078, 0.311247, 0.150138, 0.150138, 0.150138, 0.135534, 0.135534, 0.122364, 0.108617, 0.110753, 0.108617, 0.122364, 0.135472, 0.135472, 0.119457, 0.106296, 0.106296, 0.119457, 0.135472, 0.135472]"
Cc1ccc(NC(=O)C[NH+]2CCCC2)c2c1CC(C)(C)O2,"[-0.363405, 0.11654, -0.195699, -0.189876, 0.114526, -0.390912, 0.579562, -0.615314, -0.207209, 0.0226, -0.032642, -0.138862, -0.1394, -0.029844, 0.129238, -0.058064, -0.2427, 0.405555, -0.433719, -0.434069, -0.304129, 0.119374, 0.119374, 0.119374, 0.10945, 0.122412, 0.35744, 0.169929, 0.169929, 0.330496, 0.110099, 0.110099, 0.090626, 0.090626, 0.090626, 0.090626, 0.110099, 0.110099, 0.110845, 0.110845, 0.127575, 0.127575, 0.127575, 0.127575, 0.127575, 0.127575]"
COc1cc(-c2nnc3n2N=C(C(C)C)CS3)cc(OC)c1OC,"[-0.129611, -0.202729, 0.183895, -0.274915, 0.053014, 0.245065, -0.370174, -0.382815, 0.185521, 0.076151, -0.284755, 0.268652, 0.050826, -0.362096, -0.362096, -0.240756, 0.011748, -0.274915, 0.183895, -0.202729, -0.129611, 0.026908, -0.230531, -0.133607, 0.10597, 0.10597, 0.10597, 0.1247, 0.077258, 0.116268, 0.116268, 0.116268, 0.116268, 0.116268, 0.116268, 0.169191, 0.169191, 0.1247, 0.10597, 0.10597, 0.10597, 0.099066, 0.099066, 0.099066]"
O=C1CC(c2ccc(Br)cc2)C(=O)CN1,"[-0.741427, 0.610033, -0.291156, -0.125995, 0.0801, -0.12453, -0.140632, 0.110323, -0.152309, -0.140632, -0.12453, 0.504342, -0.541395, -0.115102, -0.379691, 0.142457, 0.142457, 0.14184, 0.124741, 0.132032, 0.132032, 0.124741, 0.13162, 0.13162, 0.369062]"
O=C([O-])C=C(c1ccc(F)c(F)c1F)C(F)(F)F,"[-0.784069, 0.722281, -0.831385, -0.201414, -0.10597, -0.038408, -0.091985, -0.223013, 0.206422, -0.129615, 0.06345, -0.106642, 0.156563, -0.115742, 0.772873, -0.253124, -0.253124, -0.253124, 0.158763, 0.139374, 0.167888]"
S(=O)(=O)(N)c1ccc(CC[NH2+]C2C(C)(C)C2(C)C)cc1,"[1.28774, -0.675777, -0.677253, -0.838129, -0.146302, -0.073303, -0.143467, 0.136001, -0.212928, -0.001309, -0.172696, -0.057551, 0.135596, -0.385646, -0.37147, 0.137209, -0.379487, -0.370665, -0.14448, -0.069546, 0.405165, 0.412558, 0.129285, 0.134074, 0.117774, 0.115803, 0.117879, 0.102329, 0.369006, 0.325823, 0.119364, 0.121914, 0.124951, 0.1171, 0.113341, 0.114939, 0.116779, 0.123207, 0.119302, 0.117758, 0.114408, 0.112128, 0.113845, 0.139, 0.125731]"
O=C(OC)/C(C#N)=C1\N=NNN1c1ccc(OC)cc1,"[-0.614735, 0.637786, -0.248913, -0.126484, -0.334151, 0.359188, -0.581352, 0.291965, -0.323628, 0.014848, -0.05035, 0.004412, 0.088198, -0.119321, -0.224972, 0.275145, -0.230421, -0.13041, -0.194721, -0.129783, 0.112017, 0.110953, 0.121613, 0.394229, 0.1471, 0.142604, 0.105909, 0.105791, 0.115648, 0.141977, 0.139859]"
O=C1Nc2c(cccc2C)N(CC)c2ncccc21,"[-0.68969, 0.583821, -0.388114, 0.077367, 0.097966, -0.189992, -0.087094, -0.171513, 0.092399, -0.369118, -0.239724, 0.050833, -0.363068, 0.3309, -0.379275, 0.112834, -0.168438, -0.022346, -0.185985, 0.355293, 0.12971, 0.108879, 0.110944, 0.121477, 0.125336, 0.12855, 0.076702, 0.072445, 0.092348, 0.109859, 0.112399, 0.100566, 0.134159, 0.129569]"
N(NC(=N)N)=C1[C@]2(c3ccccc3)C[C@@H]3C[C@H]1C[C@H](C2)C3,"[-0.251599, -0.387492, 0.671672, -0.960493, -0.734026, 0.152781, 0.057407, 0.058488, -0.168256, -0.109438, -0.123466, -0.108595, -0.132401, -0.204573, 0.039031, -0.183389, -0.018594, -0.184198, 0.040363, -0.20809, -0.192043, 0.30293, 0.365546, 0.377242, 0.381065, 0.108455, 0.105681, 0.10596, 0.106203, 0.101854, 0.080584, 0.084689, 0.054872, 0.081289, 0.079557, 0.078211, 0.079716, 0.08081, 0.056146, 0.081837, 0.085679, 0.075242, 0.073342]"
S(c1nc(N2CSCC2)cc(CCO)n1)C,"[-0.088084, 0.369214, -0.525951, 0.396332, -0.141978, -0.028734, -0.167185, -0.147303, -0.012256, -0.373774, 0.335502, -0.235898, 0.148771, -0.651955, -0.478561, -0.341242, 0.088118, 0.09884, 0.107697, 0.123992, 0.105515, 0.076782, 0.153865, 0.111953, 0.10766, 0.047738, 0.045126, 0.440734, 0.161078, 0.1381, 0.135903]"
CC1CN(C(=O)n2ccnc2)c2ccccc2S1,"[-0.358895, 0.063417, -0.064182, -0.222492, 0.615105, -0.606645, -0.100333, -0.096076, -0.016828, -0.477708, 0.143489, 0.126384, -0.164315, -0.102145, -0.092136, -0.13449, -0.00894, -0.129507, 0.124122, 0.124122, 0.124122, 0.089817, 0.109964, 0.109964, 0.162573, 0.137178, 0.1548, 0.136134, 0.113156, 0.11546, 0.124884]"
c1ccc2c(c1)[nH]c1c(N3CCOCC3)nnc(N3CCOCC3)c21,"[-0.085625, -0.128703, -0.116981, -0.025118, 0.194209, -0.197494, -0.308822, 0.100665, 0.222146, -0.17156, -0.076746, 0.04644, -0.357005, 0.04644, -0.076746, -0.343961, -0.338005, 0.269831, -0.225994, -0.062886, 0.057097, -0.357005, 0.057097, -0.062886, -0.118773, 0.111533, 0.110291, 0.105664, 0.136992, 0.343496, 0.090143, 0.090143, 0.070519, 0.070519, 0.070519, 0.070519, 0.090143, 0.090143, 0.081921, 0.081921, 0.070519, 0.070519, 0.070519, 0.070519, 0.081921, 0.081921]"
CC1CCC(=CC(=O)N2CC(n3cc(C(C)(C)O)nn3)C2)CC1,"[-0.364826, 0.081124, -0.15228, -0.179924, 0.229477, -0.382726, 0.552612, -0.66224, -0.210303, -0.077209, 0.06833, 0.151321, -0.142143, 0.078465, 0.410743, -0.432584, -0.432584, -0.652325, -0.332725, -0.206307, -0.077209, -0.179924, -0.15228, 0.100652, 0.100652, 0.100652, 0.040939, 0.074339, 0.074339, 0.096954, 0.096954, 0.13371, 0.101136, 0.101136, 0.128004, 0.17584, 0.126298, 0.126298, 0.126298, 0.126298, 0.126298, 0.126298, 0.437565, 0.101136, 0.101136, 0.096954, 0.096954, 0.074339, 0.074339]"
O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(c1nc(C)ccc1C(=O)N)C2,"[-0.684664, 0.691962, -0.346733, 0.177336, 0.059075, -0.279525, 0.154194, -0.18316, -0.114147, -0.114147, -0.18316, -0.079284, -0.136, 0.322197, -0.497496, 0.35071, -0.409273, -0.255082, -0.034218, -0.219602, 0.637312, -0.718602, -0.675081, -0.085943, 0.088961, 0.097664, 0.059992, 0.084913, 0.084913, 0.068958, 0.068958, 0.068958, 0.068958, 0.084913, 0.084913, 0.078182, 0.078182, 0.130269, 0.130269, 0.130269, 0.131898, 0.126526, 0.386995, 0.386995, 0.090823, 0.090823]"
N#CC(C(=O)c1cscn1)c1nc2cc(Cl)ccc2c(=O)[nH]1,"[-0.478154, 0.347341, -0.236237, 0.452697, -0.463732, 0.06776, -0.18912, 0.174497, 0.034802, -0.377276, 0.434361, -0.499531, 0.267371, -0.233476, 0.188526, -0.119289, -0.158022, -0.046693, -0.15034, 0.57925, -0.647157, -0.410021, 0.228402, 0.208857, 0.184032, 0.160368, 0.147861, 0.12769, 0.405232]"
COc1c(Cl)cc(Cl)cc1C1C[NH2+]CC(C)O1,"[-0.130281, -0.231514, 0.130246, 0.064631, -0.083442, -0.216852, 0.161396, -0.129154, -0.192836, -0.017095, 0.138252, -0.076812, -0.168543, -0.083719, 0.213446, -0.396239, -0.339129, 0.103231, 0.103231, 0.103231, 0.161524, 0.134421, 0.080266, 0.123081, 0.123081, 0.370084, 0.370084, 0.123652, 0.123652, 0.057393, 0.126904, 0.126904, 0.126904]"
COc1ccccc1C(C)=CC(=O)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C,"[-0.133732, -0.221294, 0.220013, -0.241693, -0.075761, -0.140973, -0.117122, -0.065399, 0.179383, -0.382119, -0.358694, 0.621745, -0.698792, -0.411636, 0.090606, -0.084502, -0.182003, 0.07806, -0.367051, 0.118544, 0.125213, -0.381341, -0.381341, 0.106471, 0.106471, 0.106471, 0.127974, 0.110435, 0.107303, 0.109362, 0.125586, 0.125586, 0.125586, 0.15129, 0.333913, 0.063186, 0.091744, 0.091977, 0.091977, 0.056393, 0.056393, 0.05288, 0.111482, 0.111482, 0.111482, 0.111482, 0.111482, 0.111482]"
CCCS(=O)(=O)c1cc(N)cc2c1CC(C(F)(F)F)O2,"[-0.320708, -0.044529, -0.325907, 1.146604, -0.673979, -0.661863, -0.124363, -0.256262, 0.336377, -0.706787, -0.316664, 0.240273, -0.046249, -0.202321, 0.010737, 0.726193, -0.247419, -0.254262, -0.241719, -0.263167, 0.111575, 0.106813, 0.106719, 0.077768, 0.079009, 0.162493, 0.159519, 0.138392, 0.374487, 0.361877, 0.166801, 0.12419, 0.113882, 0.142488]"
Cc1snc(SCC(=O)c2ccccc2Cl)c1C#N,"[-0.375378, 0.130669, 0.214209, -0.419675, 0.190583, -0.016253, -0.300054, 0.523459, -0.49723, -0.102858, -0.09438, -0.099034, -0.059865, -0.162307, 0.130021, -0.109237, -0.128226, 0.341091, -0.493289, 0.155519, 0.155519, 0.155519, 0.168909, 0.168909, 0.136656, 0.11996, 0.119808, 0.146956]"
[O-]C(=O)C(c1cc2c(cc1)c(=O)c1c(cccc1)cc2)=C,"[-0.834356, 0.693461, -0.810425, -0.048522, 0.102494, -0.186795, 0.099292, -0.081317, -0.10593, -0.131725, 0.46141, -0.55273, -0.076666, 0.093599, -0.138391, -0.078386, -0.087389, -0.111578, -0.143614, -0.138538, -0.282639, 0.124713, 0.123509, 0.12114, 0.118003, 0.113087, 0.112968, 0.118246, 0.120199, 0.120356, 0.145927, 0.140595]"
Clc1ccc(S(=O)(=O)N2C(=O)N(CCC)C(=O)C2)cc1,"[-0.117543, 0.187143, -0.146078, -0.036678, -0.13952, 1.172527, -0.583782, -0.569149, -0.358849, 0.629972, -0.599777, -0.232256, -0.005606, -0.10371, -0.321318, 0.564504, -0.576198, -0.166957, -0.046992, -0.147861, 0.155493, 0.138211, 0.096024, 0.093992, 0.07754, 0.080089, 0.107037, 0.103669, 0.104014, 0.166168, 0.169512, 0.149557, 0.156822]"
[NH3+]C1CCN(C(=O)Nc2cc(F)c(C(F)(F)F)c(F)c2)C1,"[-0.494389, 0.193088, -0.204726, -0.013645, -0.211257, 0.641216, -0.662082, -0.435469, 0.348788, -0.365378, 0.359171, -0.143212, -0.429674, 0.816373, -0.259084, -0.259084, -0.259084, 0.359171, -0.143212, -0.365378, -0.07984, 0.408512, 0.408512, 0.408512, 0.095471, 0.110137, 0.110137, 0.087308, 0.087308, 0.345161, 0.179524, 0.179524, 0.093801, 0.093801]"
CC(C)Cn1c(=O)c(C(=O)Nc2nccs2)c(O)c2ccccc12,"[-0.363195, 0.105044, -0.363195, -0.058403, -0.148368, 0.51626, -0.651565, -0.365475, 0.606442, -0.593144, -0.409993, 0.346742, -0.50033, 0.049954, -0.251186, 0.052659, 0.357284, -0.444937, -0.125078, -0.107307, -0.115632, -0.045094, -0.196059, 0.196407, 0.106347, 0.106347, 0.106347, 0.051838, 0.106347, 0.106347, 0.106347, 0.093617, 0.093617, 0.364762, 0.120036, 0.177737, 0.45058, 0.140106, 0.118963, 0.121629, 0.137206]"
O=C(N)c1c(N[C@H]2C(C)(C)[C@H]([NH3+])CC2)c2n(nc1)ccc2,"[-0.685272, 0.613754, -0.69487, -0.280919, 0.235576, -0.332657, 0.100902, 0.117052, -0.395123, -0.393332, 0.153988, -0.470633, -0.191883, -0.174508, 0.005544, 0.206789, -0.399575, 0.070589, -0.113995, -0.177639, -0.221786, 0.374468, 0.385642, 0.279, 0.073491, 0.12267, 0.12406, 0.126195, 0.12451, 0.110213, 0.108744, 0.078483, 0.391327, 0.403365, 0.397083, 0.101425, 0.091675, 0.093972, 0.096006, 0.128038, 0.142733, 0.141486, 0.133414]"
CN(n1cnc2ccsc2c1=O)S(C)(=O)=O,"[-0.245368, -0.217554, -0.020771, 0.193355, -0.441878, 0.251602, -0.184684, -0.129389, 0.131073, -0.230815, 0.502368, -0.61591, 1.247293, -0.568538, -0.624646, -0.624646, 0.134598, 0.134598, 0.134598, 0.145089, 0.158078, 0.185526, 0.228673, 0.228673, 0.228673]"
CCn1c(C)cc(C)c(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)c1=O,"[-0.356524, 0.028104, -0.105711, 0.292275, -0.419454, -0.327471, 0.235461, -0.378148, -0.310418, 0.535933, -0.672826, -0.145676, -0.029685, -0.135264, -0.222671, 0.287428, -0.119074, -0.164823, -0.207997, 0.687512, -0.690932, -0.354385, -0.113281, 0.484262, -0.683299, 0.118181, 0.118181, 0.118181, 0.090254, 0.090254, 0.146615, 0.146615, 0.146615, 0.145048, 0.134798, 0.134798, 0.134798, 0.087114, 0.087114, 0.086617, 0.086617, 0.108881, 0.108881, 0.110689, 0.110689, 0.116928, 0.116928, 0.116928, 0.112467, 0.112467]"
CCC(C(=O)[O-])C(C)CC(=O)Nc1ccccc1Cl,"[-0.326513, -0.08672, -0.154258, 0.713981, -0.806783, -0.873663, 0.097043, -0.366114, -0.320731, 0.62323, -0.655307, -0.429522, 0.176951, -0.164266, -0.092909, -0.092886, -0.154361, 0.059315, -0.118476, 0.100516, 0.100516, 0.100516, 0.068556, 0.068556, 0.073944, 0.042705, 0.109395, 0.109395, 0.109395, 0.125569, 0.125569, 0.343457, 0.128499, 0.11477, 0.117589, 0.133043]"
COc1ccccc1N1CC[NH+](CC(C)(C)C#N)CC1,"[-0.131304, -0.219428, 0.179087, -0.234036, -0.093241, -0.128189, -0.179098, 0.061598, -0.219477, -0.057363, -0.07146, 0.004043, -0.114941, 0.194919, -0.408708, -0.408708, 0.327666, -0.51605, -0.07146, -0.057363, 0.10634, 0.10634, 0.10634, 0.12718, 0.109326, 0.107089, 0.121099, 0.094971, 0.094971, 0.13295, 0.13295, 0.308985, 0.142675, 0.142675, 0.142296, 0.142296, 0.142296, 0.142296, 0.142296, 0.142296, 0.13295, 0.13295, 0.094971, 0.094971]"
O=C(OCC)[C@@H](C(=O)Nc1c2nc[nH]c2ccc1)CC=C,"[-0.62328, 0.639621, -0.263223, 0.121295, -0.371374, -0.270784, 0.583005, -0.604186, -0.385305, 0.186033, 0.051229, -0.542932, 0.192833, -0.297587, 0.151967, -0.212604, -0.087806, -0.227676, -0.128652, -0.026702, -0.351441, 0.076295, 0.076295, 0.121202, 0.121202, 0.121202, 0.164847, 0.337741, 0.135162, 0.391381, 0.132883, 0.111679, 0.12003, 0.096026, 0.096026, 0.089651, 0.137972, 0.137972]"
Cc1cc(Cl)c2nc(C(C)C)c(C(C)O)n2c1,"[-0.367654, 0.127011, -0.203521, 0.056902, -0.096898, 0.2189, -0.578705, 0.13931, 0.082701, -0.349929, -0.349929, -0.06992, 0.279339, -0.416545, -0.642355, 0.041745, -0.09633, 0.125714, 0.125714, 0.125714, 0.151707, 0.059399, 0.105844, 0.105844, 0.105844, 0.105844, 0.105844, 0.105844, 0.060353, 0.127362, 0.127362, 0.127362, 0.424239, 0.135886]"
O=C(N/N=C/[C@H]1[C@H]2C[C@@H](C1)CC2)Cc1ccccc1,"[-0.686872, 0.600346, -0.272197, -0.243074, 0.062474, -0.032173, -0.004072, -0.209684, 0.02478, -0.185408, -0.155093, -0.157792, -0.312213, 0.122952, -0.161398, -0.093515, -0.113378, -0.093515, -0.161398, 0.345869, 0.105033, 0.06303, 0.061771, 0.086382, 0.086382, 0.055244, 0.079941, 0.079941, 0.070358, 0.070358, 0.073406, 0.073406, 0.133096, 0.133096, 0.116043, 0.106728, 0.108369, 0.106728, 0.116043]"
s1c(NC(=O)C)nc(CCc2ccc([NH+]=CN)cc2)c1,"[0.04143, 0.331521, -0.422012, 0.692514, -0.67269, -0.499287, -0.520404, 0.250877, -0.176428, -0.160525, 0.093387, -0.131107, -0.206261, 0.200817, -0.328478, 0.366379, -0.550778, -0.189415, -0.131458, -0.309955, 0.385161, 0.164997, 0.171668, 0.171553, 0.100084, 0.094667, 0.087334, 0.088754, 0.119372, 0.147588, 0.38905, 0.14783, 0.408138, 0.408484, 0.136679, 0.114607, 0.185909]"
COc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,"[-0.134494, -0.180159, 0.427506, -0.523892, 0.578578, -0.648024, -0.229137, -0.050352, 0.076096, -0.145214, -0.096301, -0.106437, -0.097364, -0.146434, 0.608712, -0.609239, -0.220655, -0.045617, 0.071129, -0.150499, -0.09315, -0.104272, -0.09745, -0.141103, 0.127203, 0.121872, 0.121443, 0.18637, 0.105317, 0.103742, 0.107098, 0.107774, 0.106259, 0.108885, 0.108328, 0.107143, 0.105869, 0.110878, 0.107377, 0.106479, 0.108362, 0.107375]"
O=C1/C=C\C(C)(C)C/C=C(/C)CC[C@@H]([NH+](C)C)[C@H]1C,"[-0.520055, 0.49173, -0.265774, -0.063062, 0.221525, -0.387466, -0.383623, -0.177717, -0.196903, 0.130378, -0.376207, -0.155979, -0.186331, 0.093097, 0.044779, -0.246372, -0.232735, -0.101357, -0.356302, 0.135261, 0.09695, 0.113138, 0.113591, 0.116815, 0.113311, 0.11921, 0.114742, 0.093138, 0.083943, 0.093605, 0.11827, 0.115979, 0.112565, 0.092461, 0.091296, 0.093853, 0.088233, 0.103597, 0.332156, 0.141294, 0.138776, 0.146455, 0.144194, 0.137285, 0.135956, 0.11454, 0.128104, 0.113843, 0.125812]"
S([C@@H](C(=O)NC(=O)NCC)C)Cc1c(C)cccc1,"[-0.180537, -0.080464, 0.609224, -0.609206, -0.503688, 0.730948, -0.733993, -0.457037, 0.079766, -0.366257, -0.336669, -0.174627, 0.051973, 0.108506, -0.368275, -0.167383, -0.098805, -0.112617, -0.149209, 0.145269, 0.364059, 0.374997, 0.080754, 0.080754, 0.11108, 0.11108, 0.11108, 0.120753, 0.120753, 0.120753, 0.115941, 0.115941, 0.116861, 0.116861, 0.116861, 0.110945, 0.106179, 0.10799, 0.109442]"
c1ccc(N2CCN(c3nccnc3C3=NCCN3)CC2)cc1,"[-0.151131, -0.084346, -0.220082, 0.184257, -0.203182, -0.042723, -0.045612, -0.145293, 0.273288, -0.395947, 0.078611, 0.008712, -0.34996, 0.037194, 0.352528, -0.621478, 0.020667, 0.013154, -0.399411, -0.045612, -0.042723, -0.220082, -0.084346, 0.102746, 0.105616, 0.117408, 0.08547, 0.08547, 0.083465, 0.083465, 0.112064, 0.106474, 0.079574, 0.079574, 0.069378, 0.069378, 0.342538, 0.083465, 0.083465, 0.08547, 0.08547, 0.117408, 0.105616]"
CCC1(C)Nc2cc(C)c(C)cc2N(C(C)(C)C(=O)[O-])C1=O,"[-0.315813, -0.145468, 0.188284, -0.390849, -0.485823, 0.145852, -0.272016, 0.100335, -0.361247, 0.076494, -0.355665, -0.235722, 0.083132, -0.196219, 0.200368, -0.394932, -0.394932, 0.658261, -0.817191, -0.8067, 0.467166, -0.593644, 0.106104, 0.106104, 0.106104, 0.083714, 0.083714, 0.122498, 0.122498, 0.122498, 0.310768, 0.133196, 0.114243, 0.114243, 0.114243, 0.114243, 0.114243, 0.114243, 0.118183, 0.124248, 0.124248, 0.124248, 0.124248, 0.124248, 0.124248]"
S(=O)(=O)(NC(=O)C[NH3+])c1sc2c(n1)ccc(O)c2,"[1.23009, -0.596637, -0.597544, -0.555673, 0.626125, -0.594993, -0.121375, -0.444213, -0.040256, 0.106119, 0.016704, 0.149022, -0.300445, -0.109278, -0.234069, 0.362474, -0.548472, -0.268144, 0.389256, 0.174474, 0.174979, 0.408181, 0.419468, 0.407269, 0.141867, 0.156517, 0.482007, 0.166548]"
Cc1ccnc2c1c1c(n2-c2ccccc2)C(C)[NH2+]CC1,"[-0.375423, 0.19213, -0.251652, 0.105552, -0.477628, 0.281177, -0.135049, -0.058798, 0.03677, -0.122935, 0.178982, -0.17872, -0.07877, -0.106468, -0.07877, -0.17872, 0.147758, -0.393251, -0.220419, 0.00132, -0.167175, 0.128212, 0.128212, 0.128212, 0.123659, 0.087872, 0.13435, 0.114335, 0.111075, 0.114335, 0.13435, 0.109487, 0.130223, 0.130223, 0.130223, 0.374687, 0.374687, 0.107606, 0.107606, 0.105368, 0.105368]"
S1c2nc(SC)nc(N(C)C)c2C(O)n2c3c(nc21)cccc3,"[0.007492, 0.2265, -0.466301, 0.376425, -0.059439, -0.341424, -0.505263, 0.353302, -0.02736, -0.227113, -0.232964, -0.220514, 0.343786, -0.621038, -0.16291, 0.104171, 0.169843, -0.566362, 0.272745, -0.167266, -0.1147, -0.10412, -0.174766, 0.137846, 0.163561, 0.136507, 0.120358, 0.113021, 0.105998, 0.116844, 0.115954, 0.125478, 0.068824, 0.449105, 0.126984, 0.110321, 0.110311, 0.136163]"
CN(Cc1ccccc1)C(=O)CNC(=O)c1cc2c(s1)SCC2,"[-0.234803, -0.093244, -0.071606, 0.077298, -0.150315, -0.093896, -0.107483, -0.093896, -0.150315, 0.50556, -0.642971, -0.120343, -0.362012, 0.586185, -0.713933, -0.146544, -0.167271, 0.044852, -0.079307, 0.093928, -0.076223, -0.109643, -0.127732, 0.121024, 0.121024, 0.121024, 0.09435, 0.09435, 0.108454, 0.106154, 0.107181, 0.106154, 0.108454, 0.118965, 0.118965, 0.331376, 0.160266, 0.109573, 0.109573, 0.098416, 0.098416]"
[O-]C(=O)CCC(=O)Nc1ccc(C(=C(C#N)C#N)C)cc1,"[-0.823354, 0.752197, -0.871415, -0.26282, -0.257442, 0.613516, -0.614152, -0.435679, 0.260766, -0.195532, -0.102736, -0.00433, 0.228929, -0.105979, 0.323347, -0.479025, 0.325744, -0.473805, -0.404397, -0.108969, -0.19025, 0.109458, 0.111012, 0.124392, 0.124683, 0.369394, 0.124667, 0.126071, 0.171605, 0.142755, 0.158085, 0.121871, 0.141392]"
O=C1c2c(cccc2)OC(CCC)C1n1cncc1,"[-0.537577, 0.452377, -0.178339, 0.27707, -0.223403, -0.031726, -0.135696, -0.057476, -0.262686, 0.160752, -0.197804, -0.065905, -0.32532, -0.087258, 0.006874, 0.100577, -0.539651, -0.031512, -0.123328, 0.14769, 0.120335, 0.117575, 0.115346, 0.07433, 0.095386, 0.088341, 0.065752, 0.068389, 0.100674, 0.098723, 0.099719, 0.162703, 0.157464, 0.128069, 0.159536]"
COC(=O)c1cnc(Oc2cccc3cccnc23)cc1C(F)(F)F,"[-0.127472, -0.24532, 0.590765, -0.581523, -0.143602, 0.142987, -0.433336, 0.450655, -0.238767, 0.170085, -0.184582, -0.069749, -0.110276, 0.044401, -0.110276, -0.145902, 0.124163, -0.40339, 0.109009, -0.237493, -0.04647, 0.76542, -0.245689, -0.245689, -0.245689, 0.115356, 0.115356, 0.115356, 0.118978, 0.155564, 0.121167, 0.128322, 0.128322, 0.131089, 0.098359, 0.189871]"
Cc1nc(N2CCC(Cc3ccc(CO)cc3)C2)c(Cl)c(=O)[nH]1,"[-0.450944, 0.51033, -0.55186, 0.323414, -0.070544, -0.017142, -0.174641, 0.034148, -0.204588, 0.101922, -0.152712, -0.154462, 0.052141, 0.092702, -0.620739, -0.142938, -0.154065, -0.064816, -0.221611, -0.089002, 0.5319, -0.727315, -0.414972, 0.155886, 0.155886, 0.155886, 0.072395, 0.072395, 0.088873, 0.088873, 0.060416, 0.089797, 0.089797, 0.110006, 0.10412, 0.059027, 0.059027, 0.434719, 0.10412, 0.110006, 0.080029, 0.080029, 0.394508]"
Cc1ccc(S(=O)Cc2ccsc2C#N)cc1,"[-0.380552, 0.174601, -0.152109, -0.099167, -0.066016, 0.577708, -0.702187, -0.296488, 0.126749, -0.15684, -0.141126, 0.133056, -0.11992, 0.332754, -0.49785, -0.099167, -0.152109, 0.123976, 0.123976, 0.123976, 0.122959, 0.120888, 0.158848, 0.158848, 0.152131, 0.189214, 0.120888, 0.122959]"
Clc1c(C)sc(C(=O)Nc2[n-]nnn2)c1OC(C)C,"[-0.046073, -0.056505, 0.070079, -0.362516, 0.077695, -0.271172, 0.603794, -0.61645, -0.443736, 0.490611, -0.471206, -0.234373, -0.250886, -0.458706, 0.204478, -0.280562, 0.295231, -0.405422, -0.397653, 0.138682, 0.144341, 0.137446, 0.369609, 0.0448, 0.104942, 0.123839, 0.124724, 0.121938, 0.121852, 0.121196]"
[NH3+]C(C(=O)[O-])C(c1ccc(Cl)cc1)C(F)(F)F,"[-0.440218, 0.05482, 0.66458, -0.793838, -0.758503, -0.262147, 0.065551, -0.115268, -0.156036, 0.155615, -0.147559, -0.156036, -0.115268, 0.773266, -0.254995, -0.254995, -0.254995, 0.390494, 0.390494, 0.390494, 0.133075, 0.149131, 0.132539, 0.13863, 0.13863, 0.132539]"
CC(CC#N)Sc1ccccc1NC(=O)N1CCCC(C)C1CO,"[-0.37164, 0.103425, -0.224253, 0.389784, -0.571407, -0.161754, -0.028088, -0.118335, -0.111759, -0.071896, -0.183091, 0.220393, -0.451435, 0.631075, -0.660214, -0.247222, -0.012385, -0.137878, -0.152614, 0.036779, -0.36038, 0.055458, 0.072615, -0.623252, 0.117514, 0.117514, 0.117514, 0.092973, 0.170613, 0.170613, 0.112928, 0.11218, 0.112989, 0.128757, 0.290307, 0.077465, 0.077465, 0.083985, 0.083985, 0.077691, 0.077691, 0.062155, 0.106732, 0.106732, 0.106732, 0.066373, 0.064238, 0.064238, 0.378694]"
Cc1cc(O)c(C(O)C(C)[NH+]2CC[NH2+]CC2)c(C)c1Cl,"[-0.367239, 0.136972, -0.312377, 0.291891, -0.491837, -0.162874, 0.183657, -0.613551, 0.07909, -0.391032, -0.04152, -0.077474, -0.037766, -0.195353, -0.037766, -0.077474, 0.090953, -0.370837, -0.012398, -0.127774, 0.12196, 0.12196, 0.12196, 0.151079, 0.460534, 0.088991, 0.401186, 0.097129, 0.132675, 0.132675, 0.132675, 0.33801, 0.143158, 0.143158, 0.133727, 0.133727, 0.375843, 0.375843, 0.133727, 0.133727, 0.143158, 0.143158, 0.124881, 0.124881, 0.124881]"
COc1cc(C)c(Cl)c(C)c1-c1nnc(C[NH3+])s1,"[-0.133165, -0.214771, 0.247522, -0.298161, 0.153865, -0.372694, -0.006662, -0.114884, 0.112876, -0.371285, -0.161119, 0.177998, -0.279549, -0.266397, 0.157206, -0.015374, -0.424757, 0.06016, 0.108675, 0.117438, 0.108312, 0.141741, 0.131822, 0.127056, 0.122521, 0.124724, 0.125567, 0.13181, 0.153193, 0.153609, 0.395717, 0.412232, 0.394775]"
CC(C)C[NH2+]CC1CCCCN1c1nnnn1C,"[-0.369445, 0.097912, -0.369445, -0.045926, -0.165575, -0.065744, 0.102554, -0.189695, -0.113482, -0.149599, -0.028123, -0.231546, 0.333246, -0.369595, -0.148767, -0.200221, 0.113842, -0.251321, 0.110921, 0.110921, 0.110921, 0.061917, 0.110921, 0.110921, 0.110921, 0.108843, 0.108843, 0.345984, 0.345984, 0.109142, 0.109142, 0.094949, 0.08646, 0.08646, 0.076042, 0.076042, 0.085478, 0.085478, 0.083985, 0.083985, 0.145557, 0.145557, 0.145557]"
Cc1c(I)cnn1-c1ccccc1,"[-0.38914, 0.181276, -0.146088, -0.050467, -0.016242, -0.383921, 0.100224, 0.14413, -0.17055, -0.079117, -0.10624, -0.079117, -0.17055, 0.139037, 0.139037, 0.139037, 0.148036, 0.127775, 0.116591, 0.111924, 0.116591, 0.127775]"
C[NH2+]C(C(=O)c1c(C)cc(OC)cc1OC)C(C)C,"[-0.210119, -0.165058, -0.027179, 0.450025, -0.49678, -0.262132, 0.211309, -0.37566, -0.341486, 0.326699, -0.223685, -0.132737, -0.379626, 0.28013, -0.199661, -0.131739, 0.087101, -0.35685, -0.380952, 0.127663, 0.134335, 0.133228, 0.374668, 0.365395, 0.121099, 0.127364, 0.12292, 0.119978, 0.138006, 0.107588, 0.10806, 0.115899, 0.156904, 0.109146, 0.109198, 0.118129, 0.075146, 0.114454, 0.111844, 0.100724, 0.121712, 0.106675, 0.108262]"
Clc1ccc(-c2nnc3n2N=C(C)CC(C)(C)N3)cc1,"[-0.148406, 0.161987, -0.161365, -0.097215, 0.003998, 0.221474, -0.397852, -0.492331, 0.417016, 0.024543, -0.307713, 0.346164, -0.422422, -0.305884, 0.370722, -0.420707, -0.420707, -0.460656, -0.097215, -0.161365, 0.143796, 0.125893, 0.140384, 0.140384, 0.140384, 0.132692, 0.132692, 0.127454, 0.127454, 0.127454, 0.127454, 0.127454, 0.127454, 0.35729, 0.125893, 0.143796]"
Cc1cc(C2(C)COC(C)C[NH2+]2)cc(N)c1OC(C)C,"[-0.358817, 0.0819, -0.246959, 0.008978, 0.232288, -0.418396, -0.031923, -0.334512, 0.22088, -0.399293, -0.071644, -0.249564, -0.252331, 0.207436, -0.682304, 0.069734, -0.328352, 0.303562, -0.405819, -0.405819, 0.120768, 0.120768, 0.120768, 0.122402, 0.137653, 0.137653, 0.137653, 0.098657, 0.098657, 0.057555, 0.126293, 0.126293, 0.126293, 0.123947, 0.123947, 0.362868, 0.362868, 0.127753, 0.341471, 0.341471, 0.036281, 0.118156, 0.118156, 0.118156, 0.118156, 0.118156, 0.118156]"
CC(=O)c1cc(C(=O)C(C)(C)C)c(F)c(F)c1F,"[-0.487451, 0.571975, -0.565364, -0.156644, -0.081908, -0.133285, 0.456011, -0.492843, 0.159269, -0.378318, -0.378318, -0.378318, 0.194426, -0.104424, 0.068902, -0.096297, 0.212682, -0.111146, 0.164205, 0.164205, 0.164205, 0.139993, 0.118716, 0.118716, 0.118716, 0.118716, 0.118716, 0.118716, 0.118716, 0.118716, 0.118716]"
O=S(c1ccccc1)C1C(O)C2CC1C1C=CCC21,"[-0.726486, 0.554838, -0.043551, -0.107506, -0.085399, -0.080806, -0.085399, -0.107506, -0.19471, 0.227673, -0.621182, -0.083504, -0.210743, -0.024634, -0.010984, -0.165283, -0.135475, -0.160303, -0.01197, 0.121733, 0.118504, 0.114152, 0.118504, 0.121733, 0.110724, 0.056822, 0.42136, 0.090811, 0.100674, 0.100674, 0.073431, 0.070895, 0.119659, 0.108135, 0.089927, 0.089927, 0.045262]"
O=c1cc(N2CCOCC2)oc2c(F)cccc12,"[-0.679762, 0.469014, -0.482759, 0.413015, -0.136912, -0.071854, 0.040757, -0.343879, 0.040722, -0.073911, -0.187208, 0.131269, 0.199471, -0.134713, -0.202728, -0.079615, -0.105125, -0.1104, 0.174717, 0.105027, 0.105027, 0.079682, 0.079682, 0.079682, 0.079682, 0.105027, 0.105027, 0.159775, 0.124862, 0.11643]"
CC1C[NH+](C2C(O)OC(CO)C(O)C2O)CC[NH2+]1,"[-0.397468, 0.162254, -0.120077, -0.010937, -0.063593, 0.369043, -0.618311, -0.372671, 0.099497, 0.069744, -0.621739, 0.124856, -0.596788, 0.157187, -0.582472, -0.086207, -0.038216, -0.219518, 0.133574, 0.133574, 0.133574, 0.124199, 0.146014, 0.146014, 0.331152, 0.130523, 0.065809, 0.444646, 0.052667, 0.074744, 0.074744, 0.425459, 0.077445, 0.448051, 0.08418, 0.414403, 0.144138, 0.144138, 0.140182, 0.140182, 0.368003, 0.368003]"
S=C1S/C(=C\c2oc(C)cc2)C(=O)N1CC=C,"[-0.436261, 0.198772, 0.038113, -0.12739, -0.123036, 0.192837, -0.212351, 0.337301, -0.423068, -0.265108, -0.177815, 0.509674, -0.543507, -0.12348, -0.008361, -0.058046, -0.321369, 0.163928, 0.1479, 0.1479, 0.1479, 0.168544, 0.163289, 0.106134, 0.106134, 0.105501, 0.142933, 0.142933]"
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,"[-0.211001, -0.028649, -0.138884, -0.202777, 0.596087, -0.65925, -0.419506, 0.002042, 0.200071, -0.602606, -0.081657, 0.071217, -0.417458, 0.124005, -0.171929, -0.103213, -0.162508, 0.559, -0.517357, -0.327863, 0.289632, -0.428754, 0.117299, 0.117299, 0.102452, 0.102452, 0.129564, 0.376534, 0.066783, 0.444963, 0.094434, 0.083088, 0.082273, 0.089962, 0.089962, 0.073489, 0.073489, 0.074626, 0.074626, 0.146021, 0.146021, 0.146021]"
C[NH+]1CCc2c(c(C(C)(C)c3ccccc3)nn2CCC#N)C1,"[-0.242554, 0.034465, -0.029478, -0.204255, 0.083852, -0.146944, 0.112376, 0.156368, -0.376199, -0.376199, 0.051069, -0.151166, -0.097013, -0.114751, -0.097013, -0.151166, -0.432721, 0.128783, -0.042155, -0.21002, 0.402303, -0.557144, -0.049037, 0.143952, 0.143952, 0.143952, 0.342587, 0.124063, 0.124063, 0.127483, 0.127483, 0.115717, 0.115717, 0.115717, 0.115717, 0.115717, 0.115717, 0.108148, 0.105921, 0.103411, 0.105921, 0.108148, 0.114053, 0.114053, 0.163045, 0.163045, 0.12551, 0.12551]"
Cc1[nH]c(C)c(C(=O)[O-])c(=O)c1I,"[-0.409155, 0.313588, -0.305418, 0.315217, -0.411961, -0.317598, 0.738974, -0.815613, -0.817291, 0.434513, -0.693184, -0.217682, -0.067311, 0.145213, 0.145213, 0.145213, 0.372216, 0.148355, 0.148355, 0.148355]"
CN(C)C(=O)N1CCC(F)C2(CC[NH+](Cc3ccco3)C2)C1,"[-0.213903, -0.227132, -0.213903, 0.597977, -0.681621, -0.195498, -0.011712, -0.249497, 0.19663, -0.208624, 0.049548, -0.197774, -0.04154, 0.016983, -0.131948, 0.17456, -0.235533, -0.205183, 0.029405, -0.17268, -0.089407, -0.067205, 0.105339, 0.105339, 0.105339, 0.105339, 0.105339, 0.105339, 0.087219, 0.087219, 0.111682, 0.111682, 0.061156, 0.110099, 0.110099, 0.116994, 0.116994, 0.336595, 0.152957, 0.152957, 0.167179, 0.149603, 0.129604, 0.130709, 0.130709, 0.091284, 0.091284]"
O=C(c1ccco1)N1CCCC1C(O)c1nc2ccccc2s1,"[-0.686293, 0.457996, 0.054803, -0.169659, -0.197437, 0.048625, -0.13474, -0.163446, -0.020613, -0.13358, -0.177243, 0.076504, 0.153738, -0.590888, 0.16339, -0.444347, 0.18442, -0.158567, -0.096572, -0.097457, -0.1282, -0.01337, -0.000408, 0.160496, 0.156745, 0.145925, 0.079352, 0.079352, 0.085411, 0.085411, 0.093969, 0.093969, 0.075594, 0.08617, 0.443237, 0.129038, 0.113172, 0.116401, 0.129101]"
[NH3+]C(C(=O)[O-])c1c(O)cc(C(F)(F)F)cc1C(F)(F)F,"[-0.440089, 0.015598, 0.671718, -0.780989, -0.770605, -0.044587, 0.298075, -0.505625, -0.21665, -0.089907, 0.766458, -0.252902, -0.252902, -0.252902, -0.126074, -0.141486, 0.752476, -0.244611, -0.244611, -0.244611, 0.389662, 0.389662, 0.389662, 0.128975, 0.488486, 0.17956, 0.138217]"
C[NH+](C)CCC(C#N)(c1ccc(Cl)cc1)c1ccccn1,"[-0.250775, 0.08292, -0.250775, -0.038987, -0.225016, 0.02878, 0.320977, -0.4964, 0.04215, -0.111924, -0.148344, 0.154818, -0.146489, -0.148344, -0.111924, 0.209004, -0.17716, -0.021349, -0.144163, 0.109583, -0.418561, 0.147037, 0.147037, 0.147037, 0.338763, 0.147037, 0.147037, 0.147037, 0.109545, 0.109545, 0.134739, 0.134739, 0.123519, 0.139852, 0.139852, 0.123519, 0.148921, 0.127148, 0.130046, 0.099572]"
Cc1ccc(-c2sc(-c3nc(C(N)=O)c(N)o3)cc2C)cc1,"[-0.376192, 0.161401, -0.161125, -0.131249, 0.062659, -0.063386, 0.030379, -0.094025, 0.349335, -0.460524, -0.180168, 0.602173, -0.693793, -0.748621, 0.45067, -0.632707, -0.243334, -0.188567, 0.107458, -0.354183, -0.131249, -0.161125, 0.119233, 0.119233, 0.119233, 0.114206, 0.112389, 0.378583, 0.378583, 0.391757, 0.391757, 0.142803, 0.120602, 0.120602, 0.120602, 0.112389, 0.114206]"
Cc1cc(=O)n(C)cc1NC(=O)NCC(C)c1c(C)noc1C,"[-0.376315, 0.160464, -0.348223, 0.495865, -0.74039, 0.009808, -0.226897, -0.060279, 0.091814, -0.463461, 0.697353, -0.709038, -0.472403, -0.003125, 0.063221, -0.365819, -0.182388, 0.262261, -0.383015, -0.406301, -0.097345, 0.263834, -0.407057, 0.142199, 0.133564, 0.133858, 0.150395, 0.125006, 0.129205, 0.12355, 0.141512, 0.362162, 0.335687, 0.066674, 0.072185, 0.068882, 0.115517, 0.121235, 0.111578, 0.139637, 0.141516, 0.138282, 0.145852, 0.146479, 0.152463]"
O=C1c2c(cc(O)cc2)[C@@H]2C(=O)c3c(cc(O)cc3)[C@H]1C2,"[-0.583164, 0.458726, -0.149303, 0.116642, -0.285328, 0.380681, -0.538945, -0.257178, -0.035721, -0.129639, 0.458726, -0.583164, -0.149303, 0.116642, -0.285328, 0.380681, -0.538945, -0.257178, -0.035721, -0.129639, -0.161852, 0.143818, 0.476301, 0.154992, 0.113824, 0.113352, 0.143818, 0.476301, 0.154992, 0.113824, 0.113352, 0.101867, 0.101867]"
[O-]c1c2c(nc3nnc(C4CC[NH2+]CC4)n13)CCC2,"[-0.653311, 0.501303, -0.22749, 0.300496, -0.655434, 0.454345, -0.543659, -0.381976, 0.291065, -0.047975, -0.183164, -0.001047, -0.195133, -0.001047, -0.183164, -0.204786, -0.192967, -0.105201, -0.120739, 0.087876, 0.100972, 0.100972, 0.10543, 0.10543, 0.371246, 0.371246, 0.10543, 0.10543, 0.100972, 0.100972, 0.099749, 0.099749, 0.07361, 0.07361, 0.073594, 0.073594]"
O=C(N/N=C(/C=C/c1occc1)C)c1cnccc1,"[-0.659241, 0.534545, -0.232329, -0.324083, 0.304865, -0.189927, -0.146429, 0.200992, -0.163301, 0.044735, -0.206396, -0.219987, -0.418614, -0.093578, 0.102648, -0.408336, 0.118814, -0.134907, -0.051988, 0.308102, 0.116585, 0.138195, 0.130971, 0.151436, 0.160181, 0.148056, 0.149033, 0.152563, 0.10287, 0.099236, 0.137457, 0.147833]"
CCN(CC)C(=O)Cn1c(=O)c2ccccc2n1C,"[-0.358475, 0.020661, -0.150973, 0.020661, -0.358475, 0.498298, -0.667869, -0.189966, -0.075333, 0.471727, -0.644229, -0.145002, -0.06364, -0.124021, -0.048169, -0.180799, 0.140999, -0.059358, -0.239332, 0.114467, 0.114467, 0.114467, 0.080978, 0.080978, 0.080978, 0.080978, 0.114467, 0.114467, 0.114467, 0.142868, 0.142868, 0.120572, 0.117828, 0.114593, 0.139533, 0.121439, 0.121439, 0.121439]"
CC(C)c1nn(-c2ccccc2)c(N)c1Br,"[-0.35505, 0.090864, -0.35505, 0.158484, -0.487169, 0.023538, 0.161627, -0.169708, -0.079113, -0.109995, -0.079113, -0.169708, 0.313048, -0.682056, -0.208281, -0.06235, 0.105648, 0.105648, 0.105648, 0.062449, 0.105648, 0.105648, 0.105648, 0.12452, 0.113403, 0.111246, 0.113403, 0.12452, 0.363301, 0.363301]"
CC(C)(C)C(c1cc(F)ccc1F)[NH+]1CCC[NH2+]CC1,"[-0.399253, 0.237475, -0.399253, -0.399253, 0.009649, -0.048409, -0.258059, 0.296075, -0.165167, -0.195925, -0.185985, 0.234443, -0.152355, -0.036196, -0.054664, -0.184676, -0.013495, -0.206933, -0.041646, -0.079667, 0.120669, 0.120669, 0.120669, 0.120669, 0.120669, 0.120669, 0.120669, 0.120669, 0.120669, 0.116902, 0.16721, 0.158877, 0.158638, 0.293884, 0.12892, 0.12892, 0.127327, 0.127327, 0.111593, 0.111593, 0.380615, 0.380615, 0.139239, 0.139239, 0.143187, 0.143187]"
CC=CC[C@](NC(=O)OC(C)(C)C)(C(=O)[O-])C(F)(F)F,"[-0.322832, -0.055351, -0.128202, -0.182321, -0.021083, -0.50141, 0.757318, -0.626387, -0.386842, 0.457155, -0.433062, -0.433062, -0.433062, 0.676194, -0.771216, -0.76467, 0.738207, -0.252439, -0.252439, -0.252439, 0.109099, 0.109099, 0.109099, 0.094669, 0.095657, 0.103821, 0.103821, 0.33968, 0.124778, 0.124778, 0.124778, 0.124778, 0.124778, 0.124778, 0.124778, 0.124778, 0.124778]"
O=C1COS(=O)N1c1cc(Cl)cc(Cl)c1,"[-0.531317, 0.540035, -0.081987, -0.299396, 0.826076, -0.54174, -0.323257, 0.270601, -0.269261, 0.199337, -0.119633, -0.245646, 0.199337, -0.119633, -0.269261, 0.149868, 0.149868, 0.150308, 0.165394, 0.150308]"
Cc1cc(C)c(-n2cc(CO)c(C(=O)[O-])n2)c(Cl)c1,"[-0.375231, 0.191184, -0.225669, 0.128016, -0.373889, -0.006423, 0.178214, -0.126894, -0.035769, 0.125824, -0.623726, -0.012585, 0.682699, -0.830343, -0.787341, -0.38862, 0.100974, -0.113381, -0.232266, 0.124165, 0.124165, 0.124165, 0.125064, 0.128374, 0.128374, 0.128374, 0.147295, 0.059367, 0.059367, 0.436987, 0.139532]"
C[NH2+]C1NC(=O)c2ccccc2N1Cc1ccc(F)cc1,"[-0.199517, -0.24118, 0.349476, -0.469194, 0.579883, -0.674809, -0.175823, -0.064683, -0.139427, -0.039273, -0.204684, 0.200937, -0.209883, -0.072087, 0.036814, -0.11474, -0.224868, 0.297794, -0.170127, -0.224868, -0.11474, 0.131931, 0.131931, 0.131931, 0.345137, 0.345137, 0.120409, 0.395791, 0.113732, 0.116909, 0.118184, 0.137897, 0.113109, 0.113109, 0.127803, 0.152094, 0.152094, 0.127803]"
O=C1[C@H](n2nnc(-c3ccc(OC)cc3)c2)CCC1,"[-0.547711, 0.51638, -0.029759, 0.161658, -0.208881, -0.339076, 0.116375, 0.011277, -0.100909, -0.228908, 0.263788, -0.248432, -0.130067, -0.228908, -0.100909, -0.16136, -0.171577, -0.101604, -0.274895, 0.161677, 0.115045, 0.134424, 0.107206, 0.107206, 0.107206, 0.134424, 0.115045, 0.192422, 0.093404, 0.093404, 0.08219, 0.08219, 0.13884, 0.13884]"
[S+](O)(CC(P([O-])([O-])=O)P([O-])([O-])=O)CCCC,"[0.553015, -0.627221, -0.186794, -0.490535, 1.348161, -0.936349, -0.936349, -0.98146, 1.348161, -0.936349, -0.936349, -0.98146, -0.252961, -0.118692, -0.06852, -0.334482, 0.372226, 0.112954, 0.112954, 0.097309, 0.125565, 0.125565, 0.078115, 0.078115, 0.068154, 0.068154, 0.099692, 0.099692, 0.099692]"
O=C(N[C@H](C(=O)NO)C(O)(C)C)c1ccc(C#CC#CC2CC2)cc1,"[-0.659971, 0.56257, -0.399123, -0.061493, 0.507613, -0.61106, -0.242196, -0.459194, 0.406038, -0.627906, -0.436057, -0.432192, -0.044728, -0.102811, -0.121202, 0.130685, -0.114535, -0.048195, -0.123953, -0.041605, 0.022396, -0.214192, -0.217688, -0.119089, -0.106886, 0.329674, 0.117979, 0.316451, 0.437009, 0.452848, 0.130346, 0.127586, 0.130755, 0.131537, 0.125393, 0.136042, 0.125592, 0.126511, 0.116104, 0.121907, 0.124967, 0.124819, 0.124539, 0.127061, 0.127655]"
O=C(OCC)N1[C@]2(C(=O)NCCCC2)C[C@H](CO)[C@@H]1c1occc1,"[-0.69204, 0.704795, -0.299096, 0.128358, -0.358551, -0.29202, 0.149648, 0.499017, -0.643802, -0.396073, 0.032272, -0.157616, -0.117741, -0.195344, -0.221984, -0.02456, 0.101766, -0.631877, 0.040191, 0.170257, -0.188901, 0.010145, -0.207453, -0.233748, 0.067216, 0.066816, 0.111875, 0.118248, 0.116627, 0.349163, 0.063416, 0.087201, 0.082912, 0.078847, 0.071653, 0.07899, 0.097506, 0.089439, 0.099804, 0.104759, 0.080578, 0.053496, 0.05146, 0.438617, 0.091646, 0.128713, 0.146424, 0.14895]"
O=C(c1cc(Nc2nc(N)[n+](C)c(C)c2)cc(C(=O)C)c1)C,"[-0.56553, 0.556243, -0.024829, -0.163158, 0.233105, -0.365292, 0.476852, -0.601117, 0.568795, -0.659958, -0.079163, -0.239632, 0.335402, -0.424851, -0.39819, -0.158752, -0.026785, 0.559734, -0.569131, -0.487829, -0.119887, -0.484777, 0.135531, 0.373869, 0.398791, 0.411548, 0.147371, 0.134785, 0.145758, 0.159797, 0.156543, 0.159287, 0.158913, 0.146776, 0.158924, 0.153029, 0.180093, 0.133336, 0.149025, 0.175107, 0.160267]"
CC(COC(=O)COc1ccc(Cl)cc1)[NH+](C)C,"[-0.399317, 0.128758, -0.009161, -0.27649, 0.637115, -0.588192, -0.110079, -0.256261, 0.256836, -0.205947, -0.136915, 0.125302, -0.162333, -0.136915, -0.205947, 0.045058, -0.24314, -0.24314, 0.134378, 0.134378, 0.134378, 0.105014, 0.107033, 0.107033, 0.144957, 0.144957, 0.143751, 0.134313, 0.134313, 0.143751, 0.339045, 0.145578, 0.145578, 0.145578, 0.145578, 0.145578, 0.145578]"
Cc1sc2ncnc(C(C(C)C)C(C)O)c2c1C,"[-0.358745, 0.058368, -0.000831, 0.192795, -0.453444, 0.268285, -0.463026, 0.272871, -0.155056, 0.094233, -0.361953, -0.361953, 0.299256, -0.422222, -0.648343, -0.113994, 0.045198, -0.35201, 0.137387, 0.137387, 0.137387, 0.09724, 0.074055, 0.047626, 0.106702, 0.106702, 0.106702, 0.106702, 0.106702, 0.106702, 0.049313, 0.123498, 0.123498, 0.123498, 0.397291, 0.12406, 0.12406, 0.12406]"
Cc1ccc2c(c1)C(=O)C(O)(c1ccccc1)C(=O)N2,"[-0.373672, 0.140809, -0.104584, -0.196031, 0.229677, -0.146273, -0.13347, 0.399028, -0.495619, 0.085792, -0.605201, 0.031202, -0.130154, -0.085758, -0.08767, -0.085758, -0.130154, 0.528064, -0.608534, -0.408483, 0.121241, 0.121241, 0.121241, 0.124498, 0.1507, 0.125448, 0.454689, 0.113947, 0.113645, 0.109774, 0.113645, 0.113947, 0.39277]"
CC(=O)c1c[nH]c2c(Cl)ccc(C(F)(F)F)c2c1=O,"[-0.461159, 0.571516, -0.628628, -0.274154, 0.158425, -0.240358, 0.154296, 0.071747, -0.079151, -0.111851, -0.076943, -0.123053, 0.771475, -0.257009, -0.257009, -0.257009, -0.087229, 0.403986, -0.536132, 0.148583, 0.148583, 0.148583, 0.141403, 0.365087, 0.158425, 0.147577]"
FC(F)c1c(Br)ccc2c1OCO2,"[-0.233618, 0.449393, -0.233618, -0.1919, 0.08563, -0.129695, -0.151962, -0.170494, 0.163145, 0.152846, -0.248654, 0.223685, -0.265266, 0.068771, 0.135518, 0.155256, 0.095481, 0.095481]"
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](C(C)C)CO2,"[-0.343333, -0.03072, 0.163229, -0.033565, -0.135158, -0.085662, 0.132539, -0.144394, 0.587951, -0.651206, -0.250016, 0.196606, -0.128201, -0.109427, -0.169499, -0.069543, -0.087046, 0.215544, -0.400386, -0.40019, 0.119788, -0.224501, 0.126105, 0.126105, 0.126105, 0.13868, 0.08718, 0.08718, 0.079902, 0.079902, 0.10586, 0.10586, 0.146849, 0.146849, 0.344059, 0.097984, 0.130743, 0.130743, 0.130743, 0.130743, 0.130743, 0.130743, 0.132057, 0.132057]"
ClCc1[n+](C)c2c(n1C)C(=O)c1c(cccc1)C2=O,"[-0.130797, -0.169926, 0.257079, 0.083797, -0.248143, -0.010874, -0.008405, 0.077645, -0.246694, 0.411179, -0.445867, -0.055114, -0.054844, -0.068453, -0.056758, -0.060333, -0.069695, 0.412329, -0.447899, 0.197891, 0.195849, 0.154652, 0.155486, 0.15485, 0.155464, 0.15181, 0.157939, 0.124563, 0.126689, 0.130346, 0.126234]"
CC(=O)c1c(C)nn(C(=O)c2ccccc2)c1C(F)(F)F,"[-0.484069, 0.574612, -0.545349, -0.172378, 0.27364, -0.401721, -0.323578, 0.062776, 0.506879, -0.497335, -0.061105, -0.095271, -0.09516, -0.065155, -0.09516, -0.095271, -0.06798, 0.764689, -0.240705, -0.240705, -0.240705, 0.163848, 0.163848, 0.163848, 0.14722, 0.14722, 0.14722, 0.123132, 0.121231, 0.117125, 0.121231, 0.123132]"
O=c1cc(C2CCC2)ncn1CC#Cc1ccc(OC(F)(F)F)cc1,"[-0.679539, 0.540445, -0.382575, 0.309433, -0.028937, -0.158656, -0.126177, -0.155572, -0.482184, 0.224512, -0.091304, 0.01244, -0.110399, -0.139219, 0.123187, -0.102448, -0.195716, 0.267451, -0.411698, 0.966368, -0.264525, -0.264014, -0.255526, -0.193027, -0.106664, 0.167337, 0.089374, 0.080075, 0.080019, 0.076048, 0.073727, 0.072481, 0.080088, 0.139754, 0.129537, 0.144201, 0.127728, 0.156685, 0.155661, 0.131625]"
Oc1cc(C2NN(C(C)(C)C)c3ncnc(N)c32)ccc1,"[-0.57426, 0.346029, -0.295503, 0.070861, 0.110759, -0.382512, -0.081778, 0.348097, -0.419852, -0.406491, -0.4119, 0.332443, -0.524646, 0.285545, -0.603228, 0.461724, -0.652168, -0.268069, -0.198809, -0.061058, -0.268472, 0.462982, 0.139917, 0.089479, 0.273652, 0.116308, 0.128748, 0.122182, 0.118073, 0.098449, 0.120796, 0.130342, 0.114712, 0.118687, 0.082265, 0.37691, 0.347908, 0.10376, 0.107516, 0.1406]"
CN1C(=O)N(c2cccc3ccccc23)C(n2cncn2)C1(C)C,"[-0.194942, -0.22733, 0.605466, -0.667256, -0.286924, 0.142737, -0.173371, -0.081404, -0.144456, 0.072546, -0.144456, -0.094704, -0.089943, -0.134951, -0.005172, 0.102692, 0.10921, 0.132783, -0.502792, 0.174236, -0.38468, 0.268585, -0.421137, -0.421137, 0.11338, 0.11338, 0.11338, 0.140317, 0.113527, 0.11527, 0.11527, 0.108493, 0.110035, 0.107746, 0.112271, 0.155916, 0.146776, 0.13344, 0.13344, 0.13344, 0.13344, 0.13344, 0.13344]"
[NH3+]CC1(c2cc3cccc(Br)c3[nH]2)CCC1,"[-0.442294, -0.017982, 0.075727, 0.172977, -0.335896, 0.035494, -0.151861, -0.111553, -0.169631, 0.015896, -0.12331, 0.113139, -0.323657, -0.197218, -0.123432, -0.197218, 0.398105, 0.398105, 0.398105, 0.105416, 0.105416, 0.14936, 0.117885, 0.106443, 0.123743, 0.33227, 0.097302, 0.097302, 0.078381, 0.078381, 0.097302, 0.097302]"
Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1,"[-0.385577, 0.283175, -0.362671, 0.235597, -0.391777, 0.050595, 0.325885, -0.373047, -0.412639, 0.33583, -0.423881, 0.036321, -0.469909, 1.316264, -0.570717, -0.643107, -0.643107, -0.39807, 0.13368, 0.13368, 0.13368, 0.169078, 0.134792, 0.134792, 0.134792, 0.158481, 0.158481, 0.158481, 0.368684, 0.224072, 0.224072, 0.224072]"
Cc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1C(=O)[O-],"[-0.379174, 0.186473, -0.222917, 0.197299, -0.393454, -0.259178, 1.166578, -0.633724, -0.642146, -0.313749, -0.05307, 0.041402, -0.347977, 0.048445, -0.058091, 0.172696, -0.381605, -0.185234, 0.718627, -0.81503, -0.813351, 0.131533, 0.13093, 0.128047, 0.129681, 0.128029, 0.118834, 0.131057, 0.102953, 0.077195, 0.067873, 0.093604, 0.091355, 0.068144, 0.079156, 0.099939, 0.129993, 0.135263, 0.123593]"
Cc1ccc(N)c(-n2nc(C(F)(F)F)n(C)c2=O)c1,"[-0.368158, 0.137407, -0.140485, -0.204733, 0.220159, -0.700139, 0.034229, 0.001799, -0.310727, 0.053593, 0.743828, -0.232256, -0.232256, -0.232256, -0.067306, -0.220596, 0.53858, -0.619453, -0.217021, 0.116241, 0.116241, 0.116241, 0.112583, 0.128833, 0.342426, 0.342426, 0.137806, 0.137806, 0.137806, 0.127383]"
CCn1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.350703, 0.005263, 0.037854, -0.180129, -0.279634, -0.123485, 0.399023, -0.548309, 0.32892, 0.008667, -0.105994, -0.096422, -0.080086, -0.096422, -0.105994, -0.344375, -0.082524, 0.327851, -0.631304, 0.117533, 0.117533, 0.117533, 0.110137, 0.110137, 0.109668, 0.117357, 0.112483, 0.117357, 0.109668, 0.3892, 0.3892]"
CC1(C(=O)NC2(C#N)CCCCC2)Cc2ccccc2C(=O)O1,"[-0.428052, 0.246612, 0.515866, -0.60421, -0.451227, 0.251103, 0.310139, -0.514796, -0.20359, -0.121446, -0.130338, -0.121446, -0.20359, -0.284658, 0.132604, -0.148382, -0.051898, -0.106956, -0.063287, -0.141561, 0.634018, -0.633078, -0.344741, 0.144731, 0.144731, 0.144731, 0.349499, 0.108988, 0.108988, 0.079047, 0.079047, 0.074386, 0.074386, 0.079047, 0.079047, 0.108988, 0.108988, 0.144953, 0.144953, 0.129738, 0.120367, 0.121642, 0.116658]"
CCC(C)(NS(=O)(=O)c1cnc(Cl)c(C)c1)C(=O)OC,"[-0.329211, -0.146442, 0.219462, -0.423107, -0.604979, 1.230494, -0.630918, -0.630918, -0.160471, 0.13082, -0.389005, 0.255984, -0.101114, 0.093532, -0.374153, -0.063775, 0.569717, -0.571612, -0.216419, -0.135069, 0.107216, 0.107216, 0.107216, 0.092815, 0.092815, 0.130119, 0.130119, 0.130119, 0.354469, 0.119604, 0.135765, 0.135765, 0.135765, 0.149092, 0.116363, 0.116363, 0.116363]"
Cc1cccc2c1C[NH2+]CC2NC(=O)C1CCCO1,"[-0.377505, 0.116816, -0.168329, -0.093309, -0.147758, -0.002402, -0.033154, -0.031882, -0.169752, -0.063798, 0.118447, -0.427568, 0.521907, -0.645924, 0.087369, -0.172703, -0.15212, 0.075508, -0.365247, 0.123062, 0.123062, 0.123062, 0.113544, 0.109467, 0.110307, 0.11836, 0.11836, 0.369555, 0.369555, 0.121122, 0.121122, 0.086226, 0.353058, 0.088195, 0.096084, 0.096084, 0.088647, 0.088647, 0.056944, 0.056944]"
NC(=O)CC1(C(=O)[O-])NC(=O)c2ccccc2C1=O,"[-0.67709, 0.680269, -0.728288, -0.330445, 0.05201, 0.65159, -0.782083, -0.742002, -0.420313, 0.557635, -0.678731, -0.049598, -0.081375, -0.05614, -0.072793, -0.069515, -0.054309, 0.41967, -0.501415, 0.374497, 0.374497, 0.138393, 0.138393, 0.356002, 0.120425, 0.128973, 0.127054, 0.124689]"
COC(=O)c1cc(O)c2c(c1C(=O)OC)CCC2,"[-0.130474, -0.244292, 0.605397, -0.592886, -0.054209, -0.264067, 0.3004, -0.533542, -0.046235, 0.081868, -0.17875, 0.611919, -0.601547, -0.243486, -0.13399, -0.167194, -0.105279, -0.145412, 0.124236, 0.112814, 0.113399, 0.162826, 0.475126, 0.113648, 0.112377, 0.123814, 0.090639, 0.093293, 0.074117, 0.075356, 0.084924, 0.085207]"
CC(C)CC1C[NH2+]CC(C)N1C(=O)OC(C)(C)C,"[-0.361932, 0.134329, -0.370522, -0.221991, 0.110104, -0.065623, -0.186075, -0.063951, 0.158726, -0.383221, -0.384989, 0.722292, -0.62271, -0.356269, 0.45652, -0.425924, -0.436375, -0.434779, 0.106445, 0.102002, 0.102172, 0.042392, 0.105075, 0.106998, 0.100215, 0.090471, 0.08236, 0.079139, 0.112396, 0.114032, 0.363591, 0.374281, 0.125226, 0.11756, 0.078636, 0.126036, 0.119923, 0.122794, 0.131147, 0.123631, 0.130182, 0.128305, 0.135501, 0.125438, 0.124744, 0.134182, 0.127513]"
O=C1C2CCC(C2)C1C(O)(C(F)(F)F)C(F)(F)F,"[-0.526971, 0.495581, -0.10508, -0.142787, -0.164103, 0.017694, -0.201323, -0.191838, -0.017903, -0.504632, 0.697704, -0.229683, -0.229683, -0.229683, 0.697704, -0.229683, -0.229683, -0.229683, 0.102097, 0.089245, 0.089245, 0.085024, 0.085024, 0.074122, 0.102834, 0.102834, 0.138282, 0.455347]"
S(=O)(=O)(N(c1cc2nc3c(cc2cc1)ccc(NC)c3CO)C)C,"[1.27667, -0.63846, -0.658023, -0.277436, 0.222935, -0.302824, 0.240179, -0.502919, 0.198254, 0.004405, -0.112797, -0.000693, -0.10524, -0.193345, -0.109874, -0.19559, 0.212699, -0.323504, -0.172522, -0.188397, 0.127123, -0.615033, -0.205882, -0.568604, 0.124413, 0.125514, 0.121553, 0.123889, 0.120006, 0.12418, 0.293084, 0.116422, 0.098845, 0.089784, 0.051615, 0.041267, 0.434886, 0.107574, 0.121308, 0.130033, 0.219714, 0.222665, 0.222125]"
S=P12OC(C(CC)C)C(CCC)(CO1)CO2,"[-0.525017, 1.093325, -0.439182, 0.15497, 0.024357, -0.111154, -0.320128, -0.353706, -0.004054, -0.163333, -0.076202, -0.320585, 0.049468, -0.403472, 0.055173, -0.403179, 0.04019, 0.078565, 0.061193, 0.058939, 0.10046, 0.09854, 0.101206, 0.090197, 0.122877, 0.110568, 0.07749, 0.079822, 0.065377, 0.065526, 0.103818, 0.100566, 0.101541, 0.074248, 0.070394, 0.07201, 0.069188]"
Clc1ccc([C@@H]2N3N(C(=S)N2)CCCC3)cc1,"[-0.150823, 0.160112, -0.160263, -0.108146, 0.017568, 0.19413, -0.160662, -0.038849, 0.391954, -0.775724, -0.39181, -0.026973, -0.141014, -0.148224, -0.050927, -0.108146, -0.160263, 0.139202, 0.121414, 0.058721, 0.391371, 0.084754, 0.084754, 0.090756, 0.090756, 0.088428, 0.088428, 0.079427, 0.079427, 0.121414, 0.139202]"
O=C([O-])C(O)C1[NH2+]CCc2ccc(OC(F)F)c(O)c21,"[-0.719504, 0.645928, -0.764327, 0.057867, -0.596995, 0.113584, -0.234977, 0.01144, -0.192644, 0.065351, -0.169833, -0.203791, 0.139763, -0.338418, 0.598355, -0.234251, -0.234251, 0.196149, -0.488448, -0.128799, 0.085447, 0.400419, 0.102494, 0.338818, 0.338818, 0.099224, 0.099224, 0.104877, 0.104877, 0.118657, 0.137757, 0.093879, 0.453314]"
F[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1n2ncnc(N)c2cc1,"[-0.209096, 0.124766, 0.151868, -0.618888, 0.099631, 0.053006, -0.624758, -0.338024, 0.095737, 0.032969, 0.180881, -0.415219, 0.231251, -0.598163, 0.452176, -0.626683, -0.049647, -0.208491, -0.221311, 0.068069, 0.070727, 0.449733, 0.0632, 0.074319, 0.074319, 0.429197, 0.077625, 0.103932, 0.393663, 0.393663, 0.148441, 0.141107]"
[NH3+]CCn1ccnc1-c1cc(Cl)cc(Br)c1,"[-0.44707, 0.029391, -0.086452, 0.004631, -0.128884, -0.035728, -0.547127, 0.24452, 0.048876, -0.202706, 0.183344, -0.122669, -0.205712, 0.139988, -0.116022, -0.182366, 0.402667, 0.402667, 0.402667, 0.104968, 0.104968, 0.123653, 0.123653, 0.162489, 0.127408, 0.163321, 0.161565, 0.14396]"
Cc1noc(C(OC(=O)c2cscn2)c2ccccc2)n1,"[-0.421342, 0.442655, -0.351739, -0.064057, 0.378093, 0.07158, -0.286109, 0.594852, -0.564213, 0.048255, -0.185771, 0.163404, 0.032029, -0.374977, 0.030929, -0.130965, -0.089112, -0.093792, -0.089112, -0.130965, -0.530494, 0.15847, 0.15847, 0.15847, 0.126799, 0.199221, 0.180799, 0.117084, 0.111566, 0.111322, 0.111566, 0.117084]"
COc1cc(CC(=O)[O-])c(F)c(C(F)(F)F)c1,"[-0.133045, -0.237869, 0.262496, -0.228859, 0.05193, -0.305813, 0.752751, -0.83677, -0.832535, 0.210363, -0.142573, -0.227056, 0.783273, -0.253644, -0.253644, -0.253644, -0.216499, 0.109749, 0.109749, 0.109749, 0.142122, 0.12348, 0.12348, 0.142808]"
COc1ccc(-n2nc(C(=O)[O-])c(=O)cc2OC)cc1OC,"[-0.138011, -0.191819, 0.154935, -0.200143, -0.155269, 0.123725, 0.059663, -0.240536, -0.035029, 0.691801, -0.788354, -0.787459, 0.437264, -0.670876, -0.412848, 0.362037, -0.188182, -0.130485, -0.2594, 0.157198, -0.259543, -0.130895, 0.104626, 0.104626, 0.104626, 0.13991, 0.133164, 0.181081, 0.121625, 0.121625, 0.121625, 0.155435, 0.104626, 0.104626, 0.104626]"
COc1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1,"[-0.143767, -0.158802, 0.084837, 0.003493, -0.495313, 0.371098, -0.002582, -0.125262, -0.095896, -0.097208, -0.095896, -0.125262, -0.483541, 0.272423, -0.139564, -0.118384, 0.224364, -0.394848, -0.390725, 0.224364, -0.394848, -0.118384, 0.110538, 0.110538, 0.110538, 0.117011, 0.110136, 0.10993, 0.107371, 0.10993, 0.110136, 0.096921, 0.096921, 0.040584, 0.122454, 0.122454, 0.122454, 0.040584, 0.122454, 0.122454, 0.122454, 0.096921, 0.096921]"
O1C(c2ccccc2)(c2ccccc2)OC[C@@H]1[C@@H]([N+](C)(C)C)C,"[-0.33259, 0.385442, -0.020558, -0.129975, -0.089999, -0.105733, -0.090808, -0.126761, -0.027434, -0.113491, -0.088989, -0.104499, -0.091012, -0.123343, -0.34477, -0.011041, 0.126191, 0.059548, 0.236914, -0.279768, -0.288727, -0.281862, -0.388736, 0.113453, 0.106081, 0.106912, 0.106205, 0.111002, 0.107037, 0.106058, 0.107214, 0.107531, 0.111824, 0.084919, 0.095058, 0.089087, 0.095454, 0.156423, 0.153844, 0.150943, 0.154776, 0.157446, 0.158704, 0.151642, 0.153705, 0.161579, 0.124135, 0.129134, 0.131837]"
Cn1c(CCC(N)=O)nnc1SCc1ncc(Cl)cc1Cl,"[-0.22139, -0.011235, 0.292634, -0.186383, -0.260426, 0.679522, -0.70785, -0.731396, -0.403493, -0.392875, 0.208056, -0.04456, -0.205481, 0.199201, -0.362603, 0.037029, 0.127884, -0.098934, -0.161467, 0.084296, -0.07736, 0.13437, 0.13437, 0.13437, 0.117447, 0.117447, 0.123935, 0.123935, 0.390512, 0.390512, 0.131735, 0.131735, 0.124513, 0.181951]"
COc1ccnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C,"[-0.142882, -0.181204, 0.33843, -0.315155, 0.170214, -0.4678, 0.356371, -0.304192, 0.539913, -0.579176, -0.218565, -0.073236, 0.240913, -0.177152, -0.028455, -0.142163, 0.105832, -0.440138, 0.606457, -0.642631, -0.132822, -0.204971, 0.118887, 0.118887, 0.118887, 0.161319, 0.114335, 0.112757, 0.112757, 0.128831, 0.122596, 0.125123, 0.090487, 0.122516, 0.122516, 0.122516]"
CN1C(=O)C2C(C(c3ccccc3)=CN2C)n2c1n[nH]c2=O,"[-0.209271, -0.135373, 0.516652, -0.563588, -0.081017, 0.09519, -0.088405, 0.083343, -0.142006, -0.101481, -0.118234, -0.101481, -0.142006, -0.056809, -0.126907, -0.22229, -0.233491, 0.354777, -0.415094, -0.276925, 0.615671, -0.648003, 0.127293, 0.127293, 0.127293, 0.124253, 0.097412, 0.109854, 0.106801, 0.105095, 0.106801, 0.109854, 0.145435, 0.107367, 0.107367, 0.107367, 0.387264]"
O=C(OC)[C@H]([N@H+]1[C@H](C(=O)N)CCC1)c1ccccc1,"[-0.540109, 0.582277, -0.22883, -0.131955, -0.092365, -0.037933, -0.018572, 0.608094, -0.661532, -0.673346, -0.147548, -0.129684, -0.034583, 0.041719, -0.133101, -0.087499, -0.084542, -0.08044, -0.134865, 0.11717, 0.126319, 0.116478, 0.165144, 0.309804, 0.125455, 0.398529, 0.405856, 0.097325, 0.105217, 0.092503, 0.103405, 0.117516, 0.108642, 0.137847, 0.11399, 0.110756, 0.112799, 0.12006]"
Clc1nc2ccccc2nc1OCCC1CCC[NH2+]C1,"[-0.082509, 0.191804, -0.380422, 0.163903, -0.152439, -0.093154, -0.068211, -0.167725, 0.184956, -0.443168, 0.35183, -0.239151, 0.071021, -0.191201, 0.005989, -0.165911, -0.152085, -0.001507, -0.198797, -0.033309, 0.126709, 0.117325, 0.117325, 0.126768, 0.077485, 0.077485, 0.093132, 0.093132, 0.068559, 0.082886, 0.082886, 0.091604, 0.091604, 0.100211, 0.100211, 0.371574, 0.371574, 0.104806, 0.104806]"
CCn1ccnc1S(=O)(=O)Cc1c(C)cc(C)c(C(C)=O)c1C,"[-0.355958, 0.015344, 0.059658, -0.091857, -0.017898, -0.438631, 0.032265, 1.090844, -0.614885, -0.641885, -0.334144, -0.017535, 0.135389, -0.378518, -0.232222, 0.155151, -0.376388, -0.184704, 0.575869, -0.49131, -0.568746, 0.11114, -0.384574, 0.122096, 0.122096, 0.122096, 0.095502, 0.095502, 0.166037, 0.136306, 0.17196, 0.17196, 0.124374, 0.124374, 0.124374, 0.121311, 0.12638, 0.12638, 0.12638, 0.162768, 0.162768, 0.162768, 0.129388, 0.129388, 0.129388]"
Fc1ccccc1C1C2COc3ccccc3C2=Nc2ncnn21,"[-0.15635, 0.255543, -0.224229, -0.053442, -0.116083, -0.108446, -0.095567, 0.079492, -0.145702, 0.043696, -0.253732, 0.261175, -0.222071, -0.03859, -0.133103, -0.067937, -0.126549, 0.314311, -0.485134, 0.423826, -0.577605, 0.182174, -0.375507, 0.052545, 0.146195, 0.113133, 0.115678, 0.126039, 0.103956, 0.138424, 0.095814, 0.095814, 0.144, 0.11878, 0.117624, 0.106241, 0.145587]"
Cc1c(Br)c(C(F)F)nn1CC(=O)n1cccn1,"[-0.389613, 0.160165, -0.106345, -0.059008, 0.015376, 0.423126, -0.229926, -0.229926, -0.378413, 0.167191, -0.232063, 0.54338, -0.526362, 0.049327, -0.036533, -0.208397, 0.069268, -0.386482, 0.145005, 0.145005, 0.145005, 0.074518, 0.185075, 0.185075, 0.171989, 0.15983, 0.143732]"
O=C1C(C)(C)[C@@H]2[C@](C)([C@H]3[C@@]4(C[C@@](O)(CO)[C@H](C3)CC4)CC2)CC1,"[-0.581102, 0.501276, 0.087546, -0.372443, -0.372443, -0.066804, 0.129317, -0.382706, -0.060438, 0.127943, -0.265691, 0.307399, -0.645342, 0.02167, -0.606702, -0.063535, -0.176539, -0.14144, -0.172236, -0.181057, -0.149059, -0.164615, -0.257787, 0.114871, 0.114871, 0.114871, 0.114871, 0.114871, 0.114871, 0.058274, 0.110914, 0.110914, 0.110914, 0.049067, 0.092138, 0.092138, 0.402737, 0.062834, 0.062834, 0.434528, 0.063, 0.072571, 0.072571, 0.070611, 0.070611, 0.073656, 0.073656, 0.076337, 0.076337, 0.074863, 0.074863, 0.086676, 0.086676, 0.117919, 0.117919]"
CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCNC(=O)C1,"[-0.32202, -0.121898, 0.054652, -0.121898, -0.32202, -0.251064, 0.263761, -0.438562, 0.180167, -0.164951, -0.094821, -0.094088, -0.132642, -0.012982, -0.025115, 0.473735, -0.632857, -0.142691, -0.069725, 0.000944, -0.39226, 0.581051, -0.738988, -0.163245, 0.103285, 0.103285, 0.103285, 0.073503, 0.073503, 0.073503, 0.073503, 0.103285, 0.103285, 0.103285, 0.125829, 0.125829, 0.131801, 0.110014, 0.114379, 0.128925, 0.105331, 0.105331, 0.09068, 0.09068, 0.379937, 0.132532, 0.132532]"
CC(C)c1cnc(S(=O)(=O)Cc2cn3ccccc3n2)n1C,"[-0.359774, 0.078527, -0.359774, 0.097012, -0.069522, -0.441398, 0.027996, 1.127068, -0.654931, -0.654931, -0.367144, 0.226074, -0.189711, 0.068656, -0.006636, -0.160686, -0.064131, -0.200637, 0.301351, -0.609203, 0.059321, -0.244102, 0.111278, 0.111278, 0.111278, 0.067882, 0.111278, 0.111278, 0.111278, 0.139634, 0.191844, 0.191844, 0.176486, 0.145663, 0.133922, 0.126667, 0.148828, 0.135378, 0.135378, 0.135378]"
COC(=O)C(C[NH3+])c1cccc(Br)c1,"[-0.133998, -0.240602, 0.611919, -0.568346, -0.206904, 0.03116, -0.427443, 0.103719, -0.15531, -0.063299, -0.152377, 0.126301, -0.144103, -0.207908, 0.116402, 0.116402, 0.116402, 0.16352, 0.112278, 0.112278, 0.389534, 0.389534, 0.389534, 0.125908, 0.118895, 0.131685, 0.144822]"
CCN(CC1CCCO1)c1nn2cc(C)nc2s1,"[-0.357235, 0.041593, -0.10268, -0.115594, 0.19466, -0.189342, -0.15047, 0.071703, -0.366381, 0.250108, -0.430963, 0.17365, -0.237127, 0.238196, -0.383716, -0.604358, 0.185408, -0.004473, 0.115549, 0.115549, 0.115549, 0.078598, 0.078598, 0.10959, 0.10959, 0.047471, 0.092686, 0.092686, 0.08382, 0.08382, 0.056427, 0.056427, 0.169137, 0.127175, 0.127175, 0.127175]"
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,"[-0.377059, 0.161341, -0.239085, 0.077073, -0.368226, 0.221191, -0.643562, -0.24225, 0.031642, 0.068733, -0.594408, 0.008577, -0.374708, 0.142448, -0.331716, -0.088711, 0.149969, -0.288894, 0.216306, -0.614515, 0.056549, 0.115803, 0.11918, 0.116413, 0.113454, 0.046577, 0.433268, 0.092879, 0.094355, 0.057001, 0.065471, 0.433896, 0.114207, 0.10989, 0.122335, 0.117323, 0.126255, 0.067834, 0.108238, 0.111357, 0.052893, 0.410676]"
O=C1C(OC)=C(C)C(=O)C2=C1C(=C)[C@]1(O)N2C[C@H]2[C@@H]1[NH2+]2,"[-0.44042, 0.384798, 0.132096, -0.134578, -0.134577, -0.100163, -0.340078, 0.388631, -0.484371, 0.086225, -0.188093, 0.023517, -0.31646, 0.362624, -0.602323, -0.18374, -0.069713, 0.072263, -0.022521, -0.277336, 0.103703, 0.111629, 0.110791, 0.122927, 0.122955, 0.125756, 0.150906, 0.142261, 0.462121, 0.117852, 0.128076, 0.173351, 0.18124, 0.377413, 0.413237]"
CC[NH2+]Cc1c(C)nn(-c2ccccc2)c1-n1cncn1,"[-0.370303, 0.046744, -0.176058, -0.018567, -0.158879, 0.238511, -0.386222, -0.419659, 0.096632, 0.12969, -0.15777, -0.076766, -0.089542, -0.076766, -0.15777, 0.105182, 0.074503, 0.143587, -0.485117, 0.177376, -0.33871, 0.124819, 0.124819, 0.124819, 0.106088, 0.106088, 0.336421, 0.336421, 0.136705, 0.136705, 0.138083, 0.138083, 0.138083, 0.130859, 0.115805, 0.113781, 0.115805, 0.130859, 0.187297, 0.158361]"
Cc1cc(=O)c(N)nn1-c1ccccc1C(F)(F)F,"[-0.416265, 0.278865, -0.363486, 0.360369, -0.670275, 0.311352, -0.65821, -0.385737, 0.044095, 0.143169, -0.14865, -0.051277, -0.076701, -0.075817, -0.197168, 0.77418, -0.250842, -0.250842, -0.250842, 0.149645, 0.149645, 0.149645, 0.158908, 0.369414, 0.369414, 0.148892, 0.123331, 0.12659, 0.138598]"
Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N1CC2CCCC2C1,"[-0.413975, 0.372717, -0.514809, 0.434341, 0.023441, -0.351259, -0.351259, -0.388726, 0.58106, -0.673276, -0.34302, 0.52891, -0.694578, -0.142031, -0.065165, -0.011373, -0.158481, -0.119968, -0.158481, -0.011373, -0.065165, 0.146946, 0.146946, 0.146946, 0.091038, 0.111913, 0.111913, 0.111913, 0.111913, 0.111913, 0.111913, 0.382484, 0.086992, 0.086992, 0.071993, 0.076413, 0.076413, 0.069513, 0.069513, 0.076413, 0.076413, 0.071993, 0.086992, 0.086992]"
CC(C#N)C[NH+](C)CC(=O)c1sccc1Br,"[-0.363214, 0.009634, 0.35468, -0.538002, -0.076565, 0.056861, -0.260659, -0.195732, 0.470279, -0.494121, -0.191755, 0.152799, -0.125182, -0.1627, 0.111658, -0.067174, 0.127192, 0.127192, 0.127192, 0.160954, 0.141435, 0.141435, 0.320697, 0.155675, 0.155675, 0.155675, 0.176112, 0.176112, 0.192464, 0.161383]"
O=C1NN=C2N(c3c(ccc(NCC4C[NH2+]C4)c3)OC2)C1,"[-0.679484, 0.568975, -0.228014, -0.401057, 0.264083, -0.087985, 0.083122, 0.132146, -0.183513, -0.217489, 0.232556, -0.440726, -0.022271, -0.036286, -0.031121, -0.219917, -0.02955, -0.306716, -0.266034, -0.018662, -0.157173, 0.370578, 0.138558, 0.129499, 0.309218, 0.086004, 0.086736, 0.07467, 0.120356, 0.111141, 0.382341, 0.382082, 0.115262, 0.115169, 0.142591, 0.095697, 0.114719, 0.139256, 0.131235]"
S1C(=O)N(c2ccccc2)C(=O)C1Cc1ccccc1,"[-0.089229, 0.495935, -0.524184, -0.247586, 0.187685, -0.171472, -0.077014, -0.097075, -0.082317, -0.170451, 0.560408, -0.53706, -0.110711, -0.181474, 0.102907, -0.154159, -0.09392, -0.110537, -0.092021, -0.157918, 0.138398, 0.113089, 0.113298, 0.116403, 0.138046, 0.167148, 0.104902, 0.109584, 0.120427, 0.105825, 0.107421, 0.107248, 0.108402]"
O=C([O-])c1cccc(F)c1N(CC(F)(F)F)C1CC1,"[-0.798803, 0.715694, -0.811295, -0.103626, -0.146766, -0.069541, -0.231378, 0.221304, -0.146594, 0.023136, -0.146457, -0.253069, 0.75265, -0.254587, -0.254587, -0.254587, 0.071743, -0.249047, -0.249047, 0.118944, 0.115461, 0.143332, 0.134624, 0.134624, 0.058497, 0.119845, 0.119845, 0.119845, 0.119845]"
S(CC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)C,"[-0.092677, -0.322547, 0.676855, -0.605497, -0.275601, -0.073458, 0.422469, -0.562066, -0.066784, -0.285737, 0.31928, -0.412987, -0.308546, 0.62704, -0.627743, -0.284084, 0.122476, -0.370926, 0.143527, -0.366452, -0.352044, 0.158609, 0.158609, 0.138955, 0.138955, 0.367683, 0.142503, 0.142503, 0.142503, 0.068295, 0.068295, 0.117669, 0.117669, 0.117669, 0.125132, 0.125132, 0.125132, 0.14673, 0.14673, 0.14673]"
CCCNC(=O)n1nc(N2CCCC2)c(C#N)c1N,"[-0.326667, -0.098946, 0.045015, -0.411261, 0.635145, -0.662908, -0.08677, -0.488165, 0.288939, -0.154419, -0.009687, -0.134132, -0.134132, -0.009687, -0.317784, 0.384876, -0.613579, 0.409612, -0.612827, 0.102418, 0.102418, 0.102418, 0.078138, 0.078138, 0.069455, 0.069455, 0.324864, 0.067341, 0.067341, 0.082346, 0.082346, 0.082346, 0.082346, 0.067341, 0.067341, 0.385663, 0.385663]"
NC(=Nc1nc2ccccc2s1)NC(=O)c1ccc(F)cc1,"[-0.649404, 0.658505, -0.618693, 0.379037, -0.490212, 0.193542, -0.178183, -0.100152, -0.112759, -0.133724, -0.020318, -0.066351, -0.476904, 0.595555, -0.61719, -0.09614, -0.069401, -0.22777, 0.315305, -0.162201, -0.22777, -0.069401, 0.374526, 0.374526, 0.125601, 0.107037, 0.111254, 0.124993, 0.371948, 0.133925, 0.158447, 0.158447, 0.133925]"
CC(C)N1C2=NCCCC2N=C1C1CCCC[NH2+]1,"[-0.388788, 0.226194, -0.388788, -0.192575, 0.313958, -0.47502, 0.030177, -0.149098, -0.15779, 0.080813, -0.558118, 0.310435, 0.063112, -0.180551, -0.119965, -0.15984, 0.006614, -0.194361, 0.113987, 0.113987, 0.113987, 0.068769, 0.113987, 0.113987, 0.113987, 0.06721, 0.06721, 0.080952, 0.080952, 0.089774, 0.089774, 0.096161, 0.134437, 0.101712, 0.101712, 0.081032, 0.081032, 0.094672, 0.094672, 0.106356, 0.106356, 0.353442, 0.353442]"
Cc1nc(Br)c(C#N)c(C)c1Br,"[-0.416992, 0.334122, -0.405043, 0.247765, -0.083747, -0.097729, 0.323252, -0.470385, 0.194026, -0.389725, -0.066394, -0.050487, 0.146381, 0.146381, 0.146381, 0.147398, 0.147398, 0.147398]"
O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1,"[-0.715155, 0.520005, -0.356589, -0.062376, 0.249868, -0.295929, -0.38638, 0.270954, -0.190277, 0.784196, -0.252821, -0.251189, -0.236785, -0.096378, 0.109541, -0.082667, -0.02664, -0.003693, 0.045266, -0.162658, -0.193634, 0.052966, -0.126858, 0.321612, 0.124381, 0.125819, 0.174676, 0.184461, 0.166058, 0.159366, 0.150857]"
Cc1ccsc1-c1nccn1C1COCC1[NH+]1CCCCC1,"[-0.366751, 0.129119, -0.17309, -0.174867, 0.078594, -0.163533, 0.271241, -0.543548, -0.019782, -0.122165, -0.045908, 0.029955, 0.011658, -0.316016, 0.005897, 0.025649, -0.039456, -0.03978, -0.14706, -0.123053, -0.14706, -0.03978, 0.129309, 0.129309, 0.129309, 0.142495, 0.167675, 0.129575, 0.168189, 0.101636, 0.088204, 0.088204, 0.097901, 0.097901, 0.119968, 0.343118, 0.111513, 0.111513, 0.094961, 0.094961, 0.075524, 0.075524, 0.094961, 0.094961, 0.111513, 0.111513]"
CCCOc1ccccc1-c1ccc(C(C)=O)c(=O)[nH]1,"[-0.322923, -0.11368, 0.065527, -0.266304, 0.250954, -0.242218, -0.049874, -0.136359, -0.100748, -0.117551, 0.297895, -0.250554, 0.028574, -0.252314, 0.562868, -0.462625, -0.626262, 0.55916, -0.676783, -0.340356, 0.103651, 0.103651, 0.103651, 0.078084, 0.078084, 0.07326, 0.07326, 0.14043, 0.115516, 0.111708, 0.127193, 0.146093, 0.127301, 0.147868, 0.147868, 0.147868, 0.368088]"
CC(C)(C)NC(=O)c1nc(-c2c(F)cccc2F)cs1,"[-0.415759, 0.413099, -0.415759, -0.415759, -0.433518, 0.546576, -0.627666, 0.050697, -0.415057, 0.224552, -0.209789, 0.291262, -0.148372, -0.258732, -0.01792, -0.258732, 0.291262, -0.148372, -0.258521, 0.141657, 0.120541, 0.120541, 0.120541, 0.120541, 0.120541, 0.120541, 0.120541, 0.120541, 0.120541, 0.348074, 0.153945, 0.120747, 0.153945, 0.203275]"
C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(COC1=O)N2,"[-0.326755, -0.066727, -0.02625, -0.212267, 0.345993, -0.29297, 0.579341, -0.644526, -0.475069, 0.679617, -0.666036, 0.032711, 0.062704, -0.152605, -0.090918, -0.107071, -0.090918, -0.152605, -0.243128, 0.244903, -0.021486, -0.332986, 0.59454, -0.628597, -0.328269, 0.143922, 0.143922, 0.108036, 0.124125, 0.124125, 0.400369, 0.086089, 0.108716, 0.107576, 0.108183, 0.107576, 0.108716, 0.143947, 0.143947, 0.360124]"
O=C([O-])C1CCC(CNc2c[nH]c(=O)[nH]c2=O)CC1,"[-0.868783, 0.713828, -0.833473, -0.117091, -0.13245, -0.152758, 0.010158, -0.012638, -0.413217, -0.028882, 0.016764, -0.371277, 0.710262, -0.737673, -0.464933, 0.546075, -0.649185, -0.150788, -0.131916, 0.073238, 0.071409, 0.073521, 0.076233, 0.071689, 0.064038, 0.072508, 0.048941, 0.271916, 0.154845, 0.40638, 0.399602, 0.063815, 0.074302, 0.071379, 0.074164]"
P([O-])([O-])(=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C,"[1.280004, -0.894308, -0.881087, -0.927645, -0.077177, -0.378509, 0.41845, -0.501861, 0.077733, -0.412154, -0.232301, 0.121804, -0.353633, -0.360243, -0.172967, 0.124338, -0.353916, -0.351601, 0.082929, 0.246133, 0.052147, 0.344473, 0.326499, 0.292097, 0.113389, 0.100977, 0.013413, 0.102722, 0.109313, 0.092254, 0.112326, 0.088874, 0.097903, 0.056275, 0.100119, 0.043256, 0.086963, 0.099121, 0.069093, 0.070999, 0.076887, 0.096911]"
CC1CCC(C(C)C)c2nc([O-])c(C#N)c(C#N)c21,"[-0.371958, 0.056454, -0.153835, -0.144685, -0.075627, 0.116442, -0.363694, -0.363694, 0.266908, -0.5782, 0.549899, -0.778727, -0.196689, 0.351059, -0.569533, 0.033577, 0.320212, -0.470179, -0.067798, 0.110026, 0.110026, 0.110026, 0.058574, 0.077057, 0.077057, 0.078282, 0.078282, 0.07325, 0.035563, 0.105321, 0.105321, 0.105321, 0.105321, 0.105321, 0.105321]"
Nc1ccc(N)c2c1cnn2NCc1ccccc1,"[-0.705185, 0.264245, -0.243814, -0.183112, 0.18075, -0.71693, -0.005946, -0.135103, 0.04146, -0.42125, 0.132338, -0.355252, -0.043582, 0.079821, -0.148439, -0.097309, -0.106335, -0.097309, -0.148439, 0.354845, 0.354845, 0.122883, 0.125695, 0.312142, 0.312142, 0.140548, 0.293857, 0.074638, 0.074638, 0.111741, 0.106462, 0.106755, 0.106462, 0.111741]"
Cn1ccc(C(C[NH3+])[NH+]2CCN(c3ccccc3)CC2)c1,"[-0.230674, 0.093298, -0.095547, -0.262112, -0.082687, 0.052582, -0.025532, -0.410357, -0.030983, -0.075442, -0.056701, -0.22799, 0.17443, -0.204922, -0.083022, -0.133701, -0.079985, -0.20287, -0.046688, -0.06731, -0.134707, 0.131848, 0.113981, 0.120702, 0.129974, 0.146388, 0.137389, 0.127206, 0.137697, 0.403349, 0.399181, 0.357992, 0.318079, 0.141995, 0.130416, 0.083454, 0.109374, 0.117114, 0.108215, 0.105928, 0.104867, 0.124736, 0.079602, 0.108921, 0.112181, 0.133485, 0.146842]"
CC(=O)OCC12CC=C(C)C(C1)C(C(C)C)OC2,"[-0.512995, 0.723627, -0.659049, -0.271955, -7e-05, 0.085565, -0.168946, -0.233332, 0.135116, -0.374965, -0.07018, -0.199983, 0.152837, 0.058819, -0.355445, -0.355955, -0.38728, 0.001665, 0.177041, 0.162197, 0.163152, 0.081681, 0.083525, 0.0863, 0.094125, 0.105328, 0.11816, 0.119537, 0.12351, 0.075232, 0.092665, 0.084177, 0.044742, 0.057417, 0.109369, 0.104972, 0.103918, 0.102934, 0.095694, 0.105491, 0.08337, 0.057987]"
CCN(c1ncccc1C(=O)[O-])S(=O)(=O)c1cccc(C)c1,"[-0.354907, 0.040535, -0.341371, 0.306038, -0.381484, 0.100907, -0.154521, -0.050167, -0.161927, 0.718562, -0.809668, -0.791402, 1.153952, -0.635826, -0.635826, -0.114618, -0.083931, -0.08566, -0.124202, 0.169032, -0.379204, -0.148227, 0.114154, 0.114154, 0.114154, 0.087479, 0.087479, 0.098737, 0.131136, 0.135532, 0.120249, 0.125249, 0.122957, 0.125397, 0.125397, 0.125397, 0.136446]"
Cc1cc(C)c(S(=O)(=O)n2c(C)c(CCO)c(=O)n2C)c(C)c1,"[-0.386615, 0.222049, -0.231666, 0.204022, -0.397653, -0.275449, 1.152938, -0.57047, -0.57047, -0.252315, 0.252039, -0.400823, -0.176436, -0.156026, 0.130945, -0.654994, 0.464035, -0.633668, -0.074965, -0.237728, 0.204022, -0.397653, -0.231666, 0.131072, 0.131072, 0.131072, 0.133841, 0.131092, 0.131092, 0.131092, 0.150136, 0.150136, 0.150136, 0.098728, 0.098728, 0.05091, 0.05091, 0.4524, 0.123003, 0.123003, 0.123003, 0.131092, 0.131092, 0.131092, 0.133841]"
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,"[-0.657045, 0.328747, -0.424641, 0.33126, -0.647963, -0.423597, -0.247403, -0.057365, 0.175616, -0.635049, 0.119931, -0.614246, 0.125135, -0.623694, 0.16781, -0.616747, -0.045607, -0.24083, 0.433405, 0.119769, 0.119769, 0.119769, 0.433405, 0.119769, 0.119769, 0.119769, 0.087871, 0.087871, 0.064937, 0.040032, 0.421822, 0.066627, 0.430971, 0.066627, 0.430971, 0.040032, 0.421822, 0.064937, 0.087871, 0.087871]"
CCn1nc(Br)nc1Sc1ccccc1NC(C)=O,"[-0.357136, 0.003878, 0.150552, -0.383331, 0.323568, -0.034751, -0.512473, 0.21812, -0.040829, -0.016137, -0.124914, -0.078908, -0.083653, -0.161673, 0.180186, -0.436221, 0.668551, -0.496724, -0.729814, 0.122634, 0.122634, 0.122634, 0.099386, 0.099386, 0.119744, 0.118228, 0.113744, 0.139829, 0.372251, 0.160413, 0.160413, 0.160413]"
CCC(CC)([NH2+]Cc1cc(F)cc2cccnc12)C(N)=O,"[-0.325204, -0.159696, 0.129179, -0.159696, -0.325204, -0.255061, -0.044296, 0.054232, -0.270413, 0.312198, -0.161099, -0.289691, 0.060779, -0.08057, -0.143438, 0.109951, -0.390584, 0.14021, 0.575705, -0.666387, -0.663106, 0.110943, 0.110943, 0.110943, 0.113155, 0.113155, 0.113155, 0.113155, 0.110943, 0.110943, 0.110943, 0.349658, 0.349658, 0.120373, 0.120373, 0.177022, 0.164172, 0.133825, 0.130949, 0.094356, 0.396764, 0.396764]"
CCC1(CO)CCC[NH+]1Cc1nc(N)c2c(C)c(C)oc2n1,"[-0.3261, -0.179372, 0.181187, 0.035104, -0.578337, -0.179372, -0.134249, -0.032094, -0.055485, -0.148811, 0.422829, -0.589329, 0.492869, -0.629627, -0.265462, 0.001469, -0.341768, 0.218426, -0.398231, -0.238413, 0.396617, -0.545453, 0.116868, 0.116868, 0.116868, 0.100658, 0.100658, 0.086194, 0.086194, 0.40547, 0.100658, 0.100658, 0.093658, 0.093658, 0.114183, 0.114183, 0.297654, 0.147923, 0.147923, 0.376493, 0.376493, 0.126313, 0.126313, 0.126313, 0.140467, 0.140467, 0.140467]"
s1c2c(N3CC[NH2+]CC3)nc(SC)nc2c2c1CCCC2,"[0.014957, -0.1916, 0.344747, -0.210783, -0.061533, -0.029175, -0.182929, -0.024927, -0.057031, -0.466021, 0.348495, -0.077442, -0.340302, -0.435962, 0.211043, -0.040605, 0.029887, -0.153516, -0.114553, -0.125662, -0.136663, 0.10098, 0.099379, 0.117155, 0.117995, 0.371822, 0.369157, 0.112761, 0.095219, 0.099204, 0.10691, 0.136144, 0.138358, 0.15759, 0.098354, 0.099245, 0.076765, 0.079295, 0.076214, 0.075953, 0.085072, 0.086003]"
O=c1cc(CSc2ccc(Cl)cc2)[nH]c2nccn12,"[-0.648699, 0.572554, -0.431817, 0.337418, -0.233622, -0.137781, 0.056034, -0.108278, -0.152662, 0.157881, -0.146243, -0.152662, -0.108278, -0.34579, 0.462516, -0.576269, 0.010726, -0.118205, -0.143148, 0.18348, 0.149432, 0.149432, 0.130983, 0.139987, 0.139987, 0.130983, 0.390149, 0.137691, 0.154204]"
Nc1oc2cccnc2c1-c1nc2c(s1)CCCC2,"[-0.634865, 0.465066, -0.22817, 0.154864, -0.146843, -0.157885, 0.0728, -0.456449, 0.172614, -0.304369, 0.231536, -0.512822, 0.16761, -0.046284, -0.052773, -0.141984, -0.118511, -0.116584, -0.176344, 0.39779, 0.39779, 0.156445, 0.126178, 0.091285, 0.088853, 0.088853, 0.075941, 0.075941, 0.074233, 0.074233, 0.090925, 0.090925]"
O=C([O-])c1ccc(-c2csc(CC(F)(F)F)n2)cc1,"[-0.830119, 0.691327, -0.828982, -0.067007, -0.091614, -0.140714, 0.052485, 0.178953, -0.259469, 0.081555, 0.230553, -0.422256, 0.810388, -0.258794, -0.259856, -0.268008, -0.425818, -0.127057, -0.09211, 0.109218, 0.112934, 0.189605, 0.196316, 0.196316, 0.112934, 0.109218]"
Cc1nc2cc(-c3cn(CC[NH3+])cn3)ccc2n1C1CC1,"[-0.432528, 0.404835, -0.636136, 0.160799, -0.202867, 0.036723, 0.129658, -0.182086, 0.047564, -0.088429, 0.02638, -0.443354, 0.085864, -0.5536, -0.147945, -0.169066, 0.084738, -0.101813, 0.094435, -0.248472, -0.248472, 0.151028, 0.151028, 0.151028, 0.119583, 0.164625, 0.120679, 0.120679, 0.103748, 0.103748, 0.402514, 0.402514, 0.402514, 0.150525, 0.116098, 0.123641, 0.084908, 0.128727, 0.128727, 0.128727, 0.128727]"
O=C1N2c3c(cccc3CCC2)C12C(C#N)=C(N)OC1=C2C(=O)CCC1,"[-0.628415, 0.47826, -0.15498, 0.079799, -0.043391, -0.128019, -0.117969, -0.14676, 0.037042, -0.156804, -0.145574, -0.001537, 0.036483, -0.306592, 0.364579, -0.598415, 0.47855, -0.638103, -0.211591, 0.315834, -0.24533, 0.491252, -0.546599, -0.265616, -0.098175, -0.226774, 0.120499, 0.106088, 0.114538, 0.090544, 0.097633, 0.100081, 0.085426, 0.092552, 0.082712, 0.410817, 0.396252, 0.120362, 0.128457, 0.09109, 0.083665, 0.128295, 0.129833]"
Nc1ccccc1SC(CC(=O)c1cccs1)c1cccnc1,"[-0.69265, 0.271491, -0.230467, -0.07408, -0.159583, -0.108219, -0.064984, -0.174312, 0.016081, -0.290502, 0.490326, -0.50669, -0.149513, -0.087061, -0.118234, -0.155686, 0.102456, 0.039151, -0.08701, -0.136436, 0.094846, -0.432301, 0.067491, 0.339872, 0.339872, 0.128964, 0.108546, 0.108148, 0.10632, 0.102426, 0.141047, 0.141047, 0.132503, 0.141179, 0.17585, 0.125503, 0.125656, 0.08947, 0.079479]"
Cc1ccc(S(=O)(=O)n2cccc2CO)cc1,"[-0.386666, 0.199774, -0.149681, -0.065011, -0.144953, 1.15224, -0.575402, -0.575402, -0.217628, -0.076615, -0.18182, -0.243474, 0.120672, 0.073174, -0.6142, -0.065011, -0.149681, 0.129655, 0.129655, 0.129655, 0.133055, 0.128645, 0.130936, 0.140838, 0.135213, 0.069195, 0.069195, 0.441942, 0.128645, 0.133055]"
S1CN(C(=O)C)[C@H](C(=O)N[C@H](C([O-])=O)Cc2ccc(O)cc2)C1,"[-0.145695, -0.037505, -0.186026, 0.614235, -0.67892, -0.483369, 0.012342, 0.525473, -0.63362, -0.407375, 0.042512, 0.691362, -0.797518, -0.832458, -0.201968, 0.068243, -0.132964, -0.255788, 0.325288, -0.588383, -0.232886, -0.130406, -0.172479, 0.090501, 0.113042, 0.155694, 0.162906, 0.167373, 0.118762, 0.338315, 0.068021, 0.096793, 0.092553, 0.114317, 0.140421, 0.475798, 0.129507, 0.114069, 0.121084, 0.138751]"
Clc1c2[nH]ccc(=O)c2cc(N=Cc2ccc(C#N)cc2)c1N,"[-0.084426, -0.09709, 0.169286, -0.268964, 0.121885, -0.350905, 0.445353, -0.705734, -0.139302, -0.151659, 0.094451, -0.315885, 0.101985, 0.066565, -0.125039, -0.098298, 0.035595, 0.325721, -0.520446, -0.104533, -0.114297, 0.217708, -0.606173, 0.352036, 0.139561, 0.145857, 0.119951, 0.104176, 0.134027, 0.136413, 0.141767, 0.123052, 0.361116, 0.346245]"
O=C1C(OC)=CC23c4c(O)c(OC)ccc4CC([NH+](C)CC2)C3=C1,"[-0.551349, 0.426889, 0.095088, -0.252662, -0.122609, -0.174847, 0.108369, -0.118092, 0.177738, -0.466733, 0.11883, -0.218043, -0.126861, -0.207107, -0.165779, 0.051901, -0.229185, 0.08003, 0.012149, -0.253368, -0.034986, -0.198185, 0.072122, -0.266799, 0.088137, 0.103796, 0.102962, 0.138514, 0.43546, 0.101381, 0.112764, 0.103486, 0.129837, 0.119562, 0.124921, 0.12139, 0.131623, 0.341592, 0.146526, 0.156435, 0.147289, 0.111057, 0.129548, 0.126511, 0.113989, 0.156709]"
C[NH+](C)C1CC[NH2+]C1c1cccc(Br)c1,"[-0.250348, 0.047829, -0.250348, 0.070438, -0.216643, 0.003099, -0.211583, 0.0575, 0.036283, -0.146315, -0.063008, -0.142482, 0.124996, -0.135091, -0.19289, 0.149787, 0.149787, 0.149787, 0.3359, 0.149787, 0.149787, 0.149787, 0.12157, 0.127449, 0.127449, 0.119667, 0.119667, 0.369229, 0.369229, 0.136039, 0.135591, 0.123091, 0.13467, 0.150286]"
CCOC(=O)C=C(N)C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.37139, 0.131351, -0.347874, 0.643456, -0.668002, -0.557137, 0.382915, -0.602069, -0.049402, -0.172226, -0.011829, -0.244381, 0.698293, -0.682047, -0.356087, 0.452666, -0.429597, -0.429597, -0.429597, -0.011829, -0.172226, 0.115595, 0.115595, 0.115595, 0.06415, 0.06415, 0.139698, 0.358351, 0.358351, 0.084512, 0.093111, 0.093111, 0.078802, 0.078802, 0.124773, 0.124773, 0.124773, 0.124773, 0.124773, 0.124773, 0.124773, 0.124773, 0.124773, 0.078802, 0.078802, 0.093111, 0.093111]"
O=c1[nH]nc(SCC2=NCCN2C(F)F)n1Cc1ccccc1,"[-0.696438, 0.605496, -0.232031, -0.330971, 0.190371, -0.018127, -0.265288, 0.387308, -0.546218, 0.015466, -0.036586, -0.307414, 0.512345, -0.229856, -0.229856, -0.175996, -0.040516, 0.064688, -0.146269, -0.090474, -0.1039, -0.090474, -0.146269, 0.395994, 0.173897, 0.173897, 0.090198, 0.090198, 0.090125, 0.090125, 0.069768, 0.09637, 0.09637, 0.109544, 0.108528, 0.107924, 0.108528, 0.109544]"
COc1nc2ccccc2nc1SCC(=O)NCc1ccco1,"[-0.125702, -0.207765, 0.36508, -0.457413, 0.176527, -0.172329, -0.084015, -0.094129, -0.163376, 0.148562, -0.338751, 0.090213, -0.043562, -0.292434, 0.614517, -0.660222, -0.398336, -0.035435, 0.180768, -0.256827, -0.205151, 0.011624, -0.181567, 0.111614, 0.111614, 0.111614, 0.123161, 0.114188, 0.114188, 0.126689, 0.15944, 0.15944, 0.353391, 0.105884, 0.105884, 0.159294, 0.14694, 0.126382]"
CC(C(F)(F)F)S(=O)(=O)N(Cc1ccc(F)cc1)C1CC1,"[-0.326305, -0.305177, 0.782085, -0.245843, -0.245843, -0.245843, 1.15728, -0.611162, -0.611162, -0.305425, -0.048916, 0.0585, -0.106318, -0.232167, 0.294479, -0.174337, -0.232167, -0.106318, 0.092877, -0.246377, -0.246377, 0.137833, 0.137833, 0.137833, 0.187962, 0.095747, 0.095747, 0.11274, 0.146952, 0.146952, 0.11274, 0.080822, 0.127839, 0.127839, 0.127839, 0.127839]"
CCNc1ncccc1S(=O)(=O)NC(C)(C)C(N)=O,"[-0.352118, 0.084986, -0.373547, 0.409412, -0.460475, 0.15232, -0.201216, 0.004724, -0.302853, 1.237363, -0.63135, -0.63135, -0.590241, 0.264368, -0.420339, -0.420339, 0.588548, -0.67569, -0.687983, 0.115531, 0.115531, 0.115531, 0.055322, 0.055322, 0.29005, 0.097965, 0.133814, 0.122456, 0.332868, 0.130954, 0.130954, 0.130954, 0.130954, 0.130954, 0.130954, 0.392836, 0.392836]"
COn1c(I)nc2ccccc12,"[-0.155448, -0.146079, 0.076773, 0.191886, 0.020109, -0.528751, 0.172256, -0.156662, -0.105473, -0.095845, -0.171457, 0.056479, 0.117041, 0.117041, 0.117041, 0.130443, 0.109683, 0.114907, 0.136055]"
C[C@H]1Oc2ccc(C(=CC(=O)[O-])C3CCC3)cc2NC1=O,"[-0.379874, 0.122864, -0.275962, 0.152897, -0.193086, -0.144543, 0.064812, 0.073085, -0.371687, 0.767312, -0.828335, -0.844049, 0.004265, -0.158636, -0.128658, -0.158636, -0.22199, 0.126607, -0.380756, 0.544399, -0.654596, 0.127038, 0.127038, 0.127038, 0.089651, 0.135869, 0.112804, 0.138957, 0.062206, 0.074132, 0.074132, 0.07121, 0.07121, 0.074132, 0.074132, 0.144349, 0.38067]"
S(c1oc(C)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1)CC,"[-0.128845, 0.161658, -0.2002, 0.212136, -0.398064, -0.083219, 0.068973, -0.296402, 0.371204, -0.631496, 0.463928, -0.659158, -0.220374, 0.297305, -0.483209, -0.143795, 0.234691, -0.388903, -0.221486, -0.317019, -0.072488, -0.315934, 0.133609, 0.133609, 0.133609, 0.079493, 0.395167, 0.395167, 0.366366, 0.137496, 0.137496, 0.137496, 0.160365, 0.100115, 0.100115, 0.113533, 0.113533, 0.113533]"
NS(=O)(=O)c1c(Cl)cc(Cl)cc1Br,"[-0.788328, 1.298984, -0.665525, -0.665525, -0.228915, 0.194582, -0.06971, -0.225872, 0.213031, -0.090821, -0.20932, 0.151342, -0.078935, 0.4067, 0.4067, 0.178685, 0.172928]"
[O-]C(=O)CCC[C@H]1N(C=O)C[C@H]2[C@@H]3[N@@H+](CCC[C@H]13)CCC2,"[-0.857232, 0.75302, -0.856976, -0.279695, -0.091855, -0.196561, 0.081048, -0.129807, 0.380559, -0.655329, -0.050762, -0.03537, 0.071194, -0.041143, -0.036842, -0.145598, -0.168726, -0.079902, -0.030912, -0.15001, -0.172411, 0.103058, 0.103004, 0.068586, 0.079753, 0.091899, 0.09885, 0.075433, 0.0974, 0.092686, 0.08645, 0.084721, 0.108629, 0.345589, 0.11037, 0.110198, 0.08392, 0.100016, 0.089869, 0.096145, 0.079319, 0.110086, 0.108253, 0.089544, 0.100383, 0.091626, 0.087521]"
CC1(C)CC(=O)C2(CC(=O)N3CCc4ccccc4C23)C(=O)C1,"[-0.396407, 0.27739, -0.396407, -0.345345, 0.496598, -0.51395, -0.11366, -0.299871, 0.563378, -0.671475, -0.195609, 0.005079, -0.189478, 0.06795, -0.152497, -0.09684, -0.103408, -0.129053, -0.004213, 0.087992, 0.496598, -0.51395, -0.345345, 0.118354, 0.118354, 0.118354, 0.118354, 0.118354, 0.118354, 0.142279, 0.142279, 0.156876, 0.156876, 0.078746, 0.078746, 0.109198, 0.109198, 0.114724, 0.10905, 0.112479, 0.085916, 0.081471, 0.142279, 0.142279]"
Cc1nc2sc3c(c2c(=O)n1CC(O)CO)C(C(=O)[O-])CC3,"[-0.44424, 0.45459, -0.531112, 0.189527, 0.024747, -0.011648, 0.023739, -0.202178, 0.509277, -0.605394, -0.149106, -0.101152, 0.203823, -0.617101, 0.046103, -0.597338, -0.135225, 0.709309, -0.858616, -0.813589, -0.117255, -0.142572, 0.150647, 0.150647, 0.150647, 0.105965, 0.105965, 0.063022, 0.420077, 0.062587, 0.062587, 0.439578, 0.087294, 0.088143, 0.088143, 0.095055, 0.095055]"
Cn1ncc2c1C1(C[NH2+]C2)C[NH+](Cc2ccccc2)C1,"[-0.269107, 0.212424, -0.423938, -0.046929, -0.077989, -0.006401, 0.074195, -0.080589, -0.180034, -0.014169, -0.11667, 0.044896, -0.106482, 0.06697, -0.148201, -0.09269, -0.094571, -0.09269, -0.148201, -0.11667, 0.139962, 0.139962, 0.139962, 0.145217, 0.143283, 0.143283, 0.37108, 0.37108, 0.126295, 0.126295, 0.152808, 0.152808, 0.330718, 0.125921, 0.125921, 0.122224, 0.111088, 0.110019, 0.111088, 0.122224, 0.152808, 0.152808]"
Cc1csc2nc(C(C)C(N)=O)c(Br)n12,"[-0.397095, 0.250019, -0.305564, 0.075894, 0.234008, -0.556692, 0.140162, -0.092156, -0.343404, 0.643469, -0.694812, -0.716492, 0.025869, -0.034786, -0.075845, 0.139352, 0.139352, 0.139352, 0.201061, 0.112831, 0.116225, 0.116225, 0.116225, 0.3834, 0.3834]"
CCCN1C=N[C@@H](c2cccc(Br)c2)C1=[NH2+],"[-0.321636, -0.102115, -0.040106, -0.097818, 0.208442, -0.46256, 0.004101, 0.085769, -0.146199, -0.063691, -0.142495, 0.122799, -0.136512, -0.194179, 0.424171, -0.545135, 0.105034, 0.105034, 0.105034, 0.080112, 0.080112, 0.114624, 0.114624, 0.175521, 0.176021, 0.133111, 0.123104, 0.135497, 0.13968, 0.409828, 0.409828]"
COc1ccc(OC)c(-c2ccc(CC#N)c(C)n2)c1,"[-0.128173, -0.257738, 0.238248, -0.210496, -0.209406, 0.201397, -0.224585, -0.129359, -0.066422, 0.24782, -0.179076, -0.089453, 0.008009, -0.21501, 0.392377, -0.561844, 0.281355, -0.412791, -0.476269, -0.23742, 0.10414, 0.10414, 0.10414, 0.132818, 0.131349, 0.104246, 0.104246, 0.104246, 0.134629, 0.134095, 0.16997, 0.16997, 0.133532, 0.133532, 0.133532, 0.130253]"
Brc1csc2snc(-c3ccon3)c12,"[-0.068568, 0.073736, -0.235488, 0.172673, -0.087731, 0.239548, -0.424346, 0.21918, 0.161043, -0.265602, 0.071482, -0.025526, -0.311422, -0.078529, 0.203245, 0.189651, 0.166654]"
CC1CCC[NH+](Cc2c(N)n(C)c(=O)n(C)c2=O)C1,"[-0.361754, 0.059654, -0.164442, -0.152567, -0.037119, -0.021824, -0.036914, -0.361906, 0.417771, -0.624137, -0.173647, -0.215362, 0.613021, -0.65212, -0.174999, -0.204029, 0.494825, -0.62201, -0.071403, 0.110113, 0.110113, 0.110113, 0.063194, 0.080905, 0.080905, 0.095536, 0.095536, 0.105233, 0.105233, 0.305544, 0.126962, 0.126962, 0.386902, 0.386902, 0.135103, 0.135103, 0.135103, 0.121939, 0.121939, 0.121939, 0.11384, 0.11384]"
Cc1nnc(Sc2c(N)cnc3ccc(Br)cc23)o1,"[-0.453824, 0.486724, -0.392103, -0.332621, 0.313364, -0.004043, -0.139117, 0.258289, -0.609155, 0.045071, -0.400842, 0.165258, -0.129386, -0.156782, 0.131693, -0.136628, -0.210939, 0.044931, -0.223896, 0.170592, 0.170592, 0.170592, 0.368544, 0.368544, 0.120907, 0.125414, 0.133409, 0.115414]"
O(c1c(OCc2ccccc2)ccc(NC(=[NH2+])C)c1)Cc1ccccc1,"[-0.237554, 0.178028, 0.134331, -0.258449, 0.022794, 0.060057, -0.135612, -0.090837, -0.095143, -0.091468, -0.148372, -0.180551, -0.193307, 0.215799, -0.380516, 0.591714, -0.636146, -0.481552, -0.292645, 0.025111, 0.064836, -0.147737, -0.095995, -0.11527, -0.096869, -0.15061, 0.087711, 0.077668, 0.113895, 0.10884, 0.106938, 0.107541, 0.11414, 0.142901, 0.135725, 0.378732, 0.406811, 0.417589, 0.16099, 0.17472, 0.179224, 0.162379, 0.072759, 0.069501, 0.092441, 0.105839, 0.105565, 0.105965, 0.108094]"
Cn1c(=O)c2nc(Cl)n(CC#N)c2n(C)c1=O,"[-0.205669, -0.171575, 0.502051, -0.615883, -0.080445, -0.457233, 0.316775, -0.022857, -0.072256, -0.105863, 0.334427, -0.470465, 0.217761, -0.102462, -0.228559, 0.592878, -0.629302, 0.127572, 0.127572, 0.127572, 0.194891, 0.194891, 0.14206, 0.14206, 0.14206]"
S=c1n(C)c(=O)n(CC(C)C)c2ncn(Cc3ccccc3)c12,"[-0.565931, 0.236888, -0.094497, -0.206666, 0.58635, -0.621938, -0.142514, -0.046865, 0.101738, -0.361882, -0.363487, 0.274594, -0.506682, 0.160835, 0.023945, -0.067489, 0.064136, -0.145893, -0.092193, -0.098588, -0.089712, -0.144492, -0.074695, 0.133111, 0.119336, 0.121749, 0.099745, 0.093296, 0.052162, 0.111623, 0.106353, 0.110697, 0.102649, 0.101553, 0.113936, 0.140645, 0.100187, 0.10141, 0.119411, 0.110466, 0.109756, 0.107906, 0.119047]"
[S+](O)(C(c1ccccc1)c1ccccc1)CC[NH+]1CCOCC1,"[0.67545, -0.504024, -0.169159, 0.070941, -0.134755, -0.086094, -0.094608, -0.076591, -0.159961, 0.062352, -0.14798, -0.080731, -0.091412, -0.088774, -0.141462, -0.294604, -0.036576, 0.00911, -0.087766, 0.044922, -0.327025, 0.044556, -0.084814, 0.501271, 0.171948, 0.127958, 0.112948, 0.111792, 0.11045, 0.132404, 0.118388, 0.110568, 0.11201, 0.113626, 0.129064, 0.155861, 0.202641, 0.133077, 0.149397, 0.333915, 0.137575, 0.140876, 0.074692, 0.088514, 0.070226, 0.094784, 0.126845, 0.138172]"
s1c(CCO)c(CC)[n+](Cc2c(N)nc(C)cc2)c1,"[0.231885, -0.046063, -0.207018, 0.136817, -0.631787, 0.114705, -0.144972, -0.319103, 0.081599, -0.076993, -0.096828, 0.419517, -0.696774, -0.573003, 0.345221, -0.407246, -0.251986, -0.073275, -0.057359, 0.133746, 0.116615, 0.050127, 0.066275, 0.440585, 0.115678, 0.123124, 0.107203, 0.120143, 0.112692, 0.155174, 0.139335, 0.365042, 0.358125, 0.132555, 0.133047, 0.121853, 0.128839, 0.10973, 0.222777]"
Cc1cccc2c1C([NH+](C)C1CC[NH+](C)CC1)C[NH+](C)C2C[NH3+],"[-0.397356, 0.145601, -0.151631, -0.062022, -0.153434, 0.003259, -0.078872, 0.05047, -0.043134, -0.248302, 0.114176, -0.232044, -0.034256, 0.033216, -0.251192, -0.034256, -0.232044, -0.123744, 0.011795, -0.274985, 0.057578, -0.029134, -0.422819, 0.137364, 0.137364, 0.137364, 0.121911, 0.118512, 0.140998, 0.119952, 0.294264, 0.154122, 0.154122, 0.154122, 0.11459, 0.135203, 0.135203, 0.124053, 0.124053, 0.344894, 0.144616, 0.144616, 0.144616, 0.124053, 0.124053, 0.135203, 0.135203, 0.157587, 0.157587, 0.343271, 0.167838, 0.167838, 0.167838, 0.123163, 0.146207, 0.146207, 0.391714, 0.391714, 0.391714]"
Cc1ccc(Cc2ccc(F)cc2)n1-n1cnnc1,"[-0.392787, 0.158467, -0.280074, -0.263548, 0.105574, -0.223759, 0.098707, -0.118337, -0.235272, 0.290918, -0.174803, -0.235272, -0.118337, -0.005945, 0.093418, 0.091628, -0.348075, -0.348075, 0.091628, 0.133688, 0.133688, 0.133688, 0.142381, 0.135268, 0.105067, 0.105067, 0.120655, 0.14607, 0.14607, 0.120655, 0.195822, 0.195822]"
[O-]C(=O)C1=CNC2=C(C=Nc3c(O)cccc3)CC[C@H](C)N2C1=O,"[-0.828159, 0.742544, -0.824784, -0.332529, 0.137142, -0.283955, 0.280318, -0.173547, 0.114322, -0.457341, 0.094735, 0.253206, -0.51847, -0.248304, -0.097411, -0.140927, -0.179262, -0.125781, -0.175205, 0.185696, -0.394014, -0.186235, 0.530478, -0.635857, 0.155087, 0.349547, 0.08488, 0.456301, 0.134442, 0.104396, 0.10591, 0.114761, 0.073264, 0.083453, 0.086955, 0.097204, 0.056568, 0.119968, 0.125567, 0.115037]"
CC1CNc2c(F)cccc2C1[NH+]1CC[NH2+]CC1,"[-0.377905, -0.001486, 0.001821, -0.407816, 0.080082, 0.191097, -0.149329, -0.224859, -0.096815, -0.171065, -0.039296, 0.057148, -0.03936, -0.089357, -0.03654, -0.187299, -0.03654, -0.089357, 0.114379, 0.114379, 0.114379, 0.089212, 0.071551, 0.071551, 0.314391, 0.146198, 0.110223, 0.126496, 0.119917, 0.330366, 0.148581, 0.148581, 0.138208, 0.138208, 0.373338, 0.373338, 0.138208, 0.138208, 0.148581, 0.148581]"
CC(C(=O)[O-])c1cnc(-c2ccccc2Cl)nc1,"[-0.338877, -0.09931, 0.707073, -0.849668, -0.795147, 0.021559, 0.115302, -0.439515, 0.378463, -0.068115, -0.100178, -0.099488, -0.06673, -0.161311, 0.132429, -0.133471, -0.427856, 0.09795, 0.112991, 0.112991, 0.112991, 0.086655, 0.106771, 0.116446, 0.116515, 0.118964, 0.135797, 0.106771]"
CC(C)(C)OC(=O)N1CC(O)C(c2ccccc2)C1,"[-0.424272, 0.457054, -0.437339, -0.435302, -0.352862, 0.690207, -0.685748, -0.216049, -0.090707, 0.25416, -0.656009, -0.085692, 0.076299, -0.1598, -0.094809, -0.113026, -0.09406, -0.158325, -0.040405, 0.125592, 0.125592, 0.125592, 0.125592, 0.125592, 0.125592, 0.125592, 0.125592, 0.125592, 0.082339, 0.082339, 0.041075, 0.44445, 0.086498, 0.112937, 0.106707, 0.104159, 0.106707, 0.112937, 0.078104, 0.078104]"
COc1ccc(C([NH3+])(CC(C)C)C(=O)[O-])cc1OC,"[-0.134872, -0.192255, 0.144672, -0.210043, -0.128084, 0.020738, 0.131197, -0.45846, -0.242113, 0.128375, -0.373882, -0.359355, 0.647057, -0.75921, -0.781476, -0.249791, 0.155653, -0.242704, -0.124895, 0.102017, 0.102017, 0.102017, 0.130112, 0.111548, 0.383331, 0.383331, 0.383331, 0.101638, 0.101638, 0.041204, 0.106498, 0.106498, 0.106498, 0.106498, 0.106498, 0.106498, 0.142225, 0.102017, 0.102017, 0.102017]"
Fc1cc2c([nH]c(C(=[NH+]Cc3c(OC)cccc3OC)N)c2)cc1,"[-0.177159, 0.273743, -0.284133, 0.042329, 0.153142, -0.298695, 0.067746, 0.478461, -0.329935, 0.010828, -0.174053, 0.237959, -0.209906, -0.132602, -0.279729, -0.034874, -0.283594, 0.24132, -0.205488, -0.131691, -0.59583, -0.283915, -0.157447, -0.230235, 0.156287, 0.364297, 0.361665, 0.079639, 0.084952, 0.112407, 0.103446, 0.103921, 0.124807, 0.115381, 0.127155, 0.10301, 0.112644, 0.102337, 0.402374, 0.408913, 0.163002, 0.136658, 0.140867]"
COc1ccc2oc(C)c(-c3nnc(C[NH3+])o3)c2c1,"[-0.126537, -0.246132, 0.25656, -0.230457, -0.159003, 0.166222, -0.202183, 0.34278, -0.431368, -0.233541, 0.396593, -0.345953, -0.35493, 0.364821, -0.079912, -0.434028, -0.210963, 0.016683, -0.254269, 0.105098, 0.105098, 0.105098, 0.134874, 0.148036, 0.155735, 0.155735, 0.155735, 0.172883, 0.172883, 0.411137, 0.411137, 0.411137, 0.121029]"
CC(CSc1nncn1C1CC1)c1ccccc1,"[-0.363632, 0.05382, -0.167883, -0.051652, 0.221646, -0.389474, -0.377322, 0.107496, -0.043528, 0.085291, -0.246802, -0.246802, 0.077292, -0.154727, -0.093591, -0.113845, -0.093591, -0.154727, 0.112304, 0.112304, 0.112304, 0.06839, 0.107479, 0.107479, 0.168358, 0.098265, 0.132066, 0.132066, 0.132066, 0.132066, 0.111316, 0.104993, 0.104266, 0.104993, 0.111316]"
N#CCC(=O)CCc1cccc(Br)c1,"[-0.559906, 0.413924, -0.352438, 0.574779, -0.532861, -0.270086, -0.159227, 0.128115, -0.161646, -0.070346, -0.164929, 0.12442, -0.156291, -0.210258, 0.216198, 0.216198, 0.139006, 0.139006, 0.092884, 0.092884, 0.117853, 0.117473, 0.130183, 0.135067]"
NS(=O)(=O)c1c(F)cc(F)cc1Br,"[-0.831527, 1.312444, -0.670158, -0.670158, -0.312906, 0.3677, -0.128359, -0.361183, 0.382615, -0.141977, -0.289078, 0.168584, -0.063149, 0.413743, 0.413743, 0.218502, 0.191162]"
[N@H+]1(C)[C@H]2c3c4c(ccc3CC1)[C@@H]([NH3+])c1c-4c(ccc1)C2,"[0.008265, -0.251782, 0.090832, -0.030228, -0.016447, -0.010987, -0.126673, -0.15988, 0.07234, -0.192774, -0.033836, 0.131168, -0.453935, 0.000616, -0.037553, 0.091163, -0.151543, -0.094025, -0.143883, -0.210496, 0.330055, 0.145234, 0.150956, 0.142026, 0.125437, 0.127625, 0.117406, 0.124129, 0.110827, 0.120117, 0.117221, 0.122884, 0.39834, 0.398286, 0.399648, 0.120328, 0.105554, 0.12696, 0.122722, 0.113904]"
O=C1c2ccccc2C2(O)NC3=NONC3=NC12O,"[-0.495533, 0.374978, -0.077127, -0.066932, -0.097889, -0.049434, -0.117966, -0.012479, 0.357286, -0.608257, -0.411013, 0.273086, -0.372125, -0.029175, -0.244583, 0.313193, -0.571782, 0.265256, -0.580899, 0.121441, 0.121595, 0.121725, 0.133799, 0.44507, 0.376594, 0.379921, 0.451249]"
CNc1nc(-c2c(Cl)cccc2OC)ncc1F,"[-0.177304, -0.360515, 0.32017, -0.513121, 0.403641, -0.19796, 0.14502, -0.114162, -0.205687, -0.034759, -0.24461, 0.258588, -0.216375, -0.130526, -0.48098, 0.042892, 0.113804, -0.121936, 0.103713, 0.103713, 0.103713, 0.331182, 0.139013, 0.120585, 0.135449, 0.110366, 0.110366, 0.110366, 0.145353]"
O=C([O-])CNc1ncnc2c(Cl)cc(Cl)cc12,"[-0.832663, 0.714671, -0.788149, -0.131156, -0.304931, 0.404268, -0.53266, 0.293947, -0.533253, 0.186018, 0.10573, -0.116792, -0.203539, 0.169093, -0.123158, -0.184434, -0.066937, 0.107103, 0.107103, 0.315797, 0.088564, 0.169071, 0.15631]"
NC(c1nnc(CO)o1)c1cccc(F)c1Cl,"[-0.741855, 0.091689, 0.345154, -0.34967, -0.361154, 0.352758, 0.030127, -0.591105, -0.230435, 0.013341, -0.150032, -0.06295, -0.218554, 0.242883, -0.147497, -0.03277, -0.064267, 0.336224, 0.336224, 0.129583, 0.109713, 0.109713, 0.446264, 0.126754, 0.121515, 0.15835]"
CC(NC(=O)C1CC1C)c1nc2cc(-c3ccccc3F)ncn2n1,"[-0.374288, 0.143055, -0.440433, 0.60517, -0.713322, -0.202306, -0.247785, 0.050642, -0.339415, 0.320087, -0.562648, 0.336525, -0.271377, 0.265284, -0.107799, -0.096323, -0.121058, -0.058966, -0.23141, 0.267697, -0.158595, -0.436667, 0.19635, 0.120808, -0.406027, 0.130036, 0.130036, 0.130036, 0.087986, 0.349955, 0.119819, 0.125939, 0.125939, 0.079574, 0.108699, 0.108699, 0.108699, 0.186325, 0.122311, 0.116571, 0.1181, 0.151642, 0.162437]"
Clc1c(C)cc2c(c1)SC(NNCCO)=NS2(=O)=O,"[-0.095704, 0.121299, 0.115692, -0.375873, -0.119032, -0.159181, 0.087878, -0.182997, -0.059936, 0.398384, -0.255998, -0.298798, -0.042723, 0.116653, -0.639767, -0.610929, 1.221394, -0.655172, -0.606792, 0.129703, 0.135709, 0.128521, 0.147464, 0.171539, 0.338308, 0.293962, 0.070318, 0.078184, 0.056371, 0.050776, 0.440749]"
COC(=O)C(C)Sc1nnc2[nH]c(=O)c(C)c(C)n12,"[-0.129911, -0.2422, 0.624928, -0.581124, -0.069116, -0.350974, -0.058947, 0.219108, -0.31425, -0.457608, 0.451168, -0.408621, 0.563082, -0.642404, -0.114601, -0.338281, 0.272586, -0.412574, -0.139926, 0.117294, 0.117294, 0.117294, 0.121666, 0.130044, 0.130044, 0.130044, 0.410952, 0.127704, 0.127704, 0.127704, 0.157306, 0.157306, 0.157306]"
O=C(N[C@H]1[C@@H]2CC[N@H+](C1)CC2)c1c2nc(N(C(C)C)C)oc2ccc1,"[-0.676722, 0.585134, -0.430403, 0.124729, -0.026693, -0.179584, -0.035725, 0.041817, -0.107412, -0.043138, -0.18082, -0.126875, 0.137253, -0.619657, 0.495792, -0.146061, 0.211704, -0.392405, -0.394573, -0.211721, -0.240538, 0.175215, -0.189944, -0.102937, -0.129007, 0.33946, 0.073416, 0.082479, 0.098919, 0.09462, 0.106326, 0.109404, 0.342312, 0.127583, 0.142364, 0.11881, 0.107994, 0.097646, 0.096629, 0.059798, 0.117131, 0.119945, 0.128399, 0.116574, 0.126426, 0.116054, 0.111275, 0.121063, 0.11996, 0.149477, 0.116234, 0.122274]"
OCC(O)C(O)C(O)C(O)c1nnc2c3ccccc3cnn12,"[-0.627766, 0.062087, 0.143358, -0.635, 0.136479, -0.592207, 0.12952, -0.565314, 0.120762, -0.597388, 0.175531, -0.296208, -0.377584, 0.220532, 0.003309, -0.104774, -0.061602, -0.079516, -0.115542, 0.031014, 0.054306, -0.232613, 0.081688, 0.419158, 0.064745, 0.064745, 0.047202, 0.416514, 0.066502, 0.440101, 0.05816, 0.385558, 0.075158, 0.432657, 0.124586, 0.126841, 0.123688, 0.137583, 0.14373]"
O=C([O-])c1c(Cc2cocn2)csc1Br,"[-0.820274, 0.712499, -0.767667, -0.163011, 0.098305, -0.190855, 0.173815, -0.068264, -0.151511, 0.222297, -0.514642, -0.24533, 0.079712, -0.027287, -0.050095, 0.117503, 0.117503, 0.147424, 0.153008, 0.17687]"
COC(=O)c1c(OC)cc(OC)c2c1CNC2=O,"[-0.128527, -0.252181, 0.630845, -0.614592, -0.276861, 0.319786, -0.194346, -0.136814, -0.390337, 0.330199, -0.203369, -0.138368, -0.258989, 0.119834, -0.025794, -0.4192, 0.574965, -0.726948, 0.112645, 0.112645, 0.112645, 0.117019, 0.117019, 0.117019, 0.156161, 0.117019, 0.117019, 0.117019, 0.105319, 0.105319, 0.383853]"
COc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C[NH3+],"[-0.127825, -0.213076, 0.379482, -0.448218, 0.261459, 0.003409, -0.116867, -0.159283, 0.168609, -0.377566, -0.159283, -0.116867, -0.216663, -0.091521, 0.75789, -0.245432, -0.245432, -0.245432, -0.098821, 0.007372, -0.424263, 0.111149, 0.111149, 0.111149, 0.11249, 0.113703, 0.120805, 0.120805, 0.120805, 0.113703, 0.11249, 0.142087, 0.122455, 0.122455, 0.391028, 0.391028, 0.391028]"
CC1CC(OC(=O)c2ccccc2SCc2ccsc2)C(=O)O1,"[-0.411559, 0.277168, -0.27178, 0.086899, -0.304124, 0.606697, -0.518261, -0.092527, -0.100496, -0.076011, -0.079202, -0.111399, 0.050233, -0.15215, -0.165258, 0.098733, -0.175531, -0.19502, 0.08062, -0.242821, 0.604649, -0.597575, -0.314603, 0.125974, 0.132823, 0.127374, 0.063444, 0.126009, 0.134861, 0.117763, 0.128826, 0.115221, 0.118707, 0.116827, 0.107747, 0.135437, 0.134308, 0.164551, 0.153444]"
P([O-])([O-])(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1[C@@H]([NH3+])C([O-])=O,"[1.345179, -1.002328, -1.002328, -1.021613, -0.366206, -0.053651, 0.093081, -0.153059, -0.107925, -0.122977, -0.107925, -0.153059, -0.084046, 0.056077, -0.424254, 0.623155, -0.715682, -0.746477, 0.115111, 0.093472, 0.110341, 0.104147, 0.103167, 0.104147, 0.110341, 0.089849, 0.086109, 0.342452, 0.342452, 0.342452]"
Cc1cc(C)c2c(NC(=O)c3ccc(F)cc3)noc2n1,"[-0.408581, 0.372763, -0.293474, 0.246485, -0.396704, -0.233628, 0.362025, -0.396082, 0.586096, -0.606229, -0.093473, -0.060756, -0.22499, 0.316553, -0.162088, -0.224659, -0.073866, -0.364131, -0.106039, 0.378522, -0.51557, 0.137368, 0.137368, 0.137368, 0.148551, 0.145249, 0.145249, 0.145249, 0.31438, 0.133102, 0.160419, 0.160419, 0.133102]"
CC1c2ccsc2CC[NH+]1Cn1cc(Br)cn1,"[-0.392623, 0.139621, -0.031721, -0.156793, -0.193234, 0.055178, -0.020157, -0.171667, -0.026595, -0.065541, 0.006844, 0.154645, -0.116037, -0.013049, -0.084937, -0.04241, -0.327298, 0.134741, 0.134741, 0.134741, 0.121573, 0.139683, 0.16579, 0.112939, 0.112939, 0.115119, 0.115119, 0.338422, 0.156415, 0.156415, 0.190434, 0.156703]"
O=C(OC)C(C(=O)OC)[C@H]1O[C@]23[C@](C)(C=COC2)[C@H]3c2c1cccc2,"[-0.594154, 0.641211, -0.230617, -0.131616, -0.338206, 0.641211, -0.594154, -0.230617, -0.131616, 0.169477, -0.294334, 0.176955, 0.137763, -0.359039, -0.309941, 0.052473, -0.237897, -0.000428, -0.195065, 0.080985, -0.02597, -0.12795, -0.107232, -0.100753, -0.144542, 0.117687, 0.117687, 0.117687, 0.175951, 0.117687, 0.117687, 0.117687, 0.062888, 0.114397, 0.114397, 0.114397, 0.131655, 0.096505, 0.084638, 0.084638, 0.123423, 0.110321, 0.109365, 0.108618, 0.116736]"
O=C1N=C2CCCCC2=CC1C[NH+]1CCCN(c2ncccn2)CC1,"[-0.604197, 0.622349, -0.604728, 0.382538, -0.220016, -0.115408, -0.1305, -0.156851, -0.008037, -0.074051, -0.15545, -0.069321, -0.008879, -0.057996, -0.173743, -0.028651, -0.186438, 0.485122, -0.484187, 0.161744, -0.247368, 0.170138, -0.493249, -0.052147, -0.068522, 0.12019, 0.12019, 0.081511, 0.081511, 0.078959, 0.078959, 0.089783, 0.089783, 0.149489, 0.180582, 0.135501, 0.135501, 0.321482, 0.126855, 0.126855, 0.113786, 0.113786, 0.080414, 0.080414, 0.102687, 0.139576, 0.102687, 0.105603, 0.105603, 0.128071, 0.128071]"
S(C[C@H]([NH3+])C(=O)N[C@H](C#N)Cc1c2c([nH]c1)cccc2)CC,"[-0.166177, -0.216491, 0.063826, -0.44706, 0.539846, -0.612796, -0.421951, 0.13781, 0.309839, -0.503185, -0.192068, -0.071413, -0.047909, 0.165373, -0.28308, -0.053209, -0.202109, -0.122076, -0.143468, -0.144606, -0.085866, -0.319129, 0.15374, 0.143417, 0.149151, 0.385338, 0.40134, 0.401919, 0.366216, 0.107943, 0.121117, 0.118095, 0.3618, 0.132518, 0.126968, 0.104315, 0.102544, 0.113699, 0.093128, 0.103018, 0.110921, 0.114821, 0.103886]"
CCOC(=O)C(C#N)C1(O)C(=O)c2ccccc2C1=O,"[-0.361994, 0.122607, -0.269404, 0.625475, -0.581543, -0.228178, 0.372766, -0.494957, 0.136279, -0.558313, 0.367527, -0.448086, -0.043, -0.069054, -0.051592, -0.051592, -0.069054, -0.043, 0.367527, -0.448086, 0.120785, 0.120785, 0.120785, 0.077989, 0.077989, 0.2165, 0.459737, 0.135714, 0.129835, 0.129835, 0.135714]"
COCCNC(=O)CNc1c(N2CC[NH+](C)CC2)c(=O)c1=O,"[-0.12748, -0.31077, 0.035304, -0.003386, -0.402544, 0.568678, -0.657452, -0.133708, -0.215882, 0.09017, -0.008024, -0.147043, -0.062157, -0.067518, 0.044077, -0.245545, -0.067518, -0.062157, 0.26474, -0.559049, 0.286031, -0.461565, 0.092912, 0.092912, 0.092912, 0.06361, 0.06361, 0.08304, 0.08304, 0.36948, 0.13342, 0.13342, 0.326749, 0.105473, 0.105473, 0.128841, 0.128841, 0.337555, 0.144293, 0.144293, 0.144293, 0.128841, 0.128841, 0.105473, 0.105473]"
O=C([O-])CCc1ccn(S(=O)(=O)C2CCCCC2)c1,"[-0.878453, 0.752121, -0.827574, -0.278645, -0.119902, 0.058098, -0.250827, -0.069851, -0.16797, 1.157669, -0.600948, -0.600948, -0.145369, -0.144095, -0.115676, -0.130606, -0.115676, -0.144095, -0.141733, 0.110889, 0.110889, 0.08186, 0.08186, 0.146052, 0.13529, 0.143585, 0.087894, 0.087894, 0.079312, 0.079312, 0.072392, 0.072392, 0.079312, 0.079312, 0.087894, 0.087894, 0.140449]"
CN(CC1CCCC[NH2+]1)c1cccc(Br)n1,"[-0.232826, -0.121235, -0.099355, 0.133834, -0.186059, -0.121147, -0.162426, 0.009152, -0.217384, 0.339887, -0.259595, 0.008935, -0.244321, 0.282356, -0.161261, -0.451746, 0.105358, 0.12974, 0.114621, 0.09402, 0.100722, 0.089788, 0.090959, 0.097332, 0.075511, 0.07538, 0.087167, 0.095803, 0.097826, 0.103708, 0.367835, 0.357541, 0.134365, 0.12366, 0.141855]"
Cc1ccc(C(=O)C(C#N)c2ccccc2F)s1,"[-0.369291, 0.141881, -0.199928, -0.066114, -0.151502, 0.457355, -0.540869, -0.161623, 0.367138, -0.517748, -0.055817, -0.114586, -0.113585, -0.056566, -0.221534, 0.243995, -0.141869, 0.057471, 0.139701, 0.139701, 0.139701, 0.150975, 0.140078, 0.209477, 0.132593, 0.117128, 0.12026, 0.153578]"
COC(=O)c1cccnc1I,"[-0.125969, -0.23904, 0.615208, -0.588296, -0.12439, -0.033786, -0.130887, 0.129882, -0.375358, 0.191064, -0.077215, 0.117667, 0.117667, 0.117667, 0.154051, 0.142863, 0.108869]"
CCc1nsc(SCC(=O)NC2CCCCC2C)n1,"[-0.309802, -0.161818, 0.437341, -0.504709, 0.176366, 0.134224, 0.029648, -0.293996, 0.604693, -0.691809, -0.422236, 0.149749, -0.183719, -0.115749, -0.120964, -0.156903, 0.029811, -0.36176, -0.445966, 0.109452, 0.109452, 0.109452, 0.108489, 0.108489, 0.159094, 0.159094, 0.350061, 0.054696, 0.082605, 0.082605, 0.067549, 0.067549, 0.064366, 0.064366, 0.0699, 0.0699, 0.05433, 0.105384, 0.105384, 0.105384]"
CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,"[-0.385308, 0.240738, -0.385308, -0.227569, 0.095819, -0.163331, -0.079747, -0.110935, -0.113979, -0.027792, 0.242733, -0.573464, 0.553761, -0.41693, 0.046659, -0.204671, 0.141031, -0.65266, -0.455487, 0.562379, -0.680928, -0.255171, 0.107807, 0.107807, 0.107807, 0.107807, 0.107807, 0.107807, 0.096939, 0.096939, 0.114145, 0.104237, 0.107113, 0.101547, 0.351207, 0.061211, 0.061211, 0.094196, 0.094196, 0.052212, 0.052212, 0.433221, 0.382731]"
O=c1c(Br)cn(Cc2ccccc2)c(=O)n1CC(F)F,"[-0.594531, 0.50953, -0.142429, -0.070665, 0.056796, -0.090255, -0.074359, 0.068528, -0.145376, -0.094279, -0.101077, -0.094279, -0.145376, 0.590893, -0.611732, -0.192192, -0.154867, 0.430332, -0.226832, -0.226832, 0.17674, 0.117616, 0.117616, 0.113195, 0.109577, 0.108724, 0.109577, 0.113195, 0.14271, 0.14271, 0.057339]"
O=C(NO)[C@@H]1C[C@H]2[C@H](C[C@@](C#N)(c3cc(OC)c(OC)cc3)C2)C1,"[-0.666421, 0.553897, -0.26353, -0.443583, -0.090631, -0.168416, 0.021687, 0.017291, -0.204922, 0.087148, 0.338142, -0.553328, 0.034343, -0.246359, 0.149812, -0.253219, -0.126922, 0.150007, -0.191445, -0.135671, -0.216459, -0.135275, -0.208204, -0.165679, 0.343568, 0.428531, 0.098751, 0.079786, 0.085187, 0.057529, 0.0562, 0.102511, 0.100668, 0.136599, 0.103049, 0.090725, 0.10012, 0.114523, 0.103772, 0.103755, 0.135075, 0.113625, 0.10159, 0.100927, 0.085574, 0.075676]"
Cc1occc1C(=O)NCC(=O)NC(CC(C)C)C(C)(C)C,"[-0.415775, 0.307946, -0.176687, 0.012881, -0.224484, -0.216923, 0.576707, -0.685791, -0.383495, -0.109192, 0.569064, -0.645088, -0.425282, 0.120572, -0.221775, 0.131748, -0.364497, -0.364497, 0.211874, -0.384882, -0.384882, -0.384882, 0.142112, 0.142112, 0.142112, 0.135752, 0.163996, 0.316791, 0.11482, 0.11482, 0.337604, 0.054029, 0.08196, 0.08196, 0.039349, 0.10093, 0.10093, 0.10093, 0.10093, 0.10093, 0.10093, 0.109371, 0.109371, 0.109371, 0.109371, 0.109371, 0.109371, 0.109371, 0.109371, 0.109371]"
Cn1nc(C2CCN(C(=O)C3CC=CCC3)CC2)n(C2CC2)c1=O,"[-0.228519, 0.000513, -0.44239, 0.296177, -0.045402, -0.173539, -0.020436, -0.165586, 0.503022, -0.665779, -0.095936, -0.128304, -0.128816, -0.143215, -0.104546, -0.141278, -0.038564, -0.173666, -0.203848, 0.105441, -0.255134, -0.239802, 0.556746, -0.666291, 0.124179, 0.124179, 0.124179, 0.092415, 0.095121, 0.095121, 0.088908, 0.088908, 0.086451, 0.085344, 0.085344, 0.095564, 0.095409, 0.083375, 0.083375, 0.083018, 0.083018, 0.088908, 0.088908, 0.095121, 0.095121, 0.097793, 0.129848, 0.129848, 0.129848, 0.129848]"
O=C([O-])c1cc(Br)cc(S(=O)(=O)CC(F)F)c1F,"[-0.804646, 0.719952, -0.807489, -0.139343, -0.084313, 0.102788, -0.110775, -0.08814, -0.218749, 1.180767, -0.643486, -0.643486, -0.468393, 0.495876, -0.232787, -0.232787, 0.301151, -0.125938, 0.147789, 0.156174, 0.214996, 0.214996, 0.065842]"
Cc1nc(C[NH+]2CCCC(CO)(CC3CC3)C2)c(C)s1,"[-0.399026, 0.277912, -0.466138, 0.104138, -0.100937, 0.005791, -0.030957, -0.139058, -0.197146, 0.082504, 0.062583, -0.595411, -0.201194, -0.007553, -0.24157, -0.24157, -0.115413, 0.040403, -0.364599, -0.010904, 0.146674, 0.146674, 0.146674, 0.144061, 0.144061, 0.300197, 0.108534, 0.108534, 0.093629, 0.093629, 0.093474, 0.093474, 0.067179, 0.067179, 0.387559, 0.09065, 0.09065, 0.076941, 0.114692, 0.114692, 0.114692, 0.114692, 0.129978, 0.129978, 0.139883, 0.139883, 0.139883]"
CCn1ccnc(Oc2cccc(F)c2C[NH3+])c1=O,"[-0.35084, 0.015527, -0.014445, -0.042246, -0.015297, -0.35603, 0.281372, -0.256598, 0.232764, -0.222108, -0.027255, -0.237675, 0.277304, -0.149949, -0.171831, 0.035198, -0.418448, 0.390955, -0.634603, 0.119904, 0.119904, 0.119904, 0.098486, 0.098486, 0.156915, 0.132087, 0.153906, 0.129535, 0.154493, 0.126115, 0.126115, 0.376118, 0.376118, 0.376118]"
CN(C)c1ccnc(C(=O)Nc2cccc(O)c2F)c1,"[-0.229988, -0.047013, -0.229988, 0.229364, -0.25362, 0.115848, -0.445119, 0.127442, 0.532513, -0.625335, -0.3829, 0.142756, -0.212571, -0.076947, -0.246112, 0.225556, -0.555068, 0.077546, -0.12199, -0.256996, 0.112494, 0.112494, 0.112494, 0.112494, 0.112494, 0.112494, 0.130853, 0.097543, 0.325376, 0.127225, 0.115813, 0.146809, 0.483983, 0.130059]"
Cc1nn(C)cc1C(=O)CC1OC(=O)c2ccccc21,"[-0.393605, 0.272312, -0.472709, 0.250831, -0.269983, -0.058618, -0.240077, 0.524835, -0.586554, -0.324888, 0.19038, -0.333968, 0.609925, -0.621807, -0.126604, -0.063102, -0.100879, -0.0552, -0.132436, 0.037366, 0.139522, 0.139522, 0.139522, 0.139227, 0.139227, 0.139227, 0.165976, 0.14997, 0.14997, 0.086703, 0.12608, 0.121687, 0.120883, 0.137266]"
Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CC1CCCO1,"[-0.389157, 0.222815, -0.348495, 0.17139, -0.207117, -0.123636, -0.144999, -0.129386, -0.044605, -0.168122, 0.090731, 0.051569, -0.129928, -0.056208, -0.107233, -0.063738, -0.12402, 0.543094, -0.546689, -0.335839, -0.095811, 0.199064, -0.193805, -0.151713, 0.081603, -0.388582, 0.130844, 0.130844, 0.130844, 0.362175, 0.127473, 0.103348, 0.102758, 0.100743, 0.080287, 0.111383, 0.118031, 0.11767, 0.119834, 0.077479, 0.077479, 0.044871, 0.086298, 0.086298, 0.084363, 0.084363, 0.055717, 0.055717]"
Cc1ccc2ncc(C(=O)Nc3ncc(C(C)C)s3)n2c1,"[-0.374291, 0.117704, -0.11211, -0.188232, 0.29942, -0.539553, 0.034003, -0.109785, 0.528272, -0.581347, -0.406516, 0.343151, -0.502799, -0.027288, -0.027805, 0.109675, -0.359451, -0.359451, -0.013071, 0.0582, -0.067743, 0.127906, 0.127906, 0.127906, 0.137164, 0.156128, 0.159414, 0.371668, 0.127027, 0.063915, 0.108023, 0.108023, 0.108023, 0.108023, 0.108023, 0.108023, 0.131847]"
O=C1NC(NCCC)=N[C@@]12c1c(cccc1)OC(C)(C)C2,"[-0.590913, 0.544446, -0.47146, 0.543348, -0.424428, 0.037733, -0.09784, -0.326784, -0.691313, 0.155884, -0.088318, 0.239679, -0.220869, -0.074905, -0.135887, -0.109332, -0.328015, 0.399305, -0.429391, -0.429391, -0.274345, 0.399796, 0.348495, 0.060737, 0.060737, 0.075241, 0.075241, 0.101871, 0.101871, 0.101871, 0.131557, 0.110185, 0.107632, 0.113706, 0.125131, 0.125131, 0.125131, 0.125131, 0.125131, 0.125131, 0.116534, 0.116534]"
COC(=O)NC(OC)(c1ccccc1)C(Cl)(Cl)Cl,"[-0.120991, -0.292022, 0.753056, -0.653434, -0.544633, 0.327514, -0.302548, -0.128278, -0.02372, -0.116019, -0.090887, -0.091378, -0.090887, -0.116019, 0.223236, -0.093938, -0.093938, -0.093938, 0.11006, 0.11006, 0.11006, 0.363647, 0.096468, 0.096468, 0.096468, 0.112602, 0.114785, 0.110816, 0.114785, 0.112602]"
CSc1ccc(-n2ncnc2-c2nn(C)c(C)c2Cl)cc1,"[-0.350731, -0.07911, 0.0614, -0.127799, -0.147328, 0.114667, 0.096633, -0.379068, 0.183577, -0.532389, 0.262099, 0.026961, -0.407375, 0.203631, -0.251831, 0.131682, -0.38405, -0.063425, -0.044586, -0.147328, -0.127799, 0.147785, 0.147785, 0.147785, 0.130582, 0.136699, 0.14953, 0.136555, 0.136555, 0.136555, 0.141686, 0.141686, 0.141686, 0.136699, 0.130582]"
CCC12C[NH+]3CC(CC)(C[NH+](C1)C3(C)C(=O)[O-])C2O,"[-0.332855, -0.117458, 0.04879, -0.106067, -0.046644, -0.106067, 0.04879, -0.117458, -0.332855, -0.106067, -0.046644, -0.106067, 0.193621, -0.446268, 0.614228, -0.71517, -0.71492, 0.129144, -0.592459, 0.11153, 0.11153, 0.11153, 0.087113, 0.087113, 0.137286, 0.137286, 0.361839, 0.137286, 0.137286, 0.087113, 0.087113, 0.11153, 0.11153, 0.11153, 0.137286, 0.137286, 0.361839, 0.137286, 0.137286, 0.167086, 0.167086, 0.167086, 0.073038, 0.438532]"
O=c1n([C@@H]2[C@@H](O)[C@H](CO)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.686072, 0.660274, -0.155108, 0.080043, 0.210021, -0.642461, -0.165041, 0.096292, -0.598103, 0.26736, -0.669679, -0.262192, 0.026161, -0.081655, -0.340021, 0.56846, -0.658494, -0.466599, 0.088738, 0.051655, 0.437895, 0.094021, 0.069376, 0.056601, 0.421508, 0.046446, 0.434323, 0.113813, 0.107545, 0.125956, 0.13218, 0.120142, 0.118283, 0.398331]"
Fc1cc(CON2C(NCCCCC)=NCC2)ccc1,"[-0.16834, 0.307074, -0.277428, 0.102634, -0.005543, -0.230752, -0.117295, 0.450974, -0.418939, 0.028463, -0.153047, -0.122018, -0.076675, -0.328103, -0.66517, 0.035687, -0.080329, -0.176825, -0.052673, -0.242352, 0.137085, 0.082073, 0.082073, 0.343369, 0.056967, 0.056967, 0.080781, 0.080781, 0.069539, 0.069539, 0.062792, 0.062792, 0.096644, 0.096644, 0.096644, 0.072779, 0.072779, 0.093471, 0.093471, 0.119832, 0.11533, 0.148306]"
O[C@H]1[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)C[C@@H]1[NH3+],"[-0.61664, 0.159315, 0.138878, -0.597608, 0.073787, -0.084407, 0.256085, -0.470504, 0.281645, -0.585443, 0.451293, -0.635735, -0.038359, -0.487352, 0.141063, -0.249487, 0.133893, -0.469434, 0.425791, 0.081839, 0.054455, 0.359698, 0.091957, 0.090059, 0.398049, 0.381608, 0.15489, 0.113313, 0.136813, 0.103992, 0.408685, 0.404424, 0.393437]"
O=C1CCC2(CCCC3(CCC(=O)CC3)C2=O)CC1,"[-0.607337, 0.57474, -0.262323, -0.146597, 0.028217, -0.184716, -0.117207, -0.184716, 0.028217, -0.146597, -0.262323, 0.57474, -0.607337, -0.262323, -0.146597, 0.426188, -0.526504, -0.146597, -0.262323, 0.125729, 0.125729, 0.090977, 0.090977, 0.084868, 0.084868, 0.079141, 0.079141, 0.084868, 0.084868, 0.090977, 0.090977, 0.125729, 0.125729, 0.125729, 0.125729, 0.090977, 0.090977, 0.090977, 0.090977, 0.125729, 0.125729]"
O=C1OC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,"[-0.609084, 0.617345, -0.351548, 0.318804, -0.593319, 1.20438, -0.61911, -0.61911, -0.139243, -0.05798, -0.149063, 0.178719, -0.126261, -0.149063, -0.05798, 0.010315, -0.110779, -0.055769, -0.098548, -0.061502, -0.117587, 0.108146, 0.391433, 0.144257, 0.155031, 0.155031, 0.144257, 0.114156, 0.12385, 0.123888, 0.126336]"
C=CCc1nnc(NC(=O)c2ccc(F)cc2)s1,"[-0.342559, -0.021989, -0.188916, 0.206494, -0.306617, -0.344458, 0.338858, -0.404374, 0.588146, -0.604727, -0.091383, -0.066244, -0.225389, 0.315623, -0.163697, -0.225389, -0.066244, 0.010968, 0.142604, 0.142604, 0.095069, 0.128243, 0.128243, 0.371175, 0.132848, 0.159135, 0.159135, 0.132848]"
S=C1n2c3c(ccc(OC)c3)cc2C(=O)N1CC=C,"[-0.44541, 0.336792, -0.116459, 0.191648, -0.020834, -0.069895, -0.253106, 0.298483, -0.219117, -0.133538, -0.303971, -0.12642, -0.023397, 0.498161, -0.546295, -0.1832, -0.003211, -0.064637, -0.323305, 0.130745, 0.138775, 0.110682, 0.110682, 0.110682, 0.140975, 0.177391, 0.098862, 0.098862, 0.106432, 0.141811, 0.141811]"
ClC1=C(Cl)C(OC(C)C)(C2=CC(=O)C(OC)=CC2=O)OC1=O,"[0.000622, -0.096343, -0.000931, 0.046127, 0.379987, -0.33524, 0.305538, -0.399667, -0.402392, -0.077811, -0.151852, 0.427325, -0.444978, 0.199651, -0.165823, -0.138626, -0.362516, 0.468861, -0.458639, -0.332393, 0.600676, -0.5456, 0.040703, 0.124509, 0.106869, 0.126069, 0.123922, 0.11871, 0.125233, 0.169456, 0.125155, 0.123011, 0.123377, 0.177009]"
[O-]C(=O)[C@@H](Cc1ccccc1)CC(=NO)c1ncccc1,"[-0.790087, 0.693545, -0.861277, -0.081727, -0.189039, 0.111109, -0.164784, -0.102296, -0.120557, -0.102633, -0.151394, -0.206209, 0.159646, -0.213896, -0.43325, 0.194531, -0.429092, 0.109245, -0.141432, -0.028445, -0.161882, 0.084277, 0.088373, 0.077967, 0.110525, 0.102918, 0.102373, 0.104561, 0.10823, 0.097346, 0.104235, 0.449188, 0.093889, 0.126414, 0.124506, 0.135125]"
Brc1cc(Br)c2c(c1)=NCC=2,"[-0.097455, 0.158701, -0.195069, 0.11315, -0.099778, -0.04863, 0.278035, -0.232846, -0.524481, -0.023091, -0.074505, 0.161255, 0.157356, 0.143631, 0.143631, 0.140094]"
c1ccc(C[NH+]2CCC3(CC2)C[NH2+]Cc2cnoc23)cc1,"[-0.096983, -0.091721, -0.147218, 0.065188, -0.099057, -0.007474, -0.037206, -0.209292, 0.071542, -0.209292, -0.037206, -0.068051, -0.174499, -0.015716, -0.08602, 0.014531, -0.301436, -0.050273, 0.128191, -0.147218, -0.091721, 0.110091, 0.110326, 0.123207, 0.132416, 0.132416, 0.321824, 0.117505, 0.117505, 0.124805, 0.124805, 0.124805, 0.124805, 0.117505, 0.117505, 0.132575, 0.132575, 0.368201, 0.368201, 0.136619, 0.136619, 0.183084, 0.123207, 0.110326]"
O=C1N2C(C)(C)COC2C1[NH+](Cc1ccccc1)Cc1ccccc1,"[-0.500438, 0.516353, -0.298507, 0.311871, -0.41654, -0.420381, -0.013654, -0.318352, 0.221172, -0.142489, 0.010622, -0.09322, 0.066058, -0.141807, -0.0827, -0.096234, -0.081278, -0.149118, -0.094098, 0.062326, -0.157446, -0.085743, -0.10014, -0.08564, -0.131267, 0.129581, 0.138726, 0.124271, 0.126971, 0.127259, 0.12705, 0.095449, 0.084926, 0.094172, 0.198495, 0.289838, 0.152198, 0.115874, 0.120067, 0.108073, 0.107923, 0.108704, 0.123185, 0.140973, 0.146406, 0.120981, 0.108037, 0.10784, 0.108254, 0.115396]"
O=C([O-])C1C[NH2+]CC1S(=O)(=O)c1ccccc1,"[-0.763245, 0.70622, -0.818068, -0.153876, -0.017095, -0.186175, -0.024388, -0.176216, 1.079119, -0.637803, -0.637803, -0.122559, -0.080202, -0.086416, -0.057362, -0.086416, -0.080202, 0.122998, 0.116724, 0.116724, 0.364976, 0.364976, 0.130611, 0.130611, 0.155313, 0.133822, 0.125126, 0.121658, 0.125126, 0.133822]"
[NH3+]Cc1c(F)cccc1N1CCN(c2ccc(F)cc2)CC1,"[-0.418221, 0.036336, -0.1491, 0.262888, -0.160442, -0.247844, -0.039194, -0.201363, 0.15599, -0.201464, -0.053963, -0.051068, -0.199131, 0.157092, -0.174289, -0.215845, 0.265251, -0.181332, -0.215845, -0.174289, -0.051068, -0.053963, 0.376822, 0.376822, 0.376822, 0.111626, 0.111626, 0.145624, 0.114767, 0.097339, 0.083904, 0.083904, 0.081686, 0.081686, 0.123825, 0.144704, 0.144704, 0.123825, 0.081686, 0.081686, 0.083904, 0.083904]"
Cc1ccc(C(=O)N(C)c2ccco2)c(C2CC[NH2+]CC2)n1,"[-0.412055, 0.333001, -0.200678, -0.03814, -0.150176, 0.531629, -0.622971, -0.166702, -0.220191, 0.268307, -0.258135, -0.195472, 0.017993, -0.183655, 0.219415, -0.049111, -0.18243, 0.001811, -0.202259, 0.001811, -0.18243, -0.431811, 0.132716, 0.132716, 0.132716, 0.140249, 0.134574, 0.12192, 0.12192, 0.12192, 0.171416, 0.150179, 0.139514, 0.058889, 0.098803, 0.098803, 0.104275, 0.104275, 0.375605, 0.375605, 0.104275, 0.104275, 0.098803, 0.098803]"
Fc1cccc(C2(C[NH+]3CCC([NH+]4CCCC4)CC3)CCOC2)c1,"[-0.173004, 0.311405, -0.244732, -0.054967, -0.173693, 0.085082, 0.06746, -0.117737, -0.004245, -0.039079, -0.222623, 0.118694, 0.000144, -0.046407, -0.136529, -0.136529, -0.046407, -0.222623, -0.039079, -0.231966, 0.061054, -0.312032, -0.01254, -0.288887, 0.147305, 0.114719, 0.121002, 0.132261, 0.132261, 0.246534, 0.133242, 0.133242, 0.118924, 0.118924, 0.099309, 0.336577, 0.114596, 0.114596, 0.087417, 0.087417, 0.087417, 0.087417, 0.114596, 0.114596, 0.118924, 0.118924, 0.133242, 0.133242, 0.10667, 0.10667, 0.074839, 0.074839, 0.095942, 0.095942, 0.157655]"
Cc1c(N2CC[NH+](CCC[NH3+])CC2)c2ccccc2n1C,"[-0.378122, 0.100513, -0.046182, -0.213086, -0.054239, -0.065701, -0.002997, -0.043089, -0.196523, 0.056331, -0.468725, -0.065701, -0.054239, -0.068167, -0.147606, -0.148097, -0.122248, -0.200321, 0.099581, -0.027696, -0.211686, 0.129373, 0.129373, 0.129373, 0.090174, 0.090174, 0.128435, 0.128435, 0.338614, 0.117168, 0.117168, 0.109836, 0.109836, 0.098153, 0.098153, 0.406935, 0.406935, 0.406935, 0.128435, 0.128435, 0.090174, 0.090174, 0.110769, 0.103744, 0.101342, 0.120449, 0.11647, 0.11647, 0.11647]"
O=C(OC)[C@@H]1[C@@](OC)(C)OO[C@](CCCC)(C)C1,"[-0.602663, 0.642993, -0.243566, -0.130007, -0.23473, 0.458009, -0.319977, -0.113654, -0.485689, -0.219502, -0.200727, 0.32083, -0.214067, -0.117235, -0.078937, -0.327824, -0.429101, -0.234227, 0.114601, 0.114601, 0.114601, 0.129798, 0.096367, 0.096367, 0.096367, 0.141896, 0.141896, 0.141896, 0.09514, 0.09514, 0.067706, 0.067706, 0.064161, 0.064161, 0.09742, 0.09742, 0.09742, 0.128252, 0.128252, 0.128252, 0.105327, 0.105327]"
S(c1nc2c(c(C)c1C(C)C)cccc2)CC[NH+](C)C,"[-0.109576, 0.180514, -0.426528, 0.204823, -0.043114, 0.130618, -0.376489, -0.072471, 0.109517, -0.359705, -0.367274, -0.128834, -0.10617, -0.08306, -0.177188, -0.165396, -0.032558, 0.077426, -0.242512, -0.246376, 0.132763, 0.12885, 0.125452, 0.053999, 0.108084, 0.10917, 0.109265, 0.10429, 0.11456, 0.111726, 0.111158, 0.110567, 0.111863, 0.120891, 0.106063, 0.121402, 0.119987, 0.124345, 0.339287, 0.141116, 0.148027, 0.147152, 0.144366, 0.140611, 0.149357]"
Brc1cc(C(Br)C[NH+](C)C)ccc1,"[-0.142111, 0.124116, -0.193972, 0.081477, 0.028834, -0.202242, -0.0925, 0.083502, -0.245812, -0.248319, -0.146113, -0.063475, -0.144496, 0.141458, 0.146398, 0.142564, 0.143103, 0.337818, 0.142733, 0.143597, 0.15447, 0.1411, 0.137942, 0.149906, 0.128861, 0.118497, 0.132662]"
O=C(N[C@H]1[C@@]2(C)C(C)(C)[C@@H](C1)CC2)[C@@H](O)[C@H](CC)C,"[-0.66596, 0.520467, -0.421381, 0.127956, 0.085147, -0.378918, 0.151678, -0.377926, -0.377926, -0.031493, -0.219407, -0.158352, -0.182018, 0.087488, -0.609752, 0.016021, -0.100806, -0.32473, -0.364674, 0.305031, 0.053044, 0.114004, 0.114004, 0.114004, 0.10818, 0.10818, 0.10818, 0.10818, 0.10818, 0.10818, 0.067708, 0.084944, 0.084944, 0.073463, 0.073463, 0.079563, 0.079563, 0.088763, 0.418285, 0.063313, 0.066503, 0.066503, 0.09937, 0.09937, 0.09937, 0.110099, 0.110099, 0.110099]"
CS(=O)(=O)[n+]1c(N)nnc(Nc2ccc(C(=O)[O-])cc2)c1N,"[-0.606611, 1.27293, -0.530087, -0.530087, -0.361352, 0.566264, -0.620681, -0.392731, -0.185638, 0.169412, -0.426265, 0.247076, -0.217242, -0.079054, -0.109876, 0.692326, -0.83649, -0.837395, -0.079054, -0.217242, 0.407968, -0.536334, 0.258365, 0.258365, 0.258365, 0.408718, 0.408718, 0.352599, 0.129356, 0.108661, 0.108661, 0.129356, 0.394498, 0.394498]"
CC1=C(c2ccccc2)C2C=CC=CC2n2nccc21,"[-0.34873, 0.028283, -0.029789, 0.077872, -0.140233, -0.093431, -0.109423, -0.093431, -0.140233, -0.042461, -0.116122, -0.114624, -0.095604, -0.148143, 0.08228, 0.109017, -0.402781, -0.009898, -0.275755, 0.089184, 0.119381, 0.119381, 0.119381, 0.112049, 0.106713, 0.106568, 0.106713, 0.112049, 0.088898, 0.095614, 0.111931, 0.118076, 0.102019, 0.072757, 0.129586, 0.152903]"
COC1=C(c2ccc(O)cc2)C(Cc2ccc(O)cc2)OC1=O,"[-0.119107, -0.179104, 0.031885, -0.090904, 0.039868, -0.110716, -0.236067, 0.341927, -0.567549, -0.236067, -0.110716, 0.176764, -0.225564, 0.070385, -0.124845, -0.245418, 0.329193, -0.589434, -0.245418, -0.124845, -0.318049, 0.561516, -0.611828, 0.108031, 0.108031, 0.108031, 0.120223, 0.139933, 0.470065, 0.139933, 0.120223, 0.093958, 0.10742, 0.10742, 0.110146, 0.135234, 0.470065, 0.135234, 0.110146]"
N#Cc1c(OCC(F)(F)F)ccc(C(N)=O)c1OCC(F)(F)F,"[-0.504617, 0.359241, -0.174107, 0.28272, -0.198791, -0.178342, 0.762571, -0.252952, -0.252952, -0.252952, -0.238253, -0.026609, -0.179212, 0.638639, -0.678065, -0.678056, 0.249545, -0.250161, -0.159182, 0.777721, -0.252952, -0.252952, -0.252952, 0.172703, 0.172703, 0.170096, 0.144802, 0.387773, 0.387773, 0.138412, 0.138412]"
Cn1c(-c2ccccc2)cnc1CC(C[NH3+])C(=O)[O-],"[-0.220008, -0.006371, 0.043253, 0.044661, -0.138648, -0.092951, -0.107227, -0.092951, -0.138648, -0.114244, -0.525894, 0.290854, -0.219976, -0.129536, 0.042819, -0.430197, 0.694755, -0.789979, -0.799742, 0.123227, 0.123227, 0.123227, 0.112386, 0.109398, 0.1088, 0.109398, 0.112386, 0.128555, 0.109449, 0.109449, 0.106499, 0.086389, 0.086389, 0.380417, 0.380417, 0.380417]"
NC1=Nc2nc3ccccc3n2C2(N1)C(=O)Nc1c(Cl)cccc12,"[-0.671242, 0.660524, -0.737453, 0.50176, -0.671423, 0.176461, -0.177643, -0.116703, -0.110392, -0.18492, 0.105043, -0.209736, 0.251099, -0.482413, 0.500747, -0.568937, -0.377398, 0.135129, 0.057671, -0.102025, -0.133169, -0.097326, -0.082237, -0.098244, 0.400584, 0.40087, 0.126229, 0.106868, 0.110363, 0.112239, 0.404417, 0.379068, 0.14027, 0.120089, 0.131831]"
C[C@]1(Br)[C@H]2CCC[C@@H]1[C@H]2S(=O)(=O)c1ccccc1,"[-0.397176, 0.192255, -0.212703, -0.023314, -0.147051, -0.126792, -0.147051, -0.023314, -0.22553, 1.107993, -0.662374, -0.662374, -0.116888, -0.081142, -0.083808, -0.061265, -0.083808, -0.081142, 0.126997, 0.126997, 0.126997, 0.094354, 0.082889, 0.082889, 0.077245, 0.077245, 0.082889, 0.082889, 0.094354, 0.151728, 0.130055, 0.123367, 0.121167, 0.123367, 0.130055]"
CCC(CC[NH3+])c1cc(C(C)C)c(OC)cc1C,"[-0.318806, -0.115022, 0.00919, -0.202729, 0.053528, -0.450693, -0.012017, -0.208574, -0.039268, 0.117394, -0.364974, -0.364974, 0.207621, -0.189231, -0.136256, -0.315989, 0.128187, -0.365402, 0.097685, 0.097685, 0.097685, 0.067905, 0.067905, 0.056265, 0.089001, 0.089001, 0.089092, 0.089092, 0.398702, 0.398702, 0.398702, 0.100834, 0.049542, 0.100304, 0.100304, 0.100304, 0.100304, 0.100304, 0.100304, 0.101784, 0.101784, 0.101784, 0.122173, 0.116957, 0.116957, 0.116957]"
Fc1ccc(N2C(=O)C(NCCc3ccc(OC)cc3)=CC2=O)cc1,"[-0.171398, 0.289781, -0.219647, -0.149136, 0.182261, -0.281406, 0.494887, -0.524874, 0.1786, -0.25549, 0.029436, -0.196119, 0.069863, -0.127657, -0.240253, 0.254524, -0.257436, -0.12775, -0.224836, -0.132103, -0.487341, 0.579345, -0.589759, -0.143861, -0.222581, 0.153228, 0.134059, 0.345321, 0.073101, 0.094385, 0.103096, 0.09391, 0.116077, 0.127927, 0.102317, 0.111837, 0.102004, 0.130556, 0.113447, 0.183603, 0.13525, 0.152835]"
CC(C)(C)C(C#N)NS(=O)(=O)CC1CCCC1,"[-0.394469, 0.236826, -0.395323, -0.388318, 0.072388, 0.322934, -0.516594, -0.5585, 1.263092, -0.650557, -0.65508, -0.3773, 0.06898, -0.165824, -0.112051, -0.116585, -0.149224, 0.125151, 0.111113, 0.125615, 0.111996, 0.117145, 0.123874, 0.115631, 0.120989, 0.109827, 0.132416, 0.361588, 0.166152, 0.174866, 0.058005, 0.071293, 0.075626, 0.063615, 0.065529, 0.064004, 0.065853, 0.078497, 0.07682]"
CCC(C)C(C)Nc1cccnc1-n1ccnc1C,"[-0.327692, -0.100049, 0.011625, -0.356132, 0.166915, -0.379748, -0.41469, 0.137851, -0.140448, -0.11899, 0.066699, -0.433759, 0.208152, -0.102788, -0.105503, -0.035648, -0.584256, 0.379207, -0.424381, 0.099319, 0.099319, 0.099319, 0.066934, 0.066934, 0.047958, 0.102215, 0.102215, 0.102215, 0.051112, 0.117072, 0.117072, 0.117072, 0.278809, 0.137678, 0.131798, 0.091453, 0.156765, 0.127778, 0.146864, 0.146864, 0.146864]"
CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1,"[-0.357371, 0.058223, -0.16309, -0.156871, 0.019833, -0.145846, -0.123472, -0.116649, -0.148751, -0.025352, -0.024737, -0.151856, -0.19958, 0.220409, -0.281969, 0.289907, -0.662109, -0.382388, 0.69985, -0.686766, -0.333013, 0.105798, 0.105798, 0.105798, 0.053158, 0.091968, 0.089587, 0.053158, 0.063964, 0.063964, 0.06529, 0.06529, 0.062624, 0.062624, 0.06571, 0.06571, 0.049048, 0.052852, 0.072604, 0.072604, 0.090669, 0.090669, 0.062213, 0.116449, 0.116449, 0.048408, 0.455759, 0.161718, 0.161718]"
Cc1nc(Cl)ccc1COC(=O)c1scnc1C1CC1,"[-0.409455, 0.307435, -0.480835, 0.308173, -0.150074, -0.209172, -0.049229, -0.029753, 0.043294, -0.28049, 0.623111, -0.579699, -0.254939, 0.130322, 0.042671, -0.400546, 0.260872, -0.073547, -0.215356, -0.215782, 0.134931, 0.139258, 0.140373, 0.159032, 0.122293, 0.094939, 0.090084, 0.179599, 0.107517, 0.119616, 0.106713, 0.121382, 0.117262]"
O=C(NC)[C@@]1(C)Oc2nccc(-c3cc4c(cc3)OCO4)c2C1,"[-0.698552, 0.500477, -0.334383, -0.169584, 0.254092, -0.422623, -0.29672, 0.389006, -0.51326, 0.114534, -0.227199, 0.089301, 0.057816, -0.250925, 0.164571, 0.158973, -0.196702, -0.146789, -0.277035, 0.223652, -0.275178, -0.07727, -0.231209, 0.365403, 0.102107, 0.102107, 0.102107, 0.142347, 0.142347, 0.142347, 0.09577, 0.130912, 0.154742, 0.145759, 0.118637, 0.090509, 0.090509, 0.119703, 0.119703]"
CC(C)(C)c1nnnn1C[NH+]1CCOC(c2ccc(F)cc2)C1,"[-0.394384, 0.215192, -0.394384, -0.394384, 0.245815, -0.351701, -0.106837, -0.139022, 0.048294, 0.012428, -0.004312, -0.091954, 0.061391, -0.328653, 0.14865, 0.001513, -0.109656, -0.228946, 0.292398, -0.172289, -0.228946, -0.109656, -0.12985, 0.126374, 0.126374, 0.126374, 0.126374, 0.126374, 0.126374, 0.126374, 0.126374, 0.126374, 0.162366, 0.162366, 0.330458, 0.129983, 0.129983, 0.084567, 0.084567, 0.081367, 0.124447, 0.148668, 0.148668, 0.124447, 0.155023, 0.155023]"
O/C(Nc1ccccc1)=[NH+]\CN/C(O)=N\c1ccccc1,"[-0.493859, 0.670268, -0.433104, 0.223923, -0.199362, -0.074157, -0.109768, -0.074157, -0.199362, -0.430333, 0.185204, -0.451145, 0.652514, -0.556456, -0.697698, 0.266235, -0.196088, -0.088111, -0.133505, -0.088111, -0.196088, 0.464769, 0.397746, 0.14037, 0.11656, 0.112759, 0.11656, 0.14037, 0.379935, 0.091537, 0.091537, 0.349249, 0.477647, 0.115013, 0.105678, 0.102738, 0.105678, 0.115013]"
O=c1c(Cl)c(-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,"[-0.652092, 0.446466, -0.101291, -0.086053, 0.188166, 0.015657, -0.122213, -0.093108, -0.087523, -0.093108, -0.122213, -0.298813, 0.385903, -0.289997, -0.087206, 0.159714, -0.179878, -0.080092, -0.120318, -0.080092, -0.179878, 0.511341, -0.607473, -0.355133, 0.120874, 0.115416, 0.111433, 0.115416, 0.120874, 0.390899, 0.379389, 0.122168, 0.110908, 0.108779, 0.110908, 0.122168]"
CCc1n[nH]c(S(=O)Cc2ccc(Cl)nc2)n1,"[-0.31066, -0.157261, 0.365957, -0.374649, -0.105718, 0.189159, 0.58886, -0.66121, -0.303272, 0.067994, -0.060043, -0.189106, 0.309551, -0.137989, -0.424492, 0.079478, -0.535517, 0.107165, 0.107165, 0.107165, 0.106654, 0.106654, 0.37732, 0.165376, 0.165376, 0.14927, 0.158919, 0.10785]"
Cc1nnc(C23COCC2CN(S(=O)(=O)c2cccnc2)C3)o1,"[-0.453927, 0.4868, -0.401221, -0.356482, 0.348658, 0.010095, 0.016283, -0.341033, 0.040703, -0.045422, -0.034116, -0.30466, 1.153033, -0.615596, -0.615596, -0.164549, -0.01347, -0.127572, 0.135788, -0.380615, 0.11204, -0.045387, -0.225136, 0.170514, 0.170514, 0.170514, 0.091923, 0.091923, 0.077086, 0.077086, 0.102671, 0.086596, 0.086596, 0.142052, 0.148073, 0.107794, 0.120256, 0.088892, 0.088892]"
S(=O)(=O)(N1[C@H](/C=C/C(=O)OC)[C@@H]1C)c1ccc(C)cc1,"[1.185378, -0.635664, -0.652221, -0.431888, 0.048265, 0.010559, -0.293192, 0.644322, -0.636189, -0.259145, -0.124916, 0.133266, -0.365331, -0.138663, -0.063878, -0.149696, 0.198625, -0.386986, -0.150547, -0.062007, 0.120803, 0.117579, 0.163072, 0.120371, 0.108459, 0.109459, 0.100877, 0.128681, 0.123677, 0.12554, 0.127167, 0.132368, 0.127932, 0.133515, 0.12842, 0.13174, 0.130249]"
CC(C)CCSc1nc2ncn(C)c2c(=O)[nH]1,"[-0.366615, 0.131616, -0.365301, -0.155339, -0.12988, -0.088376, 0.375278, -0.513207, 0.343267, -0.572806, 0.151792, 0.074145, -0.229745, -0.154736, 0.554122, -0.661716, -0.392906, 0.104417, 0.101449, 0.104731, 0.045201, 0.10643, 0.10293, 0.106519, 0.081086, 0.085433, 0.103427, 0.100393, 0.172012, 0.14444, 0.125186, 0.125899, 0.390854]"
[NH3+]C1CCC(Oc2nnnn2-c2ccccc2)CC1,"[-0.50348, 0.19224, -0.185544, -0.195658, 0.206736, -0.262089, 0.449296, -0.429799, -0.107767, -0.163755, 0.009824, 0.160937, -0.167322, -0.072311, -0.099377, -0.076728, -0.168007, -0.183103, -0.193991, 0.408305, 0.408305, 0.408305, 0.076439, 0.100383, 0.100383, 0.101331, 0.101331, 0.073176, 0.126844, 0.119658, 0.115506, 0.119658, 0.126844, 0.101331, 0.101331, 0.100383, 0.100383]"
O=c1[nH]c(C)nc2c1cc(N(C(=O)C)C(=O)C)cc2,"[-0.65201, 0.579077, -0.40908, 0.51952, -0.45711, -0.573204, 0.253968, -0.134318, -0.148898, 0.160895, -0.297948, 0.669471, -0.608565, -0.506781, 0.669471, -0.608565, -0.506781, -0.131793, -0.144514, 0.391183, 0.158621, 0.158621, 0.158621, 0.148529, 0.170136, 0.170136, 0.170136, 0.170136, 0.170136, 0.170136, 0.157321, 0.133454]"
O=C1O[C@@H]2/C=C(/C)CC/C=C(/C)[C@@H](OC(=O)C)C[C@H]2C1=C,"[-0.63884, 0.609915, -0.316271, 0.199466, -0.292846, 0.1674, -0.381119, -0.169898, -0.100922, -0.181887, 0.063148, -0.372989, 0.172663, -0.308075, 0.719114, -0.639472, -0.515967, -0.20388, -0.054982, -0.036345, -0.234083, 0.073873, 0.114748, 0.11827, 0.11827, 0.11827, 0.089435, 0.089435, 0.079401, 0.079401, 0.095291, 0.117688, 0.117688, 0.117688, 0.06087, 0.169343, 0.169343, 0.169343, 0.101305, 0.101305, 0.10247, 0.156217, 0.156217]"
CCc1ccc(C([NH3+])C(C)n2nc(C)cc2C)cc1,"[-0.31657, -0.121585, 0.115026, -0.145291, -0.134767, 0.009835, 0.1143, -0.461704, 0.091584, -0.39299, 0.077617, -0.519311, 0.276592, -0.387346, -0.384233, 0.212935, -0.3931, -0.134767, -0.145291, 0.101069, 0.101069, 0.101069, 0.079968, 0.079968, 0.11357, 0.119883, 0.093233, 0.397293, 0.397293, 0.397293, 0.096642, 0.130643, 0.130643, 0.130643, 0.129903, 0.129903, 0.129903, 0.160797, 0.128277, 0.128277, 0.128277, 0.119883, 0.11357]"
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)[nH]1,"[-0.325903, -0.057521, -0.231176, 0.39619, -0.53696, 0.12185, 0.399915, -0.421954, -0.421954, -0.670516, -0.094251, 0.562979, -0.548909, -0.26831, 0.007234, 0.058518, -0.261858, 0.777438, -0.620053, -0.271529, 0.208383, -0.398347, -0.290173, 0.10139, 0.10139, 0.10139, 0.071364, 0.071364, 0.115202, 0.115202, 0.125462, 0.125462, 0.125462, 0.125462, 0.125462, 0.125462, 0.366048, 0.128407, 0.128407, 0.156026, 0.156026, 0.156026, 0.365896]"
C[NH+](Cc1c(O)ccc2oc3c(c12)CCCC3)C1CC1,"[-0.238996, 0.020706, -0.064529, -0.099497, 0.267414, -0.51718, -0.24466, -0.16121, 0.171447, -0.240427, 0.202756, -0.090944, -0.071101, -0.137158, -0.124204, -0.115076, -0.199448, 0.064092, -0.253436, -0.250131, 0.144627, 0.144627, 0.144627, 0.310962, 0.117333, 0.117333, 0.463492, 0.145934, 0.142266, 0.085969, 0.085969, 0.075342, 0.075342, 0.077628, 0.077628, 0.103485, 0.103485, 0.122022, 0.135879, 0.135879, 0.135879, 0.135879]"
CCc1nnnn1Cn1nnc2ccccc2c1=O,"[-0.305181, -0.166725, 0.300995, -0.368585, -0.119633, -0.158315, 0.042087, 0.027251, -0.02615, -0.016813, -0.270453, 0.184596, -0.138351, -0.043214, -0.072059, -0.072392, -0.103561, 0.487314, -0.581987, 0.110931, 0.110931, 0.110931, 0.125656, 0.125656, 0.150386, 0.150386, 0.139094, 0.125367, 0.125889, 0.12595]"
Cc1nc(C(C)Nc2c(C)n[nH]c2C)c(C)s1,"[-0.400118, 0.273766, -0.452572, 0.08403, 0.163529, -0.386443, -0.460668, -0.007492, 0.156653, -0.373273, -0.490503, -0.145579, 0.148846, -0.386258, 0.023599, -0.354551, -0.035835, 0.145048, 0.145048, 0.145048, 0.050998, 0.117054, 0.117054, 0.117054, 0.257347, 0.129245, 0.129245, 0.129245, 0.357524, 0.133821, 0.133821, 0.133821, 0.133833, 0.133833, 0.133833]"
CCN1c2cc(OC)c(OC)cc2NCC1(C)C(C)C,"[-0.359513, 0.02714, -0.237225, 0.083865, -0.32356, 0.115752, -0.272665, -0.123754, 0.133605, -0.208002, -0.128021, -0.341011, 0.147078, -0.424565, -0.042929, 0.203036, -0.403735, 0.04989, -0.357159, -0.362591, 0.109342, 0.109414, 0.106151, 0.072048, 0.061614, 0.130959, 0.086408, 0.097877, 0.097544, 0.109367, 0.099876, 0.099267, 0.141385, 0.315622, 0.08309, 0.061987, 0.121248, 0.106725, 0.120347, 0.053535, 0.108375, 0.105755, 0.102626, 0.109707, 0.104273, 0.109822]"
S(c1c(C([O-])=O)cccc1)C1=CC(=O)C=CC1=O,"[-0.069547, 0.044454, -0.092534, 0.69572, -0.800666, -0.813002, -0.09964, -0.094669, -0.082553, -0.133974, -0.010543, -0.193429, 0.490009, -0.492323, -0.151705, -0.147261, 0.455248, -0.468474, 0.117264, 0.113365, 0.116213, 0.117484, 0.173413, 0.162763, 0.164387]"
Clc1ccc2nccn2c1I,"[-0.089193, 0.072013, -0.119723, -0.165708, 0.309189, -0.562436, 0.030296, -0.138115, 0.019685, 0.038563, 0.006005, 0.152292, 0.161202, 0.136404, 0.149527]"
CC(C)(C)c1nnc2sc(C3CCC[NH2+]3)nn12,"[-0.384371, 0.21563, -0.384371, -0.384371, 0.226169, -0.335172, -0.376397, 0.19196, 0.096659, 0.103184, 0.111193, -0.179473, -0.145144, -0.002441, -0.214236, -0.207415, 0.068698, 0.118615, 0.118615, 0.118615, 0.118615, 0.118615, 0.118615, 0.118615, 0.118615, 0.118615, 0.154352, 0.111138, 0.111138, 0.095566, 0.095566, 0.109422, 0.109422, 0.372881, 0.372881]"
S(=O)(=O)(Oc1cc2c(cc1)[C]1[C](C(=O)O2)CCCCCC1)C1CC1,"[1.259754, -0.59831, -0.59831, -0.368347, 0.339186, -0.352852, 0.291627, -0.109857, -0.071473, -0.223895, 0.13068, -0.149522, 0.586166, -0.649178, -0.258681, -0.142677, -0.126248, -0.126846, -0.14533, -0.103234, -0.184317, -0.228137, -0.178885, -0.178885, 0.166561, 0.121002, 0.151278, 0.083668, 0.083668, 0.07424, 0.07424, 0.070867, 0.070867, 0.070867, 0.070867, 0.082669, 0.082669, 0.108021, 0.108021, 0.19606, 0.143, 0.143, 0.143, 0.143]"
CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2Cl)C(C)(C)C1,"[-0.485397, 0.604606, -0.703084, -0.171987, -0.033485, -0.049615, -0.340206, 1.154413, -0.606136, -0.606136, -0.30261, 0.327898, -0.135567, -0.231063, 0.001905, -0.181295, 0.176562, -0.06608, 0.309164, -0.422042, -0.422042, -0.108397, 0.158644, 0.158644, 0.158644, 0.102023, 0.102023, 0.094226, 0.094226, 0.171707, 0.138152, 0.151297, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.108118, 0.108118]"
CCCC(C[NH3+])C(=O)NC(CC)C1CCCCC1,"[-0.324842, -0.080144, -0.145232, -0.152295, 0.042174, -0.43027, 0.567753, -0.694964, -0.435441, 0.136348, -0.130406, -0.31878, -0.012628, -0.160853, -0.1183, -0.122119, -0.1183, -0.160853, 0.10031, 0.10031, 0.10031, 0.072438, 0.072438, 0.07996, 0.07996, 0.12467, 0.094248, 0.094248, 0.390045, 0.390045, 0.390045, 0.339157, 0.050927, 0.075994, 0.075994, 0.102083, 0.102083, 0.102083, 0.054842, 0.070903, 0.070903, 0.064064, 0.064064, 0.063544, 0.063544, 0.064064, 0.064064, 0.070903, 0.070903]"
O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,"[-0.770505, 1.306109, -0.770505, -0.776228, -0.167369, -0.076467, -0.092079, -0.032612, 0.253584, -0.496221, 0.127326, -0.409297, 0.127179, -0.126115, -0.071918, 0.045862, 0.134174, 0.440848, 0.0989, 0.137932, 0.117405]"
[O-][N+](=O)c1c(=O)[nH]c2c(cc(-c3cnccc3)cc2)c1,"[-0.413215, 0.629881, -0.408252, -0.11028, 0.54027, -0.670408, -0.350857, 0.234477, 0.001726, -0.147115, 0.043988, 0.020226, 0.059708, -0.422174, 0.097597, -0.135038, -0.080282, -0.087076, -0.194838, -0.058216, 0.391803, 0.137982, 0.097806, 0.096806, 0.128479, 0.128156, 0.129357, 0.156259, 0.183232]"
C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1C,"[-0.416762, 0.191179, -0.385718, -0.072445, -0.159949, 0.02239, -0.361869, 0.537865, -0.651334, -0.326969, 0.010794, 0.531324, -0.655571, -0.401641, 0.006012, -0.070883, 0.02464, -0.254021, 0.138775, 0.138775, 0.121133, 0.121133, 0.121133, 0.091497, 0.091497, 0.083978, 0.083978, 0.114588, 0.114588, 0.114588, 0.154554, 0.154554, 0.131381, 0.382805, 0.095137, 0.095137, 0.134107, 0.134107, 0.352984, 0.154176, 0.154176, 0.154176]"
Nc1ncnc(SCc2cc3ccccc3s2)n1,"[-0.661402, 0.661463, -0.587621, 0.342082, -0.515898, 0.41862, -0.078141, -0.17075, 0.066363, -0.22045, 0.060983, -0.137618, -0.109971, -0.097394, -0.139378, 0.011936, -0.027987, -0.601675, 0.402769, 0.402769, 0.104902, 0.131088, 0.131088, 0.150472, 0.121214, 0.105915, 0.111728, 0.124891]"
[NH3+]CC(c1nnc(Cc2ccccc2)o1)c1ccccc1F,"[-0.440534, 0.031633, -0.127608, 0.379965, -0.343044, -0.381099, 0.423778, -0.277642, 0.113216, -0.15535, -0.090749, -0.106958, -0.090749, -0.15535, -0.224574, -0.064044, -0.111622, -0.113214, -0.058395, -0.229522, 0.248276, -0.155197, 0.40031, 0.40031, 0.40031, 0.115422, 0.115422, 0.150794, 0.148345, 0.148345, 0.113508, 0.107339, 0.108922, 0.107339, 0.113508, 0.113457, 0.116191, 0.118139, 0.151124]"
[O-]C(=O)c1c(N2C3=C(C(=O)CCC3)CC3=C2CCCC3=O)cccc1,"[-0.791013, 0.693715, -0.776921, -0.096945, 0.130802, -0.13247, 0.228549, -0.173596, 0.481857, -0.635572, -0.262833, -0.092895, -0.212998, -0.123717, -0.172399, 0.228479, -0.21332, -0.094681, -0.258373, 0.481379, -0.634467, -0.154708, -0.089506, -0.084075, -0.112477, 0.110479, 0.119505, 0.076828, 0.087697, 0.100358, 0.116394, 0.079336, 0.078392, 0.113416, 0.102456, 0.077868, 0.08799, 0.107316, 0.118654, 0.138154, 0.114625, 0.11559, 0.123126]"
C[NH2+]CC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccccc1)(C3)C2,"[-0.21411, -0.125077, -0.161795, 0.445587, -0.496557, 0.04772, -0.205724, 0.051316, -0.196026, 0.051316, -0.205724, -0.21302, 0.121462, 0.054484, -0.152661, -0.100448, -0.116022, -0.100448, -0.152661, -0.21302, -0.232385, 0.134632, 0.134632, 0.134632, 0.369615, 0.369615, 0.161416, 0.161416, 0.085444, 0.085444, 0.056369, 0.077497, 0.077497, 0.056369, 0.085444, 0.085444, 0.081884, 0.081884, 0.105318, 0.104478, 0.103884, 0.104478, 0.105318, 0.081884, 0.081884, 0.093659, 0.093659]"
Cc1cc(=O)n(C2CC[NH2+]C2)c2c1c(C)nn2-c1ccccc1,"[-0.377006, 0.25212, -0.372314, 0.528412, -0.64433, -0.165088, 0.12298, -0.217489, 0.01666, -0.218846, -0.042929, 0.210661, -0.222423, 0.274867, -0.390026, -0.443605, 0.033542, 0.141357, -0.165824, -0.074196, -0.097389, -0.074196, -0.165824, 0.136132, 0.136132, 0.136132, 0.150011, 0.075336, 0.102131, 0.102131, 0.104886, 0.104886, 0.386658, 0.386658, 0.116551, 0.116551, 0.138342, 0.138342, 0.138342, 0.13659, 0.117139, 0.114209, 0.117139, 0.13659]"
CCCC(=O)Nc1ncnc2ncn(C(=O)CCC)c12,"[-0.327112, -0.052483, -0.28872, 0.646724, -0.613012, -0.43682, 0.405768, -0.462994, 0.288109, -0.502576, 0.351712, -0.488651, 0.211685, -0.110039, 0.580398, -0.475952, -0.302478, -0.049881, -0.320093, -0.069309, 0.101015, 0.101015, 0.101015, 0.068205, 0.068205, 0.132394, 0.132394, 0.295134, 0.102517, 0.163044, 0.140338, 0.140338, 0.076441, 0.076441, 0.105742, 0.105742, 0.105742]"
NC(=O)c1ncc(Br)c2cc(F)c(F)c(F)c12,"[-0.67319, 0.585142, -0.691631, 0.108471, -0.327272, 0.033215, 0.031372, -0.068639, 0.096103, -0.267606, 0.244835, -0.116005, 0.070143, -0.097008, 0.176696, -0.097103, -0.080604, 0.390842, 0.390842, 0.12567, 0.165728]"
O=C([O-])C(c1ccc(F)cc1)N1Cc2cccnc2C1=O,"[-0.83407, 0.688141, -0.754848, -0.040072, 0.036284, -0.094624, -0.231712, 0.295893, -0.170034, -0.231111, -0.101274, -0.146234, -0.069709, 0.043035, -0.070726, -0.125384, 0.099871, -0.405798, 0.072127, 0.457109, -0.644409, 0.088017, 0.112943, 0.14955, 0.14955, 0.112943, 0.118177, 0.118177, 0.13781, 0.135865, 0.104517]"
C#CC[NH+](Cc1ccc(F)cc1)Cn1cc(Cl)cn1,"[-0.332782, -0.020246, -0.025631, -0.016684, -0.10148, 0.034853, -0.108082, -0.227288, 0.302519, -0.168718, -0.227288, -0.108082, -0.014807, 0.155839, -0.143919, 0.041478, -0.091806, -0.054292, -0.351676, 0.282048, 0.15088, 0.15088, 0.300502, 0.147404, 0.147404, 0.136437, 0.152343, 0.152343, 0.136437, 0.173446, 0.173446, 0.19506, 0.159462]"
FC(F)(F)C1(O)ON(C)C(c2ccccc2)C1C(=O)OCC,"[-0.235066, 0.662574, -0.228213, -0.227995, 0.320978, -0.614455, -0.296625, -0.022675, -0.276026, 0.045094, 0.050146, -0.145695, -0.092882, -0.107825, -0.089885, -0.146592, -0.262896, 0.651761, -0.604484, -0.265185, 0.117132, -0.361602, 0.475895, 0.123821, 0.129582, 0.107091, 0.080882, 0.106681, 0.107434, 0.104716, 0.108978, 0.10147, 0.168236, 0.076406, 0.077433, 0.120066, 0.122807, 0.118918]"
O=C(c1c(F)cccc1F)n1cc(Br)cn1,"[-0.51388, 0.555571, -0.313369, 0.320623, -0.14116, -0.249565, -0.002381, -0.249565, 0.320623, -0.14116, 0.056799, -0.088277, 0.006636, -0.063906, 0.020164, -0.335959, 0.165475, 0.134779, 0.165475, 0.18271, 0.170369]"
Clc1nccnc1N1CCCC(c2nc(-c3cccnc3)no2)C1,"[-0.092984, 0.184195, -0.357066, 0.047196, 0.052304, -0.33264, 0.238498, -0.205253, -0.022922, -0.145283, -0.141122, -0.094318, 0.419893, -0.521395, 0.322207, -0.023329, -0.043374, -0.134605, 0.116602, -0.406649, 0.093637, -0.318107, -0.076765, -0.059987, 0.116421, 0.116798, 0.082923, 0.082923, 0.081833, 0.081833, 0.088537, 0.088537, 0.11815, 0.124431, 0.138899, 0.09968, 0.101092, 0.089605, 0.089605]"
O=C([O-])c1cn(CC(F)(F)C(F)F)nc1C1CC1,"[-0.806092, 0.715146, -0.85614, -0.229398, -0.06821, 0.206805, -0.230646, 0.427804, -0.214238, -0.214238, 0.292738, -0.199379, -0.199379, -0.458663, 0.196062, -0.050149, -0.224038, -0.224038, 0.153379, 0.161262, 0.161262, 0.114184, 0.096008, 0.11249, 0.11249, 0.11249, 0.11249]"
CCC(CC)N(C)c1ccc(S(C)(=O)=O)cc1N,"[-0.324941, -0.131751, 0.112095, -0.131751, -0.324941, -0.199639, -0.215263, 0.085625, -0.155326, -0.113981, -0.127969, 1.212439, -0.552434, -0.701423, -0.701423, -0.202559, 0.23194, -0.693326, 0.101466, 0.101466, 0.101466, 0.072125, 0.072125, 0.051757, 0.072125, 0.072125, 0.101466, 0.101466, 0.101466, 0.097925, 0.097925, 0.097925, 0.127288, 0.120262, 0.208736, 0.208736, 0.208736, 0.138061, 0.33999, 0.33999]"
O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1,"[-0.777584, 1.301667, -0.777584, -0.778698, -0.072032, -0.256045, 0.327512, -0.51702, -0.154106, 0.327512, -0.51702, -0.256045, -0.072032, 1.301667, -0.777584, -0.777584, -0.778698, -0.16414, 0.120364, -0.16414, 0.153428, 0.447081, 0.447081, 0.153428, 0.130286, 0.130286]"
[NH3+][C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(Br)ccc1F,"[-0.483855, 0.218065, -0.254467, 0.129697, -0.179308, -0.175249, 0.134087, -0.252069, -0.216143, 0.086937, -0.241336, 0.11777, -0.149868, -0.161028, -0.190314, 0.185279, -0.144961, 0.397748, 0.397717, 0.407305, 0.062455, 0.105768, 0.094629, 0.064947, 0.082487, 0.086095, 0.086424, 0.084798, 0.072524, 0.110819, 0.09481, 0.146848, 0.130849, 0.15054]"
CCC1CCCN(C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)C1,"[-0.322798, -0.101502, 0.008339, -0.160759, -0.149757, -0.033232, -0.172458, 0.511201, -0.63782, -0.183696, -0.029761, -0.237438, 0.362681, -0.639057, 1.220823, -0.646954, -0.643423, -0.135138, -0.0628, -0.068548, -0.065629, -0.089306, -0.012672, -0.0629, 0.098522, 0.098522, 0.098522, 0.067708, 0.067708, 0.05514, 0.078292, 0.078292, 0.083209, 0.083209, 0.088845, 0.088845, 0.139237, 0.139237, 0.129446, 0.129446, 0.129446, 0.144292, 0.130377, 0.128752, 0.131528, 0.082014, 0.082014]"
COc1c(C(=O)OC(C)c2ccccc2F)cnc2c1cnn2C,"[-0.138956, -0.170612, 0.310776, -0.27921, 0.637333, -0.618879, -0.309282, 0.236934, -0.399958, -0.088262, -0.106163, -0.120827, -0.067167, -0.233384, 0.249092, -0.158685, 0.149032, -0.470499, 0.269449, -0.186121, -0.00078, -0.359222, 0.151833, -0.247842, 0.123395, 0.123395, 0.123395, 0.057953, 0.129619, 0.129619, 0.129619, 0.114357, 0.112505, 0.111689, 0.147221, 0.105569, 0.145901, 0.132389, 0.132389, 0.132389]"
C[NH+]1CCN(c2nc(N3CCCCC3)nc3c2SCCC3)CC1,"[-0.242437, 0.041108, -0.064839, -0.051849, -0.261571, 0.344547, -0.558586, 0.490876, -0.156228, -0.009286, -0.143407, -0.124109, -0.143407, -0.009286, -0.540372, 0.30002, -0.192977, -0.094485, -0.13158, -0.10904, -0.195858, -0.051849, -0.064839, 0.142747, 0.142747, 0.142747, 0.342102, 0.122484, 0.122484, 0.08955, 0.08955, 0.068652, 0.068652, 0.081803, 0.081803, 0.069452, 0.069452, 0.081803, 0.081803, 0.068652, 0.068652, 0.11131, 0.11131, 0.088484, 0.088484, 0.105334, 0.105334, 0.08955, 0.08955, 0.122484, 0.122484]"
Cn1ncc2c(C[NH+]3CCCC(C(=O)[O-])C3)cc(=O)[nH]c12,"[-0.249373, 0.143601, -0.406861, -0.008466, -0.166446, 0.167584, -0.097959, -0.009586, -0.042806, -0.146807, -0.140637, -0.138708, 0.717833, -0.841637, -0.814647, -0.046934, -0.37305, 0.604776, -0.716483, -0.376464, 0.25468, 0.136808, 0.136808, 0.136808, 0.153676, 0.157245, 0.157245, 0.329327, 0.116906, 0.116906, 0.099072, 0.099072, 0.0855, 0.0855, 0.09523, 0.117282, 0.117282, 0.167698, 0.380029]"
[O-][N+]1=C2[C@@H](C(=NO)CCC2)C[C@]1([NH+]1CCOCC1)C,"[-0.591522, 0.210939, 0.159173, -0.091921, 0.221415, -0.246489, -0.446444, -0.199485, -0.104955, -0.196834, -0.276297, 0.307277, -0.069108, -0.084473, 0.036706, -0.336662, 0.034182, -0.090931, -0.449861, 0.127488, 0.448758, 0.106366, 0.109274, 0.096949, 0.086925, 0.116223, 0.118149, 0.136374, 0.127307, 0.342143, 0.139052, 0.151301, 0.081667, 0.102846, 0.105459, 0.081815, 0.138177, 0.120561, 0.172367, 0.164238, 0.141851]"
CCC(=O)CNS(=O)(=O)c1ccc(CC(C)C)cc1,"[-0.306232, -0.217081, 0.521628, -0.542339, -0.116591, -0.545343, 1.20434, -0.644679, -0.644679, -0.142662, -0.074012, -0.142829, 0.14434, -0.218917, 0.137233, -0.365153, -0.365153, -0.142829, -0.074012, 0.10502, 0.10502, 0.10502, 0.119481, 0.119481, 0.131542, 0.131542, 0.357687, 0.128324, 0.129385, 0.092778, 0.092778, 0.041421, 0.102964, 0.102964, 0.102964, 0.102964, 0.102964, 0.102964, 0.129385, 0.128324]"
Cn1nccc1C(=O)CC1OC(=O)c2ccccc21,"[-0.26104, 0.240814, -0.373466, -0.000844, -0.227355, -0.038397, 0.481989, -0.520559, -0.328627, 0.194771, -0.334377, 0.608726, -0.619943, -0.124679, -0.066251, -0.101927, -0.05469, -0.132236, 0.036507, 0.132681, 0.132681, 0.132681, 0.139127, 0.174255, 0.156662, 0.156662, 0.087241, 0.129293, 0.122758, 0.121176, 0.136363]"
O=C(OCc1ccccc1)N1[C@H]2[C@@H](OC(=O)[C@H]2CC=C)CC1,"[-0.667053, 0.694188, -0.303639, 0.027907, 0.0642, -0.149444, -0.095558, -0.102723, -0.097453, -0.143429, -0.250712, 0.035737, 0.166212, -0.336295, 0.634705, -0.582581, -0.162985, -0.138182, -0.028626, -0.349678, -0.209582, -0.004771, 0.084372, 0.088434, 0.115324, 0.108672, 0.108087, 0.109303, 0.117406, 0.084977, 0.079231, 0.128499, 0.10284, 0.099859, 0.098651, 0.14168, 0.135384, 0.111814, 0.110786, 0.085127, 0.089313]"
CCC1CN(C(=O)Cn2ncn3nccc3c2=O)CC1[NH+](C)C,"[-0.326577, -0.114738, -0.041802, -0.052345, -0.120074, 0.508614, -0.652687, -0.192232, 0.044227, -0.297364, 0.100098, 0.16584, -0.339976, 0.03847, -0.207197, -0.005467, 0.442169, -0.588796, -0.076808, 0.065095, 0.045614, -0.24712, -0.24712, 0.10466, 0.10466, 0.10466, 0.075953, 0.075953, 0.098161, 0.091035, 0.091035, 0.148829, 0.148829, 0.179016, 0.154963, 0.175804, 0.101906, 0.101906, 0.11756, 0.337289, 0.147992, 0.147992, 0.147992, 0.147992, 0.147992, 0.147992]"
S(=O)(=O)([C@@H](c1ccccc1)C)[C@@H]1C(C(=O)OCC)=CCCC1,"[1.067851, -0.642406, -0.642406, -0.12292, 0.072081, -0.140481, -0.092772, -0.095302, -0.092772, -0.140481, -0.347644, -0.142864, -0.121424, 0.611951, -0.611859, -0.318306, 0.134812, -0.372337, -0.038377, -0.130234, -0.115102, -0.141392, 0.141064, 0.116423, 0.110396, 0.110471, 0.110396, 0.116423, 0.13072, 0.13072, 0.13072, 0.14731, 0.072581, 0.072581, 0.119957, 0.119957, 0.119957, 0.122736, 0.097957, 0.097957, 0.084391, 0.084391, 0.09264, 0.09264]"
[NH3+]C(c1ccc(I)c(F)c1)C(F)(F)F,"[-0.447751, -0.034699, 0.072534, -0.149848, -0.080287, -0.063909, -0.048243, 0.274869, -0.148457, -0.243295, 0.726573, -0.239971, -0.239971, -0.239971, 0.408731, 0.408731, 0.408731, 0.185423, 0.13203, 0.138166, 0.180612]"
Cn1c(C(O)(CO)c2ccccc2)nc2ccccc12,"[-0.224795, -0.00124, 0.231675, 0.206478, -0.57226, 0.05278, -0.59206, 2.3e-05, -0.134822, -0.087916, -0.100848, -0.087916, -0.134822, -0.585313, 0.153306, -0.170007, -0.116438, -0.108327, -0.18141, 0.073737, 0.1231, 0.1231, 0.1231, 0.431198, 0.073842, 0.073842, 0.414806, 0.113692, 0.10903, 0.108858, 0.10903, 0.113692, 0.124229, 0.105671, 0.109058, 0.123925]"
CCC(C)OC(=O)n1ccc(C(=O)Nc2cc(C)ccn2)n1,"[-0.322543, -0.140423, 0.263753, -0.409284, -0.316631, 0.693537, -0.596848, 0.037144, -0.008096, -0.231443, 0.072309, 0.568882, -0.635566, -0.427023, 0.412983, -0.306844, 0.230655, -0.380603, -0.234073, 0.112091, -0.461949, -0.352219, 0.104838, 0.104838, 0.104838, 0.087389, 0.087389, 0.058834, 0.129768, 0.129768, 0.129768, 0.164339, 0.190863, 0.37176, 0.160209, 0.12856, 0.12856, 0.12856, 0.130777, 0.091133]"
CC(CS(=O)O)C(=O)NCCc1ccc(F)cc1,"[-0.356214, -0.026585, -0.321639, 0.835001, -0.691904, -0.666968, 0.557344, -0.678069, -0.410812, 0.038355, -0.200959, 0.083228, -0.122742, -0.235425, 0.290272, -0.175757, -0.235425, -0.122742, 0.119364, 0.119364, 0.119364, 0.091631, 0.147333, 0.147333, 0.474878, 0.36308, 0.072979, 0.072979, 0.09329, 0.09329, 0.117393, 0.145684, 0.145684, 0.117393]"
Cc1cc(NS(=O)(=O)c2cc(Cl)cc3c2OCC3)no1,"[-0.41925, 0.338606, -0.403329, 0.397232, -0.536127, 1.250499, -0.622547, -0.622547, -0.229453, -0.145897, 0.139415, -0.132634, -0.154326, 0.040014, 0.230926, -0.269595, 0.072868, -0.199414, -0.42317, -0.110113, 0.150143, 0.150143, 0.150143, 0.199124, 0.406773, 0.156579, 0.161096, 0.091044, 0.091044, 0.121376, 0.121376]"
C=C[C@@](C)(O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CCCO1,"[-0.262394, -0.1644, 0.382588, -0.450723, -0.633523, -0.155693, 0.012261, -0.099494, 0.039951, -0.10426, -0.227611, 0.305784, -0.16905, -0.227611, -0.10426, -0.120594, 0.198185, -0.184502, -0.150142, 0.075296, -0.350516, 0.138833, 0.138833, 0.123013, 0.134072, 0.134072, 0.134072, 0.438076, 0.135068, 0.135068, 0.283482, 0.128753, 0.128753, 0.119027, 0.154329, 0.154329, 0.119027, 0.124073, 0.124073, 0.065069, 0.096956, 0.096956, 0.085758, 0.085758, 0.05663, 0.05663]"
O=C(NCC1([NH3+])CN(c2ncnc3[nH]cc(C)c23)CC1)C(C)C,"[-0.704392, 0.571522, -0.398523, -0.092338, 0.269165, -0.487591, -0.121392, -0.154575, 0.358045, -0.538919, 0.270249, -0.565143, 0.35758, -0.291347, -0.080292, 0.05199, -0.359568, -0.233721, -0.01733, -0.240465, -0.021098, -0.345693, -0.33714, 0.347535, 0.119168, 0.128247, 0.402447, 0.378093, 0.394175, 0.117662, 0.088712, 0.080204, 0.376773, 0.138256, 0.108708, 0.122296, 0.120902, 0.090017, 0.074576, 0.12589, 0.134937, 0.093636, 0.107539, 0.11064, 0.11853, 0.109926, 0.106185, 0.115924]"
O=C(Nc1c(C)cccc1)C(=O)[C@H](C#N)c1c(C)cccc1,"[-0.532769, 0.44075, -0.343679, 0.174418, 0.076157, -0.377628, -0.156648, -0.10002, -0.095462, -0.188322, 0.370679, -0.376939, -0.149126, 0.346592, -0.488763, 0.010623, 0.119175, -0.380208, -0.158444, -0.090114, -0.103107, -0.144326, 0.302719, 0.130161, 0.130161, 0.130161, 0.1166, 0.106103, 0.112642, 0.122528, 0.155053, 0.128464, 0.128464, 0.128464, 0.113989, 0.110914, 0.113472, 0.117269]"
[O-]C(=O)/C1=C/C=C\C[C@](CCC2=CCOC2=O)(C)[C@H](C)CCC1=C,"[-0.820318, 0.706364, -0.835649, -0.122587, -0.114123, -0.120668, -0.079661, -0.182241, 0.154348, -0.179505, -0.139021, -0.054622, -0.114548, 0.047287, -0.32571, 0.591221, -0.628441, -0.38353, 0.025839, -0.363192, -0.138181, -0.161754, 0.155838, -0.391844, 0.10542, 0.096013, 0.084834, 0.088797, 0.075292, 0.079283, 0.072969, 0.098721, 0.089181, 0.16787, 0.117863, 0.118305, 0.106629, 0.114895, 0.108123, 0.046612, 0.103714, 0.106044, 0.106286, 0.070569, 0.070396, 0.087532, 0.075388, 0.145827, 0.138134]"
[NH3+]Cc1nnc(CC2CSc3nccc(=O)n32)o1,"[-0.421557, -0.069455, 0.370375, -0.35603, -0.334923, 0.418007, -0.304653, 0.180155, -0.200528, -0.011106, 0.325151, -0.493918, 0.182495, -0.341703, 0.56007, -0.627638, -0.178516, -0.217958, 0.40609, 0.40609, 0.40609, 0.170662, 0.170662, 0.161162, 0.161162, 0.089437, 0.133842, 0.133842, 0.119118, 0.163577]"
CC1CCCC(OCC(=O)NC(C#N)C2CCOC2)C1,"[-0.364876, 0.091957, -0.161545, -0.113751, -0.203352, 0.206454, -0.34764, -0.079336, 0.588164, -0.647715, -0.433893, 0.099633, 0.316734, -0.502929, -0.041543, -0.182735, 0.08102, -0.360483, 0.036426, -0.229218, 0.100987, 0.100987, 0.100987, 0.046168, 0.071066, 0.071066, 0.066781, 0.066781, 0.083419, 0.083419, 0.040018, 0.10829, 0.10829, 0.363321, 0.126314, 0.093789, 0.096362, 0.096362, 0.058967, 0.058967, 0.068764, 0.068764, 0.084378, 0.084378]"
CC(CC[NH3+])N1C(CC(=O)[O-])=NC2CCCN=C12,"[-0.390851, 0.19381, -0.22947, 0.07081, -0.441954, -0.20521, 0.413748, -0.389067, 0.748936, -0.838907, -0.782109, -0.628225, 0.087824, -0.156561, -0.147403, 0.027996, -0.461395, 0.305936, 0.115395, 0.115395, 0.115395, 0.063869, 0.099544, 0.099544, 0.082092, 0.082092, 0.392731, 0.392731, 0.392731, 0.154387, 0.154387, 0.094591, 0.088679, 0.088679, 0.078849, 0.078849, 0.066075, 0.066075]"
Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cccs1,"[-0.383225, 0.186319, -0.221639, 0.35868, -0.569271, 0.449426, -0.649923, -0.504692, 0.225358, -0.153208, 0.159726, 0.005957, -0.149397, -0.379971, 0.637226, -0.652543, -0.308576, 0.036903, 0.002031, -0.181397, -0.113149, -0.202469, 0.039963, 0.141239, 0.141239, 0.141239, 0.375949, 0.375949, 0.387934, 0.147252, 0.147252, 0.095159, 0.12893, 0.126223, 0.159506]"
Cc1cccc2c1C(=O)C(C(=O)[O-])N(C)S2(=O)=O,"[-0.384589, 0.186746, -0.135114, -0.041878, -0.089677, -0.11653, -0.1018, 0.442501, -0.464905, -0.154972, 0.700099, -0.81543, -0.757367, -0.25089, -0.229229, 1.12768, -0.607312, -0.607312, 0.129978, 0.129978, 0.129978, 0.133373, 0.133646, 0.141247, 0.138194, 0.121195, 0.121195, 0.121195]"
ClC(=O)C1=Cc2c(ccc([N+](=O)[O-])c2)CC1=O,"[-0.221783, 0.543969, -0.410045, -0.195345, -0.004247, 0.035213, 0.153328, -0.135765, -0.080974, 0.044068, 0.598977, -0.421748, -0.421997, -0.126544, -0.329602, 0.521757, -0.564413, 0.177169, 0.153849, 0.148628, 0.162106, 0.186699, 0.186699]"
CCOC(=O)c1sc2cccc(Cl)c2c1N,"[-0.365883, 0.125661, -0.295004, 0.595142, -0.636007, -0.321988, -0.00329, 0.050927, -0.147499, -0.048254, -0.182066, 0.137042, -0.096551, -0.107823, 0.311658, -0.59263, 0.11768, 0.11768, 0.11768, 0.066282, 0.066282, 0.135853, 0.122461, 0.137366, 0.347641, 0.347641]"
O1C(c2ccccc2)(c2ccccc2)O[C@H](C)[C@H]1C[NH+](C)C,"[-0.352659, 0.387501, -0.020643, -0.126555, -0.095718, -0.105467, -0.096537, -0.118302, -0.020715, -0.127265, -0.094403, -0.104153, -0.094812, -0.127902, -0.364725, 0.194045, -0.405506, 0.109427, -0.114222, 0.087073, -0.249675, -0.241073, 0.108833, 0.108506, 0.104552, 0.107841, 0.107037, 0.109631, 0.108646, 0.104224, 0.108382, 0.112703, 0.067388, 0.125588, 0.12482, 0.124429, 0.089788, 0.128974, 0.122029, 0.347548, 0.1433, 0.157606, 0.13896, 0.13873, 0.145009, 0.147758]"
CCC(C[NH2+]C1CC1)n1cnc2cc(C)c(C)cc12,"[-0.320912, -0.148419, 0.091252, -0.080464, -0.18891, 0.092405, -0.254305, -0.254305, -0.062048, 0.14633, -0.576373, 0.149464, -0.233713, 0.093146, -0.365439, 0.103333, -0.362822, -0.254908, 0.076021, 0.105475, 0.105475, 0.105475, 0.096527, 0.096527, 0.104977, 0.121115, 0.121115, 0.363719, 0.363719, 0.115845, 0.135636, 0.135636, 0.135636, 0.135636, 0.144747, 0.124945, 0.11685, 0.11685, 0.11685, 0.117202, 0.117202, 0.117202, 0.136308]"
Cc1cc(C(C(=O)[O-])C2CC2)c(Br)s1,"[-0.360321, 0.113343, -0.261887, 0.051158, -0.138765, 0.711864, -0.854067, -0.802406, -0.012617, -0.243665, -0.243665, -0.063957, -0.043724, -0.001105, 0.130636, 0.130636, 0.130636, 0.147554, 0.100552, 0.069062, 0.110184, 0.110184, 0.110184, 0.110184]"
Clc1ccc(C(=O)[C@@](O)(C2CCCCC2)Cn2ncnc2)cc1,"[-0.135643, 0.167647, -0.151003, -0.079237, -0.044188, 0.38371, -0.49881, 0.195774, -0.599784, -0.070799, -0.154359, -0.119358, -0.126129, -0.119358, -0.154359, -0.150042, 0.183067, -0.409018, 0.170332, -0.510274, 0.116531, -0.079237, -0.151003, 0.144523, 0.130354, 0.421073, 0.074742, 0.075649, 0.075649, 0.070656, 0.070656, 0.067874, 0.067874, 0.070656, 0.070656, 0.075649, 0.075649, 0.12697, 0.12697, 0.145723, 0.16934, 0.130354, 0.144523]"
Cc1c(C)c2sccn2c1C[NH+]1CC[NH2+]CC1,"[-0.351443, -0.001221, -0.033893, -0.333126, -0.006282, 0.042101, -0.237753, -0.033504, -0.011359, -0.025348, -0.109567, -0.007768, -0.081341, -0.035775, -0.181833, -0.035775, -0.081341, 0.121829, 0.121829, 0.121829, 0.115141, 0.115141, 0.115141, 0.185578, 0.163424, 0.144724, 0.144724, 0.319777, 0.142491, 0.142491, 0.135049, 0.135049, 0.372964, 0.372964, 0.135049, 0.135049, 0.142491, 0.142491]"
CC1=CC(C)(C)N(C(=O)CSc2nnnn2C)c2cc(C)ccc21,"[-0.370314, 0.120551, -0.256347, 0.342112, -0.420008, -0.419337, -0.256558, 0.58284, -0.588483, -0.30108, 0.021593, 0.179158, -0.336761, -0.126243, -0.187389, 0.167697, -0.260322, 0.167178, -0.257341, 0.177962, -0.372437, -0.188484, -0.122014, -0.044921, 0.120883, 0.122965, 0.120496, 0.126429, 0.126112, 0.126999, 0.130865, 0.129593, 0.119863, 0.137032, 0.129605, 0.196308, 0.157413, 0.146798, 0.143376, 0.130889, 0.119762, 0.119152, 0.119519, 0.113474, 0.111416]"
CN(C)c1cnc(N(C)CC(=O)[O-])c2cccc(Cl)c12,"[-0.225554, -0.113965, -0.225554, 0.088572, -0.017147, -0.436336, 0.294496, -0.166651, -0.218529, -0.170499, 0.717447, -0.82429, -0.812484, -0.031383, -0.117066, -0.071943, -0.153059, 0.120742, -0.139606, -0.028038, 0.098344, 0.098344, 0.098344, 0.098344, 0.098344, 0.098344, 0.100444, 0.098549, 0.098549, 0.098549, 0.098638, 0.098638, 0.090666, 0.119754, 0.136995]"
CC1CCCCN1S(=O)(=O)c1ccsc1C[NH3+],"[-0.394193, 0.191766, -0.183044, -0.115286, -0.138852, -0.004312, -0.347007, 1.157175, -0.630807, -0.630807, -0.191897, -0.106861, -0.177165, 0.14292, 0.006772, 0.020083, -0.436171, 0.117216, 0.117216, 0.117216, 0.052557, 0.087623, 0.087623, 0.072741, 0.072741, 0.084466, 0.084466, 0.070923, 0.070923, 0.151164, 0.189882, 0.126311, 0.126311, 0.402768, 0.402768, 0.402768]"
Clc1ccc(-c2cnnn2-c2nonc2-n2cccc2)cc1,"[-0.143776, 0.162363, -0.15664, -0.105081, 0.023672, 0.103618, -0.096314, -0.243386, -0.123787, 0.074685, 0.16346, -0.216249, 0.101873, -0.256341, 0.203752, -0.006651, -0.08054, -0.182446, -0.178964, -0.086233, -0.103097, -0.153886, 0.1442, 0.133576, 0.181158, 0.141397, 0.140233, 0.140233, 0.141397, 0.133576, 0.1442]"
S1Cc2c(nc3c(c2NCCC[NH+](C)C)cccc3)CC1,"[-0.2037, -0.157714, -0.100404, 0.261912, -0.542699, 0.223438, -0.061423, 0.183729, -0.42057, 0.033005, -0.1917, -0.042438, 0.08348, -0.248193, -0.249904, -0.126547, -0.104312, -0.074275, -0.177047, -0.181711, -0.109433, 0.123625, 0.1108, 0.315492, 0.06688, 0.083596, 0.100207, 0.101547, 0.112274, 0.112005, 0.334643, 0.139824, 0.147115, 0.141579, 0.142574, 0.141455, 0.147366, 0.122169, 0.111927, 0.109354, 0.115579, 0.109362, 0.105817, 0.104542, 0.106777]"
[O-]C(=O)C[C@]12OC(=O)C[C@H]1O[C@H]1[C@@H]2Oc2c(c(O)cc(O)c2)C1,"[-0.762191, 0.739129, -0.856335, -0.369366, 0.223316, -0.333231, 0.687347, -0.639754, -0.370963, 0.155059, -0.36852, 0.165903, 0.069437, -0.260315, 0.263026, -0.194673, 0.322188, -0.542662, -0.412614, 0.378978, -0.563875, -0.42217, -0.194469, 0.135991, 0.133193, 0.169614, 0.164798, 0.077123, 0.055953, 0.100346, 0.450177, 0.150791, 0.465155, 0.165848, 0.101796, 0.11597]"
O=C1OC(CCCC)(C)OC(=O)C1=Cc1ccc(N(C)C)cc1,"[-0.579006, 0.637533, -0.386378, 0.525116, -0.258199, -0.114617, -0.072434, -0.326975, -0.478428, -0.357031, 0.6409, -0.63067, -0.304611, 0.035887, 0.028023, -0.069871, -0.224165, 0.208086, -0.038059, -0.230405, -0.231899, -0.217298, -0.098116, 0.111897, 0.11372, 0.073924, 0.0728, 0.067006, 0.065993, 0.095883, 0.098292, 0.097724, 0.158286, 0.145944, 0.153209, 0.128937, 0.115376, 0.125667, 0.119602, 0.113463, 0.100623, 0.112163, 0.102185, 0.121951, 0.125032, 0.12294]"
Cc1ccc2c(c1)N(S(C)(=O)=O)C(CC(=O)[O-])C(=O)N2,"[-0.371359, 0.156164, -0.162623, -0.181054, 0.146569, 0.093921, -0.221583, -0.339835, 1.264968, -0.565456, -0.63412, -0.63412, 0.049926, -0.333518, 0.744533, -0.818458, -0.845914, 0.547161, -0.63646, -0.396654, 0.117957, 0.117957, 0.117957, 0.117203, 0.137715, 0.130683, 0.219888, 0.219888, 0.219888, 0.101875, 0.128773, 0.128773, 0.37936]"
Cc1ccc(N2CN(C)S(=O)(=O)N(C)C2)cc1,"[-0.370425, 0.133894, -0.146955, -0.190878, 0.169307, -0.259412, 0.065601, -0.292273, -0.209216, 1.203299, -0.621174, -0.621174, -0.292273, -0.209216, 0.065601, -0.190878, -0.146955, 0.114928, 0.114928, 0.114928, 0.111019, 0.115626, 0.101049, 0.101049, 0.118477, 0.118477, 0.118477, 0.118477, 0.118477, 0.118477, 0.101049, 0.101049, 0.115626, 0.111019]"
COC(=O)[C@@H]1C[C@](C#N)(c2ccccc2)c2cccc(F)c2C1=N,"[-0.130854, -0.249163, 0.631401, -0.584065, -0.206822, -0.185104, 0.051337, 0.317575, -0.481203, 0.047593, -0.138622, -0.086706, -0.096275, -0.086706, -0.138622, 0.054601, -0.150322, -0.029821, -0.223708, 0.289325, -0.147074, -0.166735, 0.35495, -0.676396, 0.11617, 0.11617, 0.11617, 0.124551, 0.121992, 0.121992, 0.115108, 0.11145, 0.108512, 0.11145, 0.115108, 0.121156, 0.123293, 0.155809, 0.352481]"
Oc1cccnc1-c1cccc(Br)n1,"[-0.511116, 0.269982, -0.184858, -0.109904, 0.070738, -0.429656, 0.065025, 0.229656, -0.171826, 0.000665, -0.18106, 0.278731, -0.144036, -0.44917, 0.465814, 0.158846, 0.130683, 0.090855, 0.138167, 0.12884, 0.153622]"
Cc1cc(-c2ccc3c(c2)OCO3)[nH]c(=O)c1C[NH3+],"[-0.385633, 0.214139, -0.314061, 0.246176, 0.007051, -0.137883, -0.194734, 0.162018, 0.166401, -0.235581, -0.271783, 0.219044, -0.270455, -0.346788, 0.523662, -0.703701, -0.195774, 0.032118, -0.438743, 0.136648, 0.136648, 0.136648, 0.143082, 0.12602, 0.147117, 0.152588, 0.093183, 0.093183, 0.36734, 0.111825, 0.111825, 0.389472, 0.389472, 0.389472]"
Cc1nc(=O)n(C2CCCC2)c(C)c1C(C)C(=O)[O-],"[-0.403112, 0.38559, -0.630168, 0.654925, -0.725665, -0.175997, 0.140234, -0.184828, -0.114669, -0.114669, -0.184828, 0.288393, -0.4229, -0.161083, -0.079821, -0.34573, 0.700264, -0.816066, -0.832059, 0.141365, 0.141365, 0.141365, 0.078755, 0.086013, 0.086013, 0.070249, 0.070249, 0.070249, 0.070249, 0.086013, 0.086013, 0.15522, 0.15522, 0.15522, 0.099571, 0.109687, 0.109687, 0.109687]"
O=C1C[C@@H]([C@@H]2N=C(OC)[C@@H](C(C)C)N=C2OC)CC1,"[-0.61787, 0.591918, -0.310745, 0.021004, 0.033074, -0.503079, 0.382433, -0.230478, -0.127895, 0.030651, 0.099095, -0.354857, -0.369042, -0.531849, 0.379778, -0.197272, -0.135077, -0.148748, -0.274485, 0.133812, 0.135558, 0.067399, 0.0901, 0.101592, 0.114105, 0.103332, 0.08555, 0.058298, 0.108121, 0.108196, 0.097043, 0.104357, 0.110064, 0.106995, 0.104494, 0.114993, 0.100165, 0.07819, 0.080885, 0.131737, 0.128457]"
COc1[nH+]c(C)n(Cc2ccccc2)c1CC(=O)[O-],"[-0.131108, -0.23619, 0.253978, -0.348656, 0.389432, -0.44505, -0.047909, -0.071252, 0.067579, -0.149147, -0.087783, -0.106348, -0.087783, -0.149147, 0.023075, -0.320648, 0.746003, -0.8312, -0.787626, 0.112234, 0.112234, 0.112234, 0.416408, 0.165897, 0.165897, 0.165897, 0.116279, 0.116279, 0.114021, 0.108424, 0.109173, 0.108424, 0.114021, 0.14118, 0.14118]"
S(=O)(=O)(OCc1cc2c(cc1)C(=O)C=CC2=O)c1ccc(C)cc1,"[1.227638, -0.630618, -0.630618, -0.363095, 0.043004, 0.105166, -0.127452, -0.044783, -0.064655, -0.065273, -0.114319, 0.460444, -0.521498, -0.139582, -0.141624, 0.463724, -0.516874, -0.144298, -0.062761, -0.151643, 0.203953, -0.386328, -0.151643, -0.062761, 0.099365, 0.099365, 0.129472, 0.122937, 0.132388, 0.154307, 0.154307, 0.133792, 0.132922, 0.130108, 0.130108, 0.130108, 0.132922, 0.133792]"
Nc1c(Nc2ccccc2)c2ccccc2oc1=O,"[-0.670712, -0.019585, 0.159631, -0.376226, 0.225483, -0.195111, -0.078715, -0.124617, -0.078715, -0.195111, -0.092758, -0.096525, -0.116575, -0.066354, -0.206625, 0.245789, -0.265372, 0.538036, -0.654848, 0.341715, 0.341715, 0.323679, 0.125484, 0.108424, 0.105184, 0.108424, 0.125484, 0.111495, 0.115782, 0.115607, 0.145919]"
CC(C)c1nc(C2COC(=O)N2)n(-c2ccccn2)n1,"[-0.353119, 0.05513, -0.353119, 0.343684, -0.553525, 0.261543, 0.072014, 0.031559, -0.331757, 0.748839, -0.712184, -0.468609, 0.046192, 0.302041, -0.204359, -0.004707, -0.139428, 0.123869, -0.444568, -0.424084, 0.111392, 0.111392, 0.111392, 0.0771, 0.111392, 0.111392, 0.111392, 0.108242, 0.109004, 0.109004, 0.398238, 0.156673, 0.134294, 0.133954, 0.109733]"
CC[NH2+]C(C)(CSc1nccc(C)n1)C(=O)[O-],"[-0.351979, 0.057628, -0.25435, 0.171235, -0.403623, -0.223315, -0.082297, 0.361419, -0.371365, 0.158652, -0.261695, 0.406616, -0.420443, -0.502285, 0.633521, -0.764216, -0.770598, 0.121515, 0.121515, 0.121515, 0.100117, 0.100117, 0.310194, 0.310194, 0.138733, 0.138733, 0.138733, 0.156953, 0.156953, 0.117631, 0.153841, 0.14345, 0.14345, 0.14345]"
COC(=O)c1nscc1NC(=O)c1nc(Cl)ccc1Cl,"[-0.131028, -0.235693, 0.57469, -0.524745, 0.032533, -0.408508, 0.327699, -0.277034, 0.18805, -0.370526, 0.550346, -0.617491, 0.070991, -0.388863, 0.305529, -0.118223, -0.164055, -0.066501, 0.084564, -0.076894, 0.119281, 0.119281, 0.119281, 0.193345, 0.341617, 0.178076, 0.17428]"
O=C([O-])CCCCCC(=O)c1cc(F)c(F)c(F)c1F,"[-0.831675, 0.753754, -0.883461, -0.287394, -0.099316, -0.123809, -0.107596, -0.27738, 0.526154, -0.527406, -0.130214, -0.200896, 0.193168, -0.124798, 0.10102, -0.094207, 0.08563, -0.096924, 0.173848, -0.112202, 0.10793, 0.10793, 0.067438, 0.067438, 0.07169, 0.07169, 0.073565, 0.073565, 0.126696, 0.126696, 0.169063]"
COC(=O)CCC(C#N)(c1ccccc1)c1cccc(F)c1C#N,"[-0.128661, -0.266505, 0.668958, -0.599704, -0.297015, -0.169142, 0.046248, 0.302319, -0.473096, 0.042375, -0.133659, -0.08456, -0.096961, -0.08456, -0.133659, 0.070648, -0.148565, -0.008729, -0.221128, 0.302177, -0.141305, -0.132596, 0.318525, -0.469103, 0.111904, 0.111904, 0.111904, 0.138612, 0.138612, 0.10931, 0.10931, 0.120218, 0.113489, 0.112757, 0.113489, 0.120218, 0.121982, 0.135719, 0.168276]"
C1=CC2(CCCN(Cc3cnn4cccnc34)CC2)Oc2ccccc21,"[-0.132314, -0.195641, 0.308603, -0.209918, -0.129899, -0.027381, -0.198967, -0.0366, -0.113207, 0.006874, -0.430513, 0.160157, 0.044953, -0.22071, 0.142624, -0.431878, 0.221579, -0.014691, -0.230936, -0.304208, 0.248749, -0.242036, -0.079581, -0.149701, -0.129472, -0.021358, 0.122166, 0.123625, 0.088837, 0.088837, 0.080732, 0.080732, 0.053292, 0.053292, 0.066588, 0.066588, 0.142506, 0.161579, 0.155045, 0.109899, 0.064069, 0.064069, 0.093198, 0.093198, 0.131708, 0.107421, 0.103392, 0.114697]"
CCOc1ccc(C(C)N(C)C(=O)c2nnc3n2CCCC3)cc1,"[-0.37093, 0.122598, -0.306658, 0.272814, -0.228066, -0.11136, 0.002397, 0.127873, -0.384249, -0.099638, -0.239386, 0.452386, -0.635296, 0.146504, -0.355017, -0.41465, 0.31739, -0.066029, -0.024604, -0.1525, -0.114917, -0.212148, -0.11136, -0.228066, 0.116728, 0.116728, 0.116728, 0.06707, 0.06707, 0.131277, 0.114234, 0.074737, 0.124071, 0.124071, 0.124071, 0.125249, 0.125249, 0.125249, 0.099887, 0.099887, 0.097729, 0.097729, 0.08784, 0.08784, 0.121978, 0.121978, 0.114234, 0.131277]"
N#Cc1cccc(Cl)c1NCC(O)C1CCOCC1,"[-0.529243, 0.335862, -0.069235, -0.095917, -0.117035, -0.113616, 0.043469, -0.096875, 0.169554, -0.371805, -0.074255, 0.213409, -0.607179, -0.032512, -0.196804, 0.079168, -0.370118, 0.079168, -0.196804, 0.132385, 0.127306, 0.139619, 0.281976, 0.073995, 0.073995, 0.057378, 0.426475, 0.069321, 0.085514, 0.085514, 0.056566, 0.056566, 0.056566, 0.056566, 0.085514, 0.085514]"
S=C(N/C=C1\C(=O)OC(C)=CC1=O)C(=S)N,"[-0.310032, 0.219386, -0.227162, 0.214469, -0.297319, 0.615386, -0.555435, -0.271221, 0.42359, -0.441492, -0.426567, 0.505663, -0.616513, 0.342444, -0.58397, -0.49964, 0.325015, 0.12287, 0.161079, 0.161888, 0.154853, 0.180704, 0.404624, 0.397381]"
CCCCn1c(N)c(C(=O)Nc2nccs2)c(=O)n(C)c1=O,"[-0.324931, -0.070788, -0.157838, -0.029102, -0.207619, 0.463537, -0.598317, -0.44816, 0.57647, -0.572807, -0.408132, 0.346703, -0.512364, 0.048012, -0.258734, 0.039096, 0.526868, -0.585, -0.180488, -0.206213, 0.611101, -0.62486, 0.098984, 0.098984, 0.098984, 0.069361, 0.069361, 0.082654, 0.082654, 0.103557, 0.103557, 0.38212, 0.38212, 0.336347, 0.11781, 0.174346, 0.124243, 0.124243, 0.124243]"
P([O-])(=O)(C[NH+]1CCOCC1)CCc1ncccc1,"[1.12769, -0.868371, -0.871806, -0.333397, 0.043746, -0.076269, 0.033723, -0.310073, 0.033723, -0.076269, -0.385218, -0.154971, 0.272924, -0.4199, 0.087592, -0.165479, -0.034591, -0.203416, 0.139824, 0.139824, 0.294735, 0.123379, 0.123379, 0.085645, 0.085645, 0.085645, 0.085645, 0.123379, 0.123379, 0.121521, 0.121521, 0.093843, 0.093843, 0.089909, 0.123149, 0.115114, 0.130982]"
Cc1oc(-c2ccccc2)nc1-c1c(-c2ccccc2)ncn1CCO,"[-0.403706, 0.234994, -0.213606, 0.359458, -0.014372, -0.111927, -0.091367, -0.089387, -0.091367, -0.111927, -0.500223, 0.027375, 0.00719, 0.09537, 0.049785, -0.133924, -0.094617, -0.104088, -0.094617, -0.133924, -0.549942, 0.103032, 0.011661, -0.093141, 0.112455, -0.624984, 0.145779, 0.145779, 0.145779, 0.11574, 0.112786, 0.108025, 0.112786, 0.11574, 0.10551, 0.107845, 0.108025, 0.107845, 0.10551, 0.145501, 0.106434, 0.106434, 0.059901, 0.059901, 0.440477]"
O=C1c2c(O)c(C#CC)c(C#CC)c(O)c2C(=O)c2c1cccc2,"[-0.527182, 0.429093, -0.171258, 0.294149, -0.489993, 0.029993, -0.207836, 0.043258, -0.308389, 0.029993, -0.207836, 0.043258, -0.308389, 0.294149, -0.489993, -0.171258, 0.429093, -0.527182, -0.046918, -0.046918, -0.086344, -0.070101, -0.070101, -0.086344, 0.425326, 0.149017, 0.149017, 0.149017, 0.149017, 0.149017, 0.149017, 0.425326, 0.115271, 0.123881, 0.123881, 0.115271]"
CC1Cc2c(NC(=O)c3cccn(C)c3=O)nn(C)c2NC1=O,"[-0.350727, -0.051047, -0.126402, -0.208422, 0.297226, -0.404309, 0.580544, -0.667289, -0.241612, 0.012193, -0.206925, 0.057697, 0.015764, -0.237713, 0.469602, -0.624372, -0.520595, 0.14801, -0.239246, 0.209286, -0.423882, 0.594405, -0.648686, 0.113581, 0.113581, 0.113581, 0.109376, 0.097092, 0.097092, 0.318806, 0.130184, 0.143247, 0.157097, 0.131021, 0.131021, 0.131021, 0.130363, 0.130363, 0.130363, 0.388709]"
C[NH+]1CCc2c(c(C3(c4ccccc4)CC3)nn2CC(=O)[O-])C1,"[-0.245323, 0.035009, -0.026356, -0.196089, 0.086671, -0.15035, 0.117726, 0.06894, 0.065157, -0.147322, -0.097229, -0.111533, -0.097229, -0.147322, -0.246049, -0.246049, -0.461262, 0.165908, -0.210592, 0.714778, -0.837652, -0.774227, -0.037798, 0.14466, 0.14466, 0.14466, 0.340552, 0.120093, 0.120093, 0.120616, 0.120616, 0.107848, 0.106814, 0.103255, 0.106814, 0.107848, 0.120953, 0.120953, 0.120953, 0.120953, 0.13143, 0.13143, 0.121497, 0.121497]"
CC(C)(C)OC(=O)C([NH3+])(CC(=O)[O-])c1ccccc1Cl,"[-0.434236, 0.458252, -0.434236, -0.434236, -0.310375, 0.53994, -0.548751, 0.163677, -0.476425, -0.371932, 0.731965, -0.805975, -0.749501, -0.052647, -0.091877, -0.091628, -0.065528, -0.15629, 0.104949, -0.078162, 0.129014, 0.129014, 0.129014, 0.129014, 0.129014, 0.129014, 0.129014, 0.129014, 0.129014, 0.37866, 0.37866, 0.37866, 0.156235, 0.156235, 0.110592, 0.118297, 0.12206, 0.142491]"
Cc1ccc2c(c1)c(=O)c(C)c1n2C(=O)c2ccccc2-1,"[-0.377899, 0.15566, -0.110246, -0.179456, 0.18561, -0.117026, -0.152011, 0.401581, -0.600591, -0.026044, -0.34454, 0.10862, -0.155361, 0.516871, -0.515473, -0.104834, -0.065785, -0.085073, -0.060234, -0.10628, 0.021713, 0.124174, 0.123865, 0.120999, 0.120382, 0.129152, 0.116085, 0.120349, 0.129942, 0.1291, 0.130016, 0.120726, 0.119746, 0.126262]"
FC(F)(F)C1(C(F)(F)F)[NH+]=C(c2occc2)NC(C)=C1C#N,"[-0.215524, 0.703931, -0.210059, -0.21363, -0.07917, 0.700791, -0.215521, -0.212915, -0.208249, -0.332845, 0.409029, 0.042087, -0.113481, 0.127955, -0.18235, -0.104144, -0.343312, 0.370636, -0.432842, -0.191081, 0.305789, -0.45894, 0.375546, 0.166558, 0.179054, 0.198068, 0.407433, 0.183019, 0.162179, 0.181989]"
[NH+]1=C(N2CCCCC2)NC2=C(CCc3c2cccc3)C1c1ccccc1,"[-0.4009, 0.489546, -0.184917, -0.029558, -0.153477, -0.123671, -0.153065, -0.038192, -0.38666, 0.122788, -0.055368, -0.145247, -0.162792, 0.084621, -0.018402, -0.141363, -0.104044, -0.092073, -0.159603, 0.116264, 0.041864, -0.144108, -0.092342, -0.104419, -0.088837, -0.135196, 0.350793, 0.105799, 0.097188, 0.083161, 0.093389, 0.073168, 0.079207, 0.092264, 0.083963, 0.097794, 0.107816, 0.321554, 0.098033, 0.087024, 0.098064, 0.090005, 0.123341, 0.111198, 0.108486, 0.116402, 0.091831, 0.114081, 0.109479, 0.110525, 0.107846, 0.10674]"
CC(=O)c1cnc(-c2ncco2)n1Cc1ccccc1,"[-0.48265, 0.541994, -0.564051, -0.047065, 0.002286, -0.471985, 0.180989, 0.299785, -0.45561, -0.033008, 0.019593, -0.15174, 0.005255, -0.086816, 0.072107, -0.148289, -0.088878, -0.104319, -0.088878, -0.148289, 0.160463, 0.160463, 0.160463, 0.149759, 0.15767, 0.16521, 0.118802, 0.118802, 0.114672, 0.110206, 0.108182, 0.110206, 0.114672]"
o1nc(-c2cc(OC)c(OC)cc2)cc1/C=C1/C2CC[NH+](C1)CC2,"[-0.067959, -0.360693, 0.198471, 0.02566, -0.235812, 0.152552, -0.240807, -0.125312, 0.158982, -0.182485, -0.139419, -0.213221, -0.117206, -0.329971, 0.268201, -0.277882, 0.102919, -0.020491, -0.174131, -0.025595, -0.005826, -0.086886, -0.026467, -0.173686, 0.142118, 0.09804, 0.102016, 0.093804, 0.115773, 0.105854, 0.105357, 0.134295, 0.108203, 0.186061, 0.151103, 0.092539, 0.099424, 0.09565, 0.109348, 0.112238, 0.356477, 0.135342, 0.135609, 0.112596, 0.10982, 0.096085, 0.099312]"
O=c1oc2c(ccc(OC/C=C(/C3=COC(C)(C)C3=O)C)c2)cc1,"[-0.665794, 0.635526, -0.262404, 0.276516, -0.062652, -0.066877, -0.255922, 0.310573, -0.249484, 0.081376, -0.231205, 0.146121, -0.209743, 0.150095, -0.239053, 0.279333, -0.411694, -0.411397, 0.371638, -0.550797, -0.367767, -0.33867, 0.009441, -0.313539, 0.13144, 0.142201, 0.08231, 0.080801, 0.113696, 0.154786, 0.137561, 0.138239, 0.13339, 0.137422, 0.134715, 0.137228, 0.120482, 0.125354, 0.123623, 0.171207, 0.144508, 0.167415]"
COc1ccccc1C(C)(C)CNC(=O)C(C)(C)C#N,"[-0.140694, -0.179197, 0.215856, -0.245232, -0.082691, -0.14122, -0.138658, -0.057231, 0.195604, -0.39408, -0.39408, -0.024945, -0.377319, 0.544409, -0.658483, 0.082458, -0.383329, -0.383329, 0.337153, -0.518021, 0.104594, 0.104594, 0.104594, 0.123369, 0.108875, 0.103257, 0.108185, 0.114026, 0.114026, 0.114026, 0.114026, 0.114026, 0.114026, 0.075193, 0.075193, 0.307083, 0.140656, 0.140656, 0.140656, 0.140656, 0.140656, 0.140656]"
CC(CCc1ccccc1)n1cnc2nnsc2c1=O,"[-0.397667, 0.168126, -0.189337, -0.16383, 0.108147, -0.163494, -0.100711, -0.117133, -0.100711, -0.163494, -0.128006, 0.2382, -0.459979, 0.324705, -0.169274, -0.160868, 0.253817, -0.234024, 0.532381, -0.604238, 0.129687, 0.129687, 0.129687, 0.077712, 0.092083, 0.092083, 0.089924, 0.089924, 0.112899, 0.106359, 0.1037, 0.106359, 0.112899, 0.154386]"
o1c2cc(c1)CC[C@@H](C(C)C)/C=C\[C@](O)(C)CC[C@@H](O)[C@](O)(C)C2,"[-0.20718, 0.250934, -0.336396, 0.047519, -0.067262, -0.145102, -0.146261, -0.003656, 0.101424, -0.363478, -0.363478, -0.097697, -0.210359, 0.414752, -0.68757, -0.425176, -0.218329, -0.175327, 0.180804, -0.623523, 0.337461, -0.662383, -0.432571, -0.293739, 0.158988, 0.133105, 0.083938, 0.083938, 0.0694, 0.0694, 0.056083, 0.044775, 0.102038, 0.102038, 0.102038, 0.102038, 0.102038, 0.102038, 0.091259, 0.091907, 0.431943, 0.122648, 0.122648, 0.122648, 0.085637, 0.085637, 0.077458, 0.077458, 0.03434, 0.411602, 0.443327, 0.127671, 0.127671, 0.127671, 0.116606, 0.116606]"
Brc1c(C2OCC[NH+](CCC)C2)cc(O)cc1,"[-0.137168, 0.03768, 0.021069, 0.149861, -0.343492, 0.045897, -0.083016, 0.003805, -0.046823, -0.105767, -0.322203, -0.117998, -0.269031, 0.342297, -0.570497, -0.234352, -0.112004, 0.077735, 0.060985, 0.104656, 0.132717, 0.128409, 0.337817, 0.121744, 0.109912, 0.082548, 0.088054, 0.105472, 0.104144, 0.108666, 0.153227, 0.11885, 0.148674, 0.477241, 0.153795, 0.127096]"
C[NH+](C)CCOC(=O)[C@@]12CC[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.249488, 0.071047, -0.249488, -0.095178, 0.037516, -0.283669, 0.583571, -0.542426, 0.033155, -0.166192, -0.147409, 0.04776, -0.192402, 0.052944, -0.194184, 0.052944, -0.192402, -0.200831, -0.200831, 0.145663, 0.145663, 0.145663, 0.276827, 0.145663, 0.145663, 0.145663, 0.14002, 0.14002, 0.110168, 0.110168, 0.070994, 0.070994, 0.067337, 0.067337, 0.042291, 0.070842, 0.070842, 0.050003, 0.073993, 0.073993, 0.050003, 0.070842, 0.070842, 0.083519, 0.083519, 0.083519, 0.083519]"
O=c1[nH]c2c(-c3ccccn3)nsc2c(=O)n1CC1CCCO1,"[-0.649639, 0.658748, -0.382712, 0.196767, 0.132678, 0.18725, -0.148014, -0.03228, -0.13467, 0.096301, -0.334409, -0.375524, 0.261879, -0.250035, 0.540282, -0.595282, -0.204664, -0.090207, 0.182953, -0.185192, -0.149402, 0.075823, -0.371467, 0.343828, 0.127048, 0.129269, 0.130406, 0.101645, 0.10996, 0.10996, 0.051059, 0.094913, 0.094913, 0.084293, 0.084293, 0.054614, 0.054614]"
CN(C)c1cc(C#Cc2ccccc2)cc2nonc12,"[-0.238112, 0.035779, -0.239811, 0.153599, -0.308401, 0.193812, -0.130853, -0.113563, 0.123668, -0.133493, -0.092745, -0.093325, -0.097838, -0.134028, -0.277665, 0.175163, -0.320304, 0.085586, -0.215847, 0.072839, 0.116803, 0.116803, 0.116803, 0.116803, 0.116803, 0.116803, 0.135406, 0.118721, 0.114284, 0.110289, 0.114284, 0.118721, 0.143014]"
CC(C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]c1=O,"[-0.352735, 0.067071, -0.352735, 0.149788, -0.344015, 0.142766, -0.127661, -0.100728, -0.090489, 1.14612, -0.625683, -0.625683, -0.310589, -0.055298, 0.045452, -0.346285, 0.045452, -0.055298, -0.170568, 0.18368, -0.344974, 0.501417, -0.65093, 0.109997, 0.109997, 0.109997, 0.067763, 0.109997, 0.109997, 0.109997, 0.14482, 0.140015, 0.09225, 0.09225, 0.079841, 0.079841, 0.079841, 0.079841, 0.09225, 0.09225, 0.170431, 0.400546]"
CCc1cccc(C)c1NS(=O)(=O)CC(C)CO,"[-0.318843, -0.117023, 0.037147, -0.162929, -0.094671, -0.163714, 0.083303, -0.362075, 0.098585, -0.557203, 1.279897, -0.668756, -0.668756, -0.370955, 0.059515, -0.377396, 0.101097, -0.628159, 0.105413, 0.105413, 0.105413, 0.081988, 0.081988, 0.11447, 0.108507, 0.111111, 0.118328, 0.118328, 0.118328, 0.355305, 0.165823, 0.165823, 0.061687, 0.119751, 0.119751, 0.119751, 0.064606, 0.064606, 0.424551]"
CN(C)C(=N)c1nn[nH]c1SCc1ccccc1,"[-0.228773, -0.065455, -0.228773, 0.395217, -0.817389, -0.008191, -0.297151, -0.158055, -0.122659, 0.078124, -0.03451, -0.182668, 0.096665, -0.15452, -0.086811, -0.101186, -0.086811, -0.15452, 0.107671, 0.107671, 0.107671, 0.107671, 0.107671, 0.107671, 0.335601, 0.32933, 0.139931, 0.139931, 0.11853, 0.11117, 0.107249, 0.11117, 0.11853]"
Cc1nn(CCO)c2oc(=O)cc(C(F)(F)F)c12,"[-0.397979, 0.265654, -0.41288, 0.083345, -0.080354, 0.107957, -0.624551, 0.305632, -0.239724, 0.642002, -0.591953, -0.30202, 0.004098, 0.764164, -0.239575, -0.239575, -0.239575, -0.210827, 0.140502, 0.140502, 0.140502, 0.113655, 0.113655, 0.059478, 0.059478, 0.446095, 0.192291]"
Cc1cccc(NS(=O)(=O)c2cn(C(C)C)c3ncccc23)c1,"[-0.375906, 0.178326, -0.201946, -0.077656, -0.226538, 0.264028, -0.568139, 1.245583, -0.650973, -0.650973, -0.281979, 0.006434, -0.042333, 0.23039, -0.392193, -0.392193, 0.262139, -0.404969, 0.091643, -0.164537, -0.069185, -0.015261, -0.276594, 0.118854, 0.118854, 0.118854, 0.108449, 0.107134, 0.121272, 0.382052, 0.175469, 0.070926, 0.118306, 0.118306, 0.118306, 0.118306, 0.118306, 0.118306, 0.095091, 0.130931, 0.121833, 0.133276]"
CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,"[-0.351681, 0.026558, -0.094004, 0.229266, 0.016097, -0.126684, -0.086622, -0.093089, -0.086622, -0.126684, -0.288642, 0.118792, 0.025071, -0.360838, -0.216176, 0.345416, -0.530971, 0.500315, -0.653172, 0.117412, 0.117412, 0.117412, 0.090039, 0.090039, 0.122925, 0.114518, 0.110304, 0.114518, 0.122925, 0.157889, 0.159426, 0.159426, 0.159426]"
Cn1c(C(C)(C)C)ccc(C([NH3+])c2cccs2)c1=O,"[-0.23444, -0.026066, 0.16871, 0.214263, -0.387732, -0.387732, -0.387732, -0.250516, -0.029835, -0.168354, 0.165908, -0.46081, -0.047783, -0.182107, -0.112023, -0.192328, 0.063474, 0.458525, -0.675765, 0.128345, 0.128345, 0.128345, 0.118096, 0.118096, 0.118096, 0.118096, 0.118096, 0.118096, 0.118096, 0.118096, 0.118096, 0.138054, 0.133756, 0.105957, 0.399168, 0.399168, 0.399168, 0.154785, 0.129258, 0.165129]"
CC(C)c1cc(N2CC[NH2+]CC2)n2c(nc3ccccc23)c1C#N,"[-0.363405, 0.086323, -0.363405, 0.148418, -0.329077, 0.319989, -0.221742, -0.056738, -0.026884, -0.181242, -0.026884, -0.056738, -0.097728, 0.322013, -0.593181, 0.179714, -0.170731, -0.091344, -0.109212, -0.160744, 0.090268, -0.147361, 0.345516, -0.523112, 0.113313, 0.113313, 0.113313, 0.071728, 0.113313, 0.113313, 0.113313, 0.171271, 0.100774, 0.100774, 0.122663, 0.122663, 0.368586, 0.368586, 0.122663, 0.122663, 0.100774, 0.100774, 0.129354, 0.113094, 0.114823, 0.11622]"
CC(O)CC#CC[NH+]1CCCC(c2cccnc2)C1,"[-0.417616, 0.325786, -0.666961, -0.175068, -0.054977, -0.172216, 0.002239, -0.01182, -0.036651, -0.1512, -0.154874, -0.028997, 0.035481, -0.087458, -0.13552, 0.095774, -0.426079, 0.048348, -0.078391, 0.120103, 0.120103, 0.120103, 0.042153, 0.437515, 0.119067, 0.119067, 0.149515, 0.149515, 0.34288, 0.111612, 0.111612, 0.098927, 0.098927, 0.084362, 0.084362, 0.084292, 0.131374, 0.129089, 0.091152, 0.097195, 0.123638, 0.123638]"
[O-]C(=O)CCn1c2c(cccc2)c(Cn2cncc2)c1C(C)C,"[-0.864902, 0.751933, -0.816788, -0.309726, -0.007324, -0.070571, 0.104299, -0.032899, -0.141489, -0.140696, -0.118559, -0.19087, -0.149008, -0.041117, 0.04266, 0.10267, -0.554796, -0.042171, -0.139887, 0.091384, 0.081411, -0.360444, -0.352267, 0.11971, 0.120481, 0.091909, 0.082847, 0.106327, 0.103232, 0.101655, 0.120341, 0.097856, 0.097457, 0.11975, 0.124496, 0.155303, 0.066762, 0.11248, 0.111364, 0.106964, 0.108365, 0.101865, 0.109994]"
CC1(CO)C(=O)CCC2(C)C3CCC4CC3(CCC12)CC4C(=O)[O-],"[-0.368547, -0.003239, 0.087119, -0.62896, 0.503629, -0.528312, -0.26259, -0.17081, 0.138023, -0.394945, -0.058166, -0.161383, -0.150428, 0.022152, -0.212479, 0.129118, -0.176605, -0.146823, -0.059765, -0.206807, -0.140524, 0.719417, -0.846877, -0.844665, 0.120744, 0.120744, 0.120744, 0.062726, 0.062726, 0.381865, 0.125305, 0.125305, 0.084906, 0.084906, 0.108326, 0.108326, 0.108326, 0.057442, 0.070922, 0.070922, 0.067717, 0.067717, 0.048262, 0.083417, 0.083417, 0.076796, 0.076796, 0.073861, 0.073861, 0.059094, 0.07514, 0.07514, 0.087012]"
C[NH2+]C(c1cc(Cl)c(OC)c(OC)c1)C(C)C,"[-0.199819, -0.179812, 0.059162, 0.074545, -0.233416, 0.074211, -0.097676, 0.067342, -0.246147, -0.136524, 0.189265, -0.211241, -0.129135, -0.260889, 0.071145, -0.366854, -0.366854, 0.139027, 0.139027, 0.139027, 0.350332, 0.350332, 0.104116, 0.14778, 0.104015, 0.104015, 0.104015, 0.104084, 0.104084, 0.104084, 0.147827, 0.062201, 0.114788, 0.114788, 0.114788, 0.114788, 0.114788, 0.114788]"
[O-]C(=O)C(=O)Nc1c(C(O)O)cc2c(c1)cccc2,"[-0.773384, 0.597394, -0.743855, 0.445237, -0.587382, -0.368944, 0.217963, -0.115281, 0.466787, -0.676388, -0.673526, -0.167025, 0.061806, 0.076583, -0.238676, -0.148674, -0.098242, -0.104915, -0.14322, 0.308004, 0.060748, 0.443718, 0.444562, 0.143584, 0.124388, 0.116081, 0.109741, 0.107728, 0.115187]"
Cc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1,"[-0.38827, 0.198832, -0.15273, -0.068622, -0.132523, 1.080109, -0.658548, -0.658548, -0.164291, -0.148504, -0.117505, -0.124566, -0.140891, -0.018019, 0.350016, -0.542245, -0.068622, -0.15273, 0.129741, 0.129741, 0.129741, 0.131868, 0.129654, 0.149428, 0.090989, 0.090989, 0.082788, 0.082788, 0.083435, 0.083435, 0.096703, 0.096703, 0.138127, 0.129654, 0.131868]"
CC(C)=CC[C@]1(CO)CCCN(C(=O)c2c(C)cc(C)[nH]c2=O)C1,"[-0.376765, 0.183533, -0.376765, -0.218621, -0.165945, 0.085593, 0.074466, -0.611501, -0.185172, -0.143333, -0.015956, -0.149531, 0.529211, -0.68846, -0.32245, 0.242409, -0.380382, -0.335051, 0.355953, -0.420671, -0.354739, 0.552511, -0.726845, -0.073312, 0.115517, 0.115517, 0.115517, 0.115517, 0.115517, 0.115517, 0.094257, 0.078646, 0.078646, 0.062531, 0.062531, 0.413255, 0.084833, 0.084833, 0.093629, 0.093629, 0.074321, 0.074321, 0.134445, 0.134445, 0.134445, 0.146467, 0.146437, 0.146437, 0.146437, 0.374446, 0.084868, 0.084868]"
c1ccc(Cc2c3ccccc3[s+]c3ccccc23)cc1,"[-0.110331, -0.085023, -0.164197, 0.113008, -0.253269, 0.163138, 0.00529, -0.089308, -0.078924, -0.016652, -0.139485, 0.054932, 0.176705, 0.055981, -0.141069, -0.018827, -0.07941, -0.092591, 0.009921, -0.152327, -0.091994, 0.107166, 0.106553, 0.104414, 0.140029, 0.139373, 0.12867, 0.132342, 0.136434, 0.151599, 0.153323, 0.138131, 0.13338, 0.133794, 0.120514, 0.108712]"
Cc1ccccc1-c1nsc(C(=O)[O-])c1C(=O)[O-],"[-0.372124, 0.135643, -0.16287, -0.088621, -0.110445, -0.122109, -0.036614, 0.234561, -0.449726, 0.188949, -0.125198, 0.709882, -0.773207, -0.803978, -0.145088, 0.718436, -0.804975, -0.800687, 0.11994, 0.11994, 0.11994, 0.112948, 0.10909, 0.113023, 0.113287]"
COc1cccc2c1OC(c1ccccc1F)NC2=O,"[-0.126266, -0.225763, 0.164909, -0.198633, -0.090714, -0.103461, -0.162542, 0.152413, -0.301466, 0.319591, -0.117798, -0.092276, -0.116279, -0.058523, -0.234456, 0.269147, -0.155763, -0.467993, 0.595235, -0.686706, 0.108781, 0.108781, 0.108781, 0.138676, 0.121652, 0.11552, 0.055995, 0.120975, 0.11557, 0.119006, 0.152399, 0.371208]"
COC(=O)C1C2CCC[NH+]2C2(CCCCC2)C1C(=O)OC,"[-0.131983, -0.234395, 0.622096, -0.574049, -0.187077, 0.12791, -0.184115, -0.136835, -0.033742, -0.060469, 0.221162, -0.214027, -0.116361, -0.123177, -0.116361, -0.214027, -0.223414, 0.61864, -0.573618, -0.240457, -0.133243, 0.116833, 0.116833, 0.116833, 0.137271, 0.113124, 0.101553, 0.101553, 0.092145, 0.092145, 0.109756, 0.109756, 0.3398, 0.106907, 0.106907, 0.076148, 0.076148, 0.070014, 0.070014, 0.076148, 0.076148, 0.106907, 0.106907, 0.137193, 0.116833, 0.116833, 0.116833]"
CC(C)(C)OC(=O)N1CCCC(CC(O)C(F)(F)F)C1,"[-0.431895, 0.454659, -0.431895, -0.431895, -0.356166, 0.692543, -0.683956, -0.231218, -0.019551, -0.149818, -0.160945, 0.018172, -0.211709, 0.070614, -0.595801, 0.705024, -0.255523, -0.255523, -0.255523, -0.047372, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.125325, 0.074938, 0.074938, 0.082193, 0.082193, 0.078687, 0.078687, 0.062798, 0.095865, 0.095865, 0.112798, 0.455687, 0.077602, 0.077602]"
O=C(N1OCCC1)[C@@H]1O[C@@H]2[C@@H](C1)CC[N@H+](Cc1ncccc1)C2,"[-0.585001, 0.445685, -0.056091, -0.251233, 0.057306, -0.171098, -0.041292, 0.08487, -0.348401, 0.145207, -0.027566, -0.212977, -0.173459, -0.041071, 0.005573, -0.126033, 0.230151, -0.435839, 0.105018, -0.142367, -0.022029, -0.184963, -0.109904, 0.086114, 0.065219, 0.104691, 0.10038, 0.085928, 0.105816, 0.08992, 0.059249, 0.087423, 0.11489, 0.108384, 0.10347, 0.111703, 0.112057, 0.124211, 0.317856, 0.151735, 0.134122, 0.099271, 0.13105, 0.125352, 0.152143, 0.138781, 0.145749]"
CC1Sc2ccccc2N(C(C)(C)C(=O)[O-])C1=O,"[-0.339686, -0.057043, -0.115423, -0.018674, -0.12498, -0.106971, -0.089819, -0.160776, 0.141522, -0.214739, 0.202036, -0.398539, -0.398539, 0.66303, -0.812662, -0.814316, 0.513055, -0.605061, 0.122628, 0.122628, 0.122628, 0.139145, 0.121348, 0.114462, 0.113119, 0.125615, 0.126001, 0.126001, 0.126001, 0.126001, 0.126001, 0.126001]"
CCCC(C)C1(CC)C(=O)N=C(Nc2ccccc2)[NH+]=C1O,"[-0.330418, -0.061689, -0.176191, 0.067413, -0.360634, -0.146592, -0.098273, -0.329622, 0.584395, -0.594234, -0.67945, 0.611755, -0.363369, 0.195062, -0.170997, -0.077416, -0.089883, -0.077416, -0.170997, -0.414581, 0.610372, -0.393161, 0.099153, 0.099153, 0.099153, 0.065827, 0.065827, 0.078035, 0.078035, 0.069233, 0.118512, 0.118512, 0.118512, 0.102396, 0.102396, 0.108388, 0.108388, 0.108388, 0.402271, 0.140546, 0.11738, 0.114806, 0.11738, 0.140546, 0.380768, 0.512317]"
S(=O)(=O)(N)c1sc(=NC(=O)C[NH2+]C)n(C)n1,"[1.265033, -0.629318, -0.611108, -0.804097, -0.066232, 0.104804, 0.290218, -0.556223, 0.60547, -0.568183, -0.163973, -0.111019, -0.206399, 0.172902, -0.253399, -0.207722, 0.415321, 0.431455, 0.168054, 0.163825, 0.364785, 0.347797, 0.133414, 0.137166, 0.136187, 0.157666, 0.140578, 0.143001]"
Cc1cn(-c2ccccc2Cl)nc1NCc1ccn(C)c1,"[-0.338168, -0.030682, -0.129012, 0.111679, 0.085731, -0.15141, -0.090746, -0.076425, -0.151522, 0.085154, -0.110671, -0.513068, 0.268965, -0.450569, 0.014023, -0.018429, -0.303017, -0.125424, 0.092871, -0.231139, -0.166609, 0.11834, 0.11834, 0.11834, 0.155843, 0.140516, 0.117269, 0.120566, 0.137214, 0.293316, 0.070025, 0.070025, 0.139723, 0.128355, 0.120082, 0.120082, 0.120082, 0.140351]"
CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1OC,"[-0.362755, 0.128383, -0.278744, 0.620714, -0.593969, -0.070771, -0.34347, -0.067328, 0.271169, -0.43899, 0.242725, -0.172414, -0.049549, -0.105286, -0.073376, -0.14127, 0.485352, -0.604924, -0.010271, -0.132375, -0.1707, 0.122179, 0.117953, 0.117588, 0.072993, 0.072845, 0.121233, 0.132656, 0.122409, 0.132586, 0.136154, 0.11756, 0.121303, 0.115452, 0.114535, 0.112142, 0.138261]"
Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O,"[-0.220613, -0.037932, -0.043749, -0.137288, 0.232336, -0.405057, 0.119525, 0.020742, -0.091561, -0.233021, 0.30313, -0.170243, -0.233021, -0.091561, -0.078956, 0.123604, -0.618178, -0.073008, 0.47024, -0.636858, 0.127208, 0.127208, 0.127208, 0.160291, 0.168984, 0.116162, 0.152953, 0.152953, 0.116162, 0.059373, 0.059373, 0.433597]"
CNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,"[-0.169357, -0.310647, 0.333659, -0.590251, 0.224798, -0.131882, 0.077799, 0.172635, -0.267837, -0.174841, 0.508151, -0.713038, -0.196307, -0.153577, 0.085, -0.367103, -0.197707, -0.314986, 0.017829, 0.105323, 0.105323, 0.105323, 0.356858, 0.367394, 0.097767, 0.097767, 0.083899, 0.083899, 0.054257, 0.106601, 0.106601, 0.106601, 0.102912, 0.102912, 0.184229]"
COc1cc(OC)c2sc(C(=O)[O-])c(Cl)c2c1,"[-0.127955, -0.237172, 0.287352, -0.3429, 0.25229, -0.277918, -0.121825, -0.124643, 0.05487, -0.174799, 0.726294, -0.807138, -0.797225, 0.070976, -0.075339, 0.045738, -0.273266, 0.105294, 0.113936, 0.10234, 0.162303, 0.101264, 0.092575, 0.110936, 0.13401]"
N#Cc1ccc2[nH]nc(I)c2c1F,"[-0.511682, 0.337465, -0.109504, -0.070099, -0.189398, 0.210844, -0.123236, -0.298797, 0.107868, -0.022558, -0.179086, 0.292797, -0.130362, 0.144287, 0.161722, 0.379737]"
O=C1N(CCCCC)c2c(cccc2)C1([NH3+])c1cc2c(cc1)OCO2,"[-0.563643, 0.446159, -0.132362, -0.01612, -0.159039, -0.121879, -0.072305, -0.33025, 0.139741, -0.085637, -0.100923, -0.117861, -0.067708, -0.188013, 0.128346, -0.480103, 0.01057, -0.24805, 0.173252, 0.163526, -0.187045, -0.141913, -0.268288, 0.219388, -0.26718, 0.095493, 0.093189, 0.083646, 0.079384, 0.072779, 0.072879, 0.064181, 0.06406, 0.097954, 0.097775, 0.096173, 0.133164, 0.111013, 0.11671, 0.138907, 0.394261, 0.424667, 0.412847, 0.16771, 0.151087, 0.11144, 0.09278, 0.095238]"
CC1(C)CC2C(C1)C1(C)CC1(C(=O)[O-])C(O)(CO)C2O,"[-0.383997, 0.236495, -0.383997, -0.205788, -0.058633, -0.035761, -0.211904, 0.15247, -0.372402, -0.311932, -0.131953, 0.703313, -0.805308, -0.84271, 0.228304, -0.635721, 0.034182, -0.560248, 0.142471, -0.641548, 0.104167, 0.104167, 0.104167, 0.104167, 0.104167, 0.104167, 0.077214, 0.077214, 0.064766, 0.058695, 0.081639, 0.081639, 0.112776, 0.112776, 0.112776, 0.123465, 0.123465, 0.413301, 0.073379, 0.073379, 0.438553, 0.053354, 0.381278]"
COC(=O)C(O)CNC(=O)C([NH3+])C1CCCCC1,"[-0.133333, -0.237971, 0.576962, -0.591338, 0.095737, -0.591188, -0.021188, -0.382236, 0.527021, -0.648923, 0.018991, -0.459066, -0.015747, -0.169289, -0.117923, -0.128431, -0.117118, -0.164517, 0.116846, 0.116846, 0.116846, 0.101914, 0.44039, 0.091342, 0.091342, 0.347976, 0.128634, 0.400633, 0.400633, 0.400633, 0.070095, 0.080016, 0.080016, 0.069762, 0.069762, 0.068157, 0.068157, 0.069762, 0.069762, 0.080016, 0.080016]"
Nc1nc2ccc(NCc3ccccc3)c(C(=O)[O-])n2n1,"[-0.72817, 0.55603, -0.704549, 0.266273, -0.171489, -0.167474, 0.185593, -0.353149, -0.013215, 0.070731, -0.158884, -0.095488, -0.115746, -0.095968, -0.147296, -0.124483, 0.6893, -0.804236, -0.782724, 0.194708, -0.540957, 0.386442, 0.386442, 0.152637, 0.121238, 0.292203, 0.085459, 0.085459, 0.107547, 0.105513, 0.10519, 0.105513, 0.107547]"
[NH3+]C(c1nnc(C(O)CC(=O)[O-])o1)c1ccccc1O,"[-0.459466, 0.10039, 0.322798, -0.305416, -0.317387, 0.335295, 0.20835, -0.628014, -0.364822, 0.747011, -0.82199, -0.782367, -0.195926, -0.095992, -0.121414, -0.131824, -0.061957, -0.242858, 0.290395, -0.517818, 0.394509, 0.394509, 0.394509, 0.164352, 0.080889, 0.396227, 0.132799, 0.132799, 0.113388, 0.111299, 0.11116, 0.14504, 0.471536]"
CCC1(CC)CN(C(CC)(CC)C(=O)[O-])c2ccccc2O1,"[-0.311684, -0.155914, 0.270633, -0.168025, -0.310845, -0.135166, -0.172152, 0.090362, -0.133396, -0.319477, -0.125034, -0.329313, 0.648277, -0.82295, -0.769867, 0.084141, -0.217088, -0.136208, -0.142562, -0.223795, 0.16672, -0.272709, 0.095161, 0.09825, 0.099496, 0.079684, 0.083986, 0.088236, 0.074075, 0.100271, 0.099637, 0.10215, 0.073303, 0.104298, 0.0771, 0.078882, 0.099797, 0.09575, 0.100774, 0.087449, 0.081124, 0.097216, 0.103767, 0.109201, 0.113048, 0.107627, 0.105549, 0.130222]"
CCCCc1ccc(C(=O)OC)c(NC(C)=O)c1C,"[-0.329073, -0.072977, -0.123983, -0.168554, 0.088474, -0.157434, -0.088808, -0.164527, 0.608136, -0.587032, -0.2491, -0.128801, 0.160644, -0.439862, 0.674155, -0.49001, -0.722966, 0.028242, -0.366975, 0.097254, 0.097254, 0.097254, 0.064408, 0.064408, 0.072475, 0.072475, 0.090357, 0.090357, 0.117744, 0.120252, 0.113044, 0.113044, 0.113044, 0.353418, 0.160871, 0.160871, 0.160871, 0.123683, 0.123683, 0.123683]"
Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1Cl,"[-0.373637, 0.129136, -0.244061, 0.186367, -0.131406, 0.155978, -0.112176, -0.200554, 0.512864, -0.660839, -0.147289, -0.072732, 0.053387, -0.354107, 0.05266, -0.055359, 0.064569, -0.079238, 0.126746, 0.12739, 0.134471, 0.173206, 0.092781, 0.110538, 0.089332, 0.065408, 0.066238, 0.084828, 0.111789, 0.093711]"
NS(=O)(=O)c1ccccc1I,"[-0.822964, 1.279634, -0.661592, -0.661592, -0.156887, -0.005455, -0.100469, -0.041518, -0.100469, -0.005455, -0.05947, 0.402883, 0.402883, 0.13523, 0.134284, 0.126673, 0.134284]"
Cc1c(-c2ccccc2)nn(C)c1NC(=O)N1CCOCC(O)C1,"[-0.328876, -0.065682, 0.090272, 0.053038, -0.135849, -0.096076, -0.106783, -0.096076, -0.135849, -0.466219, 0.160187, -0.241451, 0.18046, -0.476446, 0.642516, -0.684787, -0.235403, -0.065082, 0.046871, -0.33168, -0.030422, 0.217165, -0.639279, -0.085607, 0.120178, 0.120178, 0.120178, 0.108377, 0.10889, 0.107689, 0.10889, 0.108377, 0.126973, 0.126973, 0.126973, 0.364706, 0.091942, 0.091942, 0.083894, 0.083894, 0.079257, 0.079257, 0.046908, 0.444237, 0.090673, 0.090673]"
NC(=O)[C@H]1CCCN(C(=O)c2cn(CC=Cc3ccccc3)nn2)C1,"[-0.694262, 0.640244, -0.722763, -0.133755, -0.14136, -0.148268, -0.040961, -0.132722, 0.497251, -0.658592, 0.01146, -0.112735, 0.18295, -0.062532, -0.120959, -0.146076, 0.098719, -0.142491, -0.098626, -0.106132, -0.100276, -0.149813, -0.191422, -0.303955, -0.039356, 0.388531, 0.386624, 0.105851, 0.08511, 0.089056, 0.084132, 0.09614, 0.090253, 0.090466, 0.200728, 0.116133, 0.133, 0.112558, 0.119111, 0.107119, 0.108193, 0.106744, 0.108066, 0.112521, 0.091833, 0.084263]"
CSc1nccc(OC2CC2)c1Br,"[-0.341013, -0.07702, 0.180417, -0.406247, 0.127914, -0.284765, 0.287545, -0.246016, 0.160652, -0.263721, -0.263721, -0.106933, -0.06991, 0.145939, 0.145939, 0.145939, 0.10151, 0.15117, 0.091675, 0.130162, 0.130162, 0.130162, 0.130162]"
Cc1cc(NC(=O)CCC2CCC(C)O2)[nH]c(=O)n1,"[-0.418215, 0.449134, -0.423526, 0.48561, -0.445603, 0.637384, -0.556364, -0.28057, -0.188059, 0.216451, -0.183695, -0.18299, 0.269369, -0.414066, -0.413394, -0.435092, 0.727766, -0.754958, -0.666572, 0.145233, 0.145233, 0.145233, 0.158406, 0.374655, 0.137138, 0.137138, 0.084723, 0.084723, 0.029054, 0.088606, 0.088606, 0.088088, 0.088088, 0.024582, 0.116006, 0.116006, 0.116006, 0.409863]"
s1c2c(=O)n(O)c(=O)[nH]c2c(-c2ccccc2)c1,"[0.145621, -0.266936, 0.496392, -0.5976, -0.042673, -0.424341, 0.6393, -0.660937, -0.383245, 0.211766, -0.028968, 0.072499, -0.139068, -0.093662, -0.101012, -0.093662, -0.139068, -0.18183, 0.450724, 0.369552, 0.117182, 0.112724, 0.110561, 0.112724, 0.117182, 0.196771]"
CC1CC2(CCN1C(=O)OC(C)(C)C)OCCO2,"[-0.400061, 0.195233, -0.318786, 0.477994, -0.286227, 0.008686, -0.251729, 0.691527, -0.69357, -0.353526, 0.457185, -0.431631, -0.431631, -0.431631, -0.384595, 0.046276, 0.046276, -0.384595, 0.114775, 0.114775, 0.114775, 0.059428, 0.119231, 0.119231, 0.115858, 0.115858, 0.077665, 0.077665, 0.124868, 0.124868, 0.124868, 0.124868, 0.124868, 0.124868, 0.124868, 0.124868, 0.124868, 0.072934, 0.072934, 0.072934, 0.072934]"
CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21,"[-0.363705, 0.125084, -0.293627, 0.611078, -0.611539, -0.147479, -0.112835, -0.149082, 0.028496, 0.050088, 0.203902, -0.431295, 0.289042, -0.464349, 0.316366, -0.062731, -0.114833, -0.007623, 0.118659, 0.118659, 0.118659, 0.071534, 0.071534, 0.122193, 0.09519, 0.09519, 0.107614, 0.107614, 0.108199]"
OCC1(Nc2ncccc2C(F)(F)F)CCCCC1,"[-0.592827, 0.051353, 0.235789, -0.443458, 0.406964, -0.395251, 0.12081, -0.206316, -0.020719, -0.316904, 0.776213, -0.25571, -0.25571, -0.25571, -0.197556, -0.121532, -0.127669, -0.121532, -0.197556, 0.385263, 0.059459, 0.059459, 0.287731, 0.093725, 0.124597, 0.1313, 0.085659, 0.085659, 0.073644, 0.073644, 0.069288, 0.069288, 0.073644, 0.073644, 0.085659, 0.085659]"
CCN1c2ncccc2C(=O)NC12CC[NH+](Cc1cccn1C)CC2,"[-0.355405, 0.037307, -0.226974, 0.349277, -0.452605, 0.138272, -0.20083, -0.011051, -0.214657, 0.587229, -0.704813, -0.476952, 0.364053, -0.267296, -0.031337, -0.00179, -0.102195, 0.051732, -0.251952, -0.23215, -0.113632, 0.064533, -0.240606, -0.031337, -0.267296, 0.113273, 0.113273, 0.113273, 0.077052, 0.077052, 0.09269, 0.129, 0.123324, 0.360091, 0.132688, 0.132688, 0.121921, 0.121921, 0.313928, 0.139242, 0.139242, 0.143393, 0.132852, 0.128608, 0.125248, 0.125248, 0.125248, 0.121921, 0.121921, 0.132688, 0.132688]"
N#Cc1cccn(-c2ccccc2Br)c1=O,"[-0.516837, 0.34642, -0.139878, 0.012205, -0.191535, 0.09471, -0.110072, 0.115841, -0.144869, -0.075943, -0.068753, -0.127486, 0.041034, -0.089461, 0.489306, -0.644859, 0.159444, 0.150344, 0.16175, 0.152963, 0.118825, 0.126739, 0.140113]"
s1c2c(cc1CC)C(SCC(=O)c1ccccc1)NC(CC)=[NH+]2,"[0.020116, 0.090521, -0.062681, -0.223506, 0.059309, -0.103048, -0.324596, 0.139712, -0.176346, -0.290361, 0.506007, -0.547879, -0.050098, -0.096184, -0.099692, -0.069902, -0.095318, -0.107481, -0.333238, 0.463361, -0.201477, -0.309599, -0.318635, 0.162841, 0.090236, 0.100552, 0.108558, 0.106471, 0.1024, 0.141783, 0.176174, 0.159857, 0.114534, 0.117412, 0.114757, 0.112897, 0.130312, 0.387565, 0.135643, 0.131334, 0.120255, 0.111431, 0.113764, 0.392241]"
Clc1cc(C=N[C@H]2CC[N@H+](Cc3ccccc3)CC2)c(O)cc1,"[-0.1556, 0.123197, -0.169774, -0.067899, 0.140024, -0.429328, 0.155833, -0.207155, -0.042272, -0.006134, -0.100252, 0.063028, -0.149157, -0.09391, -0.094843, -0.09492, -0.145274, -0.036894, -0.206931, 0.299775, -0.538655, -0.229533, -0.124818, 0.120826, 0.090303, 0.04908, 0.109643, 0.111555, 0.123841, 0.124672, 0.316381, 0.137104, 0.126333, 0.128816, 0.110644, 0.109933, 0.111616, 0.119232, 0.120612, 0.10471, 0.113456, 0.111853, 0.478346, 0.153156, 0.139381]"
NC1=N[C@@H](C=Cc2ccccc2)n2c(nc3ccccc23)N1,"[-0.727538, 0.619625, -0.716583, 0.303251, -0.19383, -0.121567, 0.098781, -0.146022, -0.096099, -0.108795, -0.096099, -0.146022, -0.197917, 0.499476, -0.652036, 0.160317, -0.17848, -0.119734, -0.120235, -0.176439, 0.100143, -0.45989, 0.385543, 0.385543, 0.064186, 0.127906, 0.115793, 0.110817, 0.106252, 0.106417, 0.106252, 0.110817, 0.12353, 0.105337, 0.10846, 0.121856, 0.39698]"
C=C1Cn2c(nc3sc(C)c(C)c3c2=O)S1,"[-0.385814, 0.101758, -0.048878, -0.136714, 0.310693, -0.480588, 0.191363, 0.009965, 0.032255, -0.355433, 0.081332, -0.350628, -0.220373, 0.530109, -0.61731, -0.009128, 0.166086, 0.166086, 0.126231, 0.126231, 0.132417, 0.132417, 0.132417, 0.121835, 0.121835, 0.121835]"
CC(C)(C)OC(=O)n1c(=O)[nH]c2ccc(Br)cc12,"[-0.434814, 0.457462, -0.434814, -0.434814, -0.337911, 0.751359, -0.613081, -0.281718, 0.675802, -0.666169, -0.426665, 0.158985, -0.163785, -0.145537, 0.107092, -0.144231, -0.219577, 0.123157, 0.131236, 0.131236, 0.131236, 0.131236, 0.131236, 0.131236, 0.131236, 0.131236, 0.131236, 0.424696, 0.15366, 0.135825, 0.133956]"
Fc1c2c(cc(F)c1)C[C@@H](n1c(C)ncc1CC[NH2+]C)CO2,"[-0.140466, 0.231218, 0.051744, 0.052704, -0.304036, 0.315916, -0.167064, -0.366249, -0.206678, 0.109438, -0.119698, 0.365142, -0.424358, -0.598844, -0.119262, 0.100928, -0.215838, 0.010719, -0.136962, -0.204383, 0.002257, -0.247727, 0.161853, 0.19141, 0.120447, 0.121127, 0.102123, 0.136023, 0.135299, 0.148011, 0.131389, 0.12241, 0.120141, 0.10533, 0.102784, 0.360966, 0.360501, 0.133463, 0.133936, 0.132114, 0.088793, 0.103377]"
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,"[-0.609638, 0.600751, -0.3381, 0.223678, 0.084961, -0.390143, 0.001735, 0.424828, -0.500917, -0.092467, -0.234512, 0.334989, -0.646957, -0.275366, -0.227235, -0.171656, -0.161702, -0.143068, -0.105398, 0.040197, -0.365022, -0.169935, -0.114267, -0.233399, 0.120834, 0.120834, 0.120834, 0.153625, 0.153625, 0.43479, 0.117278, 0.117278, 0.100018, 0.100018, 0.087193, 0.087193, 0.0923, 0.0923, 0.084615, 0.084615, 0.083746, 0.119329, 0.119329, 0.119329, 0.096019, 0.096019, 0.081442, 0.081442, 0.10232, 0.10232]"
COC1C=CC2=CC[NH+]3CCC4COC(=O)C=C4C23C1,"[-0.132416, -0.313071, 0.201808, -0.168604, -0.117374, 0.024209, -0.166971, -0.039883, -0.050272, -0.034506, -0.169779, -0.065773, 0.051709, -0.313002, 0.663765, -0.645614, -0.323466, 0.109195, 0.158198, -0.27309, 0.097159, 0.097159, 0.097159, 0.067874, 0.121944, 0.136919, 0.16442, 0.134628, 0.134628, 0.352307, 0.124745, 0.124745, 0.110272, 0.110272, 0.107668, 0.09421, 0.09421, 0.18215, 0.126232, 0.126232]"
COc1cccc(N2CCN(C(=[NH2+])C3CC3)CC2)c1,"[-0.124305, -0.25459, 0.287584, -0.29279, -0.049549, -0.260137, 0.206435, -0.182741, -0.045638, -0.062097, -0.08693, 0.438217, -0.602788, -0.134482, -0.210183, -0.210183, -0.062097, -0.045638, -0.356933, 0.104284, 0.104284, 0.104284, 0.124232, 0.107382, 0.122861, 0.091111, 0.091111, 0.111141, 0.111141, 0.393533, 0.393533, 0.14144, 0.127966, 0.127966, 0.127966, 0.127966, 0.111141, 0.111141, 0.091111, 0.091111, 0.132143]"
s1cc([C@@H]2C(C#N)=C(N)OC(CC)=C2C(=O)OCC)cc1,"[0.091018, -0.244475, 0.056173, 0.033152, -0.29935, 0.379149, -0.644173, 0.473204, -0.64977, -0.230279, 0.276424, -0.159105, -0.312741, -0.267746, 0.624068, -0.621304, -0.260618, 0.120205, -0.362503, -0.172499, -0.186185, 0.164909, 0.08435, 0.396324, 0.396324, 0.103463, 0.103463, 0.105554, 0.105554, 0.105554, 0.070273, 0.070273, 0.119139, 0.119139, 0.119139, 0.132341, 0.161558]"
CS(=O)(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O,"[-0.567053, 1.339654, -0.667062, -0.667062, -0.534038, -0.018481, 0.188914, 0.009007, -0.120387, -0.092547, -0.088132, -0.092547, -0.120387, -0.168976, 0.248462, -0.203161, -0.041381, -0.111908, -0.071783, -0.135879, 0.380851, -0.566248, 0.215899, 0.215899, 0.215899, 0.35517, 0.12257, 0.115398, 0.112868, 0.115398, 0.12257, 0.153403, 0.117446, 0.120766, 0.116859]"
CCC(C(=O)NC1COc2c(cccc2OC)C1)c1c(C)noc1C,"[-0.321667, -0.090377, -0.102369, 0.565037, -0.643119, -0.445088, 0.143511, 0.010412, -0.274956, 0.090966, 0.012938, -0.176474, -0.104095, -0.236942, 0.160056, -0.241886, -0.12299, -0.215935, -0.162722, 0.252781, -0.38432, -0.404994, -0.099686, 0.280408, -0.410497, 0.1032, 0.1032, 0.1032, 0.07959, 0.07959, 0.110875, 0.344075, 0.066982, 0.091623, 0.091623, 0.114843, 0.110195, 0.126495, 0.106455, 0.106455, 0.106455, 0.10481, 0.10481, 0.142749, 0.142749, 0.142749, 0.146429, 0.146429, 0.146429]"
CC(C)(C)N1C(=O)c2ncccc2C1(O)c1ccccc1,"[-0.412626, 0.385611, -0.421735, -0.413705, -0.310994, 0.488769, -0.608699, 0.087581, -0.391955, 0.106853, -0.114485, -0.042135, -0.052719, 0.376832, -0.599401, -0.019968, -0.12028, -0.088937, -0.101649, -0.090328, -0.123649, 0.121091, 0.124707, 0.120016, 0.127136, 0.119941, 0.14047, 0.119419, 0.12706, 0.120855, 0.104231, 0.137446, 0.135954, 0.410279, 0.110637, 0.111966, 0.109883, 0.111873, 0.114656]"
Cc1nc(Cl)c(C(=O)[O-])c(C(F)(F)F)c1N,"[-0.403855, 0.249847, -0.44679, 0.230912, -0.143797, -0.129811, 0.699906, -0.80532, -0.794134, -0.253361, 0.788575, -0.249067, -0.249067, -0.249067, 0.234463, -0.638291, 0.13641, 0.13641, 0.13641, 0.374814, 0.374814]"
Cc1cc(CC(C)(C)[NH3+])nc2c(F)c(F)c(F)cc12,"[-0.380746, 0.184473, -0.262035, 0.304213, -0.310007, 0.403802, -0.434449, -0.434449, -0.525943, -0.433585, 0.102217, 0.129792, -0.114833, 0.068506, -0.101848, 0.213809, -0.128432, -0.265549, 0.001626, 0.133466, 0.133466, 0.133466, 0.140889, 0.126603, 0.126603, 0.132905, 0.132905, 0.132905, 0.132905, 0.132905, 0.132905, 0.408464, 0.408464, 0.408464, 0.166123]"
CCOC(=O)c1c(C)nc(NC(N)=O)nc1-c1ccc(Cl)cc1,"[-0.362068, 0.124381, -0.288473, 0.636071, -0.607096, -0.29821, 0.388427, -0.419088, -0.503215, 0.585777, -0.488058, 0.790804, -0.758736, -0.74556, -0.528675, 0.285766, 0.005961, -0.10181, -0.150713, 0.160136, -0.145185, -0.150713, -0.10181, 0.120152, 0.120152, 0.120152, 0.073132, 0.073132, 0.146188, 0.146188, 0.146188, 0.382686, 0.40298, 0.40298, 0.127792, 0.141288, 0.141288, 0.127792]"
FC(F)(F)c1nc2c(cnn2Cc2ccccc2)c2nnnn12,"[-0.221772, 0.709454, -0.221772, -0.221772, 0.15305, -0.32173, 0.238577, -0.136651, 0.00971, -0.288608, 0.128371, -0.095448, 0.070745, -0.143389, -0.094052, -0.097927, -0.094052, -0.143389, 0.302055, -0.355724, -0.055865, -0.136229, 0.048329, 0.169319, 0.12687, 0.12687, 0.108238, 0.110288, 0.10798, 0.110288, 0.108238]"
O=C(C1=c2ccccc2=NC1)C([NH2+]C1CC1)c1ccccc1,"[-0.481788, 0.401542, -0.08447, 0.051199, -0.127507, -0.05573, -0.0502, -0.162896, 0.241817, -0.439412, -0.064, -0.025311, -0.209494, 0.108605, -0.252289, -0.252289, 0.033231, -0.134775, -0.084064, -0.087903, -0.084064, -0.134775, 0.115675, 0.125886, 0.121956, 0.132431, 0.146489, 0.146489, 0.152728, 0.358854, 0.358854, 0.118102, 0.132973, 0.132973, 0.132973, 0.132973, 0.124635, 0.112318, 0.111312, 0.112318, 0.124635]"
Clc1ccc(NC(=O)c2c(SC)c(C#N)c(=O)[nH]c2N)cc1,"[-0.156557, 0.137145, -0.146356, -0.172958, 0.243841, -0.418683, 0.571603, -0.589898, -0.308424, 0.117287, -0.032807, -0.347788, -0.23857, 0.347545, -0.58629, 0.574566, -0.676254, -0.409117, 0.494697, -0.609407, -0.172958, -0.146356, 0.135362, 0.135548, 0.343783, 0.147647, 0.147647, 0.147647, 0.41131, 0.392942, 0.392942, 0.135548, 0.135362]"
O=C1O[C@@]2(C(=O)N/N=C/c3c(O)cc(O)cc3)C(C)(C)[C@]1(C)CC2,"[-0.577788, 0.603667, -0.348099, 0.111796, 0.500694, -0.629519, -0.255107, -0.231963, 0.067382, -0.122381, 0.331665, -0.530951, -0.397422, 0.380508, -0.557785, -0.291078, -0.059919, 0.131088, -0.389815, -0.389815, 0.009125, -0.364272, -0.16747, -0.221759, 0.317796, 0.114035, 0.465963, 0.170318, 0.478514, 0.14484, 0.100038, 0.128057, 0.128057, 0.128057, 0.128057, 0.128057, 0.128057, 0.125926, 0.125926, 0.125926, 0.109791, 0.109791, 0.121005, 0.121005]"
Cc1onc(C(N)=O)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,"[-0.427589, 0.348946, -0.055703, -0.227884, 0.059863, 0.599105, -0.650786, -0.600622, -0.244737, 0.592888, -0.602486, -0.448709, 0.352398, -0.397579, 0.113686, -0.177574, 0.772306, -0.253093, -0.253093, -0.253093, -0.083591, 0.034163, -0.06401, 0.162755, 0.162755, 0.162755, 0.395143, 0.395143, 0.299387, 0.117053, 0.172204]"
O=C1O[C@]23C=CC4=C(C)C(=O)CC[C@]4(C)[C@H]2CC[C@@]1(C)C3,"[-0.610033, 0.608865, -0.35394, 0.283353, -0.138512, -0.114425, 0.061362, -0.04112, -0.351519, 0.478065, -0.597649, -0.257217, -0.165996, 0.123903, -0.388125, -0.112023, -0.147449, -0.165457, 0.074736, -0.374511, -0.275856, 0.131611, 0.124577, 0.118478, 0.118478, 0.118478, 0.118396, 0.118396, 0.090898, 0.090898, 0.11866, 0.11866, 0.11866, 0.084016, 0.087095, 0.087095, 0.096957, 0.096957, 0.122485, 0.122485, 0.122485, 0.128893, 0.128893]"
O=C([O-])c1csc(-n2nc3c(c2C(F)(F)F)CCC3)n1,"[-0.805855, 0.683775, -0.81185, 0.084574, -0.212639, 0.106385, 0.226192, 0.132642, -0.371852, 0.20784, -0.002634, -0.162378, 0.770152, -0.244156, -0.244156, -0.244156, -0.148314, -0.102641, -0.178282, -0.460337, 0.196068, 0.100096, 0.100096, 0.081435, 0.081435, 0.10928, 0.10928]"
Cc1cc(N(Cc2ccccc2O)CC2CCCO2)n2ncnc2n1,"[-0.403176, 0.402864, -0.393197, 0.307431, -0.088475, -0.053632, -0.052423, -0.117445, -0.138801, -0.070995, -0.250021, 0.288746, -0.539055, -0.118918, 0.193544, -0.194747, -0.151118, 0.077392, -0.382275, 0.020162, -0.32329, 0.204061, -0.615221, 0.462145, -0.591963, 0.138465, 0.138465, 0.138465, 0.153926, 0.09152, 0.09152, 0.096376, 0.104597, 0.107996, 0.139199, 0.45996, 0.109175, 0.109175, 0.037778, 0.08636, 0.08636, 0.085886, 0.085886, 0.05791, 0.05791, 0.151478]"
Nc1nc(=O)c2cnc3c(F)cc(F)cc3c2s1,"[-0.592187, 0.471562, -0.624396, 0.590276, -0.669501, -0.133158, 0.136657, -0.40042, 0.098493, 0.267482, -0.140555, -0.333738, 0.347555, -0.149813, -0.295174, 0.045289, 0.063737, 0.009133, 0.413646, 0.413646, 0.105772, 0.210001, 0.165694]"
CCNc1nnc(-c2cc(C)oc2C(F)(F)F)s1,"[-0.352422, 0.078433, -0.328243, 0.324367, -0.433448, -0.227344, 0.111208, 0.005911, -0.314581, 0.322818, -0.419213, -0.166067, -0.059331, 0.74692, -0.25201, -0.25201, -0.25201, -0.007275, 0.118527, 0.118527, 0.118527, 0.068296, 0.068296, 0.36289, 0.177408, 0.147274, 0.147274, 0.147274]"
CC1CCC(NC(=O)c2c(C(F)(F)F)n[nH]c2C(F)(F)F)CC1,"[-0.369425, 0.077627, -0.153965, -0.186269, 0.179447, -0.422658, 0.567659, -0.664351, -0.125235, -0.062883, 0.774009, -0.244772, -0.244772, -0.244772, -0.236261, -0.04126, -0.063427, 0.759463, -0.23961, -0.23961, -0.23961, -0.186269, -0.153965, 0.101303, 0.101303, 0.101303, 0.046162, 0.074111, 0.074111, 0.08341, 0.08341, 0.058639, 0.341386, 0.380729, 0.08341, 0.08341, 0.074111, 0.074111]"
CCn1ncc(Br)c1-c1nn2c(C)nnc2s1,"[-0.351102, -0.014766, 0.167147, -0.326105, -0.045779, -0.022522, -0.053048, -0.004268, 0.124908, -0.222429, 0.058601, 0.350049, -0.423008, -0.376814, -0.364677, 0.190721, 0.100028, 0.119153, 0.119153, 0.119153, 0.104932, 0.104932, 0.165225, 0.160171, 0.160171, 0.160171]"
Cc1sc2ncnc(-n3ncc(C#N)c3N)c2c1-c1ccccc1,"[-0.362914, 0.089474, 0.021178, 0.203581, -0.435444, 0.280032, -0.446904, 0.330786, -0.017163, -0.349045, 0.038755, -0.235173, 0.380257, -0.599325, 0.371134, -0.629157, -0.117035, -0.045159, 0.079991, -0.136752, -0.086974, -0.100297, -0.091747, -0.138997, 0.137459, 0.138993, 0.141551, 0.106848, 0.156327, 0.399866, 0.374418, 0.111175, 0.107039, 0.105066, 0.106981, 0.111176]"
[NH3+]CCC(O)c1nnc(C2CCCCC2C(=O)[O-])o1,"[-0.438329, 0.066283, -0.22504, 0.180359, -0.613291, 0.324181, -0.364326, -0.35759, 0.384803, -0.075899, -0.136594, -0.124477, -0.120445, -0.136554, -0.129189, 0.705938, -0.809516, -0.834815, -0.218552, 0.395623, 0.395623, 0.395623, 0.091043, 0.091043, 0.107918, 0.107918, 0.098149, 0.46397, 0.102554, 0.079959, 0.079959, 0.064454, 0.064454, 0.071819, 0.071819, 0.074919, 0.074919, 0.091286]"
Cc1nn(C)cc1C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1,"[-0.393568, 0.282919, -0.476459, 0.251395, -0.272252, -0.069805, -0.254768, 0.58174, -0.572867, -0.454133, 0.506132, -0.617003, 0.31261, -0.000538, -0.110887, -0.144867, 0.064421, 0.227403, -0.382836, -0.382836, -0.382836, -0.144867, -0.110887, -0.408004, -0.195707, 0.13485, 0.13485, 0.13485, 0.13842, 0.13842, 0.13842, 0.180022, 0.376885, 0.100698, 0.113392, 0.109046, 0.109046, 0.109046, 0.109046, 0.109046, 0.109046, 0.109046, 0.109046, 0.109046, 0.113392, 0.100698, 0.362192]"
Cc1cc(O)cc(C)c1CNc1c(C)cccc1N,"[-0.368322, 0.149542, -0.330746, 0.339618, -0.591984, -0.330746, 0.149542, -0.368322, -0.086444, 0.006307, -0.433368, 0.036656, 0.099028, -0.363017, -0.22559, -0.100759, -0.250092, 0.217997, -0.694836, 0.113077, 0.113077, 0.113077, 0.132527, 0.475727, 0.132527, 0.113077, 0.113077, 0.113077, 0.05767, 0.05767, 0.275746, 0.107249, 0.107249, 0.107249, 0.10699, 0.102469, 0.120806, 0.3416, 0.3416]"
COc1cccc(C(C#N)C(C#N)c2ccccc2)c1OC,"[-0.132248, -0.209748, 0.166629, -0.219592, -0.074222, -0.162011, -0.020769, -0.059448, 0.346682, -0.514453, -0.070972, 0.343148, -0.514388, 0.067117, -0.138768, -0.088504, -0.093057, -0.088504, -0.138768, 0.093629, -0.222958, -0.131134, 0.107984, 0.107984, 0.107984, 0.134061, 0.113095, 0.121267, 0.148126, 0.164566, 0.119801, 0.108446, 0.105501, 0.108446, 0.119801, 0.098426, 0.098426, 0.098426]"
CCOC(C)c1nc(COc2ccc(C(C)=O)c(F)c2)cs1,"[-0.365447, 0.120972, -0.346129, 0.19021, -0.401216, 0.153517, -0.462535, 0.199785, 0.010459, -0.219771, 0.320123, -0.258636, -0.033818, -0.218058, 0.565852, -0.47821, -0.609432, 0.331097, -0.154022, -0.360159, -0.28027, 0.082119, 0.114363, 0.114363, 0.114363, 0.053014, 0.053014, 0.071885, 0.125946, 0.125946, 0.125946, 0.101144, 0.101144, 0.141713, 0.129544, 0.154789, 0.154789, 0.154789, 0.186037, 0.190781]"
CC1CC(N(C)C(=O)c2cccc(OCC(F)F)n2)CC[NH+]1C,"[-0.407365, 0.174432, -0.255596, 0.114408, -0.109496, -0.23694, 0.469923, -0.656591, 0.15627, -0.206453, 0.014428, -0.269076, 0.436074, -0.282034, -0.07715, 0.427343, -0.234044, -0.234044, -0.500447, -0.208225, -0.032716, -5.6e-05, -0.245624, 0.134483, 0.134483, 0.134483, 0.091669, 0.11671, 0.11671, 0.071731, 0.123035, 0.123035, 0.123035, 0.146102, 0.132904, 0.161405, 0.12795, 0.12795, 0.069821, 0.111397, 0.111397, 0.118585, 0.118585, 0.336506, 0.143666, 0.143666, 0.143666]"
O=C1C(=C2C=CC=CN2)N(N2CCCCC2)c2ccccc21,"[-0.689651, 0.307233, -0.168493, 0.230045, -0.186333, -0.017957, -0.199897, 0.089035, -0.208428, -0.0103, -0.075955, -0.056626, -0.145524, -0.12162, -0.145524, -0.056626, 0.126549, -0.20791, -0.077629, -0.157815, -0.088187, -0.142606, 0.106246, 0.127908, 0.133568, 0.140447, 0.315748, 0.070975, 0.070975, 0.079682, 0.079682, 0.071862, 0.071862, 0.079682, 0.079682, 0.070975, 0.070975, 0.117907, 0.107562, 0.105113, 0.103364]"
Nc1nc2cc(-n3cnc4ccccc34)ccn2n1,"[-0.704957, 0.576618, -0.67786, 0.327697, -0.308539, 0.215945, -0.05746, 0.16014, -0.526178, 0.15452, -0.158082, -0.114913, -0.093899, -0.180747, 0.088459, -0.253825, 0.018953, 0.171332, -0.568918, 0.393434, 0.393434, 0.182378, 0.155951, 0.127411, 0.112679, 0.112448, 0.134988, 0.158542, 0.160449]"
S1C(N)=N[C@]2(c3c(F)cc(F)cc3)[C@H](C1)C[C@H](C)OC2,"[-0.162691, 0.411536, -0.712628, -0.556179, 0.213435, -0.114899, 0.285827, -0.149337, -0.368838, 0.326792, -0.166058, -0.258284, -0.083957, -0.026557, -0.152318, -0.224721, 0.258106, -0.404744, -0.336101, 0.00409, 0.364656, 0.364656, 0.188077, 0.149352, 0.129431, 0.075976, 0.112907, 0.112907, 0.093239, 0.093239, 0.028801, 0.120424, 0.120424, 0.120424, 0.071507, 0.071507]"
O=C1N[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)CC4)C(=O)C3)CC2)CC1,"[-0.770443, 0.617887, -0.446485, 0.285224, -0.418167, -0.070871, -0.014521, -0.062872, 0.122066, -0.388678, 0.016948, -0.249646, 0.544986, -0.590567, -0.264402, -0.164241, 0.512963, -0.546405, -0.29948, -0.147557, -0.203569, -0.140275, -0.266262, 0.349059, 0.124394, 0.124394, 0.124394, 0.073021, 0.071533, 0.06863, 0.125418, 0.125418, 0.125418, 0.144653, 0.126528, 0.126528, 0.093435, 0.093435, 0.131393, 0.131393, 0.08284, 0.08284, 0.092466, 0.092466, 0.089291, 0.089291, 0.128064, 0.128064]"
O=C([O-])C1CC(C(F)(F)F)CC(C(F)(F)F)C1,"[-0.851547, 0.716497, -0.815123, -0.102555, -0.154789, -0.169554, 0.759598, -0.259997, -0.259997, -0.259997, -0.156413, -0.169554, 0.759598, -0.259997, -0.259997, -0.259997, -0.154789, 0.093149, 0.089446, 0.089446, 0.127735, 0.096106, 0.096106, 0.127735, 0.089446, 0.089446]"
COC1=C(C(=O)[O-])NC(=O)NC1c1c(O)ccc2ccccc12,"[-0.11896, -0.267644, 0.107048, -0.048469, 0.687865, -0.795071, -0.798799, -0.42852, 0.714751, -0.780481, -0.489814, 0.110731, -0.149533, 0.292438, -0.49281, -0.229811, -0.114211, 0.039138, -0.136959, -0.120933, -0.092133, -0.161763, 0.051695, 0.097056, 0.097056, 0.097056, 0.349662, 0.351002, 0.084811, 0.452185, 0.143766, 0.116826, 0.107382, 0.106701, 0.104759, 0.113985]"
Cc1nc2c(Br)c(=O)[nH]n2c(C)c1CCC(=O)[O-],"[-0.406658, 0.343002, -0.496635, 0.290431, -0.281998, -0.053533, 0.503504, -0.689471, -0.32681, 0.0673, 0.250156, -0.416975, -0.122798, -0.123675, -0.289236, 0.751535, -0.870626, -0.815861, 0.146401, 0.145116, 0.135235, 0.367965, 0.17085, 0.157855, 0.159199, 0.088896, 0.086852, 0.116086, 0.113893]"
Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2Br)n1,"[-0.38791, 0.29678, -0.363417, 0.25647, -0.409215, -0.124099, 1.159117, -0.565468, -0.565468, -0.180067, -0.12539, 0.114082, -0.372316, 0.160902, -0.377588, -0.19648, 0.113976, -0.075751, -0.436773, 0.134643, 0.134643, 0.134643, 0.175748, 0.1422, 0.1422, 0.1422, 0.141511, 0.12786, 0.12786, 0.12786, 0.132951, 0.132951, 0.132951, 0.148394]"
CN(C)S(=O)(=O)NCC(=O)c1cc(F)ccc1F,"[-0.215676, -0.263555, -0.215676, 1.27032, -0.634035, -0.634035, -0.540734, -0.107818, 0.508085, -0.468477, -0.135475, -0.226892, 0.288464, -0.165216, -0.194243, -0.190332, 0.248486, -0.153947, 0.119201, 0.119201, 0.119201, 0.119201, 0.119201, 0.119201, 0.345199, 0.135481, 0.135481, 0.175004, 0.160355, 0.164034]"
COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,"[-0.129635, -0.232785, 0.552416, -0.514043, 0.137717, -0.2983, 0.057108, 0.167448, -0.190759, -0.067022, -0.175115, 0.184165, -0.372968, -0.241877, 0.367072, -0.564075, 0.166187, -0.167333, -0.099452, -0.10625, -0.164732, 0.099632, -0.097966, 0.120669, 0.120669, 0.120669, 0.124705, 0.117146, 0.117633, 0.122843, 0.122843, 0.122843, 0.115059, 0.130937, 0.112466, 0.113958, 0.128127]"
Cc1cc(C)nc([NH+]=C(N)N2CCc3ccccc3C2)n1,"[-0.414466, 0.393957, -0.338823, 0.403236, -0.413383, -0.549002, 0.563485, -0.451387, 0.569926, -0.643013, -0.146478, -0.029816, -0.185795, 0.061179, -0.155014, -0.10057, -0.104598, -0.149057, 0.027247, -0.053412, -0.482103, 0.141066, 0.141066, 0.141066, 0.156945, 0.141066, 0.141066, 0.141066, 0.361764, 0.375199, 0.375199, 0.103194, 0.103194, 0.109049, 0.109049, 0.114392, 0.107641, 0.108464, 0.117474, 0.104963, 0.104963]"
Cc1cc(O)cc(C(=O)NC2CC(C)OC(C)C2)c1,"[-0.374574, 0.19998, -0.319282, 0.352438, -0.568607, -0.276155, -0.01389, 0.565815, -0.698904, -0.424278, 0.19659, -0.267111, 0.270118, -0.405858, -0.399188, 0.259796, -0.414958, -0.263907, -0.233989, 0.121007, 0.121007, 0.121007, 0.146752, 0.46588, 0.13719, 0.34897, 0.057423, 0.10014, 0.10014, 0.032744, 0.118558, 0.118558, 0.118558, 0.032744, 0.118558, 0.118558, 0.118558, 0.10014, 0.10014, 0.119338]"
Cn1cc(C(=O)Nc2ccccc2)c(S(=O)(=O)N2CCCCC2)n1,"[-0.268182, 0.274792, -0.063537, -0.141985, 0.579139, -0.630764, -0.403899, 0.232513, -0.186114, -0.082319, -0.118319, -0.079577, -0.189852, -0.055183, 1.139451, -0.619827, -0.598443, -0.304261, -0.012668, -0.141534, -0.127138, -0.143106, -0.023494, -0.326859, 0.150065, 0.148952, 0.139319, 0.188567, 0.25235, 0.128032, 0.111917, 0.110016, 0.112762, 0.121282, 0.073935, 0.089787, 0.096822, 0.066388, 0.081354, 0.07661, 0.080518, 0.097505, 0.085433, 0.079552]"
Cc1cc2c(cc1C)C(N1CCOCC1)=NC(C)(C)C2,"[-0.367893, 0.116893, -0.223751, 0.101798, -0.072745, -0.174378, 0.088374, -0.361615, 0.318387, -0.220291, -0.063728, 0.052301, -0.362806, 0.052301, -0.063728, -0.525659, 0.355133, -0.402492, -0.402492, -0.250739, 0.119131, 0.119131, 0.119131, 0.115282, 0.101665, 0.11702, 0.11702, 0.11702, 0.079518, 0.079518, 0.07146, 0.07146, 0.07146, 0.07146, 0.079518, 0.079518, 0.112915, 0.112915, 0.112915, 0.112915, 0.112915, 0.112915, 0.100163, 0.100163]"
CC(CC(=O)[O-])Sc1nnc2n1CCCCC2,"[-0.367803, 0.127269, -0.31699, 0.751014, -0.813888, -0.852803, -0.158752, 0.220658, -0.384832, -0.415624, 0.309453, -0.074116, -0.011106, -0.150362, -0.135291, -0.110294, -0.207382, 0.123661, 0.116954, 0.120342, 0.069034, 0.129938, 0.117383, 0.096499, 0.086751, 0.087275, 0.097202, 0.074665, 0.076746, 0.075661, 0.084932, 0.115065, 0.118739]"
O=C(OCC1=COCCO1)c1ccc(OCc2ccccc2)nc1,"[-0.61749, 0.608219, -0.265213, 0.013648, 0.095848, -0.112638, -0.242061, 0.023301, 0.024826, -0.275503, -0.163203, -0.00409, -0.248894, 0.448834, -0.248466, 0.025838, 0.063694, -0.148419, -0.094205, -0.108492, -0.094205, -0.148419, -0.463416, 0.137773, 0.098416, 0.098416, 0.123627, 0.088891, 0.088891, 0.090758, 0.090758, 0.129221, 0.159547, 0.084533, 0.084533, 0.114919, 0.10769, 0.107552, 0.10769, 0.114919, 0.10237]"
OCC1COC(Cn2cncn2)(c2occ3ccccc23)O1,"[-0.627288, 0.065136, 0.1323, 0.013491, -0.363363, 0.39372, -0.192788, 0.179111, 0.115142, -0.511164, 0.174928, -0.407794, -0.002345, -0.128175, -0.023802, -0.006994, -0.122181, -0.107698, -0.095321, -0.122486, -0.021825, -0.350734, 0.439161, 0.064948, 0.064948, 0.084052, 0.086657, 0.086657, 0.144349, 0.144349, 0.159333, 0.145342, 0.139889, 0.117157, 0.110849, 0.109441, 0.113]"
CCOCCOCC[NH+]1CNc2[nH]c(N)nc(=O)c2C1,"[-0.378183, 0.118889, -0.356103, 0.037755, 0.028015, -0.316466, 0.021335, -0.070628, -0.033649, 0.102708, -0.406424, 0.392513, -0.420617, 0.654567, -0.68934, -0.753572, 0.583501, -0.742924, -0.319968, -0.017002, 0.115439, 0.115439, 0.115439, 0.056118, 0.056118, 0.063486, 0.063486, 0.067436, 0.067436, 0.080465, 0.080465, 0.126625, 0.126625, 0.354276, 0.132184, 0.132184, 0.374536, 0.394353, 0.399846, 0.399846, 0.121897, 0.121897]"
O=C1N=C(O)C(=C(NN2CC[NH+](C)CC2)CC)C(=O)N1,"[-0.73509, 0.75421, -0.729378, 0.575779, -0.468122, -0.398061, 0.359127, -0.225023, -0.056997, -0.102399, -0.066704, 0.043073, -0.247914, -0.057871, -0.092236, -0.173879, -0.305589, 0.596432, -0.630655, -0.498056, 0.48491, 0.286253, 0.131476, 0.097673, 0.127455, 0.137566, 0.343901, 0.149384, 0.139916, 0.142113, 0.124532, 0.138919, 0.10118, 0.108873, 0.093873, 0.118591, 0.106194, 0.104996, 0.11928, 0.402268]"
Cc1c(Cl)cc(NC(=O)c2cccc(N)c2)c(O)c1Cl,"[-0.362412, 0.052499, 0.086494, -0.124252, -0.25057, 0.161499, -0.381392, 0.565262, -0.621431, -0.041149, -0.173553, -0.071761, -0.221411, 0.309885, -0.727065, -0.251287, 0.167591, -0.491802, -0.028588, -0.083045, 0.124463, 0.124463, 0.124463, 0.137617, 0.330903, 0.112808, 0.111524, 0.125352, 0.358099, 0.358099, 0.134381, 0.444316]"
O=C(Nc1nc(-c2ccccn2)n[nH]1)c1scnc1Cl,"[-0.555848, 0.58972, -0.440671, 0.510039, -0.580604, 0.276737, 0.181292, -0.146196, -0.024499, -0.14097, 0.115668, -0.431997, -0.392873, -0.175299, -0.24751, 0.166935, 0.064937, -0.397874, 0.27754, -0.054011, 0.366838, 0.123373, 0.123964, 0.130566, 0.094893, 0.371923, 0.193927]"
CC(C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)cc1,"[-0.363449, 0.051358, 0.668962, -0.826814, -0.779274, -0.206484, 0.520369, -0.647486, -0.046699, -0.113895, -0.091316, -0.095596, -0.091316, -0.113895, 0.137164, -0.12673, -0.221306, 0.295753, -0.17181, -0.221306, -0.12673, 0.114119, 0.114119, 0.114119, 0.099399, 0.116186, 0.111995, 0.108899, 0.111995, 0.116186, 0.131306, 0.150435, 0.150435, 0.131306]"
Cn1c(=O)c(SCC(=O)NCC2CCCO2)nc2ccccc12,"[-0.227913, -0.028781, 0.447463, -0.627936, 0.085603, -0.02748, -0.297094, 0.608751, -0.694406, -0.386714, -0.048685, 0.183213, -0.186267, -0.151886, 0.074569, -0.374883, -0.324481, 0.13591, -0.150803, -0.104012, -0.068051, -0.189886, 0.105063, 0.13266, 0.13266, 0.13266, 0.155587, 0.155587, 0.350637, 0.091175, 0.091175, 0.048078, 0.091734, 0.091734, 0.083296, 0.083296, 0.05441, 0.05441, 0.131535, 0.117077, 0.117903, 0.133092]"
Cn1c(=O)[nH]c2c(c1=O)CCC2Oc1ccccc1,"[-0.201144, -0.177025, 0.660698, -0.680622, -0.388936, 0.206674, -0.190161, 0.518727, -0.633643, -0.115566, -0.190108, 0.151598, -0.288635, 0.268031, -0.22613, -0.074003, -0.148345, -0.067744, -0.245322, 0.120393, 0.122809, 0.127288, 0.391378, 0.089143, 0.090345, 0.105954, 0.097862, 0.088957, 0.133935, 0.108214, 0.10614, 0.110394, 0.128844]"
O(n1c2nc(N)nc(N)c2nc1)CC(CO)CO,"[-0.1811, 0.077724, 0.25408, -0.647188, 0.629031, -0.711037, -0.683096, 0.467578, -0.642335, -0.075735, -0.472076, 0.079199, 0.010369, -0.088188, 0.101278, -0.611651, 0.101278, -0.611651, 0.380132, 0.380132, 0.387308, 0.387308, 0.162788, 0.080704, 0.080704, 0.088172, 0.059914, 0.059914, 0.408309, 0.059914, 0.059914, 0.408309]"
CC[N@@H+]1CC[C@@]2(CC1)OC[C@H](C(=O)[O-])N2C(=O)C=C(C)C,"[-0.360429, 0.011566, -0.0168, -0.023025, -0.273332, 0.404274, -0.273059, -0.025338, -0.354469, 0.048191, -0.026577, 0.674884, -0.828853, -0.755446, -0.265099, 0.592415, -0.658442, -0.393203, 0.269887, -0.384553, -0.386434, 0.12494, 0.12494, 0.12494, 0.108232, 0.108232, 0.329589, 0.113572, 0.113572, 0.12426, 0.12426, 0.12426, 0.12426, 0.113572, 0.113572, 0.079439, 0.079439, 0.10901, 0.140677, 0.123846, 0.123846, 0.123846, 0.123846, 0.123846, 0.123846]"
NS(=O)(=O)c1cc(Br)c2c(c1)S(=O)(=O)NCN2,"[-0.837645, 1.285475, -0.667965, -0.667965, -0.161599, -0.083291, 0.002952, -0.065738, 0.242947, -0.220492, -0.039744, 1.250642, -0.660321, -0.660321, -0.593748, 0.18283, -0.362891, 0.406163, 0.406163, 0.154493, 0.152011, 0.416233, 0.093063, 0.093063, 0.335683]"
CCOC(=O)C1=C(N2CCOCC2)c2ccccc2S1(=O)=O,"[-0.363404, 0.128452, -0.302128, 0.624439, -0.618321, -0.477628, 0.229748, -0.013977, -0.082078, 0.049199, -0.34965, 0.049199, -0.082078, 0.010219, -0.100811, -0.065279, -0.07266, -0.0656, -0.121497, 1.140033, -0.668766, -0.668766, 0.117872, 0.117872, 0.117872, 0.06939, 0.06939, 0.115423, 0.115423, 0.080328, 0.080328, 0.080328, 0.080328, 0.115423, 0.115423, 0.143837, 0.128743, 0.130063, 0.143311]"
OC(c1ccccc1)(c1ccccc1)c1nc[nH]n1,"[-0.603201, 0.226076, 0.022222, -0.13201, -0.095952, -0.104885, -0.095952, -0.13201, 0.022222, -0.13201, -0.095952, -0.104885, -0.095952, -0.13201, 0.248116, -0.514804, 0.165167, -0.098767, -0.385992, 0.429697, 0.106356, 0.109689, 0.107798, 0.109689, 0.106356, 0.106356, 0.109689, 0.107798, 0.109689, 0.106356, 0.155921, 0.375182]"
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,"[-0.377962, 0.133586, -0.377962, 0.116906, 0.525674, -0.603271, -0.443154, 0.291795, -0.237207, 0.047564, -0.193246, 0.047564, -0.193246, 0.047564, -0.193246, -0.237207, -0.237207, -0.21817, -0.169296, 0.006446, -0.36328, 0.600864, -0.590977, -0.336823, 0.119565, 0.119565, 0.119565, 0.119565, 0.119565, 0.119565, 0.325578, 0.085685, 0.085685, 0.049482, 0.072031, 0.072031, 0.049482, 0.072031, 0.072031, 0.049482, 0.072031, 0.072031, 0.085685, 0.085685, 0.085685, 0.085685, 0.114963, 0.114963, 0.106287, 0.106287, 0.124692, 0.124692, 0.124692]"
OC(C(c1ccccc1)C1CCCCC1)C[NH+](C)C,"[-0.599665, 0.188851, -0.119847, 0.074494, -0.140301, -0.090579, -0.111375, -0.095226, -0.145521, 0.013796, -0.156714, -0.123217, -0.117822, -0.11662, -0.154777, -0.115071, 0.083938, -0.240135, -0.251185, 0.402923, 0.048491, 0.074295, 0.114055, 0.103773, 0.106365, 0.105209, 0.109312, 0.051808, 0.072317, 0.070194, 0.066926, 0.059174, 0.058143, 0.060874, 0.063026, 0.063492, 0.068895, 0.070389, 0.12181, 0.12885, 0.324459, 0.137608, 0.142679, 0.148823, 0.147875, 0.140922, 0.154292]"
COC(=O)C(c1ccccc1)N(C(=O)OC)c1ccccc1,"[-0.130432, -0.247758, 0.575311, -0.550409, -0.050236, 0.057707, -0.13459, -0.086829, -0.097642, -0.086829, -0.13459, -0.269129, 0.694225, -0.668582, -0.273553, -0.119265, 0.172945, -0.164797, -0.08236, -0.096183, -0.08236, -0.164797, 0.116747, 0.116747, 0.116747, 0.119794, 0.115499, 0.109003, 0.109582, 0.109003, 0.115499, 0.112208, 0.112208, 0.112208, 0.124686, 0.10964, 0.106252, 0.10964, 0.124686]"
CCN(C(=O)n1nnn(CC)c1=O)C1=CCCCC1,"[-0.354678, 0.030619, -0.200753, 0.615641, -0.63591, -0.165521, -0.058082, -0.122113, -0.054203, 0.021198, -0.356301, 0.557878, -0.586061, 0.152847, -0.167011, -0.111897, -0.125067, -0.110645, -0.191901, 0.111324, 0.111324, 0.111324, 0.089473, 0.089473, 0.104682, 0.104682, 0.122769, 0.122769, 0.122769, 0.122503, 0.083811, 0.083811, 0.072265, 0.072265, 0.073478, 0.073478, 0.09488, 0.09488]"
CC(=C1CCOC1=O)c1cccc(C(C)=C2CCOC2=O)c1,"[-0.387202, 0.170885, -0.152731, -0.18357, 0.081093, -0.324914, 0.612206, -0.633053, 0.065975, -0.14753, -0.075789, -0.147232, 0.065143, 0.167823, -0.384562, -0.150701, -0.183455, 0.080877, -0.32258, 0.610109, -0.632969, -0.185706, 0.143362, 0.129346, 0.129551, 0.105768, 0.10761, 0.08579, 0.085622, 0.12255, 0.111166, 0.121451, 0.143339, 0.130826, 0.126921, 0.106418, 0.108087, 0.086252, 0.085796, 0.128025]"
Cn1cc(-c2ncc(C(=O)n3ncc(C#N)c3N)s2)cn1,"[-0.256999, 0.218634, -0.059423, -0.09807, 0.208413, -0.411389, 0.095173, -0.178331, 0.509814, -0.539694, -0.036889, -0.318161, 0.040194, -0.238317, 0.374222, -0.5901, 0.390198, -0.601506, 0.083775, -0.005464, -0.386478, 0.139778, 0.139778, 0.139778, 0.166692, 0.11799, 0.164648, 0.388619, 0.388619, 0.1545]"
OCC[NH+]1C2[NH+](C(C3=CN4C([NH+](CCO)CC4)CC3)CCC2)CC1,"[-0.625989, 0.107899, -0.106301, -0.0431, 0.201794, -0.089867, 0.075939, -0.099061, -0.057844, -0.147789, 0.210477, -0.041404, -0.093447, 0.110294, -0.640076, -0.062811, -0.047231, -0.205934, -0.150675, -0.194462, -0.112318, -0.230393, -0.068376, -0.060312, 0.448487, 0.085701, 0.06499, 0.146602, 0.12155, 0.358074, 0.151397, 0.315067, 0.125337, 0.126719, 0.09796, 0.343064, 0.130739, 0.119048, 0.062827, 0.083487, 0.456832, 0.130825, 0.134818, 0.117409, 0.076321, 0.105861, 0.114235, 0.110232, 0.094066, 0.104858, 0.108307, 0.087598, 0.094012, 0.13353, 0.133428, 0.146181, 0.147511, 0.141262, 0.152656]"
C[NH+](C)C1COCC1OC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.249979, 0.057523, -0.249979, 0.020561, -0.005525, -0.322708, -0.012466, 0.120764, -0.282066, 0.549486, -0.558773, 0.159833, -0.580526, 0.015792, -0.126855, -0.092934, -0.09866, -0.092934, -0.126855, 0.015792, -0.126855, -0.092934, -0.09866, -0.092934, -0.126855, 0.149102, 0.149102, 0.149102, 0.346465, 0.149102, 0.149102, 0.149102, 0.133143, 0.10108, 0.10108, 0.08997, 0.08997, 0.113083, 0.435574, 0.111317, 0.108921, 0.106412, 0.108921, 0.111317, 0.111317, 0.108921, 0.106412, 0.108921, 0.111317]"
Cc1csc(S(=O)Cc2ncc(-c3cccs3)o2)n1,"[-0.392819, 0.303701, -0.277819, 0.149265, 0.013498, 0.619753, -0.687015, -0.36725, 0.430346, -0.481804, -0.072518, 0.176127, -0.064637, -0.140827, -0.117186, -0.1845, 0.084767, -0.206311, -0.383054, 0.134489, 0.134489, 0.134489, 0.202403, 0.192112, 0.192112, 0.159415, 0.141701, 0.137844, 0.169228]"
CC(C)(C)OC(=O)n1c(CCO)cc2ccccc12,"[-0.426841, 0.454635, -0.437958, -0.44056, -0.332037, 0.725046, -0.601721, -0.218496, 0.198987, -0.225676, 0.145789, -0.644254, -0.308771, 0.035168, -0.144138, -0.124607, -0.10643, -0.19239, 0.135678, 0.128817, 0.128789, 0.129815, 0.128897, 0.134906, 0.122786, 0.135612, 0.123794, 0.129306, 0.103456, 0.1039, 0.049449, 0.050802, 0.440425, 0.152368, 0.117458, 0.104431, 0.104946, 0.118622]"
CC(C)C1C[NH+](C)CCc2cc(Br)[nH]c21,"[-0.37117, 0.109736, -0.37117, -0.082534, -0.067047, 0.028248, -0.242387, -0.030294, -0.162069, -0.03043, -0.328624, 0.151805, -0.116606, -0.300424, 0.08572, 0.112277, 0.112277, 0.112277, 0.052472, 0.112277, 0.112277, 0.112277, 0.085222, 0.11331, 0.11331, 0.344908, 0.142539, 0.142539, 0.142539, 0.109161, 0.109161, 0.1063, 0.1063, 0.155895, 0.329928]"
Clc1nssc1=Nc1sc(CC)nn1,"[-0.038784, 0.249162, -0.330867, 0.215566, 0.029051, 0.173127, -0.37456, 0.293101, 0.044294, 0.201718, -0.132333, -0.321759, -0.303692, -0.268411, 0.114156, 0.112062, 0.118187, 0.111658, 0.108324]"
Cn1nccc1C1Cc2ccc(Br)cc2C1,"[-0.256294, 0.191205, -0.478315, -0.002235, -0.298718, 0.101738, -0.001017, -0.18569, 0.058488, -0.130766, -0.158572, 0.109975, -0.161557, -0.202225, 0.082232, -0.187101, 0.130002, 0.130002, 0.130002, 0.128566, 0.154065, 0.077013, 0.094067, 0.094067, 0.124495, 0.127218, 0.134787, 0.097284, 0.097284]"
O=c1[nH]c(O)c(C2c3c([nH]c(=O)[nH]c3=O)OC3CCCCC23)c(=O)[nH]1,"[-0.717469, 0.742539, -0.482346, 0.501533, -0.488734, -0.332201, 0.049177, -0.337174, 0.432399, -0.471926, 0.739427, -0.7218, -0.497332, 0.582016, -0.646592, -0.274559, 0.203148, -0.187368, -0.122435, -0.115916, -0.145541, -0.079269, 0.582016, -0.646592, -0.50062, 0.408004, 0.485351, 0.075269, 0.420297, 0.396363, 0.062923, 0.087959, 0.087959, 0.074269, 0.074269, 0.069169, 0.069169, 0.075468, 0.075468, 0.07732, 0.396363]"
s1c2c(c3c1COC(C)(C)C3)C([NH2+]CCCO)NC(SC)=[NH+]2,"[0.089079, 0.121077, -0.160364, 0.050626, -0.068872, 0.051736, -0.362854, 0.393975, -0.427354, -0.436693, -0.273097, 0.265174, -0.269678, 0.00203, -0.19144, 0.134438, -0.65938, -0.34846, 0.357005, 0.047678, -0.377429, -0.294501, 0.09908, 0.076225, 0.129357, 0.121511, 0.123937, 0.13528, 0.118623, 0.128372, 0.130846, 0.114052, 0.146634, 0.362864, 0.371952, 0.119583, 0.108661, 0.099211, 0.098229, 0.057679, 0.051486, 0.452221, 0.399178, 0.174464, 0.188632, 0.166827, 0.382403]"
S1C(c2cnccc2)[NH2+]C(C(=O)n2c3c(cccc3)cc2)C1,"[-0.09546, 0.08819, -0.028687, 0.069973, -0.4236, 0.112963, -0.133359, -0.047914, -0.215929, 0.044493, 0.471085, -0.488855, -0.101835, 0.12529, 0.02623, -0.132582, -0.112939, -0.098351, -0.174174, -0.207532, -0.052584, -0.193327, 0.148306, 0.107941, 0.095459, 0.131562, 0.111231, 0.389696, 0.356455, 0.174627, 0.121045, 0.10872, 0.111548, 0.121322, 0.154339, 0.154698, 0.144979, 0.136976]"
CCCNS(=O)(=O)c1cnc(Cl)c(Br)c1,"[-0.324024, -0.093069, 0.040358, -0.55244, 1.177859, -0.62731, -0.62731, -0.149957, 0.133697, -0.357472, 0.271188, -0.088066, 0.013862, -0.047849, -0.050624, 0.102589, 0.102589, 0.102589, 0.077918, 0.077918, 0.068471, 0.068471, 0.379179, 0.132841, 0.168588]"
Cc1cc[nH+]c(C2COc3c2coc3Br)c1,"[-0.393203, 0.270356, -0.205882, 0.123482, -0.187644, 0.265825, -0.08132, 0.049098, -0.236164, 0.100242, -0.099711, 0.008077, -0.161358, 0.038867, -0.053816, -0.251023, 0.14425, 0.14425, 0.14425, 0.162316, 0.160032, 0.384378, 0.14846, 0.100685, 0.100685, 0.154947, 0.169921]"
CNc1cc(C(=O)[O-])c(Nc2ccccc2)c(F)c1N,"[-0.17205, -0.427565, 0.097098, -0.204967, -0.184619, 0.696205, -0.781303, -0.83198, 0.111335, -0.431372, 0.227089, -0.20636, -0.087085, -0.149552, -0.087085, -0.20636, 0.071053, -0.128975, 0.122081, -0.651779, 0.093079, 0.093079, 0.093079, 0.29438, 0.121864, 0.285131, 0.116671, 0.106989, 0.104309, 0.106989, 0.116671, 0.346975, 0.346975]"
s1c(NC(P([O-])([O-])=O)P([O-])([O-])=O)ncc1CCCC,"[-0.064972, 0.336096, -0.309806, -0.366361, 1.319803, -1.019759, -1.019759, -1.020714, 1.319803, -1.019759, -1.019759, -1.020714, -0.531924, -0.051893, -0.046065, -0.146251, -0.125751, -0.078349, -0.326566, 0.286369, 0.081859, 0.105686, 0.08459, 0.08459, 0.068915, 0.068915, 0.06349, 0.06349, 0.094933, 0.094933, 0.094933]"
S=C1NC(=NN=C(COc2ccccc2)C)S[C@H]1CC,"[-0.532716, 0.327699, -0.301157, 0.292346, -0.305674, -0.324915, 0.317976, -0.026508, -0.235565, 0.258726, -0.247844, -0.07138, -0.145638, -0.075543, -0.225989, -0.409513, -0.07353, -0.0386, -0.0888, -0.322971, 0.39225, 0.09748, 0.095948, 0.128992, 0.110046, 0.10525, 0.107846, 0.131191, 0.13073, 0.148384, 0.152253, 0.147462, 0.088932, 0.08591, 0.108621, 0.111344, 0.086959]"
Cn1cnnc1SC1CC(C(C)(C)C)CCC1C#N,"[-0.236561, 0.043247, 0.080491, -0.388689, -0.360476, 0.205553, -0.086077, 0.027832, -0.197059, -0.023368, 0.237704, -0.386891, -0.386426, -0.382768, -0.154154, -0.139813, -0.041319, 0.343795, -0.541415, 0.129726, 0.149626, 0.129205, 0.179175, 0.09973, 0.087413, 0.084566, 0.057627, 0.106658, 0.108854, 0.105457, 0.104431, 0.106663, 0.107844, 0.108555, 0.112695, 0.103615, 0.080793, 0.082736, 0.08737, 0.098366, 0.15529]"
N#Cc1nccnc1N1CCCC2(CC=CCC2)C1,"[-0.499054, 0.296542, 0.030095, -0.315149, 0.0155, 0.108843, -0.360673, 0.282619, -0.104413, -0.035608, -0.147568, -0.180719, 0.13151, -0.167927, -0.128106, -0.135619, -0.111921, -0.177753, -0.08769, 0.116578, 0.117454, 0.088138, 0.091737, 0.079424, 0.085832, 0.087383, 0.07642, 0.088903, 0.088898, 0.093513, 0.09272, 0.07903, 0.08519, 0.073357, 0.082098, 0.076811, 0.083604]"
O=c1cc[nH]c(NCc2cccc(F)c2Cl)c1,"[-0.777006, 0.485391, -0.352398, 0.106683, -0.306199, 0.418816, -0.404507, 0.00031, 0.043614, -0.152612, -0.063392, -0.214959, 0.241343, -0.149229, -0.020783, -0.083853, -0.474158, 0.140694, 0.130748, 0.374504, 0.341062, 0.08135, 0.08135, 0.127624, 0.121334, 0.154609, 0.149667]"
COC(=O)c1nn(-c2cccc(Cl)c2)cc1C#N,"[-0.130962, -0.244185, 0.590415, -0.564065, 0.008545, -0.281493, 0.179499, 0.159999, -0.169672, -0.045191, -0.168035, 0.178496, -0.132813, -0.245534, -0.049676, -0.058552, 0.343076, -0.501664, 0.119389, 0.119389, 0.119389, 0.125633, 0.130355, 0.140697, 0.174873, 0.202088]"
CC1CCc2c(sc3ncnc(-n4cnnc4S(C)=O)c23)C1,"[-0.367943, 0.089436, -0.154338, -0.148462, 0.01329, 0.026522, 0.018291, 0.202685, -0.425214, 0.276979, -0.456236, 0.35402, -0.082971, 0.136913, -0.311336, -0.321343, 0.129407, 0.658368, -0.475952, -0.639836, -0.118559, -0.192111, 0.106719, 0.106719, 0.106719, 0.054563, 0.082907, 0.082907, 0.086064, 0.086064, 0.108573, 0.197028, 0.185892, 0.185892, 0.185892, 0.106224, 0.106224]"
Cc1ncncc1C1[NH2+]CCC1NC(=O)OC(C)(C)C,"[-0.422302, 0.348794, -0.472075, 0.277692, -0.436254, 0.115456, -0.113929, 0.080206, -0.218784, -0.000771, -0.198838, 0.148634, -0.510997, 0.742163, -0.647919, -0.386708, 0.456465, -0.431722, -0.431722, -0.431722, 0.142656, 0.142656, 0.142656, 0.099115, 0.123766, 0.122079, 0.373304, 0.373304, 0.111214, 0.111214, 0.115566, 0.115566, 0.068943, 0.363552, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416]"
Cc1ccc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)o1,"[-0.420088, 0.331695, -0.270175, -0.146305, 0.040765, 0.527612, -0.620564, -0.373652, 0.184085, -0.207314, -0.045252, -0.24617, 0.359105, -0.558763, -0.293798, 1.307265, -0.572744, -0.622884, -0.629975, -0.2024, 0.148781, 0.142227, 0.14733, 0.165704, 0.149816, 0.134252, 0.116938, 0.149639, 0.464447, 0.158484, 0.2418, 0.228612, 0.211527]"
Clc1c(Cl)ccc([C@@]23[C@@](Cn4cccc4)(C[NH2+]CC2)C3)c1,"[-0.112283, 0.095694, 0.084446, -0.116169, -0.133505, -0.131473, 0.069247, 0.057268, 0.053686, -0.084554, 0.044074, -0.116011, -0.239699, -0.244896, -0.115988, -0.042266, -0.186956, 0.001373, -0.194871, -0.328384, -0.188128, 0.14075, 0.132148, 0.099633, 0.111402, 0.135666, 0.133539, 0.132993, 0.131185, 0.115203, 0.104296, 0.369079, 0.373554, 0.105671, 0.104997, 0.113086, 0.09471, 0.140371, 0.145854, 0.145257]"
O=S(=O)(c1c(N2CCCC2)ccc2nonc12)N1CCCC1,"[-0.657459, 1.150887, -0.643907, -0.368489, 0.254454, -0.023536, -0.031887, -0.126662, -0.126996, -0.036502, -0.150294, -0.095261, 0.14326, -0.253667, 0.063778, -0.281594, 0.160615, -0.323006, -0.011288, -0.141213, -0.138428, -0.008118, 0.096589, 0.092486, 0.083592, 0.085832, 0.085813, 0.082769, 0.090349, 0.087973, 0.159276, 0.157678, 0.086629, 0.074306, 0.081363, 0.078054, 0.077637, 0.083562, 0.065505, 0.075901]"
CC#CCN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1,"[-0.289581, -0.041208, -0.196116, 0.053262, -0.3357, 0.085799, -0.242852, -0.242852, 1.146348, -0.628216, -0.628216, -0.096148, -0.061477, -0.093454, 0.069169, 0.314787, -0.477006, -0.093454, -0.061477, 0.13934, 0.13934, 0.13934, 0.106773, 0.106773, 0.077312, 0.123573, 0.123573, 0.123573, 0.123573, 0.146909, 0.160704, 0.160704, 0.146909]"
CC(=O)N=c1sc(C(C)=O)nn1-c1cccc(C)c1,"[-0.489079, 0.704873, -0.631984, -0.556517, 0.306969, 0.049065, 0.031735, 0.565847, -0.487723, -0.502502, -0.234866, 0.075385, 0.151749, -0.181892, -0.072243, -0.16157, 0.178811, -0.374903, -0.234707, 0.159013, 0.159013, 0.159013, 0.172691, 0.172691, 0.172691, 0.130015, 0.117105, 0.117006, 0.122686, 0.122686, 0.122686, 0.136255]"
Fc1c(=O)[nH]c(=O)n([C@@H](OCCO)C(=O)NO)c1,"[-0.119188, 0.055628, 0.524163, -0.620911, -0.448076, 0.664255, -0.652216, -0.187978, 0.151373, -0.289834, 0.031341, 0.106069, -0.642979, 0.446974, -0.592123, -0.194489, -0.428297, -0.028828, 0.415153, 0.12336, 0.076489, 0.076489, 0.060393, 0.060393, 0.447877, 0.346441, 0.425894, 0.192628]"
COc1cnc(-c2cnncc2Br)o1,"[-0.132429, -0.199242, 0.383119, -0.20468, -0.377219, 0.326897, -0.02873, 0.067124, -0.250794, -0.237674, 0.033614, 0.081965, -0.057382, -0.234401, 0.121546, 0.121546, 0.121546, 0.177872, 0.139076, 0.148247]"
CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1C=Cc1ccccc1,"[-0.3726, 0.126731, -0.278614, 0.633432, -0.587389, -0.293773, 0.458585, -0.435362, -0.583065, 0.723282, -0.732198, -0.468528, 0.193845, -0.173412, -0.129802, 0.09868, -0.145401, -0.097175, -0.107934, -0.097175, -0.145401, 0.121912, 0.121912, 0.121912, 0.072251, 0.072251, 0.172174, 0.158891, 0.158891, 0.158891, 0.388364, 0.077358, 0.127351, 0.122398, 0.108938, 0.107597, 0.105653, 0.107597, 0.108938]"
S=C(n1nc(-c2ccc(NC(=S)NC)cc2)nc1N)NC,"[-0.616515, 0.382761, -0.027907, -0.432256, 0.338131, 0.008908, -0.099779, -0.17435, 0.243626, -0.398055, 0.471591, -0.798017, -0.300035, -0.1574, -0.17435, -0.099779, -0.644515, 0.547595, -0.67354, -0.240341, -0.166905, 0.116251, 0.134658, 0.370867, 0.357812, 0.10098, 0.10098, 0.10098, 0.134658, 0.116251, 0.389867, 0.389867, 0.354989, 0.114323, 0.114323, 0.114323]"
CC1COCC(C)[NH+]1CN1C(=O)C(=O)c2ccccc21,"[-0.405803, 0.11904, -0.000841, -0.32911, -0.000841, 0.11904, -0.405803, -0.100601, 0.051345, -0.185868, 0.418559, -0.476856, 0.359924, -0.434812, -0.141739, -0.03009, -0.129491, -0.011779, -0.186272, 0.172532, 0.138928, 0.138928, 0.138928, 0.123037, 0.097528, 0.097528, 0.097528, 0.097528, 0.123037, 0.138928, 0.138928, 0.138928, 0.306641, 0.152886, 0.152886, 0.135901, 0.124597, 0.131623, 0.125178]"
O=C(OCC)C1=NN[C@@]2(C(=O)N(c3cc(C)ccc3)C(=O)C2)C1,"[-0.601088, 0.575458, -0.305351, 0.129183, -0.363474, 0.047555, -0.221423, -0.237411, 0.165552, 0.488192, -0.52242, -0.241284, 0.194313, -0.244536, 0.179418, -0.375731, -0.166412, -0.070627, -0.192559, 0.598255, -0.560216, -0.366177, -0.240256, 0.073485, 0.073485, 0.119626, 0.119626, 0.119626, 0.344577, 0.134652, 0.122116, 0.122116, 0.122116, 0.118594, 0.111338, 0.134192, 0.171716, 0.171716, 0.13603, 0.13603]"
Fc1c([N+]([O-])=O)cc([N+]([O-])=O)c2c1C(C)(C)CCC2,"[-0.099959, 0.268038, -0.04324, 0.612498, -0.410793, -0.40784, -0.115223, -0.001713, 0.599889, -0.415244, -0.392795, 0.120252, -0.095881, 0.22161, -0.394161, -0.394161, -0.185684, -0.119956, -0.183609, 0.172254, 0.115773, 0.115773, 0.115773, 0.115773, 0.115773, 0.115773, 0.088342, 0.088342, 0.082986, 0.082986, 0.114213, 0.114213]"
Cc1c(N2CC(C(=O)[O-])CC2=O)c2ccccc2n1C,"[-0.383764, 0.133643, -0.046791, -0.148538, -0.032452, -0.106634, 0.711505, -0.802411, -0.851055, -0.286028, 0.55797, -0.696528, -0.072663, -0.135335, -0.135528, -0.114644, -0.193246, 0.102397, -0.017442, -0.216806, 0.133498, 0.135003, 0.142124, 0.087113, 0.082143, 0.097554, 0.124854, 0.132859, 0.108035, 0.104695, 0.103392, 0.12234, 0.111908, 0.114756, 0.134075]"
c1coc(CNc2nc3ccccc3c3nnc(C4CC4)n23)c1,"[-0.210403, 0.007307, -0.149102, 0.184923, -0.039194, -0.46261, 0.51222, -0.523763, 0.222856, -0.164295, -0.067981, -0.097032, -0.096825, -0.065063, 0.279862, -0.38894, -0.361022, 0.312073, -0.102138, -0.204852, -0.204852, -0.164058, -0.245481, 0.14673, 0.1323, 0.097464, 0.097464, 0.33634, 0.12656, 0.114556, 0.119708, 0.1168, 0.1034, 0.119522, 0.119522, 0.119522, 0.119522, 0.15896]"
Fc1ccc(C2(CC([O-])=O)C3CCC(OC)(C2)CC3)cc1,"[-0.175054, 0.286844, -0.236104, -0.10925, 0.036059, 0.124799, -0.335884, 0.740919, -0.859293, -0.815697, -0.030119, -0.139396, -0.213517, 0.295458, -0.363299, -0.12016, -0.266119, -0.206786, -0.13935, -0.104978, -0.2338, 0.143988, 0.109778, 0.114817, 0.100376, 0.061323, 0.075558, 0.0682, 0.0836, 0.084551, 0.101337, 0.081206, 0.086704, 0.089715, 0.086606, 0.083589, 0.088173, 0.074692, 0.076467, 0.109339, 0.144707]"
CCNC(=O)C(C)(C)S(=O)(=O)c1ccc(Br)cc1,"[-0.349775, 0.069113, -0.381055, 0.554921, -0.69438, -0.003469, -0.387927, -0.387927, 1.076908, -0.653883, -0.653883, -0.122076, -0.05308, -0.132394, 0.140864, -0.114579, -0.132394, -0.05308, 0.114936, 0.114936, 0.114936, 0.071463, 0.071463, 0.349467, 0.141419, 0.141419, 0.141419, 0.141419, 0.141419, 0.141419, 0.142063, 0.154127, 0.154127, 0.142063]"
C[NH+]1CC[NH+](CCC[NH+]2CN=C(NS(C)(=O)=O)NC2)CC1,"[-0.254184, 0.044751, -0.077969, -0.08366, -0.007158, -0.048891, -0.195477, -0.038023, -0.072672, 0.132354, -0.635686, 0.571181, -0.60123, 1.377335, -0.578083, -0.682442, -0.682442, -0.465304, 0.110744, -0.08366, -0.077969, 0.146245, 0.146245, 0.146245, 0.344124, 0.14826, 0.14826, 0.14826, 0.14826, 0.342475, 0.126481, 0.126481, 0.12221, 0.12221, 0.12258, 0.12258, 0.345035, 0.105542, 0.105542, 0.405956, 0.235421, 0.235421, 0.235421, 0.370862, 0.127662, 0.127662, 0.14826, 0.14826, 0.14826, 0.14826]"
[O-][N+](=O)c1c2c(c(C)cc1)C([NH+]1CC(C)OC(C)C1)C(C)(C)O2,"[-0.44603, 0.619975, -0.459398, -0.054241, 0.23402, -0.140123, 0.200146, -0.406191, -0.173984, -0.090558, 0.008909, -0.007473, -0.131929, 0.242344, -0.396299, -0.38851, 0.234747, -0.392609, -0.147123, 0.352539, -0.453437, -0.441522, -0.254226, 0.154893, 0.156336, 0.134234, 0.128518, 0.141598, 0.141264, 0.323202, 0.158579, 0.127765, 0.051868, 0.126148, 0.126669, 0.127095, 0.049825, 0.128754, 0.124932, 0.127147, 0.143679, 0.144935, 0.14179, 0.146924, 0.152827, 0.140825, 0.139463, 0.151705]"
COC(=O)C(OC1CC[NH2+]CC1)c1ccccc1,"[-0.126605, -0.246973, 0.59257, -0.586435, 0.01305, -0.347127, 0.195655, -0.230112, 0.001821, -0.199455, 0.001821, -0.230112, 0.031207, -0.132139, -0.092634, -0.098963, -0.092634, -0.132139, 0.115917, 0.115917, 0.115917, 0.101807, 0.054012, 0.110338, 0.110338, 0.106315, 0.106315, 0.37433, 0.37433, 0.106315, 0.106315, 0.110338, 0.110338, 0.113153, 0.111918, 0.110222, 0.111918, 0.113153]"
CC[C@H](C)Oc1ccccc1-c1cc(C(N)=[NH2+])c(COC)o1,"[-0.319881, -0.158085, 0.260684, -0.412956, -0.281028, 0.252587, -0.23626, -0.067056, -0.139714, -0.110797, -0.104304, 0.210225, -0.264666, -0.174629, 0.570665, -0.610809, -0.613207, 0.193209, -0.031083, -0.25162, -0.145135, -0.177089, 0.102936, 0.10694, 0.101409, 0.08247, 0.086238, 0.04849, 0.126018, 0.124436, 0.123611, 0.127077, 0.111107, 0.109532, 0.116187, 0.174661, 0.388847, 0.411921, 0.408957, 0.336437, 0.107021, 0.111266, 0.11538, 0.089193, 0.100813]"
S1(=O)(=O)[C@](/C=C\C(=O)N(OC)C)(C)[C@H](C([O-])=O)N2C(=O)C[C@@H]12,"[1.055279, -0.626766, -0.604313, 0.032635, -0.06566, -0.215206, 0.521679, -0.588505, -0.00392, -0.196245, -0.165849, -0.261128, -0.381831, -0.057753, 0.682631, -0.769357, -0.817632, -0.222391, 0.566857, -0.546262, -0.311285, -0.04156, 0.139469, 0.145477, 0.102912, 0.119774, 0.103184, 0.119953, 0.128277, 0.126974, 0.130758, 0.128759, 0.149527, 0.126183, 0.174973, 0.169152, 0.151209]"
[N@@H+]12[C@@H]([C@H]3C=C4[C@@H]([N@H+](CC)CCC4)[C@@H](C1)C3)CCCC2,"[-0.032105, 0.099643, -0.009755, -0.197344, 0.038966, 0.042101, -0.037425, 0.004952, -0.359752, -0.035717, -0.13763, -0.176301, -0.028796, -0.080208, -0.202224, -0.192975, -0.123433, -0.142891, -0.044107, 0.344163, 0.092608, 0.091324, 0.119987, 0.115133, 0.337675, 0.114463, 0.110367, 0.11984, 0.131312, 0.12789, 0.103776, 0.115141, 0.085686, 0.100068, 0.099366, 0.099691, 0.100676, 0.103102, 0.130668, 0.106912, 0.106643, 0.103923, 0.091153, 0.079195, 0.082321, 0.082157, 0.092179, 0.113708, 0.113875]"
C#CCS(=O)(=O)c1cc(OC)c(OC)cc1C(=O)[O-],"[-0.367327, 0.037651, -0.30872, 1.150993, -0.670339, -0.670339, -0.156179, -0.195511, 0.158265, -0.228239, -0.132096, 0.1858, -0.173184, -0.133037, -0.237934, -0.022945, 0.704694, -0.804426, -0.802231, 0.282002, 0.222192, 0.222192, 0.153349, 0.105688, 0.105688, 0.105688, 0.105688, 0.105688, 0.105688, 0.151243]"
O=c1cc(C(F)F)c2cn(Cc3ccccc3)nc2[nH]1,"[-0.722307, 0.598834, -0.310239, 0.039519, 0.421123, -0.222497, -0.222497, -0.132937, -0.091478, 0.217818, -0.099312, 0.07026, -0.145392, -0.093662, -0.103275, -0.093662, -0.145392, -0.499291, 0.323474, -0.37361, 0.159347, 0.083128, 0.163594, 0.116548, 0.116548, 0.11289, 0.109914, 0.108046, 0.109914, 0.11289, 0.391705]"
COC(=O)c1occc1C=C1SC(CC(=O)C(C)(C)C)=NC1=O,"[-0.126158, -0.246052, 0.564489, -0.588396, -0.01084, -0.130208, 0.089059, -0.24702, 0.063956, -0.038089, -0.100604, -0.015258, 0.356479, -0.360007, 0.498146, -0.522294, 0.155596, -0.382618, -0.382618, -0.382618, -0.528586, 0.588953, -0.545712, 0.116184, 0.116184, 0.116184, 0.154489, 0.177146, 0.155164, 0.189783, 0.189783, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498]"
C=C[C@@H]1[NH2+]CCc2c(O)c(Br)cc(Cl)c21,"[-0.289396, -0.103361, 0.114222, -0.206476, 0.00395, -0.177076, -0.017069, 0.22913, -0.500026, -0.01903, -0.081222, -0.192806, 0.094755, -0.113273, -0.051517, 0.141121, 0.148478, 0.117367, 0.120519, 0.357713, 0.371123, 0.110832, 0.116727, 0.114994, 0.112751, 0.440371, 0.157197]"
O=c1n(CC#C)c2c(c3c1cccc3)C(=O)c1c(cccc1)C2=O,"[-0.613814, 0.499896, -0.096096, -0.000735, -0.007222, -0.38006, 0.078911, -0.159784, 0.097751, -0.09398, -0.081467, -0.081777, -0.056822, -0.134516, 0.441625, -0.495632, -0.053543, -0.052966, -0.084863, -0.069208, -0.06461, -0.087323, 0.398665, -0.44217, 0.131466, 0.142637, 0.280093, 0.117861, 0.120013, 0.122647, 0.123272, 0.12837, 0.122078, 0.125877, 0.125425]"
O=C([O-])C(CO)Nc1nccc2cccc(Br)c12,"[-0.844202, 0.671701, -0.789815, -0.015801, 0.098318, -0.602726, -0.379601, 0.389543, -0.489856, 0.093105, -0.265374, 0.127069, -0.149693, -0.062294, -0.161444, 0.094968, -0.106033, -0.11443, 0.070201, 0.070278, 0.070278, 0.435575, 0.266848, 0.091876, 0.127549, 0.122304, 0.119527, 0.132134]"
n1c(/C=N/c2n[nH]c(/N=C/c3ncccc3)n2)cccc1,"[-0.422509, 0.19636, 0.143505, -0.413568, 0.471708, -0.417247, -0.146204, 0.479508, -0.427088, 0.141936, 0.195623, -0.427461, 0.115323, -0.1209, -0.028385, -0.154715, -0.621035, -0.151835, -0.028385, -0.1209, 0.115323, 0.116638, 0.387978, 0.102357, 0.101302, 0.133354, 0.129087, 0.143243, 0.143243, 0.129087, 0.133354, 0.101302]"
Oc1ccc2ccccc2c1CCC(O)c1ccccn1,"[-0.542993, 0.278302, -0.23675, -0.125844, 0.041989, -0.139532, -0.122465, -0.100835, -0.147148, 0.028939, -0.079813, -0.13549, -0.198524, 0.192648, -0.624177, 0.186328, -0.184248, -0.027049, -0.156396, 0.106422, -0.427378, 0.45611, 0.142406, 0.111817, 0.107261, 0.106544, 0.107037, 0.101209, 0.078601, 0.078601, 0.089904, 0.089904, 0.069191, 0.40553, 0.135214, 0.119143, 0.126254, 0.089288]"
Clc1ncnc2[nH]nc(I)c12,"[-0.073473, 0.353365, -0.471638, 0.307685, -0.467951, 0.363878, -0.147692, -0.272473, 0.115519, -0.017595, -0.193563, 0.113414, 0.390524]"
O=S(=O)(C=Cc1ccccc1)N[C@H]1CCC[C@@H](O)C1,"[-0.695477, 1.271544, -0.695477, -0.347612, 0.008304, 0.07212, -0.125631, -0.096757, -0.080181, -0.096757, -0.125631, -0.602579, 0.196191, -0.194539, -0.111345, -0.214101, 0.27382, -0.673789, -0.250361, 0.198325, 0.127509, 0.125046, 0.114282, 0.113368, 0.114282, 0.125046, 0.363098, 0.056182, 0.086555, 0.086555, 0.074557, 0.074557, 0.086514, 0.086514, 0.028436, 0.435264, 0.096084, 0.096084]"
Cc1ccc(-n2cccc2CC(=O)NC(C)c2cccnc2)cc1,"[-0.37628, 0.155441, -0.145478, -0.166822, 0.156675, -0.045269, -0.109707, -0.229754, -0.29142, 0.15117, -0.336809, 0.629196, -0.728659, -0.443715, 0.168232, -0.391756, 0.003357, -0.077215, -0.136958, 0.099615, -0.427358, 0.057771, -0.170964, -0.148626, 0.120241, 0.11867, 0.120182, 0.115849, 0.128125, 0.129007, 0.136124, 0.142489, 0.141164, 0.142725, 0.349827, 0.082946, 0.122796, 0.120616, 0.12227, 0.136884, 0.128852, 0.09337, 0.101099, 0.136035, 0.116065]"
O=S(=O)(C=Cc1ccccc1)NC(C1CC1)C1CC1,"[-0.672034, 1.254847, -0.672034, -0.348894, -0.006373, 0.080804, -0.132296, -0.09428, -0.083213, -0.09428, -0.132296, -0.596604, 0.160911, -0.057331, -0.236928, -0.236928, -0.057331, -0.236928, -0.236928, 0.196603, 0.135695, 0.122917, 0.112424, 0.109525, 0.112424, 0.122917, 0.352237, 0.064354, 0.086714, 0.111949, 0.111949, 0.111949, 0.111949, 0.086714, 0.111949, 0.111949, 0.111949, 0.111949]"
O=C1C[NH+]2CCc3ccccc3C2c2sccc21,"[-0.543949, 0.489266, -0.195421, -0.011412, -0.043871, -0.195859, 0.065391, -0.148109, -0.093681, -0.097751, -0.138847, -0.004398, 0.050331, -0.027629, 0.1527, -0.183697, -0.111066, -0.116739, 0.179633, 0.179633, 0.33516, 0.135444, 0.135444, 0.116354, 0.116354, 0.118562, 0.111419, 0.113987, 0.119839, 0.163703, 0.183631, 0.145581]"
COc1nccnc1N1CCC(CO)(CCc2ccccc2)CC1,"[-0.137075, -0.191422, 0.311046, -0.420303, 0.006825, 0.014261, -0.41619, 0.217909, -0.161105, -0.02332, -0.198705, 0.09611, 0.072995, -0.60394, -0.186541, -0.178212, 0.112693, -0.165891, -0.100564, -0.121529, -0.100564, -0.165891, -0.198705, -0.02332, 0.107606, 0.107606, 0.107606, 0.102325, 0.10075, 0.071642, 0.071642, 0.089038, 0.089038, 0.056544, 0.056544, 0.398934, 0.082346, 0.082346, 0.08657, 0.08657, 0.113861, 0.104829, 0.105593, 0.104829, 0.113861, 0.089038, 0.089038, 0.071642, 0.071642]"
CC1CC(NC(=O)c2cccc3nccn23)C(=O)N1c1ccccc1,"[-0.397951, 0.194473, -0.238846, 0.080115, -0.40608, 0.525229, -0.627043, 0.033263, -0.162273, -0.063713, -0.180541, 0.300106, -0.579327, 0.016839, -0.142786, 0.039507, 0.492131, -0.638079, -0.206806, 0.193688, -0.184443, -0.082794, -0.114291, -0.082794, -0.184443, 0.121809, 0.121809, 0.121809, 0.055186, 0.114516, 0.114516, 0.105654, 0.348984, 0.154509, 0.13015, 0.152967, 0.133988, 0.150464, 0.128454, 0.112176, 0.109238, 0.112176, 0.128454]"
Cn1ccnc1-c1cn(CC(c2ccccn2)[NH+]2CCOCC2)nn1,"[-0.224989, 0.064546, -0.126173, -0.034855, -0.549684, 0.224523, 0.057743, -0.109664, 0.155757, -0.130913, 0.013265, 0.177108, -0.179989, -0.012895, -0.136365, 0.106761, -0.413888, -0.019012, -0.088281, 0.039944, -0.336072, 0.037881, -0.09571, -0.175183, -0.301186, 0.101458, 0.117752, 0.142864, 0.154449, 0.127241, 0.196246, 0.163625, 0.151369, 0.129285, 0.161408, 0.124333, 0.133895, 0.103008, 0.320642, 0.125107, 0.140255, 0.082363, 0.102314, 0.10329, 0.079423, 0.144056, 0.152948]"
O=C([O-])c1ncccc1OCSc1ccccc1,"[-0.764799, 0.677516, -0.813907, 0.02007, -0.420037, 0.072447, -0.117721, -0.174977, 0.201085, -0.218038, 0.027441, -0.179421, 0.073991, -0.135482, -0.088813, -0.099187, -0.088813, -0.135482, 0.091895, 0.13205, 0.149953, 0.121668, 0.121668, 0.107998, 0.111034, 0.108826, 0.111034, 0.107998]"
s1c(N)c(C#N)c(C)c1C(=O)N1CCC(C(=O)N)CC1,"[0.031391, 0.272542, -0.584884, -0.230718, 0.375508, -0.603463, 0.135184, -0.365313, -0.230669, 0.51821, -0.674044, -0.140682, -0.028343, -0.167054, -0.111496, 0.640473, -0.726541, -0.698857, -0.167054, -0.028343, 0.395952, 0.395952, 0.132436, 0.132436, 0.132436, 0.088399, 0.088399, 0.092613, 0.092613, 0.09574, 0.387576, 0.387576, 0.092613, 0.092613, 0.088399, 0.088399]"
COC(=O)Cn1nc(-c2snnc2C)oc1=O,"[-0.131203, -0.244339, 0.627833, -0.572717, -0.213768, -0.00985, -0.354584, 0.379432, -0.16507, 0.234387, -0.194884, -0.181685, 0.262779, -0.39928, -0.261739, 0.639394, -0.569043, 0.116919, 0.116919, 0.116919, 0.180107, 0.180107, 0.147789, 0.147789, 0.147789]"
CC(Nc1nn2c(nc3cc(-c4nccs4)ccc23)[nH]1)C(=O)[O-],"[-0.377156, 0.072604, -0.408504, 0.491464, -0.525633, 0.054148, 0.44219, -0.651638, 0.16659, -0.194648, 0.010302, 0.175468, -0.442498, 0.040383, -0.220454, 0.062226, -0.141535, -0.157785, 0.069776, -0.420339, 0.687576, -0.817399, -0.784946, 0.12267, 0.128925, 0.118298, 0.085253, 0.332152, 0.137075, 0.123659, 0.179047, 0.116628, 0.134027, 0.392072]"
CN(C)S(=O)(=O)c1ccccc1-c1nc(-c2cccnc2)cs1,"[-0.223947, -0.219503, -0.219107, 1.104969, -0.629505, -0.594842, -0.139863, -0.073985, -0.072354, -0.048297, -0.108932, 0.043166, 0.16142, -0.424214, 0.18595, 0.003794, -0.075337, -0.138365, 0.097166, -0.423665, 0.077578, -0.257004, 0.105015, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.117123, 0.129715, 0.131982, 0.127224, 0.135733, 0.136635, 0.129956, 0.095812, 0.086203, 0.193867]"
[NH3+]C(Cc1ccco1)C(=O)c1ccccc1Cl,"[-0.456347, 0.100606, -0.257907, 0.213222, -0.257201, -0.210612, 0.015478, -0.174094, 0.426704, -0.471375, -0.101471, -0.088939, -0.097125, -0.057008, -0.15433, 0.133329, -0.117453, 0.396486, 0.405304, 0.398121, 0.132988, 0.15726, 0.119019, 0.160629, 0.146414, 0.122388, 0.133639, 0.119533, 0.121849, 0.140895]"
COC(O)=CC(C)=NC(=O)[C@H]1COc2ccccc2O1,"[-0.130008, -0.197429, 0.575571, -0.507917, -0.520896, 0.480313, -0.431943, -0.61482, 0.579682, -0.62004, 0.038833, 0.001317, -0.25718, 0.143342, -0.198514, -0.114574, -0.109199, -0.197014, 0.148503, -0.28197, 0.116693, 0.116693, 0.116693, 0.493204, 0.162233, 0.140078, 0.140078, 0.140078, 0.096443, 0.100632, 0.100632, 0.135997, 0.108719, 0.108719, 0.137053]"
COC(=O)Cc1cc(=O)c2c(=O)n(-c3nc(C)cc(C)n3)[nH]c2[nH]1,"[-0.129128, -0.255698, 0.673876, -0.615372, -0.388193, 0.328837, -0.383105, 0.513006, -0.676849, -0.362883, 0.534754, -0.591143, -0.142402, 0.480619, -0.506557, 0.398999, -0.415664, -0.338345, 0.39642, -0.416257, -0.519553, -0.29365, 0.392073, -0.312831, 0.113132, 0.123139, 0.110822, 0.170103, 0.201725, 0.166615, 0.143797, 0.133715, 0.14378, 0.157762, 0.143851, 0.143996, 0.133245, 0.35114, 0.392223]"
CCc1n[nH]c(=O)c(C(=O)N2CCOC3CCCCC23)c1CC,"[-0.317367, -0.138526, 0.15846, -0.217802, -0.185798, 0.519195, -0.693237, -0.231741, 0.519752, -0.619111, -0.18382, -0.079928, 0.040522, -0.36425, 0.155545, -0.185786, -0.124131, -0.121632, -0.162618, 0.073541, 0.086615, -0.117785, -0.315929, 0.101876, 0.101876, 0.101876, 0.098034, 0.098034, 0.370522, 0.103171, 0.103171, 0.080076, 0.080076, 0.04963, 0.085931, 0.085931, 0.07321, 0.07321, 0.072465, 0.072465, 0.086108, 0.086108, 0.069704, 0.090276, 0.090276, 0.110602, 0.110602, 0.110602]"
[O-]C(=O)[C@@H]1[C@@H]2[NH2+][C@H]3[C@@H]([C@]24[C@H]2[N@@H+](CC4)CCC[C@@]2(CC)C1)CCCC3,"[-0.826709, 0.708041, -0.767238, -0.181823, 0.104199, -0.262289, 0.143276, -0.082201, 0.041737, 0.010449, 0.007384, -0.048486, -0.218048, -0.042397, -0.14946, -0.189236, 0.105209, -0.138754, -0.327602, -0.199233, -0.173528, -0.112805, -0.114904, -0.188537, 0.114848, 0.112272, 0.36333, 0.316142, 0.091354, 0.083476, 0.069209, 0.329685, 0.124273, 0.12484, 0.109258, 0.125988, 0.113918, 0.111162, 0.102021, 0.09412, 0.090526, 0.08749, 0.081909, 0.08176, 0.110649, 0.100646, 0.110046, 0.096408, 0.103815, 0.073826, 0.101194, 0.072824, 0.069164, 0.075299, 0.069192, 0.099546, 0.092765]"
CC(C)(CC1[NH2+]CCc2cc(F)cc(F)c21)C(=O)[O-],"[-0.376588, 0.101329, -0.376588, -0.251921, 0.159373, -0.2294, 0.00961, -0.197428, 0.128278, -0.311538, 0.339767, -0.15787, -0.380237, 0.301795, -0.138331, -0.165143, 0.687127, -0.812178, -0.827503, 0.118975, 0.118975, 0.118975, 0.118975, 0.118975, 0.118975, 0.101196, 0.101196, 0.097428, 0.338243, 0.338243, 0.11038, 0.11038, 0.117746, 0.117746, 0.158765, 0.192272]"
Cc1cn2nc(N3CCc4c(C)cccc43)sc2n1,"[-0.380765, 0.240574, -0.232693, 0.172919, -0.416241, 0.253547, -0.112531, 0.003897, -0.163715, -0.032132, 0.124405, -0.366877, -0.18909, -0.078402, -0.21417, 0.136136, 0.013908, 0.191164, -0.591009, 0.122854, 0.125862, 0.132337, 0.169645, 0.091941, 0.08596, 0.104153, 0.105589, 0.122752, 0.118744, 0.120487, 0.109921, 0.113347, 0.117485]"
S[C@H]1[C@H](C(=O)NCC([O-])=O)[C@@H](c2ccccc2)CC1,"[-0.327657, 0.073883, -0.18051, 0.563332, -0.675798, -0.379621, -0.117453, 0.716545, -0.83288, -0.823827, -0.014973, 0.076714, -0.158746, -0.097891, -0.115949, -0.097727, -0.157731, -0.141758, -0.158108, 0.179977, 0.093568, 0.106221, 0.327705, 0.09866, 0.108465, 0.063435, 0.109038, 0.104757, 0.103223, 0.10681, 0.116898, 0.081526, 0.077671, 0.086517, 0.085682]"
O=C(NCC(O)C1CCOCC1)NCC1(Cc2ccccc2)CCC1,"[-0.773108, 0.692711, -0.443149, -0.025556, 0.196136, -0.616607, -0.037319, -0.196737, 0.079633, -0.369202, 0.079633, -0.196737, -0.471637, -0.025195, 0.142236, -0.228697, 0.118946, -0.154555, -0.100486, -0.115716, -0.100486, -0.154555, -0.200316, -0.12923, -0.200316, 0.306127, 0.080103, 0.080103, 0.045663, 0.4263, 0.063397, 0.087155, 0.087155, 0.057347, 0.057347, 0.057347, 0.057347, 0.087155, 0.087155, 0.314485, 0.071786, 0.071786, 0.090041, 0.090041, 0.108961, 0.104459, 0.102913, 0.104459, 0.108961, 0.0828, 0.0828, 0.075755, 0.075755, 0.0828, 0.0828]"
CC1CCN(C(=O)OC(C)(C)C)CC(C(=O)C[NH3+])C1,"[-0.366751, 0.084614, -0.18415, -0.019204, -0.238925, 0.693569, -0.673828, -0.34915, 0.454591, -0.433599, -0.433599, -0.433599, -0.034077, -0.112692, 0.477447, -0.494438, -0.112695, -0.432414, -0.181092, 0.10538, 0.10538, 0.10538, 0.045644, 0.08541, 0.08541, 0.081812, 0.081812, 0.125988, 0.125988, 0.125988, 0.125988, 0.125988, 0.125988, 0.125988, 0.125988, 0.125988, 0.078573, 0.078573, 0.102774, 0.161675, 0.161675, 0.403839, 0.403839, 0.403839, 0.082542, 0.082542]"
CCC(Oc1cccn2cc(C(C)C)nc12)C(=O)[O-],"[-0.314158, -0.13457, 0.056107, -0.260018, 0.177499, -0.233471, -0.131743, -0.053858, 0.088218, -0.214726, 0.191936, 0.080687, -0.359115, -0.359115, -0.619191, 0.187667, 0.685572, -0.827989, -0.79642, 0.105654, 0.105654, 0.105654, 0.083635, 0.083635, 0.071638, 0.147599, 0.132205, 0.136546, 0.160653, 0.061934, 0.10698, 0.10698, 0.10698, 0.10698, 0.10698, 0.10698]"
CC(=O)n1c(=O)[nH]c2cc(OC(F)(F)F)ccc12,"[-0.504267, 0.683129, -0.609, -0.269841, 0.674799, -0.661052, -0.422228, 0.186688, -0.288418, 0.291513, -0.391802, 0.972427, -0.260149, -0.259566, -0.25664, -0.246119, -0.133275, 0.076489, 0.177119, 0.177119, 0.177119, 0.418535, 0.181475, 0.142921, 0.143026]"
CNC(=O)c1ncn2oc3[nH]c(=O)[nH]c(=O)c3[nH][nH]c12,"[-0.154873, -0.333234, 0.533502, -0.679231, -0.08827, -0.430542, 0.079719, 0.094512, -0.127844, 0.303983, -0.443174, 0.7343, -0.701507, -0.470766, 0.571385, -0.618102, -0.153028, -0.257207, -0.300859, 0.166478, 0.103749, 0.103749, 0.103749, 0.320612, 0.177558, 0.415487, 0.407727, 0.319955, 0.322173]"
S([O-])(=O)(=O)c1n(C)c(COc2ccc(SC)cc2)nc1,"[1.295141, -0.754542, -0.761776, -0.774985, -0.145533, 0.045036, -0.235225, 0.283687, -0.024647, -0.261493, 0.264746, -0.230778, -0.104862, 0.037982, -0.158643, -0.340324, -0.104684, -0.20692, -0.530205, -0.002383, 0.128358, 0.148228, 0.126509, 0.117398, 0.117834, 0.14143, 0.115428, 0.153831, 0.135737, 0.1308, 0.118398, 0.136548, 0.139909]"
CCNc1ccnc(NCc2cn3nc(C)sc3n2)n1,"[-0.360295, 0.08006, -0.390849, 0.458371, -0.361705, 0.175495, -0.590292, 0.571871, -0.424156, -0.01376, 0.165124, -0.196152, 0.154161, -0.324115, 0.262505, -0.403992, 0.01839, 0.198064, -0.537699, -0.670433, 0.109702, 0.109702, 0.109702, 0.070176, 0.070176, 0.331814, 0.139819, 0.094849, 0.330332, 0.080959, 0.080959, 0.181772, 0.159814, 0.159814, 0.159814]"
C[NH+](C)Cc1ccc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)o1,"[-0.251216, 0.099758, -0.245175, -0.138613, 0.193699, -0.22581, -0.188903, 0.088882, 0.466135, -0.681219, -0.132397, -0.023116, -0.189357, 0.118197, -0.166789, -0.162952, 0.060145, -0.150343, -0.111346, -0.111956, -0.145567, 0.005793, -0.191891, -0.009333, -0.180735, 0.144509, 0.144509, 0.144509, 0.324179, 0.144509, 0.144509, 0.144509, 0.157144, 0.157144, 0.178518, 0.168089, 0.085874, 0.085874, 0.099608, 0.099608, 0.12386, 0.126198, 0.112257, 0.102776, 0.104223, 0.110743, 0.099608, 0.099608, 0.085874, 0.085874]"
CC(C)[NH+]1CCN(C(=O)c2cnc(N(C)C)nc2)CC1C(N)=O,"[-0.405591, 0.211999, -0.405591, -0.069804, -0.063892, -0.060664, -0.138884, 0.514649, -0.678514, -0.198828, 0.152122, -0.483566, 0.48073, -0.052448, -0.221089, -0.221089, -0.483566, 0.152122, -0.070453, -0.027787, 0.606331, -0.665016, -0.661647, 0.132572, 0.132572, 0.132572, 0.074649, 0.132572, 0.132572, 0.132572, 0.34169, 0.144159, 0.144159, 0.109963, 0.109963, 0.11731, 0.112007, 0.112007, 0.112007, 0.112007, 0.112007, 0.112007, 0.11731, 0.104883, 0.104883, 0.159108, 0.397463, 0.397463]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(N)=O,"[-0.415062, 0.269722, -0.197724, 0.413696, -0.425902, 0.688273, -0.658572, -0.293534, 0.181938, -0.169817, -0.081374, -0.096606, -0.081374, -0.169817, 0.556621, -0.601249, -0.283136, -0.189321, 0.665115, -0.677451, -0.719194, 0.150504, 0.150504, 0.150504, 0.420847, 0.137655, 0.116314, 0.114251, 0.116314, 0.137655, 0.395111, 0.395111]"
CCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)[O-],"[-0.353067, 0.045823, -0.219257, 0.515963, -0.65492, -0.139321, -0.075485, -0.118108, -0.05309, -0.187398, 0.197752, -0.212718, 0.580273, -0.627631, -0.264513, -0.193733, 0.179259, 0.626674, -0.770289, -0.765476, 0.114177, 0.114177, 0.114177, 0.082119, 0.082119, 0.115316, 0.117514, 0.117157, 0.131989, 0.13999, 0.13999, 0.110268, 0.110268]"
COc1ccc2cc(CO)c(Cl)nc2c1Br,"[-0.129237, -0.215886, 0.239614, -0.204045, -0.096798, 0.01592, -0.097069, -0.029916, 0.096522, -0.607146, 0.277125, -0.119927, -0.439184, 0.19232, -0.093043, -0.108262, 0.113026, 0.113026, 0.113026, 0.141934, 0.13235, 0.12487, 0.067374, 0.067374, 0.446029]"
CCn1cnnc1C1CCCN(c2c(C)c(C)nc3ccccc23)C1,"[-0.357915, 0.016284, -0.028792, 0.097764, -0.400515, -0.399552, 0.265111, -0.074782, -0.148697, -0.143162, -0.023429, -0.192914, 0.116352, -0.014478, -0.353962, 0.303384, -0.404096, -0.530453, 0.212014, -0.173944, -0.085182, -0.1035, -0.116113, -0.049827, -0.050638, 0.119985, 0.119985, 0.119985, 0.100831, 0.100831, 0.1687, 0.09408, 0.086098, 0.086098, 0.084311, 0.084311, 0.068335, 0.068335, 0.124082, 0.124082, 0.124082, 0.131475, 0.131475, 0.131475, 0.11285, 0.111637, 0.11081, 0.097733, 0.069728, 0.069728]"
CC(C#N)[NH+]1CCOC(c2nc(C(C)(C)C)cs2)C1,"[-0.392422, 0.110962, 0.302848, -0.450222, -0.025992, -0.098405, 0.039842, -0.318563, 0.130918, 0.139718, -0.415123, 0.180527, 0.215316, -0.375151, -0.375151, -0.375151, -0.283259, 0.067672, -0.113185, 0.15311, 0.15311, 0.15311, 0.181805, 0.342322, 0.145271, 0.145271, 0.099504, 0.099504, 0.103622, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.109535, 0.184032, 0.14417, 0.14417]"
P([O-])([O-])(=O)OC[C@H]1O[C@@H](c2c(=O)[nH]c(=O)oc2)[C@H](O)[C@@H]1O,"[1.53467, -1.016674, -1.063187, -1.054899, -0.519209, 0.045298, 0.082862, -0.316265, 0.130128, -0.232439, 0.577382, -0.518708, -0.481236, 0.747325, -0.593396, -0.231489, 0.171974, 0.136981, -0.576668, 0.137116, -0.564925, 0.056663, 0.049431, 0.073101, 0.063779, 0.374664, 0.131167, 0.047494, 0.360265, 0.05273, 0.396064]"
Clc1c2c3n(c(=S)[nH]c3cc1)C[C@H](C)[N@@H+](CC=C(C)C)C2,"[-0.107147, 0.093513, -0.030596, 0.043187, -0.069533, 0.38164, -0.724959, -0.312284, 0.155827, -0.153354, -0.158076, -0.081487, 0.143349, -0.384096, -0.036085, -0.014152, -0.24921, 0.212819, -0.386978, -0.388841, -0.088446, 0.399063, 0.153442, 0.139971, 0.104271, 0.130667, 0.12342, 0.120081, 0.136201, 0.138807, 0.330449, 0.11558, 0.125887, 0.119351, 0.120476, 0.120754, 0.118047, 0.127833, 0.123419, 0.123423, 0.129528, 0.15424]"
Ic1ccc(C2OCCO2)o1,"[-0.038062, 0.131026, -0.212684, -0.208516, 0.103224, 0.301495, -0.366557, 0.042803, 0.042803, -0.366557, -0.155349, 0.168681, 0.165682, 0.076977, 0.078759, 0.078759, 0.078759, 0.078759]"
Clc1c(F)cc(Nc2nc(N)[nH]c(=O)c2)cc1F,"[-0.077754, -0.127073, 0.284291, -0.138787, -0.348462, 0.3037, -0.394906, 0.47157, -0.675342, 0.641979, -0.697648, -0.462229, 0.614292, -0.7419, -0.505727, -0.353985, 0.280752, -0.140305, 0.164456, 0.355434, 0.408015, 0.396804, 0.39164, 0.165349, 0.185838]"
CCCCC(=O)NC(C(=O)N(C)C)S(=O)(=O)c1ccccc1,"[-0.326926, -0.071111, -0.10362, -0.282776, 0.616509, -0.634622, -0.419067, -0.108974, 0.476163, -0.635332, -0.037384, -0.247809, -0.220642, 1.052848, -0.61156, -0.625117, -0.112847, -0.07759, -0.083148, -0.054215, -0.084051, -0.078244, 0.096232, 0.098259, 0.098281, 0.064825, 0.066216, 0.068941, 0.074544, 0.1252, 0.125651, 0.33566, 0.131438, 0.135042, 0.133116, 0.117685, 0.119658, 0.119845, 0.118119, 0.130467, 0.127484, 0.123597, 0.127235, 0.13202]"
O=C(N(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O,"[-0.600252, 0.635435, -0.215463, 0.165587, -0.168806, -0.076379, -0.098009, -0.076379, -0.168806, 0.165587, -0.168806, -0.076379, -0.098009, -0.076379, -0.168806, -0.28508, 0.134965, -0.353749, 0.63183, -0.656785, -0.470738, 0.692391, -0.649795, 0.134846, 0.115258, 0.113577, 0.115258, 0.134846, 0.134846, 0.115258, 0.113577, 0.115258, 0.134846, 0.164894, 0.180017, 0.410346]"
Cc1ccc2c(c1C)OC(C)(CC[NH+]1CC[NH2+]CC1)CC2=O,"[-0.374503, 0.152169, -0.198826, -0.06448, -0.201288, 0.222103, -0.015187, -0.350458, -0.275058, 0.368688, -0.435772, -0.256787, -0.039365, -0.006514, -0.084922, -0.038596, -0.198132, -0.038596, -0.084922, -0.373941, 0.520028, -0.605116, 0.126237, 0.126237, 0.126237, 0.117177, 0.109437, 0.119521, 0.119521, 0.119521, 0.136377, 0.136377, 0.136377, 0.115562, 0.115562, 0.122086, 0.122086, 0.338028, 0.147828, 0.147828, 0.134844, 0.134844, 0.37947, 0.37947, 0.134844, 0.134844, 0.147828, 0.147828, 0.151753, 0.151753]"
O=C([O-])C1CCCN1C(=O)N1Cc2ccccc2C1,"[-0.761805, 0.669488, -0.843318, -0.001579, -0.140791, -0.13307, -0.011358, -0.230902, 0.59854, -0.706199, -0.256635, -0.053356, 0.0447, -0.147447, -0.10904, -0.10904, -0.147447, 0.0447, -0.053356, 0.078563, 0.086858, 0.086858, 0.084453, 0.084453, 0.070785, 0.070785, 0.084705, 0.084705, 0.115959, 0.107211, 0.107211, 0.115959, 0.084705, 0.084705]"
P(=O)(OCC)(OCC)/C(C#N)=C/c1n(N(C)C)ccc1,"[1.180721, -0.7228, -0.419285, 0.152185, -0.357024, -0.424958, 0.150395, -0.357407, -0.289858, 0.303636, -0.403771, -0.041531, 0.0763, 0.06845, -0.018378, -0.25052, -0.250283, -0.078742, -0.177805, -0.174069, 0.062936, 0.061498, 0.093421, 0.120433, 0.119021, 0.052343, 0.06038, 0.097799, 0.12133, 0.119195, 0.117906, 0.120234, 0.112534, 0.084939, 0.113037, 0.116231, 0.084717, 0.113148, 0.127663, 0.135976]"
Cc1sc2ncnc(SCC(=O)[O-])c2c1-c1ccccc1,"[-0.365055, 0.09029, 0.014832, 0.197905, -0.4269, 0.277103, -0.463472, 0.245834, -0.105898, -0.280044, 0.733088, -0.789356, -0.853489, -0.078418, -0.050501, 0.076637, -0.140471, -0.090582, -0.104369, -0.090582, -0.140471, 0.139938, 0.139938, 0.139938, 0.103731, 0.135546, 0.135546, 0.11449, 0.107039, 0.106225, 0.107039, 0.11449]"
S(=O)(=O)(N1[C@H](C)C=C[C@H](C)[C@@H]1CC)c1ccc(C)cc1,"[1.14592, -0.648714, -0.658548, -0.369815, 0.206343, -0.390277, -0.178187, -0.139747, 0.032584, -0.355384, 0.109729, -0.122195, -0.324526, -0.138428, -0.060601, -0.151867, 0.197392, -0.385817, -0.152769, -0.068023, 0.066468, 0.115198, 0.120649, 0.116497, 0.117782, 0.106283, 0.062858, 0.110652, 0.113439, 0.10965, 0.056501, 0.07049, 0.081867, 0.099324, 0.105715, 0.100271, 0.125967, 0.130692, 0.126335, 0.132586, 0.126233, 0.129768, 0.127704]"
Cc1nc(C(CC(=O)[O-])C(F)(F)F)sc1C,"[-0.379555, 0.214565, -0.473781, 0.184752, -0.206044, -0.292807, 0.739169, -0.846175, -0.805602, 0.763198, -0.249001, -0.249001, -0.249001, 0.008554, 0.006021, -0.34636, 0.127516, 0.127516, 0.127516, 0.14498, 0.12997, 0.12997, 0.131201, 0.131201, 0.131201]"
S(C1CCCCC1)CC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O,"[-0.264993, 0.042712, -0.153757, -0.119977, -0.125363, -0.122429, -0.161607, -0.124298, -0.176619, 0.088232, -0.200514, -0.060469, 0.160425, -0.643296, 0.12585, -0.633482, 0.148041, -0.593436, 0.074834, 0.078591, 0.081346, 0.071239, 0.070332, 0.065237, 0.070192, 0.070125, 0.071145, 0.081746, 0.076282, 0.107387, 0.097806, 0.087889, 0.111229, 0.101736, 0.374871, 0.359234, 0.114886, 0.107188, 0.063984, 0.461702, 0.06716, 0.441931, 0.06472, 0.44219]"
C=CCC(O)(CC=C)CNc1ncnc2oc(C)nc12,"[-0.356326, -0.008909, -0.233898, 0.33007, -0.611774, -0.238282, -0.005393, -0.351069, -0.064873, -0.320416, 0.384592, -0.517606, 0.294139, -0.562259, 0.379555, -0.249008, 0.495238, -0.454564, -0.481203, -0.053723, 0.136045, 0.136045, 0.088673, 0.104118, 0.104118, 0.399001, 0.104118, 0.104118, 0.088673, 0.136045, 0.136045, 0.085115, 0.085115, 0.324626, 0.094687, 0.166389, 0.166389, 0.166389]"
Nc1ncccc1Cn1c(C2CCC[NH2+]2)nc2cccnc12,"[-0.682323, 0.422391, -0.529591, 0.121848, -0.195751, -0.075757, -0.088681, -0.052989, -0.091941, 0.261529, 0.085451, -0.170638, -0.138506, 0.005324, -0.200403, -0.515837, 0.118932, -0.092627, -0.165184, 0.101232, -0.39697, 0.221272, 0.327857, 0.327857, 0.088859, 0.122955, 0.134425, 0.122456, 0.122456, 0.124321, 0.096286, 0.096286, 0.093637, 0.093637, 0.106981, 0.106981, 0.365024, 0.365024, 0.137033, 0.130893, 0.09625]"
Cc1nc2c3ccccc3n(CC[NH+]3CCOCC3)c2s1,"[-0.403645, 0.270859, -0.441236, 0.0602, -0.048777, -0.124592, -0.127643, -0.110938, -0.192231, 0.109483, -0.031951, -0.065413, -0.074214, 0.001131, -0.097633, 0.033693, -0.337634, 0.033966, -0.089041, 0.009066, -0.018835, 0.150762, 0.145303, 0.145272, 0.112931, 0.103207, 0.108097, 0.134616, 0.131458, 0.114772, 0.125539, 0.123766, 0.335526, 0.135976, 0.144753, 0.078801, 0.102962, 0.078818, 0.101014, 0.136232, 0.135582]"
CCC(C)c1ccc(-c2cc(=O)n3c(C[NH3+])nnc3[nH]2)cc1,"[-0.32306, -0.10657, 0.032446, -0.355783, 0.087397, -0.141305, -0.11521, -0.005471, 0.300541, -0.4257, 0.585924, -0.593263, -0.217499, 0.282156, -0.041589, -0.428049, -0.325433, -0.445522, 0.455067, -0.335354, -0.11521, -0.141305, 0.099754, 0.099754, 0.099754, 0.068571, 0.068571, 0.058164, 0.106255, 0.106255, 0.106255, 0.113203, 0.122268, 0.182235, 0.144316, 0.144316, 0.407123, 0.407123, 0.407123, 0.396286, 0.122268, 0.113203]"
[O-]C(=O)C[C@H]1[C@H](O)[C@]2(C)[C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)C1,"[-0.840255, 0.753332, -0.86023, -0.318652, -0.012773, 0.176233, -0.62849, 0.097091, -0.366295, -0.044779, -0.028103, -0.023298, -0.020591, 0.08983, -0.321401, 0.328931, -0.586768, -0.257228, -0.126235, -0.159828, -0.150134, -0.150919, -0.17435, -0.198071, 0.112711, 0.107106, 0.054564, 0.030884, 0.416822, 0.10511, 0.108383, 0.106151, 0.056501, 0.064057, 0.055837, 0.13813, 0.464557, 0.128961, 0.102498, 0.082831, 0.082465, 0.077107, 0.075104, 0.072203, 0.074404, 0.073349, 0.071208, 0.079697, 0.082341]"
O=C1NCCCCC1NC(=O)C12CCC(=O)N1c1ccccc1S2,"[-0.687503, 0.545426, -0.398153, 0.026827, -0.162289, -0.124423, -0.170627, 0.055927, -0.41764, 0.50908, -0.615474, 0.096629, -0.167061, -0.267287, 0.581334, -0.611385, -0.204365, 0.142193, -0.166236, -0.096753, -0.099738, -0.130249, -0.009709, -0.075746, 0.354826, 0.079318, 0.079318, 0.083353, 0.083353, 0.077441, 0.077441, 0.091429, 0.091429, 0.088755, 0.324274, 0.116532, 0.116532, 0.146486, 0.146486, 0.129852, 0.114029, 0.115137, 0.131228]"
[NH3+]Cc1c(I)ccnc1F,"[-0.430149, 0.020612, -0.121601, 0.077961, -0.022733, -0.190857, 0.16224, -0.471919, 0.423529, -0.15635, 0.39416, 0.39416, 0.39416, 0.12729, 0.12729, 0.153874, 0.118333]"
CCOC(=O)c1nnn(-c2nonc2-c2noc(C)n2)c1C,"[-0.364006, 0.12227, -0.268575, 0.611565, -0.608422, -0.0948, -0.216511, -0.082485, 0.052162, 0.215587, -0.212677, 0.109048, -0.159914, 0.059366, 0.301727, -0.273227, -0.075513, 0.519641, -0.467732, -0.523025, 0.240457, -0.412886, 0.120369, 0.120369, 0.120369, 0.076773, 0.076773, 0.179463, 0.179463, 0.179463, 0.158303, 0.158303, 0.158303]"
CCOC(=O)Cc1c(Cl)nc(N)nc1C(F)(F)F,"[-0.361567, 0.123132, -0.293867, 0.646079, -0.615517, -0.336443, -0.06308, 0.315597, -0.075106, -0.538547, 0.636351, -0.655885, -0.500523, 0.077436, 0.726715, -0.236038, -0.236038, -0.236038, 0.11806, 0.11806, 0.11806, 0.073592, 0.073592, 0.161673, 0.161673, 0.399314, 0.399314]"
S1[C@H](c2c(F)cccc2F)N([C@H]2[C@H](OC)CC2)C(=O)C1,"[-0.122709, 0.099838, -0.214568, 0.283655, -0.142115, -0.251927, -0.023589, -0.251927, 0.283655, -0.142115, -0.210725, 0.079488, 0.154604, -0.32841, -0.127, -0.214056, -0.187918, 0.555821, -0.61736, -0.292469, 0.111728, 0.151873, 0.126277, 0.151873, 0.092006, 0.052669, 0.094826, 0.094826, 0.094826, 0.096282, 0.096282, 0.093921, 0.093921, 0.159259, 0.159259]"
O=C([O-])C1(c2ccc(I)cc2)COC1,"[-0.811206, 0.695517, -0.811565, -0.075374, 0.071596, -0.131927, -0.118427, 0.058297, -0.129417, -0.122509, -0.124869, 0.040708, -0.386318, 0.038962, 0.120705, 0.127534, 0.127534, 0.120705, 0.077512, 0.077512, 0.077512, 0.077512]"
COc1nnc(NC23CC4CC(CC(C4)C2)C3)nn1,"[-0.126515, -0.23853, 0.441068, -0.274002, -0.238113, 0.449557, -0.424702, 0.290449, -0.239352, 0.049211, -0.194672, 0.049211, -0.194672, 0.049211, -0.194672, -0.239352, -0.239352, -0.238113, -0.274002, 0.113101, 0.113101, 0.113101, 0.348812, 0.08469, 0.08469, 0.050497, 0.073265, 0.073265, 0.050497, 0.073265, 0.073265, 0.050497, 0.073265, 0.073265, 0.08469, 0.08469, 0.08469, 0.08469]"
O=C1O[C@@H]2[C@@H](c3c(ccc(OC)c3)CC2)[C@@H]1c1ccccc1,"[-0.626642, 0.644878, -0.331262, 0.19381, -0.085232, 0.057703, 0.025154, -0.122416, -0.247628, 0.262788, -0.249997, -0.128178, -0.271185, -0.151286, -0.196499, -0.196959, 0.084718, -0.149477, -0.089304, -0.106484, -0.088553, -0.156514, 0.071858, 0.095444, 0.113344, 0.127511, 0.111741, 0.101358, 0.100004, 0.117945, 0.092453, 0.085162, 0.096847, 0.098671, 0.143764, 0.117981, 0.110091, 0.110181, 0.111354, 0.122859]"
Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,"[-0.405005, 0.262442, -0.294697, 0.136682, -0.222716, 1.155441, -0.634642, -0.634642, -0.290924, -0.010256, -0.141721, -0.12132, -0.141721, -0.010256, 0.202377, 0.06368, -0.347977, -0.347977, -0.48769, 0.21553, 0.054392, 0.163478, 0.163478, 0.163478, 0.079715, 0.079715, 0.085178, 0.085178, 0.071357, 0.071357, 0.085178, 0.085178, 0.079715, 0.079715, 0.060727, 0.107925, 0.107925, 0.107925, 0.107925, 0.107925, 0.107925]"
O=C1Nc2ccccc2C1(O)c1coc2ccccc2c1=O,"[-0.622614, 0.514211, -0.397124, 0.203868, -0.20033, -0.07531, -0.133254, -0.089294, -0.109641, 0.223207, -0.596357, -0.203121, 0.119095, -0.134331, 0.245707, -0.204564, -0.045538, -0.109591, -0.073614, -0.14107, 0.432753, -0.568006, 0.391765, 0.13687, 0.112242, 0.109431, 0.116508, 0.447091, 0.139092, 0.153344, 0.122153, 0.121272, 0.115152]"
Cc1cc(C(=O)N=[S@@](C)(=O)c2ccccc2)no1,"[-0.418311, 0.340678, -0.342032, 0.110142, 0.611643, -0.652833, -0.737111, 1.169295, -0.553657, -0.620526, -0.114138, -0.082074, -0.080051, -0.053215, -0.080051, -0.082074, -0.323779, -0.078091, 0.152539, 0.152539, 0.152539, 0.196457, 0.225863, 0.225863, 0.225863, 0.139356, 0.126884, 0.12204, 0.126884, 0.139356]"
COc1ccc(OC)c(C(O)CC2OCCO2)c1,"[-0.124688, -0.262983, 0.235877, -0.222714, -0.212991, 0.18762, -0.222851, -0.13193, -0.058917, 0.25598, -0.632455, -0.305833, 0.376177, -0.38201, 0.04129, 0.04129, -0.38201, -0.238843, 0.103119, 0.103119, 0.103119, 0.128871, 0.128537, 0.102969, 0.102969, 0.102969, 0.02952, 0.434297, 0.116357, 0.116357, 0.03947, 0.076144, 0.076144, 0.076144, 0.076144, 0.123741]"
O=C(OC)[C@H]1N2c3c(cccc3)[C@]3(O)[C@H]2[C@H]2[N@H+](C/C(=C/C)[C@@H]1C2)CC3,"[-0.549548, 0.560583, -0.25221, -0.12456, -0.040322, -0.208968, 0.144091, -0.094123, -0.102364, -0.13379, -0.081179, -0.19247, 0.301498, -0.640918, -0.024121, 0.085968, 0.006998, -0.091825, -0.00197, -0.084651, -0.32674, -0.02318, -0.202872, -0.039062, -0.23971, 0.122734, 0.108203, 0.109184, 0.083811, 0.116489, 0.106992, 0.112169, 0.121823, 0.439013, 0.087743, 0.11633, 0.34154, 0.124763, 0.122032, 0.103611, 0.120464, 0.109382, 0.122579, 0.095843, 0.12281, 0.116432, 0.096601, 0.119505, 0.115723, 0.119667]"
Clc1c(Oc2c(CC([O-])=O)cccc2)c(N)c(C)c(Cl)c1C,"[-0.06213, -0.004661, 0.068567, -0.232214, 0.185534, 0.027104, -0.317723, 0.756338, -0.865145, -0.8204, -0.140959, -0.124868, -0.088062, -0.213385, 0.155217, -0.681117, -0.002584, -0.357686, 0.032067, -0.108504, 0.023211, -0.357092, 0.119783, 0.116304, 0.119161, 0.106916, 0.112122, 0.132334, 0.360266, 0.333454, 0.134918, 0.118561, 0.119102, 0.114628, 0.121349, 0.119594]"
N=c1sc2c(n1CC(=O)c1ccccc1)CCCC2,"[-0.826144, 0.38423, -0.082049, -0.0704, 0.094964, -0.12677, -0.168468, 0.460548, -0.521907, -0.048672, -0.104293, -0.095504, -0.07386, -0.095504, -0.104293, -0.171095, -0.110503, -0.120037, -0.133665, 0.372221, 0.138533, 0.138533, 0.12232, 0.116968, 0.115357, 0.116968, 0.12232, 0.095441, 0.095441, 0.0764, 0.0764, 0.076157, 0.076157, 0.087104, 0.087104]"
NC(=O)c1cc2c(cc1N1CCCC1)NC(=O)CC21CC(C(=O)[O-])C1,"[-0.678682, 0.649743, -0.737024, -0.196802, -0.130491, -0.080467, 0.217325, -0.32555, 0.183267, -0.152601, -0.019265, -0.137539, -0.132026, -0.01462, -0.401579, 0.629179, -0.710911, -0.32643, 0.157218, -0.21128, -0.104564, 0.718691, -0.845516, -0.841768, -0.210388, 0.386647, 0.386647, 0.116805, 0.137677, 0.062441, 0.062441, 0.080176, 0.080176, 0.080176, 0.080176, 0.062441, 0.062441, 0.368755, 0.135991, 0.135991, 0.091311, 0.091311, 0.09786, 0.091311, 0.091311]"
O=c1c(=O)c(NCc2ccc(C#N)cc2)c1N(C(C)(C)C)C,"[-0.480621, 0.262534, 0.252736, -0.58137, 0.0531, -0.325546, -0.027394, 0.105768, -0.134113, -0.101782, 0.027858, 0.326377, -0.523901, -0.101782, -0.134113, 0.0226, -0.000241, 0.343517, -0.418876, -0.418876, -0.418876, -0.236508, 0.292519, 0.086135, 0.086135, 0.131651, 0.139246, 0.139246, 0.131651, 0.124292, 0.124292, 0.124292, 0.124292, 0.124292, 0.124292, 0.124292, 0.124292, 0.124292, 0.128101, 0.128101, 0.128101]"
COc1ccc(Cc2nnc3cc(Cl)ncn23)cc1,"[-0.128961, -0.253292, 0.257368, -0.225769, -0.129856, 0.081229, -0.254567, 0.310608, -0.327604, -0.4096, 0.33744, -0.279913, 0.308777, -0.100443, -0.425793, 0.250407, -0.102831, -0.129856, -0.225769, 0.105649, 0.105649, 0.105649, 0.130615, 0.115187, 0.137534, 0.137534, 0.207121, 0.157684, 0.115187, 0.130615]"
Cc1nc(N(C)c2ccccc2)c(C#N)c(C)c1N,"[-0.396696, 0.24622, -0.448456, 0.295006, -0.198097, -0.206469, 0.175636, -0.181849, -0.082418, -0.118604, -0.082418, -0.181849, -0.1614, 0.352316, -0.547918, 0.099239, -0.369192, 0.106678, -0.695415, 0.134403, 0.134403, 0.134403, 0.104969, 0.104969, 0.104969, 0.123785, 0.109529, 0.106319, 0.109529, 0.123785, 0.135587, 0.135587, 0.135587, 0.348932, 0.348932]"
Cc1oc(C)c(-c2nnc(NCC(C)C)s2)c1C,"[-0.394043, 0.197119, -0.232362, 0.263704, -0.406843, -0.204278, 0.179835, -0.2974, -0.452583, 0.333422, -0.336526, -0.012582, 0.106849, -0.369211, -0.365495, -0.028394, -0.022689, -0.32964, 0.133092, 0.133092, 0.133092, 0.139238, 0.139238, 0.139238, 0.35166, 0.070175, 0.070175, 0.059555, 0.10801, 0.10801, 0.10801, 0.10801, 0.10801, 0.10801, 0.118166, 0.118166, 0.118166]"
CC1CCCCC1OCCNc1cncc2nnnn12,"[-0.358769, 0.016914, -0.152651, -0.117506, -0.111533, -0.198452, 0.172013, -0.368422, 0.044876, 0.000662, -0.332676, 0.294085, -0.106101, -0.29339, -0.048225, 0.254015, -0.388808, -0.084176, -0.162069, 0.048573, 0.10454, 0.10454, 0.10454, 0.05423, 0.06887, 0.06887, 0.063227, 0.063227, 0.06679, 0.06679, 0.083211, 0.083211, 0.035674, 0.069048, 0.069048, 0.086442, 0.086442, 0.344237, 0.132542, 0.136165]"
O=C(OCC)[C](C#N)[C](N1CCCCC1)CC(=O)c1ccccc1,"[-0.63165, 0.60301, -0.295752, 0.127818, -0.36188, -0.367345, 0.367617, -0.641105, 0.301512, -0.006383, -0.041597, -0.147408, -0.122151, -0.147408, -0.041597, -0.378183, 0.5086, -0.522802, -0.056393, -0.101996, -0.095994, -0.076424, -0.095994, -0.101996, 0.066215, 0.066215, 0.116942, 0.116942, 0.116942, 0.100097, 0.100097, 0.09134, 0.09134, 0.07442, 0.07442, 0.09134, 0.09134, 0.100097, 0.100097, 0.166741, 0.166741, 0.122608, 0.116867, 0.115225, 0.116867, 0.122608]"
CC[C@H]1[N@H+](Cc2ccc(OC)cc2)CCC[C@]12CCC(=O)N2C,"[-0.338826, -0.144042, 0.037318, -0.02397, -0.09776, 0.024076, -0.112733, -0.217951, 0.267561, -0.244752, -0.128427, -0.232677, -0.111631, -0.048955, -0.127472, -0.217069, 0.171772, -0.201914, -0.264261, 0.565912, -0.693085, -0.170263, -0.211768, 0.115834, 0.115834, 0.115834, 0.098383, 0.098383, 0.113769, 0.281144, 0.134234, 0.134234, 0.122651, 0.135, 0.10711, 0.10711, 0.10711, 0.135, 0.122651, 0.115906, 0.115906, 0.097438, 0.097438, 0.103255, 0.103255, 0.110543, 0.110543, 0.133692, 0.133692, 0.118322, 0.118322, 0.118322]"
Ic1cncnc1Oc1ccccc1,"[-0.02086, -0.148999, 0.146583, -0.442265, 0.296818, -0.462829, 0.444542, -0.25895, 0.251109, -0.205223, -0.072395, -0.116341, -0.072395, -0.205223, 0.12757, 0.109074, 0.144273, 0.114961, 0.111317, 0.114961, 0.144273]"
[O-][N+](=O)c1c([C@@H]2C(=NO)CCCC2)ccc([N+]([O-])=O)c1,"[-0.404299, 0.59736, -0.37641, 0.016332, 0.091898, -0.097542, 0.220387, -0.254464, -0.452732, -0.194816, -0.110579, -0.118975, -0.144979, -0.113382, -0.074119, 0.063959, 0.594876, -0.409437, -0.410542, -0.130141, 0.105004, 0.4507, 0.096811, 0.110712, 0.074327, 0.079401, 0.075876, 0.072666, 0.089952, 0.083212, 0.14669, 0.157585, 0.164665]"
Cc1ccc(OS(=O)(=O)c2ccccc2C#N)c2c1C(C)CC2=O,"[-0.376442, 0.107168, -0.095991, -0.215827, 0.283774, -0.372535, 1.210678, -0.569636, -0.569636, -0.139366, -0.053104, -0.053443, -0.036717, -0.095554, 0.055529, 0.310412, -0.473099, -0.196402, 0.02736, 0.064123, -0.361706, -0.313857, 0.504302, -0.539551, 0.124282, 0.124282, 0.124282, 0.126521, 0.148472, 0.133022, 0.142844, 0.135058, 0.163507, 0.06985, 0.112021, 0.112021, 0.112021, 0.13567, 0.13567]"
CC1(C)OC(=O)C(C(c2ccccc2)C(C#N)C(N)=O)C(=O)O1,"[-0.478932, 0.574549, -0.478932, -0.35214, 0.644775, -0.531528, -0.325951, 0.008545, 0.056723, -0.140204, -0.095816, -0.103818, -0.095816, -0.140204, -0.193405, 0.376468, -0.552261, 0.642027, -0.682204, -0.64785, 0.644775, -0.531528, -0.35214, 0.15662, 0.15662, 0.15662, 0.15662, 0.15662, 0.15662, 0.200793, 0.097037, 0.108655, 0.107336, 0.10566, 0.107336, 0.108655, 0.187563, 0.396058, 0.396058]"
NC1=NC2(CCCCC2)N(c2ccc(Br)cc2)C(N)=N1,"[-0.752943, 0.629786, -0.75024, 0.407278, -0.215667, -0.11692, -0.122656, -0.11692, -0.215667, -0.308773, 0.180314, -0.134728, -0.130528, 0.114659, -0.14243, -0.130528, -0.134728, 0.612671, -0.687915, -0.781353, 0.362384, 0.362384, 0.089145, 0.089145, 0.065245, 0.065245, 0.069311, 0.069311, 0.065245, 0.065245, 0.089145, 0.089145, 0.138515, 0.138988, 0.138988, 0.138515, 0.380667, 0.380667]"
Cn1cc2c(n1)CNc1cccc(Br)c1-2,"[-0.262417, 0.244336, -0.136759, -0.08719, 0.146441, -0.474729, -0.005358, -0.410111, 0.212676, -0.230148, -0.070343, -0.206863, 0.078861, -0.121946, -0.069143, 0.132292, 0.132292, 0.132292, 0.141108, 0.078719, 0.078719, 0.332843, 0.129539, 0.114435, 0.120454]"
Cc1sc(Br)c2c1C(=O)NCCC2,"[-0.363201, 0.108309, 0.055915, -0.078577, -0.051812, 0.048071, -0.177966, 0.575955, -0.710481, -0.424932, 0.031137, -0.143391, -0.151842, 0.135205, 0.135205, 0.135205, 0.363974, 0.080859, 0.080859, 0.085736, 0.085736, 0.090018, 0.090018]"
CC(C)C(c1cccs1)n1c(N)cc(=O)[nH]c1=O,"[-0.370014, 0.091746, -0.36842, 0.08471, -0.023289, -0.167019, -0.119631, -0.198921, 0.065402, -0.278915, 0.482702, -0.629355, -0.557786, 0.617488, -0.741559, -0.492543, 0.664917, -0.628151, 0.097998, 0.098648, 0.108427, 0.063391, 0.107679, 0.11172, 0.109169, 0.097061, 0.135864, 0.130014, 0.162465, 0.366895, 0.405905, 0.183426, 0.389978]"
CCC(NS(=O)(=O)c1cccc(Cl)c1C#N)C(=O)OC,"[-0.328351, -0.121691, 0.036194, -0.55478, 1.191278, -0.615704, -0.600813, -0.104205, -0.079196, -0.020954, -0.126518, 0.145582, -0.074179, -0.012108, 0.293964, -0.448667, 0.592708, -0.577273, -0.2451, -0.133071, 0.108518, 0.101635, 0.111667, 0.094243, 0.09209, 0.108583, 0.371702, 0.133514, 0.146735, 0.163779, 0.11108, 0.124035, 0.115302]"
COCc1ccc(C(=O)N2CCC3(CC2)C(O)CC3(C)OC)s1,"[-0.138485, -0.2888, 0.039591, 0.007428, -0.172473, -0.115955, -0.124017, 0.51136, -0.702988, -0.140952, -0.011248, -0.19018, -0.007286, -0.19018, -0.011248, 0.23367, -0.63913, -0.334435, 0.305694, -0.43867, -0.30875, -0.126993, 0.055172, 0.096137, 0.096137, 0.096137, 0.078547, 0.078547, 0.139371, 0.14208, 0.082286, 0.082286, 0.091485, 0.091485, 0.091485, 0.091485, 0.082286, 0.082286, 0.048339, 0.431714, 0.114496, 0.114496, 0.127826, 0.127826, 0.127826, 0.091437, 0.091437, 0.091437]"
COc1c(O)ccc2c1C(c1cc(=O)cc[nH]1)[NH2+]CC2,"[-0.117434, -0.187291, 0.102691, 0.209031, -0.525708, -0.230179, -0.158593, 0.046238, -0.11694, 0.051554, 0.210332, -0.346233, 0.483044, -0.745722, -0.31504, 0.109821, -0.252007, -0.200617, 0.009688, -0.19043, 0.097358, 0.097358, 0.097358, 0.466956, 0.143873, 0.114443, 0.151367, 0.156934, 0.146092, 0.141399, 0.385289, 0.363347, 0.363347, 0.111375, 0.111375, 0.107964, 0.107964]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCCC1,"[-0.659731, 0.460866, 0.007416, -0.160016, -0.129556, -0.022308, -0.142688, 0.50964, -0.667427, -0.129672, -0.143083, -0.009575, -0.232757, 0.025635, -0.144996, 0.115575, 0.052308, -0.152533, -0.02072, -0.130179, -0.135957, -0.006645, 0.085712, 0.099571, 0.099257, 0.085275, 0.094002, 0.072394, 0.078756, 0.161862, 0.167533, 0.140021, 0.072551, 0.078777, 0.087256, 0.080037, 0.087394, 0.080922, 0.07424, 0.070841]"
CN1C(=O)C(=C2C(=O)OC(C)(C)OC2=O)c2ccccc21,"[-0.206715, -0.100708, 0.482746, -0.546216, 0.034946, -0.235097, 0.637132, -0.538456, -0.348925, 0.568334, -0.489321, -0.462677, -0.35337, 0.641431, -0.569671, -0.055807, -0.070687, -0.132442, -0.025965, -0.192266, 0.156235, 0.123396, 0.127473, 0.125396, 0.16336, 0.161966, 0.144706, 0.152799, 0.154319, 0.153211, 0.123564, 0.119441, 0.118883, 0.138984]"
COc1cc(C(C#N)N(C)C(=O)C(C)C)cc(OC)c1OC,"[-0.131393, -0.215439, 0.190166, -0.289992, 0.082325, 0.03658, 0.323014, -0.489075, -0.135006, -0.232659, 0.50815, -0.642629, 0.002369, -0.34933, -0.347193, -0.279103, 0.18788, -0.220429, -0.126905, 0.016505, -0.229944, -0.143247, 0.102951, 0.102951, 0.102951, 0.138275, 0.145128, 0.121212, 0.121212, 0.121212, 0.085769, 0.112368, 0.112368, 0.112368, 0.112368, 0.112368, 0.112368, 0.138275, 0.102951, 0.102951, 0.102951, 0.107452, 0.107452, 0.107452]"
N#Cc1nnn(-c2nccs2)c1Cc1cccs1,"[-0.445468, 0.312046, 0.015996, -0.216906, -0.106238, 0.073669, 0.210508, -0.424547, 0.0673, -0.212433, 0.137869, 0.139882, -0.227367, 0.026205, -0.184305, -0.113259, -0.188356, 0.033084, 0.139251, 0.200955, 0.160911, 0.160911, 0.143383, 0.13245, 0.16446]"
N#Cc1c(Nc2ccccc2F)sc2c1NC(=O)CC2=O,"[-0.507261, 0.348003, -0.203197, 0.205293, -0.287853, 0.104575, -0.165473, -0.099081, -0.072852, -0.219286, 0.209285, -0.140555, 0.088924, -0.277848, 0.258932, -0.391051, 0.659444, -0.637972, -0.418911, 0.509233, -0.633411, 0.354084, 0.131517, 0.120603, 0.121791, 0.157207, 0.383076, 0.201393, 0.201393]"
Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2c3ccccc3CC2C)c1,"[-0.366087, 0.130095, -0.083073, -0.194368, 0.693491, -0.735871, -0.785392, 0.351008, -0.524496, -0.254866, 1.20049, -0.63007, -0.650403, -0.35444, 0.157195, -0.204666, -0.088661, -0.135876, -0.145234, 0.035719, -0.210442, 0.210233, -0.394502, -0.101116, 0.121752, 0.121752, 0.121752, 0.12411, 0.398453, 0.112206, 0.107426, 0.106229, 0.1198, 0.108329, 0.108329, 0.054491, 0.119052, 0.119052, 0.119052, 0.119547]"
CCCc1nnc2n1C(c1ccc(C(=O)[O-])cc1)CC(=O)N2,"[-0.329012, -0.064561, -0.212431, 0.315646, -0.413066, -0.463384, 0.442818, -0.178378, 0.122808, 0.033612, -0.13613, -0.091672, -0.060797, 0.699822, -0.825993, -0.82856, -0.091672, -0.13613, -0.33954, 0.637976, -0.643958, -0.435991, 0.102167, 0.102167, 0.102167, 0.077212, 0.077212, 0.112517, 0.112517, 0.103911, 0.118921, 0.112709, 0.112709, 0.118921, 0.168974, 0.168974, 0.407512]"
Cc1ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1C,"[-0.377334, 0.130753, -0.132859, -0.086598, -0.110129, 1.303632, -0.788425, -0.788425, -0.755748, -0.158012, 1.296873, -0.773784, -0.773784, -0.751892, 0.117436, -0.370083, 0.127367, 0.127367, 0.127367, 0.130052, 0.127994, 0.126079, 0.126079, 0.126079]"
O=C(NO)C1(C(=O)NCc2ccccc2)Cc2c(cccc2)C1,"[-0.629498, 0.513058, -0.227066, -0.453368, -0.075488, 0.554583, -0.664773, -0.397304, -0.003793, 0.072107, -0.148889, -0.094583, -0.10759, -0.098125, -0.144999, -0.202286, 0.06122, 0.059956, -0.147955, -0.109484, -0.108702, -0.150773, -0.209093, 0.32755, 0.440202, 0.329036, 0.081284, 0.079448, 0.113576, 0.107689, 0.108026, 0.109231, 0.11474, 0.118057, 0.114392, 0.116576, 0.106459, 0.104325, 0.117334, 0.109683, 0.115236]"
FC(F)(Br)C1=NCCN1c1ccccc1,"[-0.177835, 0.51134, -0.177835, -0.161981, 0.193794, -0.482489, 0.018594, -0.037044, -0.185521, 0.161387, -0.174959, -0.078669, -0.105482, -0.078669, -0.174959, 0.09297, 0.09297, 0.091241, 0.091241, 0.125663, 0.110374, 0.10983, 0.110374, 0.125663]"
[S+](O)(NCc1occc1)C12CC3CC(C1)CC(C2)C3,"[0.690794, -0.53621, -0.446499, -0.033299, 0.196511, -0.184535, 0.018856, -0.204489, -0.250823, 0.084756, -0.224898, 0.053691, -0.197514, 0.052558, -0.219475, -0.199528, 0.054357, -0.228606, -0.198966, 0.498634, 0.345232, 0.114797, 0.103022, 0.12798, 0.150182, 0.158684, 0.097806, 0.099572, 0.064746, 0.07993, 0.080976, 0.065674, 0.107353, 0.09925, 0.081367, 0.079843, 0.064761, 0.093272, 0.099259, 0.081404, 0.079573]"
CC[NH+]1CCN(C(=O)CC(=O)OC)C(C(=O)N2CCOCC2)C1,"[-0.367854, 0.010328, 0.030611, -0.078447, -0.072914, -0.212732, 0.565818, -0.564087, -0.450871, 0.680209, -0.618449, -0.24877, -0.128315, -0.023685, 0.495026, -0.666287, -0.13455, -0.080207, 0.041414, -0.347142, 0.039148, -0.067488, -0.094639, 0.128411, 0.128411, 0.128411, 0.108252, 0.108252, 0.337528, 0.131443, 0.131443, 0.130159, 0.130159, 0.193459, 0.193459, 0.115077, 0.115077, 0.115077, 0.14127, 0.09915, 0.09915, 0.078528, 0.078528, 0.078528, 0.078528, 0.09915, 0.09915, 0.123644, 0.123644]"
[NH3+]CC1(c2ccc(F)c(Cl)c2)NC(=O)NC1=O,"[-0.417122, -0.037191, 0.091176, 0.016729, -0.10665, -0.197461, 0.23873, -0.144535, 0.037236, -0.096905, -0.176656, -0.507449, 0.743508, -0.677889, -0.50162, 0.55671, -0.548912, 0.394812, 0.394812, 0.394812, 0.138732, 0.138732, 0.125444, 0.164045, 0.159836, 0.383742, 0.433335]"
Cc1cccc(Cl)c1-c1nnc(C2CCC[NH2+]C2)o1,"[-0.383813, 0.17611, -0.168488, -0.04366, -0.175134, 0.140165, -0.109885, -0.145674, 0.372927, -0.344122, -0.359817, 0.387723, -0.095978, -0.145568, -0.151955, -0.003093, -0.190902, -0.015396, -0.226774, 0.130433, 0.130433, 0.130433, 0.124577, 0.123969, 0.142049, 0.138847, 0.089697, 0.089697, 0.099652, 0.099652, 0.10519, 0.10519, 0.375155, 0.375155, 0.111603, 0.111603]"
Fc1c2onc(C(NC(=O)[C@H]3[C@H]4[C@@H]3C[NH2+]C4)(C)C)c2ccc1,"[-0.135985, 0.211555, 0.083675, -0.070046, -0.255169, 0.112778, 0.339659, -0.458267, 0.598886, -0.654362, -0.230629, -0.073443, -0.072069, -0.010391, -0.207951, -0.01046, -0.412148, -0.412006, -0.049834, -0.122396, -0.073685, -0.209217, 0.326616, 0.155874, 0.111995, 0.121843, 0.113577, 0.111289, 0.379635, 0.380798, 0.112657, 0.111009, 0.129493, 0.128125, 0.130089, 0.128134, 0.130668, 0.128807, 0.12748, 0.120849, 0.162568]"
s1c(/C=N/n2c(N)nc(-c3ccccc3)c2)c(C)cc1,"[0.048728, -0.102007, 0.05659, -0.246126, 0.081946, 0.481312, -0.712246, -0.655534, 0.143101, 0.046141, -0.134707, -0.100456, -0.109002, -0.100456, -0.134707, -0.239218, 0.131659, -0.363488, -0.184608, -0.166145, 0.129323, 0.373713, 0.373713, 0.104689, 0.108542, 0.102467, 0.108542, 0.104689, 0.170933, 0.125848, 0.125848, 0.125848, 0.137374, 0.167698]"
CCn1ccnc1NC1(C(=O)[O-])CCC(C)CC1,"[-0.353121, 0.029788, -0.041077, -0.137685, -0.05109, -0.576859, 0.42096, -0.550883, 0.144586, 0.659031, -0.789172, -0.809548, -0.182784, -0.151845, 0.086654, -0.370454, -0.151845, -0.182784, 0.115917, 0.115917, 0.115917, 0.081243, 0.081243, 0.142017, 0.123603, 0.284014, 0.080904, 0.080904, 0.070722, 0.070722, 0.039458, 0.100763, 0.100763, 0.100763, 0.070722, 0.070722, 0.080904, 0.080904]"
CC(OC(=O)C1(c2ccccc2F)CC1)c1ccccn1,"[-0.385625, 0.18798, -0.295688, 0.610273, -0.601228, -0.012554, -0.067159, -0.109913, -0.118467, -0.061159, -0.231333, 0.256501, -0.157434, -0.229988, -0.218044, 0.196197, -0.166745, -0.018947, -0.151739, 0.110336, -0.448882, 0.130443, 0.130443, 0.130443, 0.063073, 0.120801, 0.11178, 0.112927, 0.147552, 0.131231, 0.131231, 0.131231, 0.131231, 0.10269, 0.117672, 0.129485, 0.091383]"
Oc1c(O)cc(C=[NH+]N=C(N)c2ccncc2)c(O)c1,"[-0.473313, 0.295254, 0.197343, -0.525867, -0.226466, -0.115641, 0.133868, -0.040116, -0.306852, 0.411222, -0.744131, 0.027028, -0.157041, 0.109119, -0.416124, 0.108017, -0.149342, 0.361156, -0.503974, -0.396372, 0.479247, 0.446382, 0.15729, 0.154353, 0.297431, 0.367308, 0.365923, 0.142234, 0.098053, 0.098783, 0.124281, 0.475845, 0.205102]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CCC3)n2)cc1,"[-0.524514, 0.323452, 0.028255, -0.099153, -0.122071, 0.06648, 0.178379, -0.241648, 0.102554, 0.180755, -0.208157, 0.347706, -0.483419, 0.494567, -0.478559, -0.107536, -0.141167, -0.126759, -0.141167, -0.403904, -0.122071, -0.099153, 0.138975, 0.128606, 0.199168, 0.23225, 0.108787, 0.086122, 0.086122, 0.078637, 0.078637, 0.086122, 0.086122, 0.128606, 0.138975]"
[O-]C(=O)C1(C)C2(O)C(C([O-])=O)C(C)CC(OC(=O)C)C2C(C)(C)C1,"[-0.852637, 0.686717, -0.787958, -0.022042, -0.359219, 0.301368, -0.598722, -0.249151, 0.721644, -0.774921, -0.8367, 0.100136, -0.367476, -0.234501, 0.204514, -0.315163, 0.723657, -0.658392, -0.508738, -0.175654, 0.225845, -0.382987, -0.389288, -0.212812, 0.113814, 0.104755, 0.11461, 0.354518, 0.096893, 0.052758, 0.104766, 0.109032, 0.108159, 0.096168, 0.089704, 0.048395, 0.169227, 0.170845, 0.153076, 0.082841, 0.112299, 0.10215, 0.103319, 0.107482, 0.102378, 0.105702, 0.085488, 0.074103]"
COCC(C)(O)CNC(=O)C1CC(=O)N(c2ccccc2)C1,"[-0.13478, -0.271402, -0.044494, 0.339939, -0.435279, -0.634636, -0.056884, -0.385885, 0.5648, -0.662444, -0.099705, -0.288375, 0.554579, -0.651702, -0.155153, 0.186915, -0.190566, -0.08284, -0.120452, -0.08284, -0.190566, -0.039537, 0.094493, 0.094493, 0.094493, 0.076503, 0.076503, 0.123597, 0.123597, 0.123597, 0.412353, 0.087931, 0.087931, 0.334309, 0.117906, 0.134619, 0.134619, 0.123316, 0.111403, 0.108088, 0.111403, 0.123316, 0.09342, 0.09342]"
CNC1=Nc2ccc(N3CCC(C)CC3)cc2S(=O)(=O)N1,"[-0.159508, -0.388151, 0.560632, -0.640273, 0.253534, -0.156187, -0.150587, 0.165925, -0.211958, -0.015567, -0.1827, 0.09451, -0.365315, -0.179308, -0.026267, -0.177427, -0.220064, 1.285371, -0.649421, -0.665076, -0.570471, 0.097951, 0.097951, 0.097951, 0.365863, 0.127994, 0.127251, 0.063492, 0.063492, 0.082308, 0.082308, 0.043014, 0.101637, 0.101637, 0.101637, 0.082308, 0.082308, 0.063492, 0.063492, 0.135639, 0.416587]"
[n+]1(C=C)ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1,"[0.133892, -0.013568, -0.314924, 0.051177, -0.146418, 0.132348, 0.12511, -0.150037, 0.048406, 0.120495, -0.119641, 0.066801, -0.148231, -0.089362, -0.099095, -0.088151, -0.149219, 0.059789, -0.145855, -0.155362, 0.044988, 0.164207, 0.179699, 0.186476, 0.18047, 0.179534, 0.180847, 0.186332, 0.141157, 0.149716, 0.116731, 0.111291, 0.108522, 0.110256, 0.119648, 0.16579, 0.179569, 0.187047, 0.189566]"
Oc1ccc([C@@H]2C[C@@H]3[C@@](C)([C@](O)(C#C)CC3)CC2)cc1,"[-0.585804, 0.322782, -0.236865, -0.126394, 0.040957, -0.003178, -0.181782, -0.005752, 0.089659, -0.371193, 0.330111, -0.629023, -0.079325, -0.37396, -0.22032, -0.151393, -0.166218, -0.151332, -0.135156, -0.251532, 0.466714, 0.127603, 0.105036, 0.055738, 0.078093, 0.073967, 0.053899, 0.103356, 0.113739, 0.104156, 0.43856, 0.274472, 0.101044, 0.089144, 0.079226, 0.07529, 0.077687, 0.07589, 0.076352, 0.073819, 0.108776, 0.133159]"
CC1=C(c2ccccc2)C1C(=O)NCc1cnc2c(C)cccn12,"[-0.345541, 0.117908, -0.0529, 0.084844, -0.135306, -0.095201, -0.097221, -0.100024, -0.134111, -0.267355, 0.602214, -0.728189, -0.418435, -0.026879, 0.040369, -0.042526, -0.567839, 0.236789, 0.075367, -0.357601, -0.146971, -0.152212, -0.013585, 0.019798, 0.136263, 0.133607, 0.138487, 0.115091, 0.108957, 0.109947, 0.11105, 0.118402, 0.099411, 0.338944, 0.100389, 0.090677, 0.138652, 0.124861, 0.119489, 0.128406, 0.128639, 0.136076, 0.127257]"
Cc1ccc(NC(=O)C2C=C(O)[NH+]=C(N3CCOCC3)N2)cc1Cl,"[-0.367882, 0.081813, -0.128974, -0.209007, 0.257212, -0.404202, 0.521757, -0.577707, 0.11378, -0.460928, 0.465915, -0.534431, -0.444783, 0.491998, -0.149415, -0.087626, 0.037824, -0.337698, 0.037824, -0.087626, -0.399797, -0.269078, 0.106422, -0.130003, 0.120777, 0.120777, 0.120777, 0.1208, 0.13995, 0.356293, 0.120911, 0.184064, 0.480992, 0.394855, 0.122899, 0.122899, 0.083795, 0.083795, 0.083795, 0.083795, 0.122899, 0.122899, 0.354882, 0.132759]"
O=C1OCc2c1ccc(Br)c2Br,"[-0.607903, 0.603749, -0.291253, 0.008793, 0.046141, -0.108353, -0.040545, -0.126166, 0.092136, -0.079792, 0.014322, -0.063373, 0.127864, 0.127864, 0.142066, 0.15445]"
Clc1c([C@]2(CC)O[C@@H]([C@H]3[NH2+]CCCC3)CO2)cccc1,"[-0.132059, 0.128494, -0.087196, 0.423152, -0.188561, -0.314565, -0.359218, 0.116539, 0.099806, -0.215444, 0.010237, -0.161396, -0.1236, -0.185864, -0.006711, -0.348096, -0.101446, -0.104876, -0.072217, -0.168811, 0.100039, 0.099973, 0.11126, 0.099861, 0.100937, 0.073282, 0.099446, 0.356187, 0.358607, 0.100781, 0.103997, 0.097577, 0.087314, 0.077176, 0.075412, 0.100251, 0.092161, 0.070912, 0.109951, 0.118776, 0.111935, 0.116324, 0.129673]"
CC1CCC2C(C1)c1c([nH]c(=O)n(-c3ccccc3)c1=O)OC2(C)C,"[-0.363697, 0.085877, -0.161523, -0.14066, -0.095764, 0.035202, -0.201536, -0.338596, 0.43694, -0.451685, 0.686874, -0.678388, -0.286714, 0.184771, -0.170954, -0.08482, -0.09927, -0.08482, -0.170954, 0.540194, -0.621204, -0.284881, 0.369244, -0.427995, -0.427995, 0.101746, 0.101746, 0.101746, 0.046476, 0.07276, 0.07276, 0.078354, 0.078354, 0.075619, 0.067472, 0.077827, 0.077827, 0.405347, 0.133917, 0.11346, 0.110762, 0.11346, 0.133917, 0.131467, 0.131467, 0.131467, 0.131467, 0.131467, 0.131467]"
CC(C)([NH3+])c1nc2ccc(F)c(F)c2n1CC#N,"[-0.438062, 0.325428, -0.440205, -0.476982, 0.230435, -0.484115, 0.153463, -0.141334, -0.209776, 0.17248, -0.135901, 0.099686, -0.116485, -0.011279, -0.04811, -0.097355, 0.34079, -0.481909, 0.159315, 0.141583, 0.150324, 0.155163, 0.146876, 0.142692, 0.402954, 0.402529, 0.390794, 0.139065, 0.159337, 0.17771, 0.19089]"
CN(C)c1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl,"[-0.234591, 0.024249, -0.234591, 0.143934, -0.050601, -0.229488, 0.068821, -0.200551, 0.45634, -0.507577, 0.161464, -0.381937, -0.381937, -0.381937, 0.41192, -0.677869, -0.13036, -0.072498, 0.119315, 0.119315, 0.119315, 0.119315, 0.119315, 0.119315, 0.136074, 0.146749, 0.146749, 0.119083, 0.119083, 0.119083, 0.119083, 0.119083, 0.119083, 0.119083, 0.119083, 0.119083]"
CCS(=O)(=O)N1C(C(N)=O)CC2CCCCC12,"[-0.295933, -0.270556, 1.204495, -0.660372, -0.658836, -0.352678, 0.029173, 0.595132, -0.696231, -0.676448, -0.191087, 0.000436, -0.152062, -0.123751, -0.116931, -0.183708, 0.114625, 0.1131, 0.133574, 0.11184, 0.162469, 0.149836, 0.090086, 0.387308, 0.386353, 0.086016, 0.106334, 0.063447, 0.075509, 0.078459, 0.066356, 0.069484, 0.068186, 0.065988, 0.080916, 0.081404, 0.058069]"
O1c2c(cc3c4c2-c2c(cc(OC)cc2)[C@H](OC)[C@H]4[N@H+](C)CC3)OC1,"[-0.239988, 0.097528, 0.171955, -0.2649, 0.074586, -0.076389, -0.055971, 0.012917, 0.020684, -0.253939, 0.267865, -0.2402, -0.130374, -0.233546, -0.105637, 0.110751, -0.301283, -0.128061, 0.033224, 0.007622, -0.252626, -0.034165, -0.193274, -0.271679, 0.228602, 0.15052, 0.134221, 0.103494, 0.114144, 0.103734, 0.134014, 0.114057, 0.082181, 0.085318, 0.105695, 0.097559, 0.104705, 0.341441, 0.146084, 0.146692, 0.150665, 0.116231, 0.119445, 0.127286, 0.107847, 0.086551, 0.084415]"
N#CC1([NH2+]CC(F)(F)F)CCc2ccccc2C1,"[-0.404644, 0.266089, 0.241819, -0.212794, -0.248659, 0.781606, -0.245303, -0.245303, -0.245303, -0.224357, -0.157096, 0.046844, -0.153641, -0.101452, -0.105975, -0.150871, 0.059516, -0.262174, 0.37043, 0.37043, 0.196548, 0.196548, 0.141317, 0.141317, 0.101686, 0.101686, 0.113636, 0.106756, 0.106756, 0.116128, 0.149232, 0.149232]"
CSc1nc(N)nc2sc(C(C)=O)c(N)c12,"[-0.348297, -0.019639, 0.254755, -0.520661, 0.631962, -0.654873, -0.579056, 0.245484, -0.003456, -0.306924, 0.512783, -0.456797, -0.645596, 0.330658, -0.582428, -0.221495, 0.150827, 0.150827, 0.150827, 0.392355, 0.392355, 0.143793, 0.143793, 0.143793, 0.347505, 0.347505]"
Nc1n[nH]cc1S(=O)(=O)NC1CC[NH+]2CCCC12,"[-0.699878, 0.419904, -0.48213, -0.057878, 0.04637, -0.382063, 1.248226, -0.661604, -0.661604, -0.595484, 0.152639, -0.212076, -0.036704, -0.032393, -0.042344, -0.13978, -0.183835, 0.076199, 0.371601, 0.371601, 0.372027, 0.167452, 0.352778, 0.084702, 0.105154, 0.105154, 0.115811, 0.115811, 0.340867, 0.114234, 0.114234, 0.091264, 0.091264, 0.101375, 0.101375, 0.127726]"
COc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1,"[-0.112125, -0.212172, 0.495022, -0.621137, 0.652068, -0.691094, -0.669237, 0.537137, -0.648591, -0.492581, 1.130773, -0.668285, -0.668285, -0.115298, -0.077549, -0.084913, -0.062294, -0.084913, -0.077549, 0.107819, 0.107819, 0.107819, 0.393954, 0.393954, 0.375381, 0.375381, 0.123338, 0.123411, 0.115402, 0.123411, 0.123338]"
O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,"[-0.637208, 0.649589, -0.316603, 0.049785, 0.01074, -0.135847, -0.097691, -0.079722, -0.158611, 0.09697, -0.11407, -0.263908, 0.237327, -0.016583, -0.343126, 0.585807, -0.631735, -0.389222, 0.144497, 0.15405, 0.096385, 0.12225, 0.112614, 0.114335, 0.132505, 0.13979, 0.135736, 0.401948]"
O=C1C=C(OC)[C@@H](O)C[C@H]1[C@@H](c1ccccc1)C=C,"[-0.579196, 0.500644, -0.428497, 0.280067, -0.19128, -0.133305, 0.177071, -0.636272, -0.216686, -0.112907, -0.025761, 0.076699, -0.159922, -0.098435, -0.116802, -0.098435, -0.159922, -0.047555, -0.3481, 0.154279, 0.117729, 0.117729, 0.117729, 0.069884, 0.44983, 0.099583, 0.099583, 0.100054, 0.076817, 0.111046, 0.106202, 0.10513, 0.106202, 0.111046, 0.099958, 0.137899, 0.137899]"
O=C(Nc1nncs1)c1c(O)n(C2CC2)c2c(c1=O)CCCC2,"[-0.627284, 0.630074, -0.408749, 0.341536, -0.365023, -0.262749, 0.000741, 0.041492, -0.397274, 0.476664, -0.491938, -0.145551, 0.068121, -0.244505, -0.244505, 0.192767, -0.134673, 0.41426, -0.605933, -0.132905, -0.127336, -0.112997, -0.195745, 0.319969, 0.190259, 0.466226, 0.111126, 0.138078, 0.138078, 0.138078, 0.138078, 0.082024, 0.082024, 0.077067, 0.077067, 0.079346, 0.079346, 0.107373, 0.107373]"
NC(=O)c1cccc(OC2CC2)c1Br,"[-0.670817, 0.630757, -0.718758, -0.077602, -0.112366, -0.068015, -0.17913, 0.216097, -0.301262, 0.169833, -0.271103, -0.271103, -0.012043, -0.085265, 0.383839, 0.383839, 0.123587, 0.123784, 0.147284, 0.077272, 0.127794, 0.127794, 0.127794, 0.127794]"
COCC(C)(C#N)NC(=O)CC(C)c1ccc(F)cc1F,"[-0.133, -0.270815, -0.015639, 0.272628, -0.413711, 0.308498, -0.528072, -0.477916, 0.618092, -0.605833, -0.305383, 0.08064, -0.361172, -0.07401, -0.080532, -0.260403, 0.323332, -0.166597, -0.370587, 0.270052, -0.153227, 0.097476, 0.097476, 0.097476, 0.093732, 0.093732, 0.136799, 0.136799, 0.136799, 0.362171, 0.129485, 0.129485, 0.057251, 0.10751, 0.10751, 0.10751, 0.118096, 0.149792, 0.184558]"
CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)[O-])cc21,"[-0.21861, -0.113251, 0.487547, -0.620792, -0.066715, -0.08864, -0.078662, -0.068882, -0.095895, -0.058461, 0.575878, -0.656502, -0.117052, -0.086999, -0.0887, -0.029712, 0.692283, -0.812191, -0.815337, -0.160056, 0.145262, 0.128364, 0.128364, 0.128364, 0.132481, 0.125062, 0.126556, 0.127501, 0.12783, 0.122946, 0.128016]"
CC#CCCNC(=O)C1CCc2nc(C)nc(C(F)(F)F)c2C1,"[-0.276874, -0.093479, -0.185093, -0.102043, 0.047748, -0.408034, 0.571417, -0.683077, -0.106779, -0.13, -0.206392, 0.298812, -0.497907, 0.50556, -0.443865, -0.452187, 0.046556, 0.729944, -0.235305, -0.240445, -0.247488, -0.001469, -0.180142, 0.135458, 0.13599, 0.135732, 0.109602, 0.114072, 0.076148, 0.074078, 0.348789, 0.102689, 0.093143, 0.087489, 0.117571, 0.114398, 0.1446, 0.152767, 0.143331, 0.104585, 0.100101]"
O=C([O-])CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)[O-])cc1,"[-0.833539, 0.751281, -0.861505, -0.268953, -0.155242, 0.148498, -0.288154, -0.252153, 0.085719, -0.027162, -0.173128, -0.125244, -0.213406, 0.054249, -0.102853, 0.164175, -0.150057, -0.107713, -0.047417, 0.709777, -0.823107, -0.82391, -0.104662, -0.153704, 0.111483, 0.103736, 0.083309, 0.093553, 0.142759, 0.138111, 0.129916, 0.127672, 0.158205, 0.133286, 0.122365, 0.11934, 0.134476]"
N#CCc1ccc(OC(=O)c2cccnc2C(F)(F)F)cc1,"[-0.571501, 0.400897, -0.232933, 0.103064, -0.130685, -0.190014, 0.253736, -0.275335, 0.599934, -0.546264, -0.095943, -0.024779, -0.115481, 0.134039, -0.352067, 0.048591, 0.741968, -0.244803, -0.244803, -0.244803, -0.190014, -0.130685, 0.170507, 0.170507, 0.126704, 0.148685, 0.154485, 0.14867, 0.112933, 0.148685, 0.126704]"
N#CCCCOc1cccnc1NS(=O)(=O)c1cncc(F)c1,"[-0.578366, 0.400838, -0.186518, -0.160722, 0.067038, -0.244656, 0.120672, -0.161197, -0.157998, 0.071215, -0.395802, 0.302425, -0.546836, 1.230376, -0.619121, -0.619121, -0.135033, 0.098436, -0.336859, 0.007523, 0.262407, -0.143137, -0.134281, 0.156282, 0.156282, 0.099096, 0.099096, 0.080239, 0.080239, 0.14649, 0.126308, 0.091525, 0.385411, 0.119426, 0.146629, 0.171697]"
Cc1nc(C([NH3+])c2ccccc2F)n2ccccc12,"[-0.378558, 0.170699, -0.513645, 0.176114, 0.099484, -0.445942, -0.105798, -0.104036, -0.111912, -0.052534, -0.225702, 0.262749, -0.153899, 0.010403, -0.018993, -0.144801, -0.097107, -0.14135, 0.039245, 0.128729, 0.122373, 0.128382, 0.135047, 0.389177, 0.403471, 0.403568, 0.120651, 0.117, 0.116286, 0.150001, 0.131076, 0.135176, 0.11993, 0.134716]"
O=C(OC1(C(C[NH+](C)C)C)C(c2ccccc2)CCCC1)C,"[-0.603923, 0.711788, -0.331289, 0.270939, -0.04583, -0.084463, 0.078136, -0.239737, -0.251885, -0.369985, -0.097559, 0.07925, -0.144916, -0.093485, -0.112679, -0.102233, -0.145945, -0.140315, -0.122847, -0.122607, -0.218042, -0.512395, 0.083066, 0.111722, 0.115338, 0.319243, 0.145471, 0.148567, 0.139318, 0.154248, 0.142206, 0.149287, 0.127784, 0.121053, 0.121731, 0.079912, 0.101041, 0.105, 0.105421, 0.104544, 0.110409, 0.075454, 0.080507, 0.064204, 0.068453, 0.065884, 0.075842, 0.097535, 0.100519, 0.160464, 0.171755, 0.154047]"
N#CC1CCCCCC1[NH+]1CCC(CC(N)=O)CC1,"[-0.515542, 0.348754, -0.080238, -0.13544, -0.128954, -0.12784, -0.110484, -0.195723, 0.078632, -0.044952, -0.047852, -0.19047, 0.052853, -0.321896, 0.669278, -0.705544, -0.744916, -0.19047, -0.047852, 0.152263, 0.096476, 0.096476, 0.072048, 0.072048, 0.068209, 0.068209, 0.079202, 0.079202, 0.101427, 0.101427, 0.126732, 0.307128, 0.126221, 0.126221, 0.103857, 0.103857, 0.056874, 0.125037, 0.125037, 0.395276, 0.395276, 0.103857, 0.103857, 0.126221, 0.126221]"
CCCC1CCC2(CC1)OC(=O)C(C)=C2C(=O)[O-],"[-0.327842, -0.073577, -0.160751, 0.027092, -0.143799, -0.209236, 0.289448, -0.210687, -0.146704, -0.349286, 0.589482, -0.635943, -0.027839, -0.33689, -0.126707, 0.725535, -0.785005, -0.79628, 0.095688, 0.095688, 0.095688, 0.061591, 0.061591, 0.068707, 0.068707, 0.05245, 0.077319, 0.077319, 0.099949, 0.099949, 0.099949, 0.099949, 0.077319, 0.077319, 0.129935, 0.129935, 0.129935]"
O=C1CSc2ncc(C(=O)NCCCc3ccccc3)cc2N1,"[-0.665404, 0.632306, -0.309278, -0.036452, 0.109965, -0.392813, 0.066438, -0.076663, 0.557442, -0.690277, -0.393791, 0.031089, -0.151483, -0.167773, 0.108678, -0.165275, -0.097904, -0.121346, -0.097904, -0.165275, -0.151849, 0.171763, -0.407021, 0.177683, 0.177683, 0.110025, 0.363052, 0.078237, 0.078237, 0.081033, 0.081033, 0.085344, 0.085344, 0.110675, 0.103298, 0.104907, 0.103298, 0.110675, 0.168565, 0.393737]"
S(/C(=N/CC)NCC)[C@@H]1C(=O)N(c2ccc(OC)cc2)C(=O)C1,"[-0.183849, 0.343838, -0.462083, 0.088579, -0.350371, -0.410781, 0.085507, -0.353514, -0.088344, 0.553674, -0.566072, -0.240572, 0.153454, -0.136595, -0.216077, 0.268229, -0.243735, -0.129719, -0.216077, -0.136595, 0.59765, -0.573739, -0.318534, 0.0535, 0.0535, 0.104097, 0.104097, 0.104097, 0.324521, 0.060427, 0.060427, 0.11499, 0.11499, 0.11499, 0.160027, 0.131441, 0.137708, 0.107176, 0.107176, 0.107176, 0.137708, 0.131441, 0.153117, 0.153117]"
Clc1ccsc1-c1nn2c(C3CC3)nnc2s1,"[-0.070649, 0.125049, -0.173828, -0.13899, 0.150143, -0.138269, 0.168412, -0.24448, 0.071205, 0.271277, -0.092321, -0.209214, -0.209214, -0.365665, -0.380434, 0.198417, 0.072917, 0.164956, 0.189074, 0.122919, 0.122174, 0.122174, 0.122174, 0.122174]"
COc1ncccc1C[NH+]1CCOCC2(C[NH+](C)CC2C)C1,"[-0.12986, -0.217161, 0.379247, -0.472004, 0.126625, -0.181152, -0.058219, -0.090745, -0.075371, 0.015394, -0.09254, 0.035021, -0.296768, -0.019094, 0.04839, -0.12946, 0.095117, -0.256836, -0.086581, 0.020404, -0.358439, -0.1223, 0.108668, 0.108668, 0.108668, 0.096573, 0.129354, 0.139125, 0.142142, 0.142142, 0.288739, 0.128624, 0.128624, 0.089616, 0.089616, 0.088293, 0.088293, 0.13623, 0.13623, 0.338116, 0.142902, 0.142902, 0.142902, 0.121121, 0.121121, 0.08269, 0.116094, 0.116094, 0.116094, 0.138347, 0.138347]"
CCOc1cccc(OC(c2ccsc2)C(C)[NH3+])c1,"[-0.366915, 0.124427, -0.2814, 0.293913, -0.291589, -0.044459, -0.267669, 0.293241, -0.267627, 0.092986, 0.014665, -0.150835, -0.192095, 0.095427, -0.235792, 0.191527, -0.396707, -0.465887, -0.369293, 0.116371, 0.116371, 0.116371, 0.063337, 0.063337, 0.123094, 0.111382, 0.133016, 0.097172, 0.1293, 0.165388, 0.182053, 0.090757, 0.12967, 0.12967, 0.12967, 0.393884, 0.393884, 0.393884, 0.145471]"
CC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3nc2N)C1,"[-0.434284, 0.458985, -0.434284, -0.434284, -0.357716, 0.694409, -0.677644, -0.237328, -0.008581, -0.225059, 0.21133, -0.263764, 0.320646, -0.466373, 0.15541, -0.172848, -0.104272, -0.094975, -0.176554, 0.168455, -0.536176, 0.360479, -0.643891, -0.072743, 0.126149, 0.126149, 0.126149, 0.126149, 0.126149, 0.126149, 0.126149, 0.126149, 0.126149, 0.082626, 0.082626, 0.110442, 0.110442, 0.060595, 0.121272, 0.109223, 0.109223, 0.115322, 0.373549, 0.373549, 0.093427, 0.093427]"
CCOC(=O)C1N=C(C)C(C[NH2+]Cc2ccco2)=C1C,"[-0.364504, 0.124665, -0.296795, 0.626908, -0.591948, -0.052883, -0.546022, 0.348048, -0.420002, -0.120811, -0.035278, -0.177734, -0.088152, 0.17638, -0.235377, -0.205783, 0.028167, -0.177048, 0.143766, -0.382205, 0.120385, 0.120385, 0.120385, 0.075767, 0.075767, 0.155014, 0.150107, 0.150107, 0.150107, 0.134775, 0.134775, 0.347726, 0.347726, 0.147559, 0.147559, 0.168606, 0.149547, 0.129382, 0.140308, 0.140308, 0.140308]"
S1CN(C(=O)C(C)(C)C)[C@@H](C(=O)N(CCC(F)(F)F)C)C1,"[-0.14872, -0.045743, -0.168579, 0.493784, -0.622642, 0.162971, -0.379286, -0.379286, -0.379286, 0.016622, 0.458974, -0.608954, -0.114004, -0.000619, -0.388689, 0.811191, -0.265828, -0.265828, -0.265828, -0.233234, -0.175024, 0.102846, 0.102846, 0.117729, 0.117729, 0.117729, 0.117729, 0.117729, 0.117729, 0.117729, 0.117729, 0.117729, 0.101319, 0.091976, 0.091976, 0.158705, 0.158705, 0.125256, 0.125256, 0.125256, 0.127155, 0.127155]"
O=C(N/N=C/c1cnccc1)[C]1[N]N[C@@H]2[C@@H]1CCCC2,"[-0.640637, 0.526994, -0.256152, -0.200213, 0.043673, 0.013648, 0.066487, -0.417266, 0.107089, -0.13602, -0.071285, 0.035048, -0.279214, -0.310166, 0.133736, -0.052849, -0.150081, -0.123859, -0.116447, -0.180188, 0.350036, 0.137883, 0.103652, 0.0952, 0.134006, 0.125046, 0.32734, 0.055874, 0.082652, 0.077683, 0.077683, 0.071685, 0.071685, 0.07042, 0.07042, 0.078218, 0.078218]"
S(=O)(=O)(c1nc2c(nc1N1CCCC1)cccc2)c1ccccc1,"[1.075626, -0.631849, -0.649558, -0.029084, -0.280503, 0.158334, 0.191395, -0.389209, 0.30311, -0.199727, -0.019434, -0.137062, -0.137098, -0.021736, -0.173927, -0.056333, -0.0883, -0.149969, -0.110859, -0.078823, -0.084902, -0.055144, -0.084273, -0.078087, 0.065686, 0.075847, 0.078634, 0.072904, 0.081678, 0.07721, 0.087275, 0.061294, 0.128155, 0.117631, 0.120579, 0.130062, 0.130048, 0.123381, 0.121757, 0.124426, 0.130845]"
CCCCC([NH3+])c1nnc(CC(C)(C)C(=O)[O-])o1,"[-0.333309, -0.066988, -0.130438, -0.194371, 0.097678, -0.449665, 0.328275, -0.34213, -0.371819, 0.428718, -0.285414, 0.119953, -0.373997, -0.373997, 0.68518, -0.82166, -0.815078, -0.216332, 0.099087, 0.099087, 0.099087, 0.065592, 0.065592, 0.081195, 0.081195, 0.105408, 0.105408, 0.149033, 0.403782, 0.403782, 0.403782, 0.133548, 0.133548, 0.114378, 0.114378, 0.114378, 0.114378, 0.114378, 0.114378]"
[N@@H+]1(C)[C@@H](C)C[C@](Nc2ccccc2)(CC=C)[C@H](C)C1,"[-0.008374, -0.238629, 0.16913, -0.390913, -0.284215, 0.239307, -0.476513, 0.250458, -0.229231, -0.087317, -0.168748, -0.084594, -0.212634, -0.224558, -0.006699, -0.363644, -0.022875, -0.35754, -0.068777, 0.338225, 0.152067, 0.138208, 0.139985, 0.097032, 0.11874, 0.133672, 0.136762, 0.104169, 0.117252, 0.285992, 0.127186, 0.105569, 0.101572, 0.103852, 0.117508, 0.104674, 0.101108, 0.084565, 0.13296, 0.139947, 0.083922, 0.118737, 0.118796, 0.126464, 0.118753, 0.118649]"
COc1c(Cl)cc(Cl)cc1C(CC[NH3+])C(C)C,"[-0.128206, -0.245762, 0.122177, 0.063055, -0.088126, -0.225521, 0.160545, -0.134829, -0.203315, 0.029812, -0.033731, -0.200784, 0.053103, -0.454118, 0.097283, -0.364179, -0.364179, 0.100003, 0.100003, 0.100003, 0.158967, 0.132739, 0.064597, 0.094339, 0.094339, 0.092744, 0.092744, 0.401019, 0.401019, 0.401019, 0.047187, 0.106009, 0.106009, 0.106009, 0.106009, 0.106009, 0.106009]"
[NH3+]C(CS(=O)(=O)c1ccccc1)c1cc(F)ccc1F,"[-0.470366, 0.209507, -0.397576, 1.141681, -0.655015, -0.655965, -0.127417, -0.075825, -0.090048, -0.051759, -0.089699, -0.072895, -0.075764, -0.252754, 0.287961, -0.166183, -0.192776, -0.1898, 0.236127, -0.152587, 0.408255, 0.39718, 0.406911, 0.104475, 0.203502, 0.184535, 0.133131, 0.127021, 0.118433, 0.126996, 0.129739, 0.179874, 0.16118, 0.159921]"
O=C1O[C@@H]2[C@@H](O)C=C3[C@@H]([N@@+](O)(C)CC3)[C@@H]2c2c1cc1c(c2)OCO1,"[-0.629205, 0.613066, -0.303539, 0.102746, 0.194715, -0.617706, -0.210426, 0.062497, 0.011736, 0.348385, -0.444422, -0.334433, -0.093774, -0.176323, -0.117241, 0.095828, -0.148026, -0.181896, 0.156089, 0.208824, -0.255016, -0.241528, 0.215682, -0.258206, 0.086684, 0.050698, 0.426878, 0.143724, 0.135842, 0.458647, 0.181825, 0.1783, 0.170125, 0.138823, 0.151218, 0.115357, 0.115751, 0.13038, 0.155178, 0.166295, 0.093794, 0.102655]"
CC1Oc2ccccc2C=C1c1noc(C2CC[NH2+]CC2)n1,"[-0.411212, 0.233669, -0.291404, 0.243107, -0.226005, -0.05765, -0.141631, -0.109589, -0.02995, -0.097255, -0.071735, 0.321704, -0.322203, -0.089033, 0.416358, -0.07286, -0.183942, -0.000457, -0.207716, -0.004398, -0.181935, -0.529997, 0.127308, 0.126134, 0.129595, 0.063929, 0.137787, 0.112519, 0.110871, 0.121922, 0.126309, 0.115651, 0.106139, 0.115848, 0.109003, 0.110824, 0.372707, 0.386196, 0.112115, 0.109167, 0.103933, 0.116176]"
F[C@@]1(C)[C@H](n2c(=O)nc(N)cc2)O[C@]2(CO)[C@H]1OC2,"[-0.198337, 0.270037, -0.447597, 0.188124, -0.170161, 0.674631, -0.71667, -0.7134, 0.545395, -0.638937, -0.349343, 0.106602, -0.340734, 0.196063, 0.055349, -0.601497, 0.011505, -0.361273, -0.028254, 0.148754, 0.148754, 0.148754, 0.072826, 0.396645, 0.396645, 0.171657, 0.13758, 0.073236, 0.073236, 0.44107, 0.103311, 0.103014, 0.103014]"
Nc1oc(=O)c2ccccc2c1Nc1ccc(Br)cc1,"[-0.653257, 0.421115, -0.287516, 0.601426, -0.649016, -0.163415, -0.069034, -0.131785, -0.04926, -0.150343, 0.07213, -0.092711, -0.379183, 0.23494, -0.197373, -0.130368, 0.075245, -0.178872, -0.125764, -0.196645, 0.399586, 0.379271, 0.113487, 0.113642, 0.116177, 0.108224, 0.322585, 0.131055, 0.124868, 0.126017, 0.114773]"
S(/C(Nc1ccc(OCC)cc1)=C(\C#N)C(=O)N)C,"[-0.017434, 0.250816, -0.29456, 0.173627, -0.143881, -0.204171, 0.263775, -0.282718, 0.119918, -0.366167, -0.229115, -0.147962, -0.324932, 0.355735, -0.624307, 0.630953, -0.68528, -0.698823, -0.34974, 0.333316, 0.135462, 0.134308, 0.06407, 0.068444, 0.115773, 0.116128, 0.119159, 0.134887, 0.134055, 0.395015, 0.377333, 0.154772, 0.165835, 0.125706]"
Cc1cccc(C)c1-n1nc(C(C)(C)[NH3+])c(=O)cc1C,"[-0.374745, 0.109096, -0.16275, -0.073825, -0.16275, 0.109096, -0.374745, -0.013621, 0.098292, -0.198844, 0.011278, 0.347695, -0.425471, -0.425471, -0.501884, 0.388297, -0.623595, -0.330813, 0.265107, -0.417967, 0.127274, 0.127274, 0.127274, 0.119173, 0.111422, 0.119173, 0.127274, 0.127274, 0.127274, 0.137451, 0.137451, 0.137451, 0.137451, 0.137451, 0.137451, 0.39455, 0.39455, 0.39455, 0.172144, 0.15457, 0.15457, 0.15457]"
O[C@@H]1C([C@@H](O)C)=C[C@@H](n2c3ncnc(N)c3nc2)[C@@H]1O,"[-0.619281, 0.160899, -0.033939, 0.288921, -0.602099, -0.416854, -0.206455, 0.064013, -0.079657, 0.277356, -0.551168, 0.291627, -0.586202, 0.452309, -0.626976, -0.041073, -0.47622, 0.140238, 0.167933, -0.620981, 0.396197, 0.044998, 0.051181, 0.435601, 0.126842, 0.126842, 0.126842, 0.144542, 0.089659, 0.085838, 0.384102, 0.384102, 0.135508, 0.062733, 0.422624]"
CCC(C)C(C(=O)[O-])N1C(=O)NC2NC(=O)NC12,"[-0.319022, -0.092746, 0.110967, -0.361512, -0.513102, 0.762191, -0.411681, -0.415216, -0.243073, 0.577896, -0.665727, -0.57192, 0.239036, -0.539844, 0.717441, -0.697711, -0.55688, 0.179026, 0.09026, 0.091727, 0.09264, 0.04512, 0.062352, -0.030132, 0.090545, 0.060706, 0.078729, 0.006883, 0.354342, 0.04291, 0.393681, 0.365672, 0.056444]"
CCc1nn(C)c(NC(=O)NCC(O)c2cccs2)c1CC,"[-0.318076, -0.122034, 0.15455, -0.517826, 0.149174, -0.236875, 0.186639, -0.480185, 0.709214, -0.697631, -0.467645, -0.046254, 0.214611, -0.619154, -0.055975, -0.176224, -0.114616, -0.20006, 0.051459, -0.15165, -0.068836, -0.327919, 0.103978, 0.104122, 0.101091, 0.088183, 0.089651, 0.130316, 0.124033, 0.114053, 0.366789, 0.339198, 0.08495, 0.081603, 0.0786, 0.434782, 0.138314, 0.125337, 0.162164, 0.079348, 0.077921, 0.107917, 0.102176, 0.100787]"
CCc1cc(=O)oc2cc(C)cc(OCc3nnn[n-]3)c12,"[-0.314525, -0.129075, 0.225564, -0.388231, 0.641904, -0.68308, -0.267335, 0.289836, -0.319867, 0.244303, -0.377775, -0.325775, 0.269909, -0.194518, -0.014033, 0.290029, -0.408088, -0.242842, -0.242842, -0.408088, -0.198727, 0.106027, 0.106027, 0.106027, 0.090035, 0.090035, 0.169381, 0.147074, 0.128465, 0.128465, 0.128465, 0.124624, 0.114315, 0.114315]"
CCOC(=O)C1CCCN(c2nccc(C)c2N)C1,"[-0.372352, 0.125929, -0.305433, 0.630091, -0.609337, -0.142319, -0.1332, -0.135545, -0.021504, -0.247723, 0.228588, -0.44866, 0.053399, -0.21661, 0.103777, -0.361383, 0.107414, -0.687773, -0.031187, 0.119303, 0.119303, 0.119303, 0.073081, 0.073081, 0.100093, 0.084676, 0.084676, 0.086073, 0.086073, 0.071767, 0.071767, 0.0812, 0.121976, 0.123625, 0.123625, 0.123625, 0.338639, 0.338639, 0.061652, 0.061652]"
S(=O)(=O)(c1ccc(OC)cc1)c1nonc1C,"[1.086607, -0.608089, -0.608089, -0.16815, -0.040468, -0.216569, 0.305386, -0.213578, -0.137996, -0.216569, -0.040468, -0.069181, -0.168153, 0.087407, -0.25877, 0.273592, -0.402231, 0.13501, 0.153485, 0.113486, 0.113486, 0.113486, 0.153485, 0.13501, 0.15929, 0.15929, 0.15929]"
O=C(Cn1cnc2c(oc3ccccc23)c1=O)N1CCCS1(=O)=O,"[-0.609356, 0.576071, -0.181006, -0.067358, 0.211153, -0.438902, 0.160974, -0.012812, -0.167457, 0.221371, -0.201681, -0.064161, -0.118485, -0.088526, -0.075575, 0.451761, -0.604795, -0.324913, -0.014642, -0.114514, -0.334765, 1.256558, -0.633123, -0.633123, 0.163827, 0.163827, 0.131392, 0.154198, 0.118605, 0.117488, 0.122922, 0.100535, 0.100535, 0.114176, 0.114176, 0.202812, 0.202812]"
S(Sc1ccc(C([O-])=O)cc1)c1ccc(C([O-])=O)cc1,"[-0.091012, -0.091895, 0.073743, -0.131915, -0.080812, -0.064952, 0.692536, -0.825022, -0.825098, -0.082349, -0.128596, 0.072392, -0.131143, -0.081422, -0.059992, 0.691561, -0.825275, -0.825591, -0.080365, -0.130992, 0.118438, 0.112579, 0.112651, 0.120151, 0.123512, 0.10911, 0.111937, 0.11782]"
Fc1cc(C[C@@](O)([C@H]2OCC[NH2+]C2)C2CCCC2)c(OC)cc1,"[-0.1793, 0.266782, -0.2673, 0.043717, -0.25985, 0.264006, -0.565088, 0.089527, -0.305124, 0.026698, -0.045986, -0.19459, -0.06779, -0.052717, -0.15073, -0.123501, -0.117318, -0.157732, 0.18384, -0.222105, -0.133926, -0.205918, -0.222909, 0.143444, 0.095618, 0.100586, 0.399214, 0.058964, 0.098229, 0.069735, 0.114454, 0.117266, 0.385948, 0.381972, 0.130433, 0.112656, 0.068344, 0.064431, 0.067461, 0.061804, 0.063163, 0.064896, 0.066478, 0.068274, 0.078467, 0.111766, 0.100688, 0.102362, 0.125915, 0.144746]"
Cn1cnnc1NC(=O)c1cccc(F)c1Cl,"[-0.240643, 0.003001, 0.094007, -0.370211, -0.425234, 0.420129, -0.453239, 0.599502, -0.606064, -0.089945, -0.11359, -0.056, -0.194205, 0.244492, -0.143886, 0.008494, -0.07341, 0.141814, 0.141814, 0.141814, 0.175104, 0.371336, 0.138284, 0.125091, 0.161545]"
O=C(c1ccc(-c2ccccc2)cc1)C[N+](CC1OCCCO1)(C)C,"[-0.501803, 0.463915, -0.062268, -0.094954, -0.140126, 0.089852, 0.050838, -0.14218, -0.094493, -0.101868, -0.094622, -0.142884, -0.140419, -0.078918, -0.225168, 0.265788, -0.173801, 0.330492, -0.361174, 0.073471, -0.220132, 0.078155, -0.370821, -0.283869, -0.272567, 0.139392, 0.121477, 0.112854, 0.109936, 0.107985, 0.110006, 0.112934, 0.122374, 0.111518, 0.177047, 0.189599, 0.148428, 0.145876, 0.044933, 0.059954, 0.082598, 0.095226, 0.109205, 0.059696, 0.082411, 0.157831, 0.162244, 0.145488, 0.141863, 0.14778, 0.1509]"
CN1CC(C(C)(C)C)C2=C1C(Br)N=C2,"[-0.230155, 0.011703, -0.061137, -0.04144, 0.238071, -0.386489, -0.386489, -0.386489, -0.159129, 0.125326, 0.161378, -0.176333, -0.655183, 0.119922, 0.118373, 0.118373, 0.118373, 0.087425, 0.087425, 0.068509, 0.10717, 0.10717, 0.10717, 0.10717, 0.10717, 0.10717, 0.10717, 0.10717, 0.10717, 0.147714, 0.115726]"
Cc1cc2oc(Br)c(CC(=O)N(C)C)c2cc1Cl,"[-0.37019, 0.11584, -0.243684, 0.211421, -0.201935, 0.137895, -0.035594, -0.030217, -0.275945, 0.529101, -0.674888, -0.069449, -0.2286, -0.2286, -0.031333, -0.183817, 0.075228, -0.135066, 0.123743, 0.123743, 0.123743, 0.153369, 0.145286, 0.145286, 0.113563, 0.113563, 0.113563, 0.113563, 0.113563, 0.113563, 0.143282]"
CCCCN1C(=O)C2(CCCCC2)[NH2+]C1c1sc(C)nc1C,"[-0.326212, -0.068582, -0.157637, -0.014563, -0.195829, 0.46029, -0.554936, 0.158072, -0.197917, -0.115844, -0.129247, -0.115844, -0.197917, -0.305891, 0.229541, -0.195971, 0.043388, 0.290135, -0.403171, -0.487415, 0.278128, -0.398351, 0.099705, 0.099705, 0.099705, 0.066795, 0.066795, 0.070819, 0.070819, 0.095329, 0.095329, 0.105571, 0.105571, 0.076931, 0.076931, 0.073275, 0.073275, 0.076931, 0.076931, 0.105571, 0.105571, 0.37443, 0.37443, 0.13856, 0.151224, 0.151224, 0.151224, 0.141042, 0.141042, 0.141042]"
Cc1ccc(C(C(C)[NH3+])n2ncc3ccccc23)s1,"[-0.36124, 0.096278, -0.206441, -0.168482, -0.03426, 0.010552, 0.201591, -0.407047, -0.474734, 0.030353, -0.313187, -0.0378, -0.022622, -0.113462, -0.121193, -0.078388, -0.181496, 0.093875, 0.012882, 0.128985, 0.128985, 0.128985, 0.134449, 0.14168, 0.132092, 0.086134, 0.12438, 0.12438, 0.12438, 0.40118, 0.40118, 0.40118, 0.141767, 0.120208, 0.107047, 0.111851, 0.135958]"
COc1cccc(NC(=O)Nc2noc3c2COc2ccccc2-3)c1,"[-0.128089, -0.250303, 0.280226, -0.275072, -0.047415, -0.25174, 0.279628, -0.450848, 0.719197, -0.654705, -0.448019, 0.346639, -0.429999, -0.0625, 0.186255, -0.184706, 0.098542, -0.255179, 0.253934, -0.231236, -0.055231, -0.138864, -0.09574, -0.102324, -0.340588, 0.105749, 0.105749, 0.105749, 0.12765, 0.112648, 0.121108, 0.371525, 0.377172, 0.086516, 0.086516, 0.140125, 0.109922, 0.112112, 0.120645, 0.154947]"
CC(C)N1CCCC2(CC[NH+](Cc3cc(=O)n4ncnc4[nH]3)C2)C1=O,"[-0.392572, 0.212997, -0.392572, -0.167711, -0.031139, -0.146705, -0.175161, 0.031274, -0.186377, -0.041195, 0.021967, -0.155263, 0.297821, -0.415115, 0.561572, -0.61631, -0.0276, -0.384549, 0.218629, -0.557485, 0.460821, -0.336436, -0.084196, 0.480326, -0.670366, 0.118917, 0.118917, 0.118917, 0.055281, 0.118917, 0.118917, 0.118917, 0.083225, 0.083225, 0.087833, 0.087833, 0.09412, 0.09412, 0.109528, 0.109528, 0.129413, 0.129413, 0.319896, 0.181874, 0.181874, 0.211527, 0.163483, 0.40396, 0.127855, 0.127855]"
Cc1nc2ncnn2c(Nc2ccc(F)cc2)c1Cl,"[-0.409478, 0.337686, -0.550236, 0.454687, -0.601628, 0.213122, -0.36275, 0.023857, 0.307826, -0.35187, 0.191433, -0.146585, -0.220807, 0.294566, -0.168296, -0.220807, -0.146585, -0.138788, -0.04125, 0.142867, 0.142867, 0.142867, 0.153046, 0.363948, 0.140906, 0.154249, 0.154249, 0.140906]"
CCC[NH2+][C@H]1C[C@@H]2CC[C@H](C1)N2c1cnccc1C,"[-0.336908, -0.103668, -0.006639, -0.239501, 0.168518, -0.252055, 0.130295, -0.187409, -0.187409, 0.130295, -0.252055, -0.254493, 0.079988, 0.012303, -0.440704, 0.083629, -0.199385, 0.127523, -0.372339, 0.108424, 0.108424, 0.108424, 0.087268, 0.087268, 0.104594, 0.104594, 0.353327, 0.353327, 0.079571, 0.105704, 0.105704, 0.069513, 0.088923, 0.088923, 0.088923, 0.088923, 0.069513, 0.105704, 0.105704, 0.095167, 0.08627, 0.130039, 0.125262, 0.125262, 0.125262]"
CNC(=O)C1CN(C(=O)c2nccc3ccccc23)CC12CCCC2,"[-0.173833, -0.360639, 0.569613, -0.711568, -0.169179, -0.022222, -0.13639, 0.468016, -0.663835, 0.099559, -0.407452, 0.08747, -0.176073, 0.105741, -0.13841, -0.070785, -0.074296, -0.127765, -0.004222, -0.081989, 0.136482, -0.188624, -0.114192, -0.114192, -0.188624, 0.105653, 0.105653, 0.105653, 0.360198, 0.105404, 0.088402, 0.088402, 0.099163, 0.138661, 0.122917, 0.118583, 0.121232, 0.113907, 0.089735, 0.089735, 0.082956, 0.082956, 0.068072, 0.068072, 0.068072, 0.068072, 0.082956, 0.082956]"
COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,"[-0.134487, -0.239547, 0.64506, -0.583841, -0.312485, 0.6619, -0.618307, -0.322985, 0.374293, -0.426826, -0.426826, -0.077798, -0.068126, -0.359994, 0.461759, -0.501534, -0.114387, -0.10616, -0.172172, 0.176686, -0.377741, -0.227699, 0.149921, -0.385097, 0.117856, 0.117856, 0.117856, 0.17344, 0.131362, 0.131362, 0.131362, 0.131362, 0.131362, 0.131362, 0.091188, 0.129484, 0.119811, 0.119811, 0.119811, 0.11875, 0.116631, 0.120818, 0.120818, 0.120818, 0.120753, 0.124174, 0.124174, 0.124174]"
c1ccc(C(CCn2cnnc2)c2ccco2)cc1,"[-0.115298, -0.092178, -0.156726, 0.080901, -0.072225, -0.175963, -0.039629, 0.030497, 0.098506, -0.381646, -0.381646, 0.098506, 0.195245, -0.260658, -0.205555, 0.004825, -0.186792, -0.156726, -0.092178, 0.106099, 0.104902, 0.110492, 0.09888, 0.09464, 0.09464, 0.104813, 0.104813, 0.170248, 0.170248, 0.161456, 0.146754, 0.125363, 0.110492, 0.104902]"
c1csc(C[NH2+]CC2Cn3nncc3CO2)n1,"[0.030481, -0.223468, 0.081317, 0.170814, -0.063054, -0.18079, -0.063152, 0.147558, -0.144602, 0.154391, -0.226451, -0.315508, -0.101426, 0.078999, 0.01329, -0.31743, -0.387955, 0.126188, 0.185326, 0.158153, 0.158153, 0.354668, 0.354668, 0.133301, 0.133301, 0.089331, 0.135879, 0.135879, 0.166588, 0.107775, 0.107775]"
FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)s1)CS2,"[-0.235783, 0.747869, -0.235783, -0.235783, 0.028502, -0.272385, -0.331795, 0.187574, 0.120762, -0.292539, 0.268531, -0.070708, -0.091219, -0.186682, 0.070123, -0.042859, 0.07663, -0.238771, 0.035398, 0.165086, 0.168746, 0.182542, 0.182542]"
Clc1ccc(CCC[C@@]2(C(=O)OCC)OC2)cc1,"[-0.162575, 0.145788, -0.167674, -0.136135, 0.100776, -0.172901, -0.105415, -0.188817, 0.125054, 0.574554, -0.598732, -0.278161, 0.126034, -0.364886, -0.332405, -0.082719, -0.132357, -0.164717, 0.132886, 0.120736, 0.088553, 0.088553, 0.075695, 0.075695, 0.10425, 0.10425, 0.075216, 0.075216, 0.120162, 0.120162, 0.120162, 0.130066, 0.130066, 0.120736, 0.132886]"
s1nc(OCCCCCC)c(C2=CC(C)C[NH+](C)C2)n1,"[0.314199, -0.524743, 0.370213, -0.2252, 0.071512, -0.159287, -0.122976, -0.126749, -0.072773, -0.329901, 0.13308, 0.006996, -0.130804, 0.057273, -0.355928, -0.078506, 0.047014, -0.246539, -0.069065, -0.407607, 0.077184, 0.079328, 0.086405, 0.083216, 0.0702, 0.068137, 0.068655, 0.064938, 0.061767, 0.059312, 0.097172, 0.097722, 0.095466, 0.119594, 0.088681, 0.118658, 0.113738, 0.117066, 0.120599, 0.123127, 0.34162, 0.150413, 0.144233, 0.143014, 0.129207, 0.130339]"
COC(=O)C1CCCC1NC(=O)Nc1ccccc1N(C)C,"[-0.12925, -0.263748, 0.634097, -0.600609, -0.176373, -0.137464, -0.112001, -0.186992, 0.17393, -0.5049, 0.703429, -0.693804, -0.452442, 0.175069, -0.200949, -0.096074, -0.123006, -0.16238, 0.069558, -0.142904, -0.224169, -0.223849, 0.109206, 0.120197, 0.107663, 0.12005, 0.080518, 0.089092, 0.074282, 0.070549, 0.088364, 0.078566, 0.044312, 0.347022, 0.314968, 0.117339, 0.109342, 0.105013, 0.116493, 0.083564, 0.105136, 0.102443, 0.103039, 0.103683, 0.083992]"
CCc1ccc(S(=O)(=O)N2CCSc3c2c(C)nn3C)cc1,"[-0.319237, -0.127672, 0.146041, -0.144241, -0.066178, -0.135058, 1.139686, -0.617574, -0.617574, -0.285619, 0.00167, -0.154099, -0.064292, -0.023108, -0.02129, 0.190945, -0.379239, -0.493624, 0.211749, -0.248643, -0.066178, -0.144241, 0.105006, 0.105006, 0.105006, 0.087025, 0.087025, 0.12946, 0.124653, 0.083547, 0.083547, 0.136342, 0.136342, 0.131223, 0.131223, 0.131223, 0.129011, 0.129011, 0.129011, 0.124653, 0.12946]"
C[NH+](C)C1CCC(NC(=O)c2ccc3nnc(C(F)F)n3c2)C1,"[-0.248856, 0.039508, -0.248856, 0.144753, -0.18017, -0.17713, 0.202352, -0.433259, 0.560157, -0.678696, -0.078497, -0.068895, -0.164715, 0.29092, -0.387027, -0.283244, 0.107618, 0.381633, -0.214866, -0.214866, 0.013215, -0.006307, -0.257369, 0.143621, 0.143621, 0.143621, 0.332268, 0.143621, 0.143621, 0.143621, 0.082172, 0.098143, 0.098143, 0.090356, 0.090356, 0.061765, 0.362521, 0.145427, 0.169808, 0.101005, 0.173893, 0.11751, 0.11751]"
Cc1ccc(-c2n[nH]c3c(CC(=O)[O-])c(C)nn3c2=O)cc1C,"[-0.370031, 0.103867, -0.159216, -0.149184, 0.035984, 0.009572, -0.191898, -0.124806, 0.195277, -0.124227, -0.270338, 0.730902, -0.830087, -0.742743, 0.261797, -0.385107, -0.460124, 0.021847, 0.452267, -0.595407, -0.200908, 0.105987, -0.364306, 0.118953, 0.118953, 0.118953, 0.113389, 0.117821, 0.326685, 0.12378, 0.12378, 0.140389, 0.140389, 0.140389, 0.111736, 0.118556, 0.118556, 0.118556]"
CC(C)(C)OC(=O)n1c(Br)ccc1C#N,"[-0.432368, 0.458367, -0.432368, -0.432368, -0.336397, 0.726066, -0.55527, -0.169924, 0.166451, -0.03231, -0.215937, -0.126174, 0.075224, 0.308327, -0.531366, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.131196, 0.175337, 0.173943]"
CC(C)(NC(N)=O)c1cccc(C(C)(C)NC(N)=O)c1,"[-0.413246, 0.338367, -0.413246, -0.515975, 0.769871, -0.80591, -0.749707, 0.029754, -0.143229, -0.093745, -0.143229, 0.029754, 0.338367, -0.413246, -0.413246, -0.515975, 0.769871, -0.80591, -0.749707, -0.176452, 0.119198, 0.119198, 0.119198, 0.119198, 0.119198, 0.119198, 0.344726, 0.380326, 0.380326, 0.111409, 0.107255, 0.111409, 0.119198, 0.119198, 0.119198, 0.119198, 0.119198, 0.119198, 0.344726, 0.380326, 0.380326, 0.10564]"
[NH3+]CC1(c2ccc3c(c2)OCCO3)OCCCO1,"[-0.409541, -0.072832, 0.393902, -0.050578, -0.131125, -0.191115, 0.149893, 0.148432, -0.212222, -0.271655, 0.015842, 0.022773, -0.27204, -0.368275, 0.085149, -0.211307, 0.083136, -0.363529, 0.380266, 0.401955, 0.385494, 0.121872, 0.1253, 0.115982, 0.138056, 0.135697, 0.08501, 0.106626, 0.104712, 0.084372, 0.059725, 0.077999, 0.1117, 0.090442, 0.076385, 0.053499]"
CSc1sc(C(=O)[O-])c(Cl)c1S(=O)(=O)C(C)C,"[-0.366421, 0.020356, -0.020036, 0.17508, -0.184355, 0.724851, -0.791635, -0.803366, 0.120168, -0.048669, -0.223813, 1.111623, -0.673982, -0.645967, -0.034924, -0.344386, -0.358227, 0.153916, 0.153916, 0.153916, 0.115935, 0.12767, 0.12767, 0.12767, 0.12767, 0.12767, 0.12767]"
CCC(CC)(C(=O)[O-])C1CCCN(C(=O)OC(C)(C)C)C1,"[-0.326371, -0.106745, -0.024691, -0.106745, -0.326371, 0.685095, -0.806693, -0.848819, -0.021748, -0.160687, -0.145346, -0.0124, -0.247247, 0.697214, -0.676513, -0.353775, 0.449616, -0.429265, -0.429265, -0.429265, -0.044081, 0.10028, 0.10028, 0.10028, 0.067753, 0.067753, 0.067753, 0.067753, 0.10028, 0.10028, 0.10028, 0.05865, 0.078045, 0.078045, 0.081612, 0.081612, 0.073202, 0.073202, 0.12463, 0.12463, 0.12463, 0.12463, 0.12463, 0.12463, 0.12463, 0.12463, 0.12463, 0.072688, 0.072688]"
Nc1nc(NCCO)c(N)c(SCc2ccccc2)n1,"[-0.721451, 0.60917, -0.657408, 0.369226, -0.355479, -0.014247, 0.106724, -0.648381, 0.001183, -0.692841, 0.164978, -0.116423, -0.172511, 0.106379, -0.148792, -0.095948, -0.106622, -0.095948, -0.148792, -0.573661, 0.37618, 0.37618, 0.302342, 0.065618, 0.065618, 0.066623, 0.066623, 0.450291, 0.324064, 0.324064, 0.111906, 0.111906, 0.112338, 0.108489, 0.107775, 0.108489, 0.112338]"
s1c2c([n+](CC(=O)c3ccc(C)cc3)c1)cccc2,"[0.206287, -0.028068, 0.117519, 0.083738, -0.204917, 0.462969, -0.528073, -0.07311, -0.077043, -0.162467, 0.194604, -0.383089, -0.164405, -0.093508, 5.8e-05, -0.154271, -0.063407, -0.073606, -0.105994, 0.198554, 0.177118, 0.111087, 0.125355, 0.124193, 0.127794, 0.129695, 0.121286, 0.135003, 0.234275, 0.157786, 0.129152, 0.125881, 0.1496]"
CCOC(=O)c1n[nH]c2c(N)c(CC3OCCO3)ccc12,"[-0.372747, 0.128892, -0.318863, 0.595681, -0.597897, -0.045512, -0.298608, -0.087477, 0.046551, 0.174212, -0.677448, -0.015924, -0.267857, 0.374064, -0.379781, 0.041198, 0.041198, -0.379781, -0.134068, -0.169994, -0.017499, 0.119919, 0.119919, 0.119919, 0.073893, 0.073893, 0.364506, 0.349016, 0.349016, 0.116382, 0.116382, 0.043271, 0.075659, 0.075659, 0.075659, 0.075659, 0.105819, 0.107089]"
s1c(NC(=O)C2=C(O)c3c(cccc3)SC2)ncc1C,"[-0.010003, 0.342428, -0.396536, 0.551851, -0.582688, -0.252201, 0.31027, -0.487356, -0.041929, 0.043084, -0.139251, -0.071102, -0.108884, -0.100456, -0.109343, -0.141688, -0.498758, -0.040647, 0.050494, -0.353581, 0.368344, 0.419656, 0.12401, 0.116799, 0.115469, 0.117387, 0.129237, 0.129237, 0.126519, 0.129879, 0.129879, 0.129879]"
Cc1ccc(C[NH+]2CCC3(CC2)CC3CNC(=O)N(C)C)o1,"[-0.416124, 0.292372, -0.286179, -0.224885, 0.162953, -0.12447, -0.006749, -0.038021, -0.204073, 0.12241, -0.200933, -0.032549, -0.307768, -0.088693, 0.043502, -0.452619, 0.635279, -0.732903, -0.182977, -0.212087, -0.222569, -0.220284, 0.136271, 0.145467, 0.137401, 0.15912, 0.163693, 0.144089, 0.150302, 0.326339, 0.115262, 0.116319, 0.11159, 0.099878, 0.112103, 0.101129, 0.117075, 0.105323, 0.121889, 0.12719, 0.096296, 0.06571, 0.061228, 0.327783, 0.111418, 0.098439, 0.106506, 0.121978, 0.098774, 0.118796]"
COc1ccccc1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-],"[-0.123138, -0.262933, 0.279926, -0.20542, -0.023978, -0.112262, -0.049122, -0.235494, 1.243987, -0.632416, -0.647114, -0.526873, 0.173736, -0.137859, -0.394886, 0.244348, -0.244522, -0.153837, 0.671565, -0.793757, -0.772501, 0.099927, 0.10142, 0.116431, 0.158214, 0.126511, 0.129721, 0.133818, 0.314541, 0.143259, 0.123112, 0.131591, 0.124009]"
O=S(=O)(Nc1cccc([O-])c1F)c1cccc(F)c1,"[-0.639821, 1.215358, -0.648311, -0.544536, 0.15284, -0.289356, -0.102668, -0.329633, 0.295122, -0.825228, 0.016481, -0.146739, -0.089016, -0.098567, -0.049282, -0.187871, 0.310425, -0.159215, -0.208691, 0.364398, 0.131457, 0.110917, 0.119233, 0.137764, 0.135863, 0.158694, 0.170382]"
COc1cccc(C)c1C(=O)N1CC[NH+](CCO)CC(O)C1,"[-0.130895, -0.21825, 0.249008, -0.251396, -0.049023, -0.201469, 0.169838, -0.375678, -0.241138, 0.523687, -0.660726, -0.158408, -0.067852, -0.062171, 0.009503, -0.110295, 0.097533, -0.600094, -0.119538, 0.236289, -0.628559, -0.118367, 0.10862, 0.10862, 0.10862, 0.133517, 0.109709, 0.114399, 0.123904, 0.123904, 0.123904, 0.116023, 0.116023, 0.128339, 0.128339, 0.318245, 0.137446, 0.137446, 0.075138, 0.075138, 0.442414, 0.122978, 0.122978, 0.052794, 0.44925, 0.115126, 0.115126]"
[NH3+]CC1(COc2ccc(C(F)(F)F)cc2)CC(O)C(O)C1,"[-0.432289, -0.017236, 0.109151, -0.010325, -0.238063, 0.282712, -0.22244, -0.062406, -0.185146, 0.768824, -0.262346, -0.262346, -0.262346, -0.062406, -0.22244, -0.279522, 0.209108, -0.636089, 0.209108, -0.636089, -0.279522, 0.394007, 0.394007, 0.394007, 0.101911, 0.101911, 0.090437, 0.090437, 0.142497, 0.127099, 0.127099, 0.142497, 0.110034, 0.110034, 0.047343, 0.425689, 0.047343, 0.425689, 0.110034, 0.110034]"
Brc1cccc(C2N=CC3=C2NCC3)c1,"[-0.149465, 0.121028, -0.156816, -0.064118, -0.159062, 0.098182, 0.080903, -0.625293, 0.085559, -0.144991, 0.18462, -0.342061, 0.039896, -0.147412, -0.188503, 0.129871, 0.114677, 0.115223, 0.111539, 0.11238, 0.362729, 0.067377, 0.067377, 0.083763, 0.083763, 0.118836]"
CC([NH3+])C(=O)N(C1CC1)C1CCCCC1[NH+](C)C,"[-0.391518, 0.129528, -0.456154, 0.456892, -0.575447, -0.207755, 0.081574, -0.250957, -0.250957, 0.072033, -0.165768, -0.129586, -0.110331, -0.176, 0.048048, 0.048907, -0.246476, -0.246476, 0.138847, 0.138847, 0.138847, 0.114845, 0.397774, 0.397774, 0.397774, 0.082949, 0.134992, 0.134992, 0.134992, 0.134992, 0.079235, 0.096313, 0.096313, 0.074948, 0.074948, 0.076871, 0.076871, 0.094092, 0.094092, 0.091711, 0.285172, 0.147042, 0.147042, 0.147042, 0.147042, 0.147042, 0.147042]"
O=c1cnn(-c2ccccc2)c(O)c1Sc1ccccc1,"[-0.642209, 0.413784, -0.048759, -0.209362, 0.04676, 0.136781, -0.162578, -0.083204, -0.097548, -0.083204, -0.162578, 0.395204, -0.456507, -0.265632, -0.094629, 0.06715, -0.129365, -0.088163, -0.090994, -0.088163, -0.129365, 0.13921, 0.133627, 0.117215, 0.112569, 0.117215, 0.133627, 0.446729, 0.116523, 0.113543, 0.112261, 0.113543, 0.116523]"
N#Cc1nncn1-c1ncnc2scc(-c3ccccc3)c12,"[-0.383607, 0.258513, 0.223357, -0.274762, -0.275079, 0.155412, -0.092245, 0.342627, -0.428701, 0.284323, -0.412675, 0.19963, 0.102757, -0.186057, 0.040355, 0.052645, -0.141497, -0.085283, -0.098361, -0.085283, -0.141497, -0.119551, 0.174342, 0.116804, 0.198057, 0.119244, 0.113209, 0.110869, 0.113209, 0.119244]"
Cc1nc2scc(-c3ccncc3)n2c1CC#N,"[-0.378564, 0.205615, -0.584877, 0.227225, 0.088817, -0.271566, 0.139067, 0.090706, -0.174844, 0.117319, -0.416917, 0.115275, -0.1711, -0.070884, 0.023636, -0.21466, 0.383988, -0.546531, 0.131723, 0.131723, 0.131723, 0.210629, 0.144563, 0.100007, 0.100007, 0.144563, 0.171678, 0.171678]"
OCC(O)C1[NH2+]CCc2ccc(Cl)c(C(F)(F)F)c21,"[-0.599023, 0.038221, 0.163799, -0.588316, 0.054863, -0.22411, 0.001742, -0.205226, 0.064958, -0.099306, -0.13505, 0.144725, -0.104614, -0.228455, 0.773327, -0.247968, -0.247968, -0.247968, 0.018965, 0.446469, 0.067863, 0.067863, 0.046965, 0.430829, 0.116196, 0.373333, 0.373333, 0.109416, 0.109416, 0.119718, 0.119718, 0.138451, 0.14783]"
CCC(C)NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,"[-0.324315, -0.132533, 0.220367, -0.389549, -0.412487, 0.562268, -0.694965, -0.11818, -0.165953, 0.098307, -0.094518, 0.096165, 0.088607, -0.12796, -0.053671, -0.087129, -0.070621, -0.155955, 1.16848, -0.679194, -0.679194, -0.354185, 0.101662, 0.101662, 0.101662, 0.076479, 0.076479, 0.05316, 0.116944, 0.116944, 0.116944, 0.339911, 0.170138, 0.132724, 0.125419, 0.128254, 0.130667, 0.208583, 0.208583]"
Cc1[nH]c(C)c(Br)c(=O)c1Br,"[-0.409652, 0.298488, -0.291042, 0.298488, -0.409652, -0.152688, -0.078316, 0.396773, -0.679945, -0.152688, -0.078234, 0.147878, 0.147878, 0.147878, 0.371197, 0.147878, 0.147878, 0.147878]"
Cc1c(C)n(C(C)C2CCCO2)c2ncnc(N)c12,"[-0.348065, -0.001642, 0.12607, -0.383003, -0.124424, 0.115166, -0.389813, 0.168639, -0.196491, -0.152241, 0.076041, -0.384163, 0.298159, -0.56129, 0.275144, -0.625906, 0.487379, -0.651632, -0.256343, 0.11885, 0.11885, 0.11885, 0.131557, 0.131557, 0.131557, 0.061916, 0.124402, 0.124402, 0.124402, 0.051526, 0.091979, 0.091979, 0.084561, 0.084561, 0.057256, 0.057256, 0.076678, 0.373138, 0.373138]"
CCS(=O)(=O)c1ccccc1C(=O)Nc1nccn2ccnc12,"[-0.293217, -0.270478, 1.140728, -0.68029, -0.654177, -0.129287, -0.076693, -0.076788, -0.050407, -0.101384, -0.034979, 0.562778, -0.588699, -0.415974, 0.330683, -0.404402, 0.008906, -0.072875, 0.098917, -0.134, 0.017457, -0.490851, 0.153796, 0.124269, 0.124269, 0.124269, 0.15706, 0.15706, 0.133988, 0.131219, 0.124168, 0.143288, 0.356932, 0.120078, 0.161305, 0.167952, 0.135382]"
CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(C)=O)c12,"[-0.364645, 0.12011, -0.292166, 0.60735, -0.588405, -0.28889, 0.233169, -0.406671, 0.010617, -0.225948, 0.022343, 0.114817, -0.365048, -0.310654, 0.223874, -0.538967, 0.076789, -0.290694, 0.740222, -0.508993, -0.6501, -0.071731, 0.117392, 0.117392, 0.117392, 0.066223, 0.066223, 0.139098, 0.139098, 0.139098, 0.125017, 0.125017, 0.125017, 0.121323, 0.121323, 0.121323, 0.147259, 0.463748, 0.167228, 0.167228, 0.167228]"
Cc1c(C(=O)NC(C)C)oc2ccc3c(c12)C(O)CC(C)(C)O3,"[-0.353725, 0.085332, 5.5e-05, 0.521815, -0.710998, -0.417904, 0.248362, -0.390205, -0.390205, -0.170351, 0.187624, -0.177029, -0.186367, 0.216499, -0.113133, -0.080794, 0.260472, -0.620481, -0.307293, 0.395115, -0.426494, -0.426494, -0.328806, 0.122493, 0.122493, 0.122493, 0.340373, 0.052524, 0.11363, 0.11363, 0.11363, 0.11363, 0.11363, 0.11363, 0.151782, 0.133453, 0.039036, 0.442725, 0.109742, 0.109742, 0.126062, 0.126062, 0.126062, 0.126062, 0.126062, 0.126062]"
CCOc1ccc(C(=[NH2+])N2CC[NH+](C)CC2)c2ccccc12,"[-0.365767, 0.119498, -0.238954, 0.238016, -0.257434, -0.072362, -0.128955, 0.438303, -0.582373, -0.09621, -0.077872, -0.070757, 0.037907, -0.243236, -0.070757, -0.077872, 0.059076, -0.147984, -0.080539, -0.096697, -0.119834, -0.037601, 0.118244, 0.118244, 0.118244, 0.067458, 0.067458, 0.137788, 0.137156, 0.401263, 0.401263, 0.132118, 0.132118, 0.137006, 0.137006, 0.3413, 0.145259, 0.145259, 0.145259, 0.137006, 0.137006, 0.132118, 0.132118, 0.111326, 0.113839, 0.114278, 0.112275]"
COC(=O)C1([NH3+])CCOc2c(C)cc(Cl)cc21,"[-0.136731, -0.216598, 0.540692, -0.539745, 0.162124, -0.477767, -0.252934, 0.065511, -0.250538, 0.171097, 0.088858, -0.359508, -0.206902, 0.145856, -0.145453, -0.202579, -0.09856, 0.123035, 0.123035, 0.123035, 0.403969, 0.403969, 0.403969, 0.143636, 0.143636, 0.08637, 0.08637, 0.124639, 0.124639, 0.124639, 0.140582, 0.15765]"
O=C1N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1,"[-0.57839, 0.640114, -0.277948, 0.179195, -0.166694, -0.0839, -0.09563, -0.0839, -0.166694, 0.62246, -0.575329, -0.455769, 0.62246, -0.575329, -0.277948, 0.179195, -0.166694, -0.0839, -0.09563, -0.0839, -0.166694, 0.136752, 0.116113, 0.111771, 0.116113, 0.136752, 0.227958, 0.227958, 0.136752, 0.116113, 0.111771, 0.116113, 0.136752]"
NC(=O)C1c2ccccc2C(=O)N1c1ccccc1,"[-0.669118, 0.614407, -0.697011, -0.067747, 0.060033, -0.134973, -0.069818, -0.099266, -0.081927, -0.10208, 0.500688, -0.598149, -0.184154, 0.200941, -0.197141, -0.078051, -0.122379, -0.078051, -0.197141, 0.394178, 0.394178, 0.154464, 0.129494, 0.118602, 0.118892, 0.11949, 0.120892, 0.111292, 0.107272, 0.111292, 0.120892]"
n1c2c(n3c1CNN[C@H]3c1ccccc1)cccc2,"[-0.621336, 0.15999, 0.098531, -0.135863, 0.339385, -0.092354, -0.367816, -0.388002, 0.191877, 0.027316, -0.131074, -0.094369, -0.0948, -0.094369, -0.131074, -0.172849, -0.104943, -0.11957, -0.167871, 0.106301, 0.106301, 0.31439, 0.318315, 0.052757, 0.108026, 0.110467, 0.107346, 0.110467, 0.108026, 0.114334, 0.109935, 0.108382, 0.124143]"
Clc1c(F)c(C#N)c(F)c2c(N)nc(N)nc12,"[-0.080502, -0.079097, 0.263184, -0.11258, -0.228463, 0.344645, -0.501285, 0.314933, -0.111581, -0.26476, 0.524682, -0.6257, -0.644188, 0.639859, -0.655026, -0.609133, 0.277764, 0.382466, 0.382466, 0.391157, 0.391157]"
Cc1nn(-c2ccccn2)c(C)c1N1CC[NH+](Cc2ccco2)CC1,"[-0.379771, 0.198028, -0.496343, 0.050346, 0.311007, -0.20132, -0.013265, -0.145402, 0.124664, -0.459952, 0.122168, -0.38651, -0.059338, -0.192302, -0.047543, -0.06501, 0.002886, -0.130318, 0.172929, -0.233495, -0.205194, 0.031305, -0.171078, -0.057594, -0.056536, 0.132168, 0.132168, 0.132168, 0.151728, 0.130889, 0.130176, 0.100672, 0.137172, 0.137172, 0.137172, 0.091357, 0.091357, 0.127307, 0.127307, 0.33378, 0.153706, 0.153706, 0.169751, 0.150408, 0.130146, 0.127307, 0.127307, 0.091357, 0.091357]"
O=C(OC)NC(=O)C[C@@H]1c2c(cccc2)C(=O)N(CC)C1=O,"[-0.64993, 0.779838, -0.282905, -0.123819, -0.521112, 0.653816, -0.581603, -0.30309, -0.124605, 0.086559, -0.118935, -0.075742, -0.097901, -0.053225, -0.14173, 0.531032, -0.582374, -0.222032, 0.042748, -0.350731, 0.548406, -0.58539, 0.114537, 0.114537, 0.114537, 0.392922, 0.158853, 0.158853, 0.126229, 0.116716, 0.116918, 0.11993, 0.117357, 0.0861, 0.0861, 0.116378, 0.116378, 0.116378]"
CCc1cc(C)c(C(=O)N2CC(CO)OCC2C)o1,"[-0.313287, -0.153873, 0.258766, -0.340858, 0.12302, -0.352469, -0.027947, 0.472823, -0.672747, -0.164182, -0.091451, 0.148014, 0.059642, -0.617009, -0.357769, 0.012991, 0.127141, -0.392097, -0.181243, 0.106617, 0.106617, 0.106617, 0.103393, 0.103393, 0.168319, 0.124092, 0.124092, 0.124092, 0.094812, 0.094812, 0.059256, 0.060556, 0.060556, 0.441769, 0.081176, 0.081176, 0.059026, 0.120722, 0.120722, 0.120722]"
O=C([O-])C(CO)Nc1ncc(Br)c2cccc(F)c12,"[-0.825435, 0.688047, -0.787685, -0.02524, 0.095541, -0.617848, -0.370153, 0.394113, -0.464426, 0.053485, -0.042731, -0.134865, 0.090928, -0.172102, -0.034231, -0.255496, 0.288566, -0.144373, -0.177838, 0.079674, 0.071041, 0.071041, 0.423605, 0.302297, 0.1045, 0.109672, 0.12467, 0.155243]"
ClC1=C(C(=S)Nc2ccccc2)N(Cc2ccccc2)[N]N1[O],"[0.005623, 0.017432, -0.006102, 0.287718, -0.50592, -0.276804, 0.206747, -0.174466, -0.084329, -0.098845, -0.084329, -0.174466, 0.166172, -0.094169, 0.067852, -0.141101, -0.087031, -0.095948, -0.087031, -0.141101, -0.285851, 0.402795, -0.621077, 0.372484, 0.130213, 0.115806, 0.11253, 0.115806, 0.130213, 0.135241, 0.135241, 0.115704, 0.109512, 0.106267, 0.109512, 0.115704]"
NC(=O)C1([NH2+]C2CCCCC2)CCc2ccccc2C1,"[-0.671126, 0.573849, -0.647549, 0.145616, -0.295487, 0.154046, -0.192087, -0.116013, -0.132195, -0.116013, -0.192087, -0.209641, -0.154113, 0.055388, -0.1584, -0.103382, -0.110928, -0.153533, 0.066207, -0.24345, 0.392885, 0.392885, 0.356978, 0.356978, 0.0918, 0.094293, 0.094293, 0.075378, 0.075378, 0.071541, 0.071541, 0.075378, 0.075378, 0.094293, 0.094293, 0.110261, 0.110261, 0.095566, 0.095566, 0.110128, 0.104666, 0.104666, 0.112275, 0.122111, 0.122111]"
CC(C)N(Cc1ccccc1)C(=O)c1cn(C)n2cccc2c1=O,"[-0.388561, 0.214767, -0.388561, -0.180787, -0.053797, 0.078128, -0.1484, -0.094931, -0.109622, -0.094931, -0.1484, 0.522874, -0.674425, -0.271969, -0.002409, 0.121965, -0.276577, 0.119892, -0.115759, -0.169686, -0.207874, -0.037132, 0.389527, -0.624855, 0.117808, 0.117808, 0.117808, 0.053081, 0.117808, 0.117808, 0.117808, 0.097584, 0.097584, 0.108499, 0.105196, 0.104852, 0.105196, 0.108499, 0.174295, 0.146472, 0.146472, 0.146472, 0.155392, 0.142953, 0.142124]"
Cc1c(Cl)nnc(N(C)Cc2cscn2)c1C,"[-0.369163, 0.073741, 0.199494, -0.101665, -0.309933, -0.281395, 0.242652, -0.146601, -0.218869, -0.084985, 0.212024, -0.268318, 0.098353, 0.021507, -0.432076, 0.057792, -0.369068, 0.136355, 0.136355, 0.136355, 0.108462, 0.108462, 0.108462, 0.087749, 0.087749, 0.197762, 0.165007, 0.134596, 0.134596, 0.134596]"
OCCCn1cnc(-c2ccccc2)c1-c1cccn1-c1ccccn1,"[-0.646439, 0.13948, -0.188057, -0.031523, 0.000496, 0.103691, -0.547283, 0.099152, 0.053861, -0.13971, -0.093961, -0.10803, -0.097135, -0.132766, -0.018345, 0.074827, -0.209962, -0.200011, -0.068604, -0.075585, 0.32209, -0.204343, -0.012788, -0.153975, 0.112765, -0.43359, 0.438716, 0.046375, 0.053222, 0.080625, 0.091263, 0.079017, 0.106901, 0.144377, 0.09972, 0.109238, 0.105446, 0.109521, 0.10184, 0.14194, 0.135374, 0.125441, 0.129563, 0.129891, 0.129826, 0.097449]"
O1[C@@H]2c3c4n(C)ccc4c(N4CCC4)cc3[C@H]1CC2,"[-0.433577, 0.177854, -0.150775, 0.087461, 0.019033, -0.217572, -0.078211, -0.284047, -0.088517, 0.146035, -0.215769, -0.016663, -0.172862, -0.016663, -0.296431, 0.000162, 0.169894, -0.187074, -0.191572, 0.076224, 0.119231, 0.119231, 0.119231, 0.133887, 0.129042, 0.073757, 0.073757, 0.093013, 0.093013, 0.073757, 0.073757, 0.123828, 0.084063, 0.091011, 0.091011, 0.090738, 0.090738]"
Cl/C([N+]([O-])=O)=C\C([N+]([O-])=O)=C1/Nc2c(ccc(C)c2)N1,"[-0.047236, 0.073227, 0.580453, -0.424798, -0.438612, -0.130432, -0.108518, 0.588911, -0.535043, -0.528561, 0.343075, -0.311011, 0.158181, 0.138458, -0.170286, -0.157713, 0.167448, -0.374727, -0.24661, -0.316099, 0.183551, 0.389071, 0.1479, 0.117814, 0.121598, 0.121598, 0.121598, 0.148109, 0.388658]"
Cc1cccc(S(=O)(=O)Nc2nncs2)c1Br,"[-0.377156, 0.134725, -0.109475, -0.072721, -0.080017, -0.152454, 1.207578, -0.588761, -0.588761, -0.499005, 0.345304, -0.388577, -0.25593, -0.015527, 0.067651, 0.046205, -0.06766, 0.130489, 0.130489, 0.130489, 0.134883, 0.129582, 0.140843, 0.411177, 0.18663]"
COC(=O)c1cnc(C(C#N)c2cccn2C)c2ccccc12,"[-0.130131, -0.237023, 0.617735, -0.606296, -0.156088, 0.086013, -0.388933, 0.248538, -0.137299, 0.362592, -0.538517, 0.064796, -0.24825, -0.229512, -0.110487, 0.061922, -0.241573, -0.024875, -0.11243, -0.077767, -0.064211, -0.13924, 0.093362, 0.117342, 0.117342, 0.117342, 0.112024, 0.177974, 0.140246, 0.135015, 0.133694, 0.128501, 0.128501, 0.128501, 0.109448, 0.122386, 0.122184, 0.117174]"
C=CCN1CCN(S(C)(=O)=O)[C@H](C(=O)NCc2ccccc2)C1,"[-0.351875, -0.055874, -0.036476, -0.192423, -0.047292, -0.029835, -0.334809, 1.276339, -0.555497, -0.662121, -0.662121, -0.001313, 0.517993, -0.638365, -0.372504, -0.014533, 0.076335, -0.150685, -0.098031, -0.111141, -0.098031, -0.150685, -0.076352, 0.139465, 0.139465, 0.102735, 0.079118, 0.079118, 0.080534, 0.080534, 0.087831, 0.087831, 0.210877, 0.210877, 0.210877, 0.097466, 0.264641, 0.091351, 0.091351, 0.108436, 0.10689, 0.106943, 0.10689, 0.108436, 0.088816, 0.088816]"
CC(C)CC([NH3+])C1CN(C(=O)OC(C)(C)C)CCO1,"[-0.3654, 0.125824, -0.3654, -0.233275, 0.132335, -0.448767, 0.120052, -0.095429, -0.222171, 0.699816, -0.669957, -0.354719, 0.45537, -0.432057, -0.432057, -0.432057, -0.071174, 0.039634, -0.323375, 0.104881, 0.104881, 0.104881, 0.050181, 0.104881, 0.104881, 0.104881, 0.100798, 0.100798, 0.088312, 0.388463, 0.388463, 0.388463, 0.071114, 0.093973, 0.093973, 0.12598, 0.12598, 0.12598, 0.12598, 0.12598, 0.12598, 0.12598, 0.12598, 0.12598, 0.094535, 0.094535, 0.078043, 0.078043]"
O=C(NCc1ncccc1)[C@]1(Cc2ccccc2)N(C(=O)C)[C@H](C)C=C1,"[-0.652173, 0.512971, -0.384199, -0.060864, 0.234248, -0.453461, 0.112649, -0.156574, -0.022966, -0.189686, 0.14658, -0.252012, 0.115212, -0.143602, -0.095093, -0.115067, -0.100607, -0.150453, -0.24499, 0.609811, -0.673409, -0.486737, 0.18344, -0.389311, -0.120645, -0.180248, 0.353037, 0.114793, 0.098325, 0.090121, 0.126303, 0.123141, 0.128441, 0.112887, 0.112134, 0.103807, 0.104401, 0.105194, 0.105815, 0.108629, 0.164042, 0.151841, 0.154431, 0.063552, 0.126281, 0.116438, 0.120999, 0.143207, 0.129368]"
COC(=O)C(C)(Cc1ccccc1OC)[NH2+]C1CC1,"[-0.138943, -0.202424, 0.547406, -0.552795, 0.180482, -0.424382, -0.240431, -0.000989, -0.128734, -0.139183, -0.074248, -0.242485, 0.207956, -0.206044, -0.130356, -0.266403, 0.111529, -0.254146, -0.246165, 0.119658, 0.11762, 0.128416, 0.146289, 0.138238, 0.137873, 0.130285, 0.123864, 0.110764, 0.105613, 0.106505, 0.126922, 0.111881, 0.100842, 0.100877, 0.371669, 0.369276, 0.106198, 0.143081, 0.131446, 0.141286, 0.131754]"
O=C(C1=CC[C@]23c4c(ccc(O)c4)C[C@H]([N@@H+](C)CC2)[C@H]3C1)CCCC,"[-0.564623, 0.490672, -0.070687, -0.046582, -0.184427, 0.08856, 0.024085, 0.022781, -0.120655, -0.257524, 0.334598, -0.574123, -0.284651, -0.232803, 0.106424, 0.001714, -0.247609, -0.028452, -0.214849, -0.072437, -0.167709, -0.275261, -0.106797, -0.073113, -0.326884, 0.115746, 0.109827, 0.113756, 0.116291, 0.141835, 0.462112, 0.13148, 0.121212, 0.11001, 0.092717, 0.339881, 0.146502, 0.144897, 0.142911, 0.100594, 0.119321, 0.096811, 0.116085, 0.083984, 0.089331, 0.094241, 0.118455, 0.116614, 0.068618, 0.067459, 0.064773, 0.06457, 0.097619, 0.098047, 0.094654]"
Cn1ncc2c1C1(CC[NH+](Cc3ccccc3)C1)C[NH2+]C2,"[-0.264806, 0.202888, -0.431912, -0.042049, -0.082185, 0.002651, 0.084807, -0.217101, -0.033497, 0.009004, -0.105111, 0.067227, -0.153172, -0.094324, -0.097334, -0.093812, -0.150751, -0.104395, -0.078303, -0.172993, -0.013284, 0.136957, 0.136957, 0.136957, 0.145167, 0.124796, 0.124796, 0.119708, 0.119708, 0.31971, 0.138881, 0.138881, 0.127858, 0.110334, 0.109782, 0.110334, 0.127858, 0.139895, 0.139895, 0.140069, 0.140069, 0.363939, 0.363939, 0.12598, 0.12598]"
COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@H]2C1,"[-0.123158, -0.280712, 0.134154, -0.064419, -0.064419, 0.134154, -0.280712, -0.123158, -0.019887, -0.13287, -0.103404, -0.103404, -0.13287, -0.019887, 0.003997, -0.153227, -0.153227, 0.003997, -0.194957, 0.098752, 0.098752, 0.098752, 0.098752, 0.098752, 0.098752, 0.10727, 0.107965, 0.107965, 0.10727, 0.075174, 0.078844, 0.078844, 0.078844, 0.078844, 0.075174, 0.092654, 0.092654]"
CC[NH+]1CCc2nn(-c3nc4ccccc4o3)c(N)c2C1,"[-0.364902, 0.016196, -0.021172, -0.032409, -0.195519, 0.221756, -0.492784, -0.044888, 0.497538, -0.566433, 0.148918, -0.153177, -0.109736, -0.092417, -0.192542, 0.177668, -0.226139, 0.349808, -0.634951, -0.231727, -0.028009, 0.126454, 0.126454, 0.126454, 0.10777, 0.10777, 0.333656, 0.123091, 0.123091, 0.129053, 0.129053, 0.134351, 0.114726, 0.115614, 0.152278, 0.382681, 0.382681, 0.129873, 0.129873]"
CCOC(=O)[C@]12CC=CCN(S(C)(=O)=O)[C@H]1CCC2,"[-0.373074, 0.119674, -0.257864, 0.595374, -0.6131, -0.018434, -0.157131, -0.092422, -0.15661, 0.0085, -0.333202, 1.265492, -0.556812, -0.668209, -0.668209, 0.0996, -0.192572, -0.12374, -0.168098, 0.120102, 0.120102, 0.120102, 0.074438, 0.074438, 0.092623, 0.092623, 0.097153, 0.102969, 0.096519, 0.096519, 0.211513, 0.211513, 0.211513, 0.063976, 0.088762, 0.088762, 0.075078, 0.075078, 0.088527, 0.088527]"
Cn1nnnc1SCc1c(-c2ccccc2)nc2sccn12,"[-0.259188, 0.165546, -0.188272, -0.124197, -0.353735, 0.185818, -0.017417, -0.18448, 0.045892, 0.11279, 0.047739, -0.131469, -0.088198, -0.10151, -0.094538, -0.131576, -0.556166, 0.228353, 0.081204, -0.22205, -0.021103, -0.026737, 0.148349, 0.148349, 0.148349, 0.144107, 0.144107, 0.103517, 0.109462, 0.108194, 0.109462, 0.103517, 0.200061, 0.165819]"
c1ccc(-n2cc(NC3(c4ccccc4)CC3)cn2)cc1,"[-0.119763, -0.07723, -0.180546, 0.144597, 0.162636, -0.197115, 0.153517, -0.47966, 0.232359, 0.033087, -0.139087, -0.099649, -0.108755, -0.099649, -0.139087, -0.284679, -0.284679, -0.089871, -0.393252, -0.180546, -0.07723, 0.109341, 0.113742, 0.12198, 0.16913, 0.307416, 0.110587, 0.107287, 0.106209, 0.107287, 0.110587, 0.121518, 0.121518, 0.121518, 0.121518, 0.139238, 0.12198, 0.113742]"
O=S(=O)(CCSc1cccc(F)c1)c1ccccc1,"[-0.66491, 1.136235, -0.66491, -0.310516, -0.112604, -0.130479, 0.098617, -0.171848, -0.050496, -0.237466, 0.311724, -0.166113, -0.275606, -0.125482, -0.078377, -0.088578, -0.059194, -0.088578, -0.078377, 0.172208, 0.172208, 0.110886, 0.110886, 0.128943, 0.122076, 0.149499, 0.153424, 0.130397, 0.126844, 0.122344, 0.126844, 0.130397]"
Cc1nc(Cl)c(Cl)n1CCOc1ccccc1,"[-0.429135, 0.381823, -0.578964, 0.136235, -0.081365, 0.044448, -0.043296, -0.06479, -0.060743, 0.036114, -0.266232, 0.265475, -0.237022, -0.069723, -0.147919, -0.069723, -0.237022, 0.152219, 0.152219, 0.152219, 0.113205, 0.113205, 0.078787, 0.078787, 0.130771, 0.107052, 0.105556, 0.107052, 0.130771]"
CCOC(=O)c1nc(C(N)=O)oc1C(F)(F)F,"[-0.363493, 0.116245, -0.266201, 0.590493, -0.564858, 0.030091, -0.375721, 0.278043, 0.566483, -0.646188, -0.659733, -0.116484, 0.015543, 0.753243, -0.232217, -0.232217, -0.232217, 0.121026, 0.121026, 0.121026, 0.082337, 0.082337, 0.405718, 0.405718]"
Nc1nnnn1NC(=O)C12CC3CC(CC(C3)C1)C2,"[-0.620228, 0.485153, -0.491003, -0.083129, -0.222018, 0.092198, -0.344944, 0.519001, -0.576691, 0.036023, -0.207248, 0.047058, -0.193473, 0.047058, -0.193473, 0.047058, -0.193473, -0.207248, -0.207248, 0.400857, 0.400857, 0.346061, 0.08673, 0.08673, 0.051809, 0.073841, 0.073841, 0.051809, 0.073841, 0.073841, 0.051809, 0.073841, 0.073841, 0.08673, 0.08673, 0.08673, 0.08673]"
CS(=O)c1nncn1-c1nc2cc(C(F)(F)F)ccc2s1,"[-0.469199, 0.649204, -0.690693, 0.12398, -0.270498, -0.291129, 0.156544, -0.049552, 0.271902, -0.407895, 0.199851, -0.142493, -0.12754, 0.76528, -0.255919, -0.255919, -0.255919, -0.089939, -0.104117, 0.000393, 0.046977, 0.19074, 0.19074, 0.19074, 0.180114, 0.154945, 0.140695, 0.148707]"
CSc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)s1,"[-0.354275, -0.014943, 0.166881, -0.453706, 0.479496, -0.633385, -0.412803, 1.10779, -0.650424, -0.650424, -0.130814, -0.079856, -0.150549, 0.19125, -0.38529, -0.150549, -0.079856, 0.085749, 0.152386, 0.152386, 0.152386, 0.386574, 0.386574, 0.124757, 0.126854, 0.127393, 0.127393, 0.127393, 0.126854, 0.124757]"
O=C1N[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N1,"[-0.78561, 0.71227, -0.511447, 0.254098, -0.243426, 0.112072, -0.159734, -0.093749, -0.113306, -0.094175, -0.162144, -0.178298, -0.202757, 0.485046, -0.635389, 0.05793, -0.211753, 0.107647, -0.161743, -0.095772, -0.11625, -0.09573, -0.155673, -0.465184, 0.363837, 0.066684, 0.126308, 0.114317, 0.113188, 0.106398, 0.106988, 0.107151, 0.122742, 0.11878, 0.102886, 0.11766, 0.091503, 0.107387, 0.101506, 0.117013, 0.106352, 0.10698, 0.106151, 0.116791, 0.332457]"
Brc1c(/C=N/NC(=O)c2ccncc2)c(O)c(OC)cc1,"[-0.153932, 0.071658, -0.10194, 0.063248, -0.163358, -0.260604, 0.533255, -0.629776, 0.006626, -0.156056, 0.111012, -0.418185, 0.11287, -0.150129, 0.199282, -0.50309, 0.126923, -0.21113, -0.128958, -0.191518, -0.154485, 0.120836, 0.342026, 0.141266, 0.102723, 0.102723, 0.141266, 0.449453, 0.107885, 0.107885, 0.107885, 0.143539, 0.130795]"
COC(=O)c1ccccc1C1C=CC(n2cc(C)c(=O)[nH]c2=O)O1,"[-0.126827, -0.246841, 0.593993, -0.588057, -0.118001, -0.09032, -0.096702, -0.057576, -0.135607, 0.038629, 0.163058, -0.13304, -0.187561, 0.297863, -0.19083, 0.036953, -0.083562, -0.340823, 0.573418, -0.649586, -0.468488, 0.672162, -0.678387, -0.359054, 0.115168, 0.115168, 0.115168, 0.121162, 0.117755, 0.113864, 0.112334, 0.076032, 0.14455, 0.166053, 0.079619, 0.127577, 0.123554, 0.123554, 0.123554, 0.400075]"
O=C([O-])c1ccc2c(=O)c(S(=O)(=O)c3ccccc3)c(O)[nH]c2c1,"[-0.812242, 0.710677, -0.811563, -0.006319, -0.140326, -0.062459, -0.12957, 0.440541, -0.595934, -0.469664, 1.157163, -0.689392, -0.689392, -0.114946, -0.070147, -0.094962, -0.063042, -0.094962, -0.070147, 0.556565, -0.493623, -0.372999, 0.243455, -0.224275, 0.129032, 0.112728, 0.122097, 0.123158, 0.11905, 0.123158, 0.122097, 0.491468, 0.397715, 0.157059]"
[O-]C(=O)c1nc2c(nc1Nc1ccc(CC([O-])=O)cc1)cccc2,"[-0.802855, 0.66333, -0.738957, 0.022308, -0.362345, 0.142555, 0.185001, -0.43794, 0.349101, -0.372925, 0.230996, -0.203474, -0.15094, 0.110897, -0.319645, 0.748707, -0.82143, -0.858035, -0.140188, -0.204685, -0.183817, -0.069611, -0.108294, -0.151012, 0.302627, 0.129778, 0.114416, 0.125488, 0.107553, 0.11178, 0.108454, 0.127269, 0.113527, 0.114283, 0.118081]"
O=C1c2c(cc(OC)c(OC)c2O)O[C@@H]2[C@]1(O)c1c(cccc1)OC2,"[-0.529356, 0.425409, -0.304035, 0.301688, -0.391202, 0.238264, -0.187812, -0.13083, -0.042385, -0.242021, -0.132961, 0.273807, -0.488589, -0.240858, 0.085701, 0.16197, -0.592176, -0.114955, 0.235463, -0.222251, -0.067473, -0.138013, -0.096346, -0.269905, 0.014887, 0.165907, 0.114106, 0.114106, 0.114106, 0.102193, 0.102193, 0.102193, 0.442453, 0.095736, 0.44328, 0.135601, 0.110957, 0.109067, 0.115841, 0.093119, 0.093119]"
Cn1c(N2CC(O)CC2C2CCCCC2)c(C#N)c(=O)n(C)c1=O,"[-0.221914, -0.098058, 0.339342, -0.25594, -0.082055, 0.27275, -0.657775, -0.256066, 0.107496, -0.024592, -0.153334, -0.117123, -0.118911, -0.117123, -0.153334, -0.299321, 0.356692, -0.500573, 0.536559, -0.607554, -0.160027, -0.206831, 0.598109, -0.600457, 0.133409, 0.133409, 0.133409, 0.088453, 0.088453, 0.029741, 0.442597, 0.104708, 0.104708, 0.042808, 0.050272, 0.073092, 0.073092, 0.064452, 0.064452, 0.06181, 0.06181, 0.064452, 0.064452, 0.073092, 0.073092, 0.131426, 0.131426, 0.131426]"
Cc1cc(C[NH3+])n(Cc2cccc(Br)c2)n1,"[-0.383927, 0.269703, -0.365453, 0.09594, 0.001808, -0.42434, 0.136502, -0.10244, 0.095135, -0.156873, -0.061598, -0.153125, 0.124453, -0.143275, -0.19445, -0.488642, 0.127989, 0.134294, 0.127986, 0.177452, 0.117237, 0.121054, 0.405886, 0.396967, 0.393418, 0.112495, 0.125414, 0.124094, 0.118966, 0.132354, 0.134977]"
O=C(N/N=C(/Cc1ccccc1)CC)CCn1nnc2c1cccc2,"[-0.658522, 0.596324, -0.263281, -0.329147, 0.273458, -0.257188, 0.112668, -0.154938, -0.094767, -0.113667, -0.094767, -0.154938, -0.163325, -0.309691, -0.303203, -0.029535, 0.108297, -0.158347, -0.355748, 0.126146, 0.07135, -0.166449, -0.077564, -0.103702, -0.137828, 0.332944, 0.110645, 0.110645, 0.109972, 0.10709, 0.106592, 0.10709, 0.109972, 0.101062, 0.101062, 0.109384, 0.109384, 0.109384, 0.143052, 0.143052, 0.109637, 0.109637, 0.137671, 0.118591, 0.116745, 0.134752]"
Cc1nc2ccccn2c1C(=O)NCC(c1cccn1C)[NH+](C)C,"[-0.393337, 0.28334, -0.605845, 0.313951, -0.199163, -0.051199, -0.159053, 0.012706, 0.028486, -0.16425, 0.546619, -0.651043, -0.387594, -0.036041, 0.017023, 0.009031, -0.224401, -0.213665, -0.097654, 0.060026, -0.24968, 0.101142, -0.259338, -0.259338, 0.135376, 0.135376, 0.135376, 0.152436, 0.125248, 0.139587, 0.12997, 0.305172, 0.108763, 0.108763, 0.113301, 0.143555, 0.132124, 0.132577, 0.127608, 0.127608, 0.127608, 0.331797, 0.144505, 0.144505, 0.144505, 0.144505, 0.144505, 0.144505]"
CC12CC(NC(=O)N1)c1cc(Cl)cc(Cl)c1O2,"[-0.442764, 0.496328, -0.319203, 0.159572, -0.509578, 0.720527, -0.727749, -0.54303, 0.008319, -0.213757, 0.15874, -0.141357, -0.23938, 0.066824, -0.101914, 0.145075, -0.362707, 0.143986, 0.143986, 0.143986, 0.136133, 0.136133, 0.073459, 0.388234, 0.36921, 0.15742, 0.153507]"
s1cc([C@]2(CC)O[C@@H]([C@H]3[NH2+]CCCC3)CO2)cc1,"[0.083775, -0.22071, -0.03364, 0.428347, -0.198479, -0.310133, -0.353468, 0.119256, 0.071126, -0.211609, -0.00038, -0.159472, -0.128811, -0.186117, -0.003894, -0.354865, -0.147123, -0.195661, 0.16398, 0.098004, 0.100995, 0.102617, 0.108065, 0.099964, 0.075717, 0.103444, 0.353982, 0.358581, 0.110309, 0.102216, 0.095713, 0.09011, 0.083301, 0.077534, 0.101986, 0.096622, 0.071442, 0.110416, 0.134214, 0.162647]"
Cc1cc(-c2cccc3c2NCC3)c(F)c2c1NC(C)(C)C(O)C2C,"[-0.358786, 0.033877, -0.176423, -0.086359, -0.025111, -0.160919, -0.15493, -0.165152, 0.017826, 0.132284, -0.438705, 0.037495, -0.175772, 0.199231, -0.149514, -0.155067, 0.150849, -0.447282, 0.284959, -0.411689, -0.411689, 0.154427, -0.614615, 0.006414, -0.365314, 0.11773, 0.11773, 0.11773, 0.105168, 0.11149, 0.103675, 0.115614, 0.299876, 0.05941, 0.05941, 0.091884, 0.091884, 0.294143, 0.120022, 0.120022, 0.120022, 0.120022, 0.120022, 0.120022, 0.05932, 0.410926, 0.067264, 0.112194, 0.112194, 0.112194]"
CCOC(=O)c1c[nH]c2c(Cl)ccc(NC(C)=O)c2c1=O,"[-0.36567, 0.126378, -0.299955, 0.635222, -0.635447, -0.301809, 0.146312, -0.231619, 0.164449, 0.03477, -0.09732, -0.09879, -0.192654, 0.250782, -0.422871, 0.684704, -0.496503, -0.694984, -0.18592, 0.436457, -0.571547, 0.11814, 0.11814, 0.11814, 0.070605, 0.070605, 0.157614, 0.351341, 0.150044, 0.149476, 0.315948, 0.165321, 0.165321, 0.165321]"
CC1(C)CC(O)CC(C)(CNC2=NS(=O)(=O)c3ccccc32)C1,"[-0.387306, 0.239043, -0.387306, -0.261349, 0.275801, -0.675689, -0.25093, 0.175434, -0.394273, -0.05887, -0.293167, 0.426645, -0.708591, 1.225431, -0.650958, -0.650958, -0.129645, -0.072217, -0.06388, -0.066671, -0.084243, -0.022626, -0.234932, 0.107069, 0.107069, 0.107069, 0.107069, 0.107069, 0.107069, 0.089808, 0.089808, 0.027658, 0.433441, 0.09139, 0.09139, 0.111396, 0.111396, 0.111396, 0.094673, 0.094673, 0.351642, 0.15049, 0.12953, 0.128665, 0.132844, 0.084321, 0.084321]"
COc1ccc(N2c3ncccc3-n3cccc3C2CO)cc1,"[-0.126082, -0.256295, 0.251547, -0.216287, -0.156528, 0.146828, -0.196938, 0.272431, -0.452253, 0.087329, -0.172811, -0.121602, 0.04704, 0.011017, -0.115449, -0.209203, -0.256366, 0.061146, 0.035147, 0.079057, -0.605352, -0.156528, -0.216287, 0.104463, 0.104463, 0.104463, 0.131988, 0.119347, 0.092362, 0.125449, 0.146057, 0.133789, 0.134962, 0.147656, 0.102178, 0.068628, 0.068628, 0.430669, 0.119347, 0.131988]"
O=C(CC1Cn2cccc2C1=O)Nc1cccc2ccccc12,"[-0.714996, 0.615731, -0.290395, -0.07547, -0.05783, 0.034393, -0.036988, -0.199739, -0.155237, -0.04155, 0.393664, -0.567408, -0.427233, 0.168109, -0.165178, -0.082286, -0.142095, 0.073112, -0.142095, -0.097956, -0.090365, -0.138449, -0.012546, 0.121408, 0.121408, 0.107059, 0.107656, 0.107656, 0.141954, 0.138919, 0.138246, 0.365708, 0.128458, 0.113272, 0.114411, 0.114411, 0.108205, 0.111552, 0.112486]"
CC1(C(O)C(O)CO)OC(O)(C(=O)[O-])CC(O)C1NC(=O)CO,"[-0.427778, 0.241964, 0.093565, -0.560641, 0.159713, -0.62788, 0.057889, -0.630524, -0.387744, 0.388197, -0.613599, 0.619155, -0.785591, -0.772169, -0.311574, 0.242448, -0.630333, 0.014285, -0.41636, 0.545883, -0.637066, -0.019547, -0.609631, 0.134202, 0.134202, 0.134202, 0.046563, 0.365899, 0.05799, 0.443015, 0.069032, 0.069032, 0.413805, 0.40346, 0.120048, 0.120048, 0.044031, 0.439138, 0.075927, 0.347064, 0.10832, 0.10832, 0.43304]"
CC1(O)CCOCC1[NH2+]CC[NH2+]C1COCCC1(C)O,"[-0.447538, 0.367098, -0.654547, -0.265055, 0.081245, -0.323033, 0.003387, 0.0167, -0.209236, -0.038192, -0.038192, -0.209236, 0.0167, 0.003387, -0.323033, 0.081245, -0.265055, 0.367098, -0.447538, -0.654547, 0.134453, 0.134453, 0.134453, 0.44896, 0.103465, 0.103465, 0.06463, 0.06463, 0.093842, 0.093842, 0.112921, 0.351428, 0.351428, 0.1386, 0.1386, 0.1386, 0.1386, 0.351428, 0.351428, 0.112921, 0.093842, 0.093842, 0.06463, 0.06463, 0.103465, 0.103465, 0.134453, 0.134453, 0.134453, 0.44896]"
CNC(=O)c1c(-c2cccnc2)cnnc1N1CC[NH2+]CC1,"[-0.153228, -0.337622, 0.540535, -0.650745, -0.157727, 0.074288, 0.009022, -0.064306, -0.132825, 0.107928, -0.41375, 0.06852, -0.007954, -0.241992, -0.286143, 0.288087, -0.168109, -0.043987, -0.019972, -0.17761, -0.019586, -0.061412, 0.108053, 0.108053, 0.108053, 0.350234, 0.128939, 0.135386, 0.096155, 0.105563, 0.128063, 0.094435, 0.094435, 0.115904, 0.115904, 0.369366, 0.369366, 0.115904, 0.115904, 0.094435, 0.094435]"
Cn1cc2c(c1Br)C(c1ncco1)CO2,"[-0.222364, 0.046761, -0.247846, 0.154409, -0.181489, 0.062588, -0.073772, -0.079574, 0.378867, -0.514609, -0.043938, -0.0043, -0.17967, 0.061763, -0.283992, 0.121995, 0.121995, 0.121995, 0.153209, 0.123297, 0.147296, 0.155456, 0.090963, 0.090963]"
S([O-])(=O)(=O)C(=NCCSCc1nc[nH]c1C)NC,"[1.246892, -0.761849, -0.753135, -0.747214, 0.198766, -0.501153, 0.047267, -0.156687, -0.202963, -0.171151, 0.101587, -0.606579, 0.150092, -0.278838, 0.17062, -0.388098, -0.32077, -0.172518, 0.080905, 0.074276, 0.106215, 0.105049, 0.119088, 0.119037, 0.122588, 0.37294, 0.137783, 0.13194, 0.120042, 0.345734, 0.098707, 0.094081, 0.117346]"
S(=O)(=O)(N1[C@@H]([C@@H]2OC(=O)CC2)c2c(cccc2)CC1)C,"[1.250455, -0.659273, -0.659273, -0.35241, 0.029192, 0.179382, -0.332042, 0.684802, -0.653116, -0.29147, -0.170337, -0.024153, 0.072599, -0.151132, -0.097361, -0.105455, -0.13238, -0.196797, -0.021292, -0.553429, 0.097995, 0.081601, 0.155064, 0.155064, 0.101255, 0.101255, 0.115643, 0.10907, 0.109019, 0.11795, 0.102865, 0.102865, 0.100624, 0.100624, 0.210865, 0.210865, 0.210865]"
Cc1nn(C)c(C)c1C1COCCN1S(=O)(=O)c1ccccc1,"[-0.381821, 0.225389, -0.520212, 0.170615, -0.245575, 0.139172, -0.384982, -0.215806, 0.109209, 0.017722, -0.305174, 0.054802, -0.052867, -0.325084, 1.159073, -0.645717, -0.645717, -0.12833, -0.067745, -0.081512, -0.05164, -0.081512, -0.067745, 0.122675, 0.122675, 0.122675, 0.124326, 0.124326, 0.124326, 0.134786, 0.134786, 0.134786, 0.061981, 0.082128, 0.082128, 0.06971, 0.06971, 0.092645, 0.092645, 0.127869, 0.126231, 0.120947, 0.126231, 0.127869]"
CCc1cc(CNC(=O)C2CC3C=CC2C32CC2)on1,"[-0.317678, -0.126186, 0.258551, -0.355206, 0.239117, -0.039159, -0.382898, 0.573003, -0.701699, -0.130066, -0.173379, -0.020608, -0.14262, -0.160535, -0.03564, 0.114715, -0.270789, -0.266339, -0.072347, -0.396853, 0.110163, 0.107459, 0.107379, 0.101979, 0.095778, 0.186441, 0.111676, 0.129125, 0.313154, 0.08896, 0.090416, 0.084846, 0.08394, 0.118811, 0.120589, 0.092468, 0.115064, 0.114836, 0.116902, 0.116629]"
Brc1cc(N2CCOCC2)cc2nonc12,"[-0.08544, 0.076921, -0.189077, 0.225146, -0.082213, -0.076139, 0.050346, -0.357932, 0.049068, -0.081528, -0.339021, 0.192702, -0.332314, 0.085876, -0.24925, 0.087562, 0.166901, 0.086478, 0.111067, 0.087079, 0.063635, 0.063584, 0.088148, 0.122601, 0.087205, 0.148596]"
O=C(c1cc(=O)nc2sccn12)N1CCCC2(CCCO2)CC1,"[-0.626761, 0.448166, 0.133104, -0.31489, 0.623958, -0.702089, -0.572158, 0.320014, 0.11608, -0.192115, -0.024722, -0.036704, -0.133091, -0.03359, -0.136482, -0.227099, 0.304439, -0.216398, -0.149037, 0.084543, -0.405261, -0.243431, 0.000542, 0.193727, 0.216008, 0.168322, 0.094312, 0.094312, 0.088225, 0.088225, 0.091878, 0.091878, 0.0981, 0.0981, 0.086001, 0.086001, 0.050989, 0.050989, 0.107005, 0.107005, 0.085953, 0.085953]"
c1ccc(-n2cc(NC3(c4ccccc4)CC3)cn2)cc1,"[-0.119763, -0.07723, -0.180546, 0.144597, 0.162636, -0.197115, 0.153517, -0.47966, 0.232359, 0.033087, -0.139087, -0.099649, -0.108755, -0.099649, -0.139087, -0.284679, -0.284679, -0.089871, -0.393252, -0.180546, -0.07723, 0.109341, 0.113742, 0.12198, 0.16913, 0.307416, 0.110587, 0.107287, 0.106209, 0.107287, 0.110587, 0.121518, 0.121518, 0.121518, 0.121518, 0.139238, 0.12198, 0.113742]"
Nc1c(S(=O)(=O)CC(=O)[O-])nnn1CC(O)CO,"[-0.624117, 0.347262, -0.241834, 1.179789, -0.662376, -0.662376, -0.478035, 0.76869, -0.805651, -0.807612, -0.228088, -0.152247, 0.035754, -0.13624, 0.209401, -0.635696, 0.071535, -0.609561, 0.382786, 0.382786, 0.197724, 0.197724, 0.128003, 0.128003, 0.04599, 0.404902, 0.062714, 0.062714, 0.438053]"
Cc1cc(C)nc(N2C=C[C@@H]3C(=O)[C@H]2[C@@H]2C=C[C@H]3C2)n1,"[-0.412272, 0.394952, -0.361311, 0.394952, -0.412272, -0.533886, 0.493323, -0.14458, -0.015299, -0.196369, -0.099039, 0.468833, -0.552786, -0.017293, -0.004158, -0.150033, -0.131752, 0.025533, -0.208858, -0.533886, 0.136486, 0.136486, 0.136486, 0.151168, 0.136486, 0.136486, 0.136486, 0.1035, 0.12999, 0.103874, 0.088862, 0.080284, 0.120457, 0.121694, 0.079258, 0.099099, 0.099099]"
CCOC(=O)C(c1nc(C(C)(C)C)cs1)C(C)C,"[-0.364488, 0.121954, -0.284092, 0.625322, -0.608288, -0.219179, 0.191707, -0.421416, 0.185319, 0.223287, -0.380141, -0.380141, -0.380141, -0.282694, 0.063298, 0.127114, -0.368424, -0.368424, 0.119046, 0.119046, 0.119046, 0.073847, 0.073847, 0.137534, 0.109014, 0.109014, 0.109014, 0.109014, 0.109014, 0.109014, 0.109014, 0.109014, 0.109014, 0.175885, 0.056672, 0.110562, 0.110562, 0.110562, 0.110562, 0.110562, 0.110562]"
O=C([O-])C[NH+]1CN2C(=O)N3C[NH+](CC(=O)[O-])CN4C(=O)N(C1)C2C34,"[-0.756201, 0.718915, -0.797213, -0.23051, -0.008147, 0.05975, -0.27086, 0.601902, -0.613024, -0.258487, 0.076301, -0.013684, -0.233659, 0.715283, -0.759082, -0.800161, 0.060967, -0.275582, 0.603256, -0.60771, -0.262635, 0.066415, 0.147031, 0.13885, 0.178182, 0.179265, 0.305516, 0.14498, 0.14024, 0.13596, 0.125082, 0.346321, 0.166511, 0.175906, 0.137577, 0.139865, 0.1457, 0.12797, 0.127734, 0.121474]"
Nc1cc2cnn(NCc3ccccc3)c2cc1N,"[-0.734333, 0.165524, -0.237072, -0.043834, 0.005345, -0.446982, 0.130338, -0.392895, -0.044366, 0.078473, -0.151155, -0.096366, -0.105289, -0.097157, -0.144289, 0.087334, -0.307515, 0.222886, -0.691012, 0.350766, 0.350766, 0.134859, 0.134706, 0.285969, 0.07435, 0.07435, 0.112515, 0.106765, 0.106028, 0.106765, 0.112515, 0.14151, 0.355251, 0.355251]"
CCn1ccnc1CS(=O)(=O)c1ncc(C(C)C)n1C1CC1,"[-0.351521, 0.022484, -0.01076, -0.117575, -0.021842, -0.536804, 0.286594, -0.41035, 1.108959, -0.634304, -0.634304, 0.025298, -0.42798, -0.055421, 0.117133, 0.070514, -0.360922, -0.360922, -0.027853, 0.076366, -0.237104, -0.237104, 0.113367, 0.113367, 0.113367, 0.087061, 0.087061, 0.157595, 0.126835, 0.210418, 0.210418, 0.144762, 0.071399, 0.113254, 0.113254, 0.113254, 0.113254, 0.113254, 0.113254, 0.105926, 0.124078, 0.124078, 0.124078, 0.124078]"
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1[O-],"[-0.582536, 0.345095, -0.183362, -0.065102, 0.753295, -0.244655, -0.244655, -0.244655, -0.236387, 0.259753, 0.123662, -0.189217, -0.199641, 0.060759, -0.17639, -0.57935, 0.557317, -0.765304, 0.146953, 0.171115, 0.155252, 0.138052]"
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,"[-0.252802, -0.153738, 0.119118, 0.288504, -0.405586, 0.488527, -0.45744, -0.270522, -0.136439, -0.078893, 0.045542, -0.357881, -0.158593, -0.147145, -0.119577, 0.291273, -0.607871, -0.443669, 0.264557, -0.359505, 0.125865, -0.366291, -0.384265, 0.064892, 0.146198, 0.146198, 0.146198, 0.113698, 0.113698, 0.082117, 0.082117, 0.073597, 0.055953, 0.105561, 0.105561, 0.105561, 0.079392, 0.079392, 0.083475, 0.083475, 0.095599, 0.435001, 0.124483, 0.124483, 0.124483, 0.041129, 0.05823, 0.05823, 0.116037, 0.116037, 0.116037]"
Cc1ncc(NC(=O)C(C)C)n1-c1nc(-c2ccccc2)cs1,"[-0.429259, 0.400884, -0.533967, -0.099472, 0.231063, -0.458477, 0.590766, -0.65394, -0.010882, -0.348843, -0.348843, -0.172938, 0.260139, -0.397531, 0.181763, 0.037491, -0.134379, -0.094802, -0.103458, -0.094802, -0.134379, -0.260714, 0.097138, 0.149025, 0.149025, 0.149025, 0.153521, 0.36893, 0.083274, 0.113003, 0.113003, 0.113003, 0.113003, 0.113003, 0.113003, 0.113601, 0.109372, 0.107455, 0.109372, 0.113601, 0.193222]"
N#Cc1cccnc1-n1c(-c2ccccc2)nc2cccnc12,"[-0.466317, 0.32438, -0.069706, -0.021106, -0.132556, 0.144521, -0.389335, 0.313758, -0.19893, 0.332222, -0.007914, -0.115758, -0.087654, -0.08479, -0.087654, -0.115758, -0.525523, 0.128676, -0.093867, -0.159753, 0.10619, -0.431293, 0.256835, 0.160124, 0.152949, 0.117277, 0.11922, 0.11619, 0.112421, 0.11619, 0.11922, 0.140521, 0.131037, 0.096184]"
Clc1cc2nc3c(c(N)c2cc1)C1C([NH3+])C(C=C(C)C1)C3,"[-0.144294, 0.174448, -0.250148, 0.245498, -0.58729, 0.257242, -0.169102, 0.275073, -0.628502, -0.097265, -0.092058, -0.180771, -0.041843, 0.139526, -0.46787, -0.011426, -0.239475, 0.145782, -0.376148, -0.207068, -0.220963, 0.138972, 0.369795, 0.374127, 0.138619, 0.133397, 0.09673, 0.085176, 0.385401, 0.400435, 0.401858, 0.084425, 0.110611, 0.116286, 0.11723, 0.11748, 0.098818, 0.09801, 0.104068, 0.105215]"
Cc1c(C(=O)[O-])c(C)n(CCc2ccccc2)c1C,"[-0.330319, -0.047603, -0.325601, 0.759554, -0.843913, -0.841515, 0.125898, -0.379914, -0.068954, -0.015927, -0.201066, 0.109042, -0.161374, -0.0972, -0.116652, -0.0972, -0.161374, 0.081937, -0.373199, 0.111219, 0.111219, 0.111219, 0.1273, 0.1273, 0.1273, 0.086426, 0.086426, 0.09427, 0.09427, 0.110113, 0.10557, 0.106466, 0.10557, 0.110113, 0.123532, 0.123532, 0.123532]"
Cc1nn2c(=O)c(CCOc3ccccc3)c(O)[nH]c2c1C[NH+](C)C,"[-0.393551, 0.26938, -0.461739, -0.004951, 0.499589, -0.634556, -0.299472, -0.144669, 0.05846, -0.258529, 0.254339, -0.229891, -0.065438, -0.137109, -0.065438, -0.229891, 0.473913, -0.475377, -0.365367, 0.259755, -0.224687, -0.052141, 0.074391, -0.251939, -0.251939, 0.144001, 0.144001, 0.144001, 0.111104, 0.111104, 0.088239, 0.088239, 0.136702, 0.108674, 0.109055, 0.108674, 0.136702, 0.359535, 0.384007, 0.140636, 0.140636, 0.318857, 0.147116, 0.147116, 0.147116, 0.147116, 0.147116, 0.147116]"
C=C(C)C[NH2+][C@@H](C)c1cc(OC)c(OC)cc1F,"[-0.438544, 0.185964, -0.380212, -0.058166, -0.234376, 0.177598, -0.397465, -0.10645, -0.220522, 0.133226, -0.242971, -0.128496, 0.184529, -0.179226, -0.137698, -0.353155, 0.257361, -0.147822, 0.1543, 0.1543, 0.12458, 0.12458, 0.12458, 0.132866, 0.132866, 0.340637, 0.340637, 0.11722, 0.132403, 0.132403, 0.132403, 0.145733, 0.104833, 0.104833, 0.104833, 0.104833, 0.104833, 0.104833, 0.167919]"
O=C1NC(=O)C2(N1)c1c(cccc1)-c1c2cccc1,"[-0.696699, 0.728475, -0.507176, 0.561882, -0.59047, 0.097402, -0.483859, -0.01588, 0.024835, -0.131651, -0.089894, -0.09714, -0.122025, 0.024835, -0.01588, -0.122025, -0.09714, -0.089894, -0.131651, 0.429358, 0.399219, 0.118665, 0.110655, 0.111643, 0.121724, 0.121724, 0.111643, 0.110655, 0.118665]"
Nc1nonc1NC1CC(=O)CC(c2cccs2)C1,"[-0.672577, 0.322313, -0.418778, 0.020564, -0.393362, 0.246225, -0.39828, 0.20561, -0.334144, 0.583772, -0.585866, -0.309055, 0.039048, 0.001034, -0.185652, -0.121706, -0.202827, 0.037651, -0.234946, 0.376801, 0.395879, 0.337892, 0.053334, 0.112294, 0.148429, 0.137662, 0.118491, 0.088547, 0.1319, 0.128314, 0.161018, 0.103677, 0.106739]"
Nc1nonc1C(=O)OCc1ccccc1Br,"[-0.639012, 0.385738, -0.408852, 0.085033, -0.158836, -0.071977, 0.59326, -0.522684, -0.244337, 0.023307, 0.03396, -0.127072, -0.093091, -0.083715, -0.140152, 0.057093, -0.123933, 0.409379, 0.362671, 0.095604, 0.095156, 0.112533, 0.11433, 0.115304, 0.130294]"
[NH3+]Cc1cn(CCC23CC4CC(CC(C4)C2)C3)nn1,"[-0.432623, -0.000503, 0.099806, -0.150632, 0.186569, -0.059362, -0.204862, 0.150016, -0.214023, 0.046268, -0.192139, 0.046268, -0.192139, 0.046268, -0.192139, -0.214023, -0.214023, -0.203151, -0.332139, 0.39545, 0.39545, 0.39545, 0.130936, 0.130936, 0.19239, 0.11008, 0.11008, 0.087345, 0.087345, 0.073014, 0.073014, 0.04438, 0.069979, 0.069979, 0.04438, 0.069979, 0.069979, 0.04438, 0.069979, 0.069979, 0.073014, 0.073014, 0.073014, 0.073014]"
[S+](O)(c1nc2c([nH]1)ccc(OC)c2)Cc1c(N)c(C)ccc1,"[0.681872, -0.49881, 0.178653, -0.462017, 0.178894, 0.132647, -0.282345, -0.144509, -0.224581, 0.261619, -0.248503, -0.129526, -0.300507, -0.297232, -0.038397, 0.1932, -0.686988, 0.045571, -0.36096, -0.137483, -0.145939, -0.144746, 0.506378, 0.381536, 0.145949, 0.137704, 0.104079, 0.104195, 0.113586, 0.15495, 0.197934, 0.202613, 0.349406, 0.349263, 0.122929, 0.119479, 0.116042, 0.108203, 0.107858, 0.107986]"
Cc1nc(Cl)c(Cl)n1CC(=O)Nc1cn(C(C)C)nn1,"[-0.428118, 0.382535, -0.578583, 0.135105, -0.081837, 0.045568, -0.042204, -0.049268, -0.194908, 0.592409, -0.619036, -0.410133, 0.310843, -0.213442, 0.16581, 0.191426, -0.393151, -0.393151, -0.240253, -0.385685, 0.152452, 0.152452, 0.152452, 0.166324, 0.166324, 0.382181, 0.202973, 0.077971, 0.125491, 0.125491, 0.125491, 0.125491, 0.125491, 0.125491]"
CNC(=O)C(CC(C)C)NC(=O)c1sc2nc(C)cc(C)c2c1C,"[-0.170597, -0.357942, 0.527544, -0.707639, 0.046994, -0.211662, 0.13671, -0.368549, -0.368549, -0.4078, 0.580634, -0.640547, -0.191954, 0.017857, 0.173586, -0.49201, 0.354447, -0.414421, -0.28653, 0.209847, -0.380391, -0.10784, 0.119597, -0.357695, 0.106734, 0.106734, 0.106734, 0.361138, 0.075681, 0.098944, 0.098944, 0.046623, 0.105745, 0.105745, 0.105745, 0.105745, 0.105745, 0.105745, 0.348018, 0.133748, 0.133748, 0.133748, 0.138373, 0.130778, 0.130778, 0.130778, 0.12698, 0.12698, 0.12698]"
[NH3+]Cc1cnsc1-c1ccc(Br)cc1,"[-0.423167, 0.011018, -0.046393, 0.075641, -0.432984, 0.199351, -0.043539, 0.052315, -0.109584, -0.133885, 0.118101, -0.136923, -0.133885, -0.109584, 0.388398, 0.388398, 0.388398, 0.126103, 0.126103, 0.144842, 0.133686, 0.141953, 0.141953, 0.133686]"
Cc1nc(C)c2c(c1C(=O)[O-])-c1ccsc1C2=O,"[-0.411359, 0.353034, -0.514458, 0.351501, -0.41038, -0.206437, 0.086429, -0.189686, 0.719967, -0.797123, -0.803881, 0.04547, -0.127214, -0.15393, 0.176574, -0.198772, 0.475163, -0.530191, 0.137885, 0.137885, 0.137885, 0.134057, 0.134057, 0.134057, 0.140625, 0.178844]"
S(C(C([O-])=O)C)Cc1c(C#N)c2n(c3c([nH]2)cccc3)c(=O)c1,"[-0.170673, -0.065869, 0.710249, -0.798218, -0.841692, -0.346809, -0.192127, 0.193236, -0.215238, 0.350377, -0.555311, 0.328385, -0.137149, 0.099299, 0.162706, -0.31948, -0.183997, -0.084595, -0.105346, -0.151199, 0.549314, -0.638972, -0.38222, 0.105819, 0.123007, 0.117467, 0.109007, 0.127942, 0.139507, 0.393461, 0.150445, 0.115366, 0.11906, 0.129149, 0.165096]"
Cc1nc(Sc2nccs2)sc1CC(=O)[O-],"[-0.374817, 0.235365, -0.444346, 0.10861, -0.006168, 0.125176, -0.414419, 0.052178, -0.213963, 0.112964, 0.060377, -0.01061, -0.295993, 0.754114, -0.821211, -0.841848, 0.131039, 0.131039, 0.131039, 0.129042, 0.189312, 0.131559, 0.131559]"
Cn1ccsc1=NC(=O)[C@H]([NH3+])Cc1ccccc1,"[-0.219398, 0.027105, -0.030438, -0.227047, 0.065105, 0.306931, -0.582703, 0.554424, -0.614147, 0.069385, -0.449799, -0.227642, 0.095854, -0.158271, -0.093164, -0.111258, -0.093164, -0.158271, 0.132211, 0.132211, 0.132211, 0.16747, 0.198532, 0.114202, 0.392863, 0.392863, 0.392863, 0.116364, 0.116364, 0.117392, 0.107444, 0.108671, 0.107444, 0.117392]"
O=S(=O)(Cc1cc(F)ccc1F)NCC1C[NH+]2CC[NH+]1CC2,"[-0.63952, 1.255114, -0.66432, -0.364832, 0.034937, -0.258234, 0.281079, -0.167274, -0.19205, -0.192723, 0.221156, -0.150017, -0.543667, -0.045382, 0.054671, -0.113356, 0.049475, -0.068988, -0.077529, 0.0077, -0.080824, -0.072216, 0.1943, 0.1943, 0.168132, 0.153976, 0.157863, 0.374124, 0.122975, 0.122975, 0.117643, 0.150941, 0.150941, 0.353897, 0.139194, 0.139194, 0.143815, 0.143815, 0.332699, 0.143815, 0.143815, 0.139194, 0.139194]"
COC(=O)C(NC(=O)N1CCc2cn(C)c3cccc(c23)C1)C(C)C,"[-0.129653, -0.231026, 0.586611, -0.60842, -0.003258, -0.483305, 0.637215, -0.700419, -0.236953, -0.007481, -0.162072, -0.042919, -0.142829, 0.010768, -0.215748, 0.108075, -0.201577, -0.105194, -0.196443, 0.056785, -0.093196, -0.037952, 0.097844, -0.374748, -0.369617, 0.122551, 0.109671, 0.113702, 0.096923, 0.314352, 0.072106, 0.098696, 0.100438, 0.091823, 0.139273, 0.10591, 0.112063, 0.129552, 0.121703, 0.102155, 0.109507, 0.072761, 0.084781, 0.069563, 0.110001, 0.118031, 0.118653, 0.115449, 0.110357, 0.105491]"
ClCCN(N=O)C(=O)NC1CSCSC1,"[-0.189446, -0.054114, -0.074045, -0.053886, 0.126515, -0.324742, 0.627684, -0.62167, -0.459, 0.192736, -0.2037, -0.145709, -0.179124, -0.145709, -0.2037, 0.119867, 0.119867, 0.114832, 0.114832, 0.344342, 0.059166, 0.13225, 0.13225, 0.153002, 0.153002, 0.13225, 0.13225]"
CN(C)C(=O)C1(Cc2cc(-c3ccccc3)no2)CCC[NH+](C)C1,"[-0.223538, -0.056509, -0.223538, 0.454219, -0.659718, 0.047037, -0.266616, 0.265487, -0.331509, 0.190503, 0.036646, -0.12165, -0.094188, -0.088797, -0.094188, -0.12165, -0.342619, -0.06877, -0.199904, -0.137868, -0.050337, 0.052225, -0.244432, -0.087127, 0.11615, 0.11615, 0.11615, 0.11615, 0.11615, 0.11615, 0.138106, 0.138106, 0.188881, 0.113821, 0.112845, 0.111933, 0.112845, 0.113821, 0.095897, 0.095897, 0.094506, 0.094506, 0.118007, 0.118007, 0.34869, 0.144052, 0.144052, 0.144052, 0.120957, 0.120957]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)[C@@H](OC=O)[C@@H]2n1c(=O)cccc1,"[-0.446737, 0.600367, -0.448175, 0.029204, -0.117066, -0.074156, 0.275169, -0.190656, -0.086643, -0.255578, 0.335741, -0.430749, -0.431117, 0.049326, -0.257897, 0.496547, -0.547923, 0.052481, -0.106286, 0.50997, -0.680826, -0.278648, 0.006654, -0.195677, 0.045646, 0.155805, 0.158461, 0.143886, 0.140776, 0.1306, 0.137659, 0.126283, 0.141722, 0.144156, 0.096234, 0.116039, 0.116975, 0.146359, 0.131037, 0.135195, 0.125844]"
COCC(c1ccccn1)N(C)C(=O)c1c(C)nc2cc(C)ccn12,"[-0.130068, -0.28183, 0.01025, 0.028403, 0.21634, -0.170902, -0.015929, -0.148731, 0.114308, -0.458915, -0.134328, -0.225852, 0.491084, -0.638706, -0.15785, 0.275707, -0.391209, -0.6247, 0.319156, -0.275699, 0.203186, -0.375394, -0.218833, 0.015282, 0.034185, 0.104427, 0.088714, 0.090342, 0.066032, 0.072061, 0.072454, 0.13269, 0.119418, 0.130586, 0.094178, 0.102947, 0.12419, 0.119876, 0.133523, 0.137716, 0.140586, 0.153351, 0.127799, 0.128112, 0.126004, 0.142261, 0.133778]"
O=C([O-])CC1C(=O)N=C(Nc2ccccc2)N1c1ccccc1,"[-0.815345, 0.74648, -0.844978, -0.316972, 0.027347, 0.571437, -0.641932, -0.679217, 0.537724, -0.372071, 0.238874, -0.19563, -0.077544, -0.124123, -0.077544, -0.19563, -0.235941, 0.180494, -0.174281, -0.07845, -0.1063, -0.07845, -0.174281, 0.127847, 0.127847, 0.103161, 0.344262, 0.125646, 0.109407, 0.109886, 0.109407, 0.125646, 0.132642, 0.114027, 0.109886, 0.114027, 0.132642]"
Cn1nc(C(=O)[O-])c(I)c1C(=O)[O-],"[-0.253361, 0.234588, -0.428657, 0.016226, 0.703614, -0.798767, -0.796462, -0.129217, -0.029054, -0.038628, 0.697134, -0.790567, -0.786279, 0.133143, 0.133143, 0.133143]"
Brc1cc2c(s1)C(c1cncs1)[NH2+]C2,"[-0.046335, 0.002566, -0.200224, 0.048285, -0.110212, 0.107625, 0.131739, -0.084896, 0.000741, -0.378693, 0.03643, 0.073797, -0.234005, -0.022366, 0.171588, 0.158009, 0.154037, 0.176017, 0.374531, 0.374531, 0.133417, 0.133417]"
Cc1cc(Cl)ccc1-n1c(N)cc(=O)n(C)c1=O,"[-0.364299, 0.123578, -0.218361, 0.164597, -0.140343, -0.156754, -0.13529, 0.104242, -0.263515, 0.483775, -0.636651, -0.551322, 0.560937, -0.701235, -0.199897, -0.198812, 0.623904, -0.64132, 0.128453, 0.128453, 0.128453, 0.147525, 0.14138, 0.142677, 0.389975, 0.389975, 0.184922, 0.12165, 0.12165, 0.12165]"
N=C(OCc1ccccc1)C(Cl)(Cl)Cl,"[-0.725047, 0.426196, -0.260789, 0.026695, 0.060725, -0.143816, -0.093581, -0.103156, -0.093581, -0.143816, 0.228285, -0.102492, -0.102492, -0.102492, 0.376717, 0.098665, 0.098665, 0.114811, 0.108304, 0.109082, 0.108304, 0.114811]"
C[NH+]1CCC(C2=NC(C34CC5CC(CC(C5)C3)C4)=[NH+]C(=O)C2)CC1,"[-0.246015, 0.03177, -0.033626, -0.182885, -0.07215, 0.444021, -0.446932, 0.495793, 0.052657, -0.211072, 0.048758, -0.195482, 0.048758, -0.195482, 0.048758, -0.195482, -0.211072, -0.211072, -0.383014, 0.6748, -0.521658, -0.441664, -0.182885, -0.033626, 0.142889, 0.142889, 0.142889, 0.340037, 0.120079, 0.120079, 0.121189, 0.121189, 0.102631, 0.092867, 0.092867, 0.058372, 0.077203, 0.077203, 0.058372, 0.077203, 0.077203, 0.058372, 0.077203, 0.077203, 0.092867, 0.092867, 0.092867, 0.092867, 0.387436, 0.249708, 0.249708, 0.121189, 0.121189, 0.120079, 0.120079]"
Clc1ccc([C@]2(OCC)SC=C(C)n3c(=O)onc32)cc1,"[-0.142701, 0.166809, -0.150529, -0.089776, -0.018823, 0.176798, -0.30374, 0.120429, -0.360314, -0.044617, -0.270105, 0.26038, -0.401356, -0.213336, 0.670678, -0.580182, -0.149913, -0.275407, 0.229724, -0.089776, -0.150529, 0.143222, 0.118196, 0.063032, 0.063032, 0.119019, 0.119019, 0.119019, 0.187481, 0.140949, 0.140949, 0.140949, 0.118196, 0.143222]"
COC(=O)CNC(=O)N1CCC2=NC=NC2C12CCN(C(C)=O)CC2,"[-0.127477, -0.262602, 0.626197, -0.592703, -0.132604, -0.407527, 0.661345, -0.622485, -0.395976, -0.003791, -0.244001, 0.338786, -0.535708, 0.258443, -0.443193, -0.016077, 0.227672, -0.232821, -0.017365, -0.172769, 0.600948, -0.486272, -0.706467, -0.017365, -0.232821, 0.113754, 0.113754, 0.113754, 0.141164, 0.141164, 0.364109, 0.096186, 0.096186, 0.129321, 0.129321, 0.12674, 0.14326, 0.104624, 0.104624, 0.084142, 0.084142, 0.157619, 0.157619, 0.157619, 0.084142, 0.084142, 0.104624, 0.104624]"
Cc1noc(C)c1C(C)CC(=O)Nc1nc2cc(F)ccc2n1C,"[-0.384311, 0.253066, -0.402431, -0.101784, 0.269013, -0.4108, -0.18021, 0.109937, -0.366046, -0.326008, 0.64403, -0.615547, -0.46115, 0.465627, -0.625319, 0.183435, -0.310089, 0.285527, -0.172773, -0.242751, -0.146911, 0.061322, -0.062642, -0.222349, 0.142734, 0.142734, 0.142734, 0.148488, 0.148488, 0.148488, 0.058325, 0.113449, 0.113449, 0.113449, 0.139178, 0.139178, 0.377304, 0.16122, 0.145321, 0.12943, 0.131731, 0.131731, 0.131731]"
CC1C[NH+](Cc2ccccc2)CCN1S(N)(=O)=O,"[-0.388043, 0.171949, -0.103222, -0.003666, -0.096753, 0.061859, -0.14703, -0.092139, -0.09658, -0.092139, -0.14703, -0.066122, -0.044635, -0.374752, 1.357325, -0.791159, -0.673032, -0.673032, 0.128513, 0.128513, 0.128513, 0.071806, 0.130376, 0.130376, 0.315534, 0.135204, 0.135204, 0.125528, 0.110658, 0.111322, 0.110658, 0.125528, 0.139422, 0.139422, 0.098066, 0.098066, 0.417745, 0.417745]"
Clc1c2c3n(c(=O)[nH]c3cc1)CC[N@@H+](CC=C(C)C)[C@@H]2C,"[-0.111398, 0.10322, -0.094484, 0.055721, -0.223453, 0.65131, -0.684485, -0.420504, 0.159619, -0.158441, -0.168716, -0.034227, -0.078357, -0.037176, -0.020586, -0.249513, 0.215997, -0.388154, -0.384871, 0.148963, -0.393464, 0.414634, 0.151319, 0.133072, 0.110292, 0.11718, 0.138214, 0.143466, 0.323626, 0.121941, 0.117932, 0.112527, 0.123585, 0.123625, 0.127099, 0.118993, 0.117494, 0.119918, 0.118982, 0.135943, 0.118966, 0.124187]"
Fc1cccc2cc(I)cnc12,"[-0.15261, 0.226581, -0.222184, -0.05389, -0.159356, 0.064094, -0.107095, 0.012908, -0.080943, 0.095048, -0.387326, 0.096421, 0.159533, 0.120151, 0.127442, 0.151377, 0.109849]"
CNC(=O)C(C)CN(C)C(=O)Nc1ncc(C(C)(C)C)s1,"[-0.154771, -0.361852, 0.55455, -0.665149, -0.08815, -0.343462, -0.040193, -0.188474, -0.235994, 0.631198, -0.668932, -0.438725, 0.351624, -0.463171, -0.033226, -0.046959, 0.25569, -0.385377, -0.385377, -0.385377, -0.022998, 0.103676, 0.103676, 0.103676, 0.296928, 0.09596, 0.113713, 0.113713, 0.113713, 0.094225, 0.094225, 0.126872, 0.126872, 0.126872, 0.358457, 0.122038, 0.11339, 0.11339, 0.11339, 0.11339, 0.11339, 0.11339, 0.11339, 0.11339, 0.11339]"
COC(=O)C1=c2c(Br)ccnc2=NC1,"[-0.133238, -0.251955, 0.598244, -0.575874, -0.03104, -0.06883, 0.135356, -0.057802, -0.191179, 0.220092, -0.470814, 0.380314, -0.496823, -0.048021, 0.120125, 0.120125, 0.120125, 0.169258, 0.1211, 0.170418, 0.170418]"
N#Cc1ccccc1N1C(=O)CNc2cccc(Cl)c21,"[-0.51591, 0.342465, -0.046929, -0.086717, -0.09147, -0.04479, -0.164368, 0.164048, -0.192337, 0.549008, -0.608257, -0.111266, -0.399076, 0.17177, -0.211771, -0.069974, -0.200099, 0.079465, -0.096221, 0.019634, 0.138646, 0.127067, 0.127601, 0.146254, 0.118767, 0.118767, 0.340851, 0.1396, 0.120459, 0.134783]"
S(=O)(=O)(NC(=S)NCC)c1ccc(CC)cc1,"[1.231507, -0.627934, -0.627934, -0.544959, 0.506554, -0.73801, -0.326902, 0.087221, -0.355605, -0.145983, -0.05432, -0.143576, 0.150853, -0.128693, -0.318018, -0.143576, -0.05432, 0.376277, 0.348813, 0.064506, 0.064506, 0.118387, 0.118387, 0.118387, 0.13254, 0.132189, 0.088439, 0.088439, 0.106032, 0.106032, 0.106032, 0.132189, 0.13254]"
N#Cc1ccc(-n2nc(C3CCOCC3)nc2C2CNC(=O)N2)cc1,"[-0.509534, 0.324157, 0.031723, -0.078797, -0.149633, 0.164567, 0.078317, -0.408055, 0.338777, -0.038704, -0.192296, 0.065772, -0.36166, 0.071245, -0.196217, -0.544513, 0.254433, 0.079649, 0.005611, -0.464393, 0.704924, -0.760533, -0.515558, -0.154213, -0.080826, 0.146872, 0.146448, 0.087187, 0.099788, 0.091776, 0.075834, 0.056886, 0.075175, 0.054543, 0.085384, 0.099676, 0.083837, 0.090192, 0.084283, 0.39505, 0.359469, 0.154119, 0.149239]"
O=C(OCc1ccccc1)N1c2c(cccc2)C(=O)C1=O,"[-0.620834, 0.736273, -0.269723, 0.019026, 0.064139, -0.142986, -0.090843, -0.093845, -0.090843, -0.142986, -0.28202, 0.201911, -0.134611, -0.033285, -0.118875, -0.010983, -0.181115, 0.347844, -0.427689, 0.471148, -0.457287, 0.100483, 0.100483, 0.115932, 0.107922, 0.105676, 0.107922, 0.115932, 0.132393, 0.125651, 0.124939, 0.120256]"
CC1CC(C)CN(C(=O)c2cnn(C)c2Cl)C1,"[-0.36384, 0.065048, -0.200547, 0.068326, -0.359874, -0.069793, -0.149449, 0.526647, -0.697505, -0.211523, 0.001767, -0.390651, 0.193743, -0.258686, 0.116335, -0.029553, -0.050918, 0.111664, 0.108273, 0.10579, 0.057529, 0.080678, 0.08126, 0.057689, 0.107723, 0.110065, 0.105915, 0.087921, 0.06425, 0.153167, 0.150042, 0.132153, 0.131219, 0.085426, 0.079706]"
CC1CN(S(=O)(=O)N(C)C)C(c2ccccc2)CN1,"[-0.384494, 0.184324, -0.073244, -0.318425, 1.187983, -0.628189, -0.613396, -0.215408, -0.212144, -0.214845, 0.066387, 0.052576, -0.146655, -0.094824, -0.113243, -0.095857, -0.145716, -0.035235, -0.518625, 0.115654, 0.115654, 0.115654, 0.047107, 0.09523, 0.09523, 0.116272, 0.116272, 0.116272, 0.116272, 0.116272, 0.116272, 0.075447, 0.107314, 0.107302, 0.105467, 0.107302, 0.107314, 0.082217, 0.082217, 0.262285]"
Cn1nc(C(F)(F)F)c(C#N)c1OS(=O)(=O)c1ccccc1,"[-0.247769, 0.150541, -0.309603, -0.040254, 0.763382, -0.242092, -0.242092, -0.242092, -0.205009, 0.347182, -0.510055, 0.338662, -0.368265, 1.207013, -0.535631, -0.535631, -0.134822, -0.057611, -0.085797, -0.032398, -0.085797, -0.057611, 0.144508, 0.144508, 0.144508, 0.144861, 0.135718, 0.131068, 0.135718, 0.144861]"
O=C(Nc1nc2ccc(F)cn2n1)c1sccc1SC(F)F,"[-0.601255, 0.591961, -0.435848, 0.521767, -0.597422, 0.281767, -0.158064, -0.178465, 0.245786, -0.146242, -0.154516, 0.209031, -0.500065, -0.191986, 0.158869, -0.159693, -0.153438, 0.070471, -0.156858, 0.397399, -0.198666, -0.198666, 0.370941, 0.164559, 0.172309, 0.198847, 0.193168, 0.156586, 0.097723]"
CCOC(=O)[C@H]([NH3+])C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.377737, 0.128885, -0.27579, 0.585478, -0.581728, 0.065959, -0.448138, -0.250584, 0.155721, -0.220749, 0.049133, -0.19479, 0.05022, -0.192572, 0.043445, -0.193416, -0.209617, -0.228838, 0.123053, 0.123053, 0.123053, 0.076641, 0.076641, 0.128241, 0.39048, 0.39048, 0.39048, 0.107981, 0.107981, 0.081129, 0.081129, 0.046236, 0.071925, 0.071925, 0.046236, 0.071925, 0.071925, 0.046236, 0.071925, 0.071925, 0.081129, 0.081129, 0.081129, 0.081129]"
CCC1CN(C(=O)Nc2cc(F)c(C(F)(F)F)c(F)c2)CC[NH2+]1,"[-0.329464, -0.142361, 0.146904, -0.088053, -0.232086, 0.641227, -0.642909, -0.436018, 0.344206, -0.365712, 0.359272, -0.142649, -0.430678, 0.818785, -0.259787, -0.259787, -0.259787, 0.359272, -0.142649, -0.365712, -0.055293, -0.013629, -0.23426, 0.108129, 0.108129, 0.108129, 0.097001, 0.097001, 0.10036, 0.097544, 0.097544, 0.359454, 0.179164, 0.179164, 0.110982, 0.110982, 0.126441, 0.126441, 0.362351, 0.362351]"
O=c1n2c3c(cccc3)c3c2-c(n(C)cc3)c(CC)c1=O,"[-0.580957, 0.441225, -0.105658, 0.151448, -0.025096, -0.105828, -0.11202, -0.066951, -0.171712, 0.044466, 0.02215, 0.099543, 0.105524, -0.249268, 0.004371, -0.187507, -0.149611, -0.08775, -0.328177, 0.246337, -0.641677, 0.131006, 0.116374, 0.115179, 0.131856, 0.13964, 0.13964, 0.13964, 0.155615, 0.160016, 0.077107, 0.077107, 0.104656, 0.104656, 0.104656]"
OCC1(c2ccccc2)CCCN1c1ccccc1,"[-0.618252, 0.06291, 0.143788, 0.031354, -0.139512, -0.09563, -0.112841, -0.09563, -0.139512, -0.209731, -0.133738, -0.020547, -0.294968, 0.178795, -0.175193, -0.089857, -0.117316, -0.089857, -0.175193, 0.409847, 0.064334, 0.064334, 0.108379, 0.10626, 0.10543, 0.10626, 0.108379, 0.094102, 0.094102, 0.07966, 0.07966, 0.065748, 0.065748, 0.114168, 0.104361, 0.101627, 0.104361, 0.114168]"
Cc1nc(SCc2ncc(Cl)n2C)c(C(N)=O)c(C)c1C,"[-0.403383, 0.272498, -0.417202, 0.188896, -0.112474, -0.22121, 0.304135, -0.516086, -0.109104, 0.108941, -0.076517, -0.005574, -0.226325, -0.210908, 0.649753, -0.672755, -0.716332, 0.14454, -0.372658, -0.008309, -0.35527, 0.131085, 0.131085, 0.131085, 0.135883, 0.135883, 0.150008, 0.132946, 0.132946, 0.132946, 0.392028, 0.392028, 0.130666, 0.130666, 0.130666, 0.121808, 0.121808, 0.121808]"
O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,"[-0.689884, 0.393928, -0.258596, -0.104576, -0.165972, 0.070086, -0.343533, 0.017924, 0.059274, -0.158178, -0.093169, -0.113373, -0.095545, -0.141231, 0.464026, -0.498102, -0.387496, 0.226466, -0.203301, -0.064533, -0.124368, -0.08711, -0.134378, 0.07801, 0.07801, 0.079813, 0.079813, 0.057237, 0.057237, 0.076301, 0.076301, 0.106929, 0.105763, 0.103556, 0.105763, 0.106929, 0.473673, 0.381458, 0.140413, 0.108835, 0.11147, 0.104129]"
[O-]C(=O)/C=C(/CO)CC[C@]1(C)[C@@H]2[C@](C)(C(=C)CCC2)[C@@H](O)C[C@H]1C,"[-0.827299, 0.776044, -0.838172, -0.382742, 0.080156, 0.085465, -0.624895, -0.164193, -0.174149, 0.127119, -0.381122, -0.062896, 0.055117, -0.381152, 0.128531, -0.445672, -0.177409, -0.109214, -0.15209, 0.21537, -0.62757, -0.242792, 0.035989, -0.350755, 0.138948, 0.077411, 0.063481, 0.431688, 0.086467, 0.077459, 0.067204, 0.06846, 0.113873, 0.108497, 0.108749, 0.056732, 0.117166, 0.119996, 0.11044, 0.132043, 0.130319, 0.082091, 0.085424, 0.064099, 0.069819, 0.07241, 0.071262, 0.040277, 0.413217, 0.084139, 0.090069, 0.048065, 0.098138, 0.104171, 0.106214]"
S(=O)(=O)([C@H]1[C@H](OCn2c(C=NO)[n+](C)cc2)CCCC1)C,"[1.220624, -0.673456, -0.700956, -0.221059, 0.188783, -0.281641, 0.125122, -0.015701, 0.197202, -0.070937, -0.059675, -0.403995, 0.085818, -0.24886, -0.090889, -0.075042, -0.198594, -0.112944, -0.128391, -0.131047, -0.563313, 0.119038, 0.075719, 0.104667, 0.102641, 0.162667, 0.459028, 0.139621, 0.153392, 0.156176, 0.199793, 0.178059, 0.089227, 0.092716, 0.067662, 0.074778, 0.070777, 0.08, 0.105255, 0.08654, 0.209356, 0.216103, 0.215734]"
S(C[C@H](N1C(=O)N[C@@H](C(C)C)C1=O)C(=O)N[C@H](C(=O)OC)C)C,"[-0.110413, -0.195558, 0.026498, -0.26685, 0.661252, -0.649696, -0.488603, 0.002458, 0.098945, -0.369534, -0.369534, 0.524078, -0.541953, 0.53934, -0.61915, -0.417442, 0.082673, 0.57393, -0.575834, -0.251854, -0.123933, -0.371367, -0.348191, 0.128219, 0.128219, 0.112839, 0.386767, 0.113524, 0.061104, 0.111925, 0.111925, 0.111925, 0.111925, 0.111925, 0.111925, 0.346798, 0.095624, 0.114897, 0.114897, 0.114897, 0.131593, 0.131593, 0.131593, 0.135542, 0.135542, 0.135542]"
CCC12CCC[NH+]3CCC4(c5cccc(O)c5NC4CC1)C23,"[-0.322942, -0.143764, 0.10304, -0.185221, -0.15533, -0.03305, -0.03332, -0.036712, -0.203656, 0.036204, -0.038683, -0.186104, -0.100458, -0.253201, 0.243619, -0.565692, 0.060901, -0.478994, 0.123834, -0.188554, -0.167534, 0.030683, 0.105282, 0.105282, 0.105282, 0.079528, 0.079528, 0.084234, 0.084234, 0.098258, 0.098258, 0.110902, 0.110902, 0.339365, 0.115018, 0.115018, 0.110047, 0.110047, 0.123777, 0.106462, 0.139306, 0.476127, 0.308595, 0.071612, 0.083262, 0.083262, 0.082991, 0.082991, 0.085368]"
Cc1c(C(C)[NH+]2CCC[NH2+]CC2)c2ccccc2n1C,"[-0.396396, 0.16962, -0.207017, 0.156735, -0.403324, -0.047252, -0.053625, -0.18415, -0.01158, -0.201468, -0.042779, -0.07584, -0.02933, -0.145433, -0.134984, -0.115195, -0.193661, 0.09932, -0.018615, -0.2209, 0.13983, 0.13983, 0.13983, 0.113955, 0.135936, 0.135936, 0.135936, 0.285647, 0.115636, 0.115636, 0.125676, 0.125676, 0.111519, 0.111519, 0.375455, 0.375455, 0.136323, 0.136323, 0.1474, 0.1474, 0.116579, 0.102589, 0.104255, 0.119137, 0.1208, 0.1208, 0.1208]"
CCC([NH3+])C(Oc1ccccc1)c1ccccc1F,"[-0.319932, -0.137412, 0.148067, -0.468793, 0.09672, -0.279424, 0.267361, -0.229428, -0.070588, -0.14637, -0.070588, -0.229428, -0.095217, -0.101303, -0.113138, -0.056343, -0.228324, 0.255694, -0.156746, 0.101758, 0.101758, 0.101758, 0.09235, 0.09235, 0.091267, 0.395624, 0.395624, 0.395624, 0.096516, 0.128574, 0.107478, 0.105257, 0.107478, 0.128574, 0.119065, 0.111725, 0.112664, 0.149749]"
Ic1c(F)cc2c(c1)N(C[C@@H]([NH3+])C)CC2,"[-0.076176, -0.06749, 0.238029, -0.161906, -0.260315, 0.062156, 0.122274, -0.217108, -0.171666, -0.102045, 0.22649, -0.477665, -0.403781, -0.023297, -0.174335, 0.158053, 0.140773, 0.108827, 0.074329, 0.073513, 0.394179, 0.393001, 0.414802, 0.128089, 0.122393, 0.128617, 0.071483, 0.073538, 0.104616, 0.100624]"
Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1,"[-0.395895, 0.32207, -0.350158, 0.245541, -0.408071, -0.015523, 0.54416, -0.542885, -0.159587, -0.066145, -0.146414, 0.068654, -0.067438, 0.122277, -0.109339, 0.181775, -0.111169, -0.457486, 0.140017, 0.140017, 0.140017, 0.179007, 0.143566, 0.143566, 0.143566, 0.153063, 0.162815]"
Cc1cc2ccccn2c1C1=NS(=O)(=O)c2ccccc21,"[-0.359849, 0.115183, -0.331167, 0.169308, -0.176569, -0.070571, -0.166409, 0.005946, 0.050453, -0.066554, 0.269164, -0.568534, 1.208411, -0.62026, -0.62026, -0.140065, -0.060704, -0.069641, -0.065156, -0.085727, -0.003674, 0.125484, 0.125484, 0.125484, 0.157197, 0.144371, 0.121238, 0.134427, 0.124052, 0.143005, 0.129257, 0.128263, 0.128416]"
C[NH+]1CCN(C(=O)c2c(N)oc3ccccc23)CC1,"[-0.247525, 0.038125, -0.063631, -0.047576, -0.194352, 0.528622, -0.677641, -0.370072, 0.477683, -0.644513, -0.241914, 0.18908, -0.205522, -0.115298, -0.12438, -0.146, 0.006414, -0.047576, -0.063631, 0.143591, 0.143591, 0.143591, 0.345039, 0.132746, 0.132746, 0.095585, 0.095585, 0.394699, 0.394699, 0.143185, 0.108147, 0.108198, 0.111642, 0.095585, 0.095585, 0.132746, 0.132746]"
C#CC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F,"[-0.276314, -0.073336, 0.020939, -0.507575, 0.761074, -0.611538, -0.363532, 0.460414, -0.435872, -0.435872, -0.435872, 0.558084, -0.543592, -0.220368, -0.128086, 0.724599, -0.22402, -0.22402, -0.22402, 0.282461, 0.377644, 0.127665, 0.127665, 0.127665, 0.127665, 0.127665, 0.127665, 0.127665, 0.127665, 0.127665, 0.12327, 0.12327, 0.12327]"
[S+]1(=O)(O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,"[1.160669, -0.478038, -0.554666, -0.174186, -0.219093, -0.077807, 0.580731, -0.603998, -0.424519, 0.409249, -0.443802, 0.104998, -0.168061, -0.013415, -0.23537, 0.173894, -0.505988, 0.039184, -0.172691, -0.055246, -0.081429, -0.021371, -0.109718, 0.540791, 0.138128, 0.151364, 0.14474, 0.363719, 0.093481, 0.128001, 0.119791, 0.154343, 0.458618, 0.157934, 0.141301, 0.131292, 0.147166]"
COc1cc(Cl)c(C)c2sc(CC[NH3+])nc12,"[-0.128092, -0.227436, 0.219775, -0.311745, 0.116543, -0.112755, 0.047421, -0.360169, -0.051076, -0.002691, 0.245532, -0.236434, 0.073995, -0.451304, -0.427423, 0.067639, 0.113302, 0.113302, 0.113302, 0.149273, 0.125701, 0.125701, 0.125701, 0.139607, 0.139607, 0.090551, 0.090551, 0.403875, 0.403875, 0.403875]"
O=C(OC)[C@H]1C(C)=C/C(=N\O)C[C@@H]1CCCCC,"[-0.602948, 0.625966, -0.25646, -0.131043, -0.221349, 0.195833, -0.391216, -0.256459, 0.238134, -0.297148, -0.441436, -0.230931, 0.035358, -0.167851, -0.12343, -0.128323, -0.073909, -0.32746, 0.11582, 0.11582, 0.11582, 0.12651, 0.132277, 0.132277, 0.132277, 0.122735, 0.449038, 0.1031, 0.1031, 0.062411, 0.079029, 0.079029, 0.070926, 0.070926, 0.068673, 0.068673, 0.060713, 0.060713, 0.094934, 0.094934, 0.094934]"
C[NH2+]C(C)c1ccc(-c2cnn(Cc3ccccc3)c2)o1,"[-0.201856, -0.184936, 0.121476, -0.388474, 0.124431, -0.217172, -0.244648, 0.205311, -0.095858, -0.027592, -0.423532, 0.195948, -0.100704, 0.070027, -0.144421, -0.090134, -0.102277, -0.090887, -0.152695, -0.099111, -0.194424, 0.132255, 0.132255, 0.132255, 0.367015, 0.367015, 0.11448, 0.133673, 0.133673, 0.133673, 0.163194, 0.159219, 0.139509, 0.112799, 0.112799, 0.113526, 0.107517, 0.105927, 0.107517, 0.113526, 0.159702]"
CC(=O)Nc1cccc(OC(C)=O)c1NC(C)=O,"[-0.499929, 0.667447, -0.646558, -0.407852, 0.184694, -0.207051, -0.057624, -0.224387, 0.192618, -0.293626, 0.721985, -0.519294, -0.583297, 0.026696, -0.41008, 0.679531, -0.494797, -0.72725, 0.160863, 0.160863, 0.160863, 0.334088, 0.12511, 0.121827, 0.144195, 0.17686, 0.17686, 0.17686, 0.377798, 0.160863, 0.160863, 0.160863]"
Cc1cc(C)c2c(Br)c(C(=O)[O-])sc2n1,"[-0.410889, 0.356706, -0.282724, 0.210727, -0.384281, -0.093487, 0.045542, -0.059378, -0.163331, 0.716894, -0.795806, -0.805371, 0.047346, 0.175556, -0.482216, 0.133793, 0.133793, 0.133793, 0.138607, 0.128242, 0.128242, 0.128242]"
O=c1c(C(F)(F)F)cccn1Cc1cncnc1,"[-0.643979, 0.494002, -0.317049, 0.793443, -0.263162, -0.265271, -0.249498, 0.025707, -0.193824, 0.057947, -0.038768, -0.084221, 0.00138, 0.104437, -0.423998, 0.273304, -0.424261, 0.122673, 0.142016, 0.142735, 0.149848, 0.129653, 0.129653, 0.118154, 0.100923, 0.118154]"
FC(F)(F)c1c(C(=O)Cc2ncc(C#N)cc2)nn2c1CCCC2,"[-0.259715, 0.808329, -0.259715, -0.259715, -0.324586, 0.055313, 0.486006, -0.495481, -0.343062, 0.310038, -0.416474, 0.098149, -0.011059, 0.323442, -0.500893, -0.04268, -0.181887, -0.346902, 0.161807, 0.172304, -0.194799, -0.118061, -0.149575, -0.056248, 0.154496, 0.154496, 0.122576, 0.156231, 0.159288, 0.115371, 0.115371, 0.086297, 0.086297, 0.095079, 0.095079, 0.102442, 0.102442]"
CCn1c(=O)n(-c2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C,"[-0.353035, 0.036722, -0.13819, 0.600007, -0.66033, -0.265987, 0.184417, -0.170019, -0.086474, -0.09634, -0.085057, -0.167038, 0.504874, -0.604779, -0.113677, 0.073251, -0.051924, -0.253159, 0.244503, -0.259022, -0.127154, -0.199286, -0.160156, 0.114258, 0.014493, -0.213598, 0.125876, 0.110624, 0.117341, 0.089875, 0.095356, 0.136365, 0.11411, 0.109401, 0.112499, 0.136825, 0.138157, 0.10063, 0.111813, 0.10187, 0.130573, 0.137896, 0.113168, 0.134093, 0.116228]"
O=c1[nH]nc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,"[-0.636968, 0.695288, -0.219979, -0.043129, -0.147124, 1.083927, -0.633342, -0.633342, -0.123549, -0.069435, -0.087876, -0.043801, -0.087876, -0.069435, 0.580671, -0.572786, -0.44985, 0.395623, 0.130416, 0.129196, 0.11963, 0.129196, 0.130416, 0.424125]"
CC(C)(C)[NH2+]C(NC(=O)c1ccccc1)C(=O)c1ccccc1,"[-0.429941, 0.39636, -0.429941, -0.429941, -0.31782, 0.160714, -0.436167, 0.564847, -0.603744, -0.062823, -0.109965, -0.090653, -0.082898, -0.090653, -0.109965, 0.379334, -0.450717, -0.049927, -0.083974, -0.095141, -0.051242, -0.095141, -0.083974, 0.1377, 0.1377, 0.1377, 0.1377, 0.1377, 0.1377, 0.1377, 0.1377, 0.1377, 0.35628, 0.35628, 0.101452, 0.366944, 0.125643, 0.115377, 0.115279, 0.115377, 0.125643, 0.112449, 0.122807, 0.115279, 0.122807, 0.112449]"
COCn1nc(C[NH3+])cc1-c1c(C)cc(C)cc1C,"[-0.129126, -0.303634, 0.113465, 0.073734, -0.438779, 0.177234, -0.003692, -0.445376, -0.326429, 0.132549, -0.119732, 0.136776, -0.377568, -0.241457, 0.179681, -0.374067, -0.241457, 0.136776, -0.377568, 0.098698, 0.098698, 0.098698, 0.093904, 0.093904, 0.123965, 0.123965, 0.404031, 0.404031, 0.404031, 0.168337, 0.120524, 0.120524, 0.120524, 0.117984, 0.119099, 0.119099, 0.119099, 0.117984, 0.120524, 0.120524, 0.120524]"
S([O-])(=O)(=O)c1nc(S(=O)(=O)N)nc2[nH]cnc12,"[1.276469, -0.747768, -0.748231, -0.740658, 0.072437, -0.370953, 0.214029, 1.231451, -0.641101, -0.640522, -0.820627, -0.408818, 0.347579, -0.294255, 0.262132, -0.487875, 0.081095, 0.424886, 0.423531, 0.403652, 0.163546]"
Cc1ncc2c(c1-c1noc(C3=CCC(=O)N=C3)n1)CC[NH2+]C2,"[-0.411138, 0.315905, -0.447899, 0.079, -0.020749, 0.097821, -0.143533, 0.342829, -0.29514, -0.078634, 0.394657, -0.121402, 0.094858, -0.330265, 0.657022, -0.619463, -0.520115, 0.225781, -0.512833, -0.207548, -0.001416, -0.195381, -0.044144, 0.138288, 0.138288, 0.138288, 0.108967, 0.146022, 0.212808, 0.212808, 0.139236, 0.126096, 0.126096, 0.114304, 0.114304, 0.38296, 0.38296, 0.130182, 0.130182]"
C=Cc1cccc(C[N@@H+]2CCC[C@@H](CNC(=O)C3([NH3+])CCC3)C2)c1,"[-0.322063, -0.084045, 0.104765, -0.133888, -0.084337, -0.149847, 0.071125, -0.093655, -0.001581, -0.033534, -0.139689, -0.166288, -0.012347, -0.017176, -0.388324, 0.503194, -0.674475, 0.19644, -0.492968, -0.21698, -0.124984, -0.21698, -0.0766, -0.19362, 0.138879, 0.138879, 0.108017, 0.108885, 0.108882, 0.125464, 0.131057, 0.131057, 0.319066, 0.11037, 0.11037, 0.089638, 0.089638, 0.093113, 0.093113, 0.084694, 0.079962, 0.079962, 0.364507, 0.409213, 0.409213, 0.409213, 0.117681, 0.117681, 0.08811, 0.08811, 0.117681, 0.117681, 0.12209, 0.12209, 0.123548]"
CCn1c2cc(C)oc2c2cnn(Cn3nnc4ccccc34)c(=O)c12,"[-0.354319, 0.028966, -9.2e-05, 0.079672, -0.35424, 0.323794, -0.419237, -0.197206, 0.083107, -0.09257, 0.043001, -0.272876, -4.1e-05, 0.017466, 0.070703, -0.147369, -0.332326, 0.12612, -0.140577, -0.09822, -0.077829, -0.153187, 0.077363, 0.42053, -0.638217, -0.042025, 0.116144, 0.116144, 0.116144, 0.092836, 0.092836, 0.185702, 0.145664, 0.145664, 0.145664, 0.131468, 0.136279, 0.136279, 0.135708, 0.11362, 0.119626, 0.11983]"
COC(=O)c1ccc(Cl)c(N(C)c2ncccc2N)c1,"[-0.127622, -0.246312, 0.601595, -0.6121, -0.065, -0.105733, -0.140526, 0.074912, -0.088678, 0.129702, -0.165583, -0.208838, 0.199428, -0.460574, 0.05324, -0.131267, -0.16149, 0.196271, -0.668743, -0.182796, 0.113569, 0.113569, 0.113569, 0.123937, 0.139101, 0.113523, 0.113523, 0.113523, 0.08424, 0.122957, 0.13352, 0.350866, 0.350866, 0.12335]"
Clc1cc2nc(N(C)C)c3nnc(CC)n3c2cc1,"[-0.140002, 0.164668, -0.242291, 0.192169, -0.509251, 0.276232, -0.003563, -0.221638, -0.221638, 0.171768, -0.315826, -0.367563, 0.299852, -0.164089, -0.308843, -0.05168, 0.086544, -0.145605, -0.169166, 0.148535, 0.112593, 0.112593, 0.112593, 0.112593, 0.112593, 0.112593, 0.121128, 0.121128, 0.10824, 0.10824, 0.10824, 0.138271, 0.140586]"
O=S(=O)(NC1CCCC1)C1CN(S(=O)(=O)c2ccccn2)C1,"[-0.653423, 1.24137, -0.653423, -0.603956, 0.203418, -0.185661, -0.113022, -0.113022, -0.185661, -0.194902, -0.004903, -0.319834, 1.12372, -0.613644, -0.613644, 0.042984, -0.117229, -0.014098, -0.11198, 0.118639, -0.361261, -0.004903, 0.364108, 0.0518, 0.080541, 0.080541, 0.065466, 0.065466, 0.065466, 0.065466, 0.080541, 0.080541, 0.170318, 0.107037, 0.107037, 0.15111, 0.135257, 0.138225, 0.111437, 0.107037, 0.107037]"
Nc1nc(Cl)c(Br)cc1I,"[-0.644308, 0.452467, -0.487945, 0.272044, -0.119932, -0.035476, -0.098603, -0.079462, -0.114017, -0.054429, 0.374918, 0.374918, 0.159825]"
O=c1nc[nH]c(O)c1C(c1cccs1)c1c(O)[nH]cnc1=O,"[-0.696111, 0.560253, -0.599735, 0.319099, -0.35136, 0.481954, -0.494059, -0.285657, 0.061996, 0.017678, -0.190177, -0.121455, -0.205973, 0.038938, -0.285657, 0.481954, -0.494059, -0.35136, 0.319099, -0.599735, 0.560253, -0.696111, 0.135369, 0.394054, 0.48016, 0.092537, 0.134083, 0.125276, 0.159166, 0.48016, 0.394054, 0.135369]"
CCCN1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.320574, -0.101529, -0.013167, -0.28306, 0.435355, -0.076089, -0.564001, 0.277441, -0.159709, -0.045955, -0.10042, -0.06261, -0.211943, 1.186474, -0.586503, -0.586503, 0.106561, 0.106561, 0.106561, 0.078341, 0.078341, 0.102182, 0.102182, 0.137079, 0.126704, 0.129446, 0.138834]"
n1c(N2CCN(N3CCCCC3)CC2)c2[nH]c3c(c2cc1)cccc3,"[-0.476326, 0.259383, -0.222507, -0.038463, -0.078927, -0.171234, -0.171537, -0.0518, -0.141738, -0.120906, -0.141738, -0.0518, -0.078927, -0.038463, 0.049933, -0.322836, 0.196603, -0.052942, 0.008791, -0.1946, 0.058344, -0.114141, -0.141732, -0.085868, -0.208757, 0.075833, 0.075833, 0.077249, 0.077249, 0.064444, 0.064444, 0.074758, 0.074758, 0.070057, 0.070057, 0.074758, 0.074758, 0.064444, 0.064444, 0.077249, 0.077249, 0.075833, 0.075833, 0.348314, 0.130059, 0.083318, 0.114836, 0.104559, 0.107143, 0.134708]"
O=c1[nH]cnc2n(O[C@H]3O[C@@H](CO)OC3)cnc12,"[-0.673179, 0.544178, -0.360475, 0.285904, -0.47028, 0.228712, 0.103241, -0.21733, 0.305429, -0.379238, 0.354929, 0.029514, -0.629084, -0.362503, -0.019711, 0.114198, -0.450033, -0.066642, 0.406271, 0.137489, 0.083467, 0.058764, 0.072965, 0.072965, 0.446386, 0.107157, 0.107157, 0.169749]"
Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1C,"[-0.236808, 0.034763, -0.11083, -0.21861, -0.274373, 0.108619, -0.258956, 0.312947, -0.381258, -0.370765, 0.178881, -0.02761, -0.301267, 0.600236, -0.732441, -0.379763, -0.056439, 0.186301, -0.188379, -0.154191, 0.074904, -0.379681, -0.012695, -0.230478, 0.124977, 0.124977, 0.124977, 0.124731, 0.126426, 0.13912, 0.143201, 0.143201, 0.169256, 0.169256, 0.356849, 0.081503, 0.081503, 0.04919, 0.083674, 0.083674, 0.08443, 0.08443, 0.05756, 0.05756, 0.1358, 0.1358, 0.1358]"
CCS(=O)(=O)N1CC[NH2+]CC1c1nc(-c2ccccc2)no1,"[-0.298886, -0.272676, 1.187843, -0.616368, -0.616368, -0.35145, -0.048511, -0.028223, -0.200878, -0.047922, 0.016652, 0.396036, -0.515147, 0.324926, 0.005325, -0.105535, -0.093964, -0.077504, -0.093964, -0.105535, -0.314947, -0.080586, 0.123465, 0.123465, 0.123465, 0.169129, 0.169129, 0.110101, 0.110101, 0.126602, 0.126602, 0.384432, 0.384432, 0.138349, 0.138349, 0.139564, 0.112183, 0.116471, 0.113191, 0.116471, 0.112183]"
O=C([O-])c1nonc1C[NH+]1CC[NH2+]CC1C(=O)[O-],"[-0.732216, 0.697118, -0.790556, 0.003869, -0.206559, 0.087201, -0.238413, 0.171309, -0.09162, -0.00859, -0.076524, -0.01972, -0.197377, -0.048268, -0.046514, 0.666844, -0.733706, -0.796312, 0.1466, 0.175926, 0.311825, 0.138004, 0.127786, 0.120047, 0.138273, 0.380381, 0.38866, 0.135858, 0.138191, 0.158482]"
N#CC(C(=O)c1cccs1)c1cc(F)cc(F)c1,"[-0.513088, 0.369807, -0.182617, 0.462304, -0.519112, -0.151836, -0.075477, -0.118594, -0.14097, 0.126318, 0.142174, -0.310188, 0.34994, -0.157943, -0.361899, 0.34994, -0.157943, -0.310188, 0.200363, 0.142951, 0.146004, 0.182024, 0.167015, 0.194001, 0.167015]"
Brc1cc2c([nH]c(O)c2N=Nc2[n-]nnn2)cc1,"[-0.158682, 0.102484, -0.178846, -0.03189, 0.170984, -0.370334, 0.465436, -0.497541, -0.074666, -0.105829, -0.327595, 0.399067, -0.466499, -0.220009, -0.222176, -0.461208, -0.163643, -0.157366, 0.127036, 0.403346, 0.497129, 0.143358, 0.127446]"
Cn1c(=O)c2c(nc(SC3Nc4ccccc4N3)n2C)n(C)c1=O,"[-0.203525, -0.174961, 0.496859, -0.6127, -0.167331, 0.283554, -0.556536, 0.26724, -0.297222, 0.29321, -0.413021, 0.142655, -0.20014, -0.127268, -0.127268, -0.20014, 0.142655, -0.413021, 0.07016, -0.233077, -0.115169, -0.199082, 0.594484, -0.656137, 0.124672, 0.124672, 0.124672, 0.09936, 0.341747, 0.132163, 0.105882, 0.105882, 0.132163, 0.341747, 0.130863, 0.130863, 0.130863, 0.126744, 0.126744, 0.126744]"
F/C(=C/C[NH3+])COc1ccc(Oc2ccccc2)cc1,"[-0.171099, 0.256037, -0.312769, 0.094201, -0.435267, -0.031021, -0.253338, 0.243297, -0.213056, -0.169875, 0.225487, -0.28876, 0.273843, -0.237052, -0.065595, -0.145425, -0.070744, -0.228878, -0.177159, -0.193336, 0.164223, 0.093025, 0.09217, 0.395891, 0.396617, 0.398447, 0.111646, 0.112248, 0.142112, 0.140698, 0.120434, 0.107705, 0.105776, 0.10701, 0.13505, 0.142783, 0.134671]"
S(=O)(=O)(OC1C[NH+](CC#CCN(C(=O)C)C)CC1)C,"[1.363183, -0.661387, -0.672692, -0.419921, 0.233925, -0.126506, 0.012906, -0.011072, -0.126395, -0.103096, 0.001805, -0.126482, 0.599722, -0.699773, -0.486811, -0.223322, -0.033944, -0.202315, -0.58076, 0.071018, 0.140274, 0.14555, 0.340448, 0.155955, 0.158499, 0.11977, 0.133491, 0.152296, 0.15603, 0.165903, 0.106265, 0.116759, 0.118193, 0.120588, 0.119407, 0.118405, 0.116252, 0.243053, 0.229947, 0.234834]"
S(=O)(=O)(N)c1ccc(-[n+]2c(C)c(C)c(C)cc2C)cc1,"[1.275814, -0.660294, -0.663971, -0.837988, -0.121756, -0.060385, -0.148185, 0.167246, -0.051521, 0.243623, -0.423159, 0.012422, -0.363407, 0.205884, -0.387539, -0.259941, 0.302877, -0.431493, -0.142685, -0.051934, 0.415825, 0.414095, 0.1465, 0.172619, 0.145815, 0.165283, 0.157436, 0.133404, 0.133833, 0.137347, 0.142729, 0.139605, 0.146982, 0.16832, 0.162007, 0.149336, 0.158857, 0.166264, 0.140135]"
CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)o1,"[-0.362734, 0.129706, -0.294494, 0.551106, -0.657114, -0.005378, -0.159352, -0.242006, 0.005776, -0.526143, 0.711199, -0.230729, -0.230729, -0.230729, 0.711199, -0.230729, -0.230729, -0.230729, 0.476831, -0.649405, -0.218324, 0.117875, 0.117875, 0.117875, 0.070137, 0.070137, 0.172998, 0.455202, 0.395705, 0.395705]"
s1c(NC(=O)c2c(=O)c3c([nH]c2C(O)C)cccc3)ncc1,"[0.042993, 0.348809, -0.405394, 0.569777, -0.566957, -0.330112, 0.420287, -0.592353, -0.112924, 0.215545, -0.283029, 0.244028, 0.235077, -0.618053, -0.401186, -0.190363, -0.057869, -0.106594, -0.082692, -0.510188, 0.046071, -0.255127, 0.335708, 0.360463, 0.070473, 0.442363, 0.128202, 0.130147, 0.130271, 0.151233, 0.119673, 0.11962, 0.108586, 0.119099, 0.174416]"
CCOC(=O)C1(C#N)C2(CCCCC2)C1(C#N)C(=O)OCC,"[-0.374364, 0.12588, -0.268093, 0.589714, -0.522722, -0.101331, 0.32892, -0.467724, 0.148488, -0.188621, -0.111483, -0.125597, -0.111483, -0.188621, -0.101331, 0.32892, -0.467724, 0.589714, -0.522722, -0.268093, 0.12588, -0.374364, 0.123245, 0.123245, 0.123245, 0.083257, 0.083257, 0.10469, 0.10469, 0.081192, 0.081192, 0.070363, 0.070363, 0.081192, 0.081192, 0.10469, 0.10469, 0.083257, 0.083257, 0.123245, 0.123245, 0.123245]"
Cc1cc(C(N)=[NH2+])nc2c(Cl)cc(Cl)c(Cl)c12,"[-0.391632, 0.210897, -0.218382, 0.134628, 0.513742, -0.595847, -0.625364, -0.347916, 0.162027, 0.103142, -0.092511, -0.188695, 0.109586, -0.081464, 0.04638, -0.061619, -0.044251, 0.134574, 0.134574, 0.134574, 0.163135, 0.393178, 0.393178, 0.418241, 0.418241, 0.177585]"
Cc1[nH+]c2cc3c(cc2n1CC(C)(C)O)OCCO3,"[-0.463448, 0.406588, -0.32115, 0.145828, -0.274172, 0.159889, 0.159882, -0.263933, 0.074169, -0.048797, -0.118975, 0.422953, -0.445883, -0.445883, -0.676383, -0.252993, 0.014761, 0.014761, -0.255545, 0.176255, 0.176255, 0.176255, 0.422178, 0.179073, 0.169199, 0.122582, 0.122582, 0.128149, 0.128149, 0.128149, 0.128149, 0.128149, 0.128149, 0.456662, 0.099599, 0.099599, 0.099599, 0.099599]"
CC(=O)c1cc2ccc3c(c2oc1=O)C[NH+](C(C)c1ccccc1)CO3,"[-0.473925, 0.574357, -0.587802, -0.248729, 0.027308, -0.054415, -0.067032, -0.213061, 0.258479, -0.139364, 0.246399, -0.236909, 0.604797, -0.587971, -0.058812, -0.078187, 0.120922, -0.388561, 0.024029, -0.141894, -0.088864, -0.100979, -0.087682, -0.148538, 0.120612, -0.222476, 0.163329, 0.143735, 0.160607, 0.151838, 0.145658, 0.155223, 0.150099, 0.163705, 0.333884, 0.123554, 0.132009, 0.137467, 0.137783, 0.121976, 0.11108, 0.111185, 0.111619, 0.12974, 0.11639, 0.147417]"
C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CC2CCC2)C1,"[-0.358877, -0.010279, -0.159449, -0.008498, 0.68655, -0.809566, -0.826793, -0.161623, -0.144142, -0.039552, -0.147654, 0.53733, -0.690534, -0.310014, 0.066017, -0.173613, -0.127289, -0.173613, -0.066101, 0.13272, 0.13272, 0.088367, 0.085056, 0.085056, 0.077319, 0.077319, 0.079724, 0.079724, 0.088665, 0.088665, 0.120059, 0.120059, 0.046811, 0.076605, 0.076605, 0.071639, 0.071639, 0.076605, 0.076605, 0.082869, 0.082869]"
S1C(c2c(O)c(C)ncc2COP([O-])([O-])=O)[NH2+]C(C([O-])=O)C1,"[-0.092703, 0.099491, -0.106686, 0.197593, -0.461016, 0.188385, -0.407296, -0.383038, 0.012404, 0.011048, 0.058877, -0.485928, 1.544234, -1.049347, -1.049347, -1.050997, -0.219138, 0.033349, 0.623443, -0.716658, -0.720227, -0.18015, 0.09811, 0.41003, 0.134937, 0.134937, 0.134937, 0.09641, 0.053301, 0.053301, 0.332576, 0.332576, 0.119186, 0.126702, 0.126702]"
O=C1N=C(NC2CCCCC2)C2(N1)CC[NH+](Cc1ccccc1)CC2,"[-0.748619, 0.728683, -0.712784, 0.396428, -0.344991, 0.175855, -0.184293, -0.120815, -0.127256, -0.11882, -0.1903, 0.19606, -0.520033, -0.231429, -0.025028, -0.007476, -0.109521, 0.060174, -0.144962, -0.097685, -0.094823, -0.093611, -0.149447, -0.044588, -0.229945, 0.331265, 0.055849, 0.091399, 0.082597, 0.071401, 0.07125, 0.068175, 0.068813, 0.071798, 0.071692, 0.081476, 0.087998, 0.387559, 0.133583, 0.11993, 0.106161, 0.127396, 0.323997, 0.143778, 0.135594, 0.122993, 0.111062, 0.108729, 0.109676, 0.130762, 0.139794, 0.127338, 0.126295, 0.130868]"
s1c2nc3c(c(N)c2c2c1CCC2)C(=O)[C@@H](C)CC3,"[-0.010569, 0.181082, -0.536158, 0.298691, -0.286846, 0.342457, -0.588461, -0.163453, 0.015772, -0.014233, -0.14344, -0.105106, -0.154584, 0.451763, -0.55036, -0.039706, -0.348036, -0.144081, -0.203175, 0.353602, 0.353602, 0.088323, 0.088323, 0.077081, 0.077081, 0.087399, 0.087399, 0.092268, 0.105916, 0.105916, 0.105916, 0.086111, 0.086111, 0.101694, 0.101694]"
[O-][N+](=O)c1cc(C=NN=C2[C@]3(C)C[N@@H+]4C[C@H]2C[N@H+](C3)CC4)ccc1,"[-0.419104, 0.599408, -0.422914, 0.053195, -0.13966, 0.058562, 0.0687, -0.156618, -0.331762, 0.20708, 0.105775, -0.38228, -0.11072, 0.006236, -0.07759, -0.082992, -0.077051, 0.003901, -0.109354, -0.061119, -0.062713, -0.067053, -0.077745, -0.09499, 0.153565, 0.101303, 0.126811, 0.123781, 0.122998, 0.147786, 0.147113, 0.358251, 0.139066, 0.139397, 0.131431, 0.14143, 0.139048, 0.358498, 0.145773, 0.148272, 0.134743, 0.135235, 0.135623, 0.133925, 0.124637, 0.136729, 0.145394]"
Cc1c(S(=O)(=O)c2cccs2)c2ccccc2n1CC[NH3+],"[-0.417164, 0.264704, -0.350242, 1.137209, -0.659875, -0.659875, -0.226406, -0.075773, -0.10639, -0.149573, 0.145241, 0.016711, -0.133796, -0.113134, -0.09923, -0.188552, 0.109762, -0.051894, -0.077526, 0.02019, -0.441206, 0.150326, 0.150326, 0.150326, 0.146167, 0.142865, 0.184975, 0.104254, 0.110189, 0.111201, 0.138252, 0.122981, 0.122981, 0.106388, 0.106388, 0.403067, 0.403067, 0.403067]"
Cc1nccn1C(c1cccc(Cl)c1)C(C)[NH3+],"[-0.431544, 0.353045, -0.58408, -0.039974, -0.129567, -0.052908, 0.003225, 0.07319, -0.157126, -0.059215, -0.170006, 0.167796, -0.142813, -0.212153, 0.201953, -0.408082, -0.475138, 0.149077, 0.149077, 0.149077, 0.125649, 0.156616, 0.133683, 0.133133, 0.115886, 0.135067, 0.124835, 0.096386, 0.132433, 0.132433, 0.132433, 0.399203, 0.399203, 0.399203]"
CC([NH3+])C(=O)c1cc2cccc(Br)c2s1,"[-0.38707, 0.120675, -0.464781, 0.413598, -0.49286, -0.109908, -0.107395, 0.069841, -0.119981, -0.083092, -0.11609, 0.065894, -0.100703, -0.027878, 0.039241, 0.134947, 0.134947, 0.134947, 0.125695, 0.403892, 0.403892, 0.403892, 0.154826, 0.135803, 0.125442, 0.142229]"
CN(Cc1cc(Cl)cn1C)C(=O)NC1CCC([NH+](C)C)C1,"[-0.231286, -0.212446, -0.069558, 0.085913, -0.328245, 0.061113, -0.116024, -0.186075, 0.072769, -0.238655, 0.627888, -0.666095, -0.489971, 0.189913, -0.178971, -0.183244, 0.117338, 0.057329, -0.259279, -0.259279, -0.256867, 0.118751, 0.118751, 0.118751, 0.100773, 0.100773, 0.151967, 0.146467, 0.123323, 0.123323, 0.123323, 0.332564, 0.050277, 0.099712, 0.099712, 0.103442, 0.103442, 0.101673, 0.244984, 0.14479, 0.14479, 0.14479, 0.14479, 0.14479, 0.14479, 0.116491, 0.116491]"
CCCn1nnc(NCc2cccc(Cl)c2)n1,"[-0.321204, -0.099127, -0.071568, 0.147149, -0.038301, -0.3524, 0.448981, -0.538685, 0.013396, 0.106037, -0.159654, -0.062399, -0.183741, 0.166864, -0.15766, -0.230622, -0.37405, 0.103739, 0.104162, 0.106775, 0.071494, 0.078515, 0.0939, 0.113321, 0.090979, 0.080965, 0.105833, 0.116149, 0.131648, 0.139141, 0.370363]"
COc1nc(C)nc2onc(-c3ccc(C)s3)c12,"[-0.13238, -0.188445, 0.478007, -0.549541, 0.54166, -0.444946, -0.559798, 0.413287, -0.090846, -0.300991, 0.211874, -0.062117, -0.113834, -0.200425, 0.115522, -0.367393, 0.040395, -0.273902, 0.117515, 0.117515, 0.117515, 0.150948, 0.150948, 0.150948, 0.130826, 0.144138, 0.134507, 0.134507, 0.134507]"
O=C(Cc1nnn(C(F)(F)F)n1)c1ccc(Br)cc1,"[-0.535528, 0.507769, -0.360583, 0.359978, -0.281717, -0.059371, 0.035561, 0.862551, -0.224738, -0.224738, -0.224738, -0.306381, -0.063737, -0.064622, -0.14228, 0.135035, -0.125655, -0.14228, -0.064622, 0.191704, 0.191704, 0.127181, 0.141164, 0.141164, 0.127181]"
CC(C)(C[NH+]1CCC[NH2+]CC1)c1c(F)cccc1Cl,"[-0.407542, 0.222879, -0.407542, -0.138127, -0.010856, -0.050812, -0.183162, -0.015608, -0.207877, -0.039238, -0.089197, -0.121924, 0.262841, -0.139386, -0.240176, -0.042891, -0.188699, 0.122737, -0.096431, 0.12733, 0.12733, 0.12733, 0.12733, 0.12733, 0.12733, 0.114427, 0.114427, 0.30647, 0.124412, 0.124412, 0.124475, 0.124475, 0.112472, 0.112472, 0.379244, 0.379244, 0.137596, 0.137596, 0.153075, 0.153075, 0.152694, 0.125901, 0.130566]"
Cc1ncsc1C(=O)c1ccc(S(C)(=O)=O)o1,"[-0.402306, 0.309338, -0.415849, 0.04502, 0.104715, -0.21682, 0.419869, -0.510815, 0.094752, -0.152123, -0.143945, 0.034189, 1.206214, -0.563196, -0.670286, -0.670286, -0.131428, 0.141913, 0.141913, 0.141913, 0.180856, 0.183309, 0.189652, 0.2278, 0.2278, 0.2278]"
O=C1NC(CC2=c3ccccc3=NC2)C(=O)N1c1cccc(Cl)c1,"[-0.648811, 0.672726, -0.458047, 0.059834, -0.214053, 0.108821, -0.053755, -0.108554, -0.106286, -0.044647, -0.191416, 0.258848, -0.567188, -0.07469, 0.517301, -0.517362, -0.280428, 0.231495, -0.186686, -0.055378, -0.17072, 0.171138, -0.140346, -0.247855, 0.393027, 0.120618, 0.125986, 0.125986, 0.118449, 0.112304, 0.118781, 0.125405, 0.133923, 0.133923, 0.129312, 0.124625, 0.135911, 0.147811]"
O=c1n(CC#CCO)c(=O)cc(Nc2cc(CC)c(C)cc2)[nH]1,"[-0.686631, 0.687443, -0.257294, 0.046894, -0.135595, -0.144415, 0.172639, -0.651123, 0.570275, -0.682411, -0.531947, 0.469201, -0.387052, 0.221993, -0.25359, 0.066306, -0.112805, -0.321118, 0.095342, -0.372426, -0.149707, -0.187858, -0.454848, 0.124857, 0.12635, 0.076265, 0.088797, 0.460566, 0.165425, 0.369162, 0.134037, 0.077264, 0.080774, 0.100736, 0.103597, 0.102074, 0.116604, 0.12077, 0.117055, 0.112562, 0.121994, 0.399839]"
CCCNc1c(N2CCCC(C(=O)OCC)C2)c(=O)c1=O,"[-0.327133, -0.099487, 0.024688, -0.332328, 0.058631, 0.005875, 0.010239, -0.03499, -0.146718, -0.140925, -0.139228, 0.626367, -0.614704, -0.284609, 0.126121, -0.361948, -0.053663, 0.272514, -0.508763, 0.25068, -0.573615, 0.101626, 0.101626, 0.101626, 0.074754, 0.074754, 0.06684, 0.06684, 0.302633, 0.093288, 0.093288, 0.095664, 0.095664, 0.086777, 0.086777, 0.124101, 0.069328, 0.069328, 0.118021, 0.118021, 0.118021, 0.092011, 0.092011]"
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3,"[-0.362978, 0.127273, -0.296261, 0.598783, -0.646514, -0.319428, 0.008355, 0.232497, -0.494231, 0.388627, -0.057303, -0.3412, -0.576666, 0.455377, -0.251779, 0.267518, -0.34618, 0.190267, -0.365599, 0.117063, 0.117063, 0.117063, 0.06435, 0.06435, 0.145574, 0.145574, 0.145574, 0.349876, 0.07322, 0.07322, 0.376512]"
C(=Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.155719, -0.042424, 0.122945, -0.125347, -0.322021, 0.116979, -0.137013, -0.100928, -0.074204, -0.165176, 0.070622, -0.046915, 0.110526, -0.155527, -0.356089, 0.125806, -0.14118, -0.10276, -0.077954, -0.165105, 0.07002, 0.124128, 0.153214, 0.137301, 0.11705, 0.119862, 0.1444, 0.123589, 0.123589, 0.135119, 0.11705, 0.117479, 0.138685]"
COCC(C)C1CC[NH+](Cc2cc(F)c(O)c(OC)c2)CC1,"[-0.133682, -0.300153, 0.032119, 0.010391, -0.364242, -0.006633, -0.187523, -0.036945, -0.01581, -0.083457, 0.08884, -0.303037, 0.184407, -0.141822, 0.086874, -0.479752, 0.179412, -0.218849, -0.118372, -0.290176, -0.036945, -0.187523, 0.090846, 0.090846, 0.090846, 0.05578, 0.05578, 0.057827, 0.10648, 0.10648, 0.10648, 0.062118, 0.100353, 0.100353, 0.114562, 0.114562, 0.314109, 0.128386, 0.128386, 0.157692, 0.459588, 0.099553, 0.099553, 0.099553, 0.152917, 0.114562, 0.114562, 0.100353, 0.100353]"
BrC1C(C)(C)CC(C23OOC(CO)(C=C2)CC3)CC1,"[-0.251104, 0.059369, 0.205562, -0.387447, -0.391218, -0.200475, -0.041082, 0.248419, -0.236159, -0.257611, 0.245078, 0.053605, -0.606788, -0.180044, -0.173086, -0.196254, -0.20277, -0.145296, -0.161502, 0.09082, 0.107265, 0.119515, 0.112976, 0.104295, 0.116495, 0.112488, 0.088471, 0.089871, 0.074015, 0.071443, 0.083757, 0.441477, 0.137028, 0.133702, 0.10306, 0.092039, 0.101584, 0.099909, 0.078358, 0.082747, 0.087491, 0.09]"
Nc1cc(SCC2CCCC2)cc(S(N)(=O)=O)c1,"[-0.705684, 0.328798, -0.242664, 0.102109, -0.16633, -0.173765, 0.052074, -0.153688, -0.114183, -0.113628, -0.157966, -0.189373, -0.099802, 1.290549, -0.837319, -0.671596, -0.671689, -0.22231, 0.364686, 0.361988, 0.14515, 0.09857, 0.103801, 0.05538, 0.072876, 0.074021, 0.061785, 0.062349, 0.061841, 0.062846, 0.072045, 0.068258, 0.121665, 0.401815, 0.413021, 0.144369]"
COc1ccc(COC2(C[NH3+])CCCC(C)C2)cc1,"[-0.125988, -0.254671, 0.262267, -0.22908, -0.120019, 0.028208, 0.040018, -0.369854, 0.275228, -0.045689, -0.42826, -0.225719, -0.115642, -0.160786, 0.100952, -0.37199, -0.262441, -0.120019, -0.22908, 0.105352, 0.105352, 0.105352, 0.129413, 0.117242, 0.059215, 0.059215, 0.104681, 0.104681, 0.393162, 0.393162, 0.393162, 0.0986, 0.0986, 0.071679, 0.071679, 0.073082, 0.073082, 0.043639, 0.102811, 0.102811, 0.102811, 0.098564, 0.098564, 0.117242, 0.129413]"
CCCNC(=O)C(CC)n1nc(CC)n2c(cc3oc(C)cc23)c1=O,"[-0.322664, -0.105976, 0.03944, -0.409251, 0.533064, -0.674404, -0.02891, -0.107833, -0.319007, 0.018852, -0.33938, 0.306674, -0.165931, -0.313158, -0.055433, -0.010914, -0.268068, 0.154677, -0.202094, 0.319044, -0.419036, -0.354754, 0.068033, 0.417191, -0.649608, 0.100357, 0.100357, 0.100357, 0.074801, 0.074801, 0.069318, 0.069318, 0.355466, 0.104846, 0.084517, 0.084517, 0.105554, 0.105554, 0.105554, 0.112952, 0.112952, 0.111014, 0.111014, 0.111014, 0.178026, 0.145243, 0.145243, 0.145243, 0.181431]"
Clc1sc(C2(C)OC(C([O-])=O)=CC2=O)cc1,"[-0.061248, 0.057765, 0.052112, -0.065553, 0.213114, -0.401705, -0.268329, 0.213922, 0.665887, -0.771281, -0.772533, -0.370474, 0.426358, -0.552641, -0.1249, -0.182151, 0.149834, 0.145049, 0.14464, 0.192239, 0.15227, 0.157626]"
CC(C)(C)OC(=O)N1CCCCC1CCOc1ncccc1C#N,"[-0.430626, 0.453524, -0.430626, -0.430626, -0.351922, 0.690367, -0.681133, -0.264769, -0.004205, -0.146192, -0.115337, -0.185016, 0.145634, -0.221888, 0.075671, -0.246281, 0.412321, -0.453674, 0.152454, -0.179008, -0.018916, -0.122304, 0.347013, -0.51755, 0.123971, 0.123971, 0.123971, 0.123971, 0.123971, 0.123971, 0.123971, 0.123971, 0.123971, 0.073651, 0.073651, 0.080446, 0.080446, 0.071355, 0.071355, 0.089363, 0.089363, 0.048617, 0.09664, 0.09664, 0.072184, 0.072184, 0.106251, 0.136791, 0.148414]"
O=C1N(C(=O)C)N(C)C[C@H]1NC(=O)Cc1ccccc1,"[-0.55123, 0.523359, -0.166186, 0.643147, -0.616494, -0.49276, -0.07285, -0.265345, -0.118928, 0.031221, -0.433542, 0.626947, -0.68854, -0.325545, 0.123105, -0.162665, -0.095692, -0.112452, -0.095692, -0.162665, 0.166748, 0.166748, 0.166748, 0.117425, 0.117425, 0.117425, 0.110727, 0.110727, 0.137609, 0.354009, 0.149937, 0.149937, 0.113844, 0.106158, 0.107342, 0.106158, 0.113844]"
COc1cc(C)c(Cl)c(C)c1-c1cc(N)no1,"[-0.133827, -0.206707, 0.247296, -0.302955, 0.146843, -0.367916, -0.010102, -0.119331, 0.112094, -0.373697, -0.166869, 0.254948, -0.389744, 0.438512, -0.692827, -0.505875, -0.093588, 0.108867, 0.108867, 0.108867, 0.139154, 0.1247, 0.1247, 0.1247, 0.124696, 0.124696, 0.124696, 0.196572, 0.376615, 0.376615]"
COc1ccc(-n2nnc(C#N)c2C(C)(C)C)cc1OC,"[-0.134842, -0.180031, 0.154764, -0.202892, -0.160667, 0.113057, 0.097828, -0.144616, -0.263957, 0.016752, 0.323166, -0.483355, 0.08149, 0.234063, -0.387396, -0.387396, -0.387396, -0.265815, 0.172479, -0.222781, -0.129291, 0.104215, 0.104215, 0.104215, 0.142917, 0.146321, 0.12008, 0.12008, 0.12008, 0.12008, 0.12008, 0.12008, 0.12008, 0.12008, 0.12008, 0.161589, 0.104215, 0.104215, 0.104215]"
s1c(N)c2c(NCCO)nc3ncnc(N)c3c2c1,"[0.040844, 0.260707, -0.588452, -0.259359, 0.432734, -0.342819, -0.016149, 0.1053, -0.63325, -0.616439, 0.416775, -0.567255, 0.307546, -0.586042, 0.480642, -0.804572, -0.184065, 0.09076, -0.285261, 0.379921, 0.379921, 0.310885, 0.070932, 0.070932, 0.066295, 0.066295, 0.437701, 0.084528, 0.356188, 0.356188, 0.168568]"
NC(=O)C1=C(Nc2ccc(Cl)cc2)Oc2ccccc2C1,"[-0.712392, 0.610424, -0.737549, -0.332567, 0.40649, -0.397619, 0.229161, -0.169204, -0.15456, 0.13503, -0.16219, -0.15456, -0.169204, -0.222195, 0.204522, -0.20315, -0.08889, -0.121554, -0.12936, 0.006178, -0.132254, 0.382913, 0.382913, 0.322624, 0.135827, 0.135857, 0.135857, 0.135827, 0.141711, 0.112001, 0.109635, 0.11749, 0.091393, 0.091393]"
CC(C)(C)n1ncc(Br)c1C(=O)NC1CC1,"[-0.414352, 0.34749, -0.414352, -0.414352, 0.09547, -0.304174, -0.064405, -0.032654, -0.060822, -0.052756, 0.538028, -0.6309, -0.409789, 0.142862, -0.256206, -0.256206, 0.124536, 0.124536, 0.124536, 0.124536, 0.124536, 0.124536, 0.124536, 0.124536, 0.124536, 0.154608, 0.335623, 0.079423, 0.12416, 0.12416, 0.12416, 0.12416]"
CC(CO)(CO)[NH+]1CN=C(NS(C)(=O)=O)NC1,"[-0.42561, 0.202566, 0.034333, -0.586812, 0.034333, -0.586812, -0.124545, 0.132063, -0.631101, 0.572305, -0.605689, 1.378845, -0.581049, -0.68365, -0.68365, -0.464571, 0.112785, 0.137842, 0.137842, 0.137842, 0.07987, 0.07987, 0.447086, 0.07987, 0.07987, 0.447086, 0.341438, 0.104702, 0.104702, 0.409498, 0.236113, 0.236113, 0.236113, 0.369688, 0.120358, 0.120358]"
S1C2(OC(n3c(=O)[nH]c(=O)cc3)C1)COP(=O)(O)OC2,"[-0.137846, 0.209028, -0.318588, 0.317584, -0.195068, 0.654132, -0.608365, -0.468645, 0.604325, -0.594184, -0.355886, 0.120876, -0.226527, 0.018313, -0.443516, 1.490668, -0.837005, -0.691077, -0.443516, 0.018313, 0.080782, 0.357245, 0.169223, 0.118509, 0.140258, 0.140258, 0.102192, 0.102192, 0.47194, 0.102192, 0.102192]"
COc1ccc(Cl)c2c1ncc1c(=O)[nH+]c(N)sc21,"[-0.123154, -0.232525, 0.188414, -0.157747, -0.118636, 0.092158, -0.05548, -0.046059, 0.128475, -0.311374, 0.126574, -0.148934, 0.585344, -0.560504, -0.408441, 0.458286, -0.548629, 0.042934, 0.08882, 0.107235, 0.106341, 0.08377, 0.157264, 0.154752, 0.112804, 0.426286, 0.428315, 0.423712]"
Fc1cc(Br)cc(F)c1C1=NCCN1,"[-0.136762, 0.322979, -0.298102, 0.177176, -0.103445, -0.298102, 0.322979, -0.136762, -0.253035, 0.412151, -0.600686, 0.021247, 0.015373, -0.43732, 0.180991, 0.180991, 0.077969, 0.077969, 0.068948, 0.068948, 0.336489]"
Cc1ccc(CNC(=O)c2cc(=O)sc3nc4ccccc4n23)o1,"[-0.409803, 0.27739, -0.285981, -0.25763, 0.182307, -0.029535, -0.369641, 0.5207, -0.614165, 0.158295, -0.328397, 0.457867, -0.491326, -0.025718, 0.285875, -0.515136, 0.171214, -0.155703, -0.097957, -0.094249, -0.163103, 0.087409, -0.072031, -0.226968, 0.135876, 0.135876, 0.135876, 0.157063, 0.163182, 0.107837, 0.107837, 0.358931, 0.200866, 0.133743, 0.117227, 0.119785, 0.122187]"
Cc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2,"[-0.422163, 0.30864, -0.172005, 0.356247, -0.309564, 0.440176, -0.607633, -0.11387, -0.331893, 0.536813, -0.579934, -0.302252, 0.021446, 0.07094, -0.151342, -0.09552, -0.115068, -0.094683, -0.155175, -0.270133, 0.152624, 0.1522, 0.151488, 0.128412, 0.125489, 0.120119, 0.121699, 0.137482, 0.075918, 0.112603, 0.107842, 0.107442, 0.106796, 0.110241, 0.135629, 0.140987]"
CCOc1cccc(C2(O)CCc3cc(OC)ccc3C2)n1,"[-0.364924, 0.126913, -0.316364, 0.417604, -0.286936, 0.001157, -0.21287, 0.203533, 0.302883, -0.626177, -0.214224, -0.148993, 0.080439, -0.29185, 0.257581, -0.259634, -0.125403, -0.253275, -0.121686, 0.030848, -0.23862, -0.514307, 0.118457, 0.118457, 0.118457, 0.069689, 0.069689, 0.142459, 0.123412, 0.120301, 0.431997, 0.091153, 0.091153, 0.087861, 0.087861, 0.128969, 0.104136, 0.104136, 0.104136, 0.125664, 0.112336, 0.101991, 0.101991]"
[O-]C(=O)C1=C2[C@@](OC)([C@H]3N1C(=O)[C@@H]3[C@H](O)C)CCCC2,"[-0.816354, 0.704293, -0.795224, -0.02167, -0.054285, 0.242178, -0.325724, -0.125667, 0.0037, -0.299521, 0.561703, -0.537513, -0.239866, 0.321749, -0.632154, -0.41575, -0.21944, -0.108561, -0.122211, -0.140253, 0.087564, 0.104366, 0.086844, 0.091619, 0.152265, 0.047472, 0.430734, 0.117358, 0.118723, 0.127142, 0.100815, 0.094655, 0.070283, 0.073088, 0.074124, 0.071463, 0.084697, 0.087361]"
O=C1c2c(cccc2)C(=O)C2=C1COC(OC(=O)C)C2,"[-0.499092, 0.427683, -0.056734, -0.0595, -0.075999, -0.067056, -0.069243, -0.073962, 0.41991, -0.490556, 0.018906, -0.06418, 0.046637, -0.357148, 0.376266, -0.344991, 0.73973, -0.62525, -0.513951, -0.26468, 0.120532, 0.125339, 0.12645, 0.117139, 0.104787, 0.093207, 0.054767, 0.180598, 0.162126, 0.174381, 0.135536, 0.138349]"
Clc1c([C@]2(C(=O)OC)n3c(cnc3)CC2)ccc(C#N)c1,"[-0.046439, 0.103464, -0.005624, 0.070386, 0.536974, -0.572718, -0.234201, -0.125685, -0.082345, 0.125973, -0.104506, -0.523803, 0.117351, -0.160803, -0.175254, -0.094471, -0.09787, 0.064296, 0.32218, -0.497166, -0.165762, 0.118005, 0.118005, 0.118005, 0.137911, 0.121152, 0.111605, 0.111605, 0.123384, 0.123384, 0.143112, 0.144898, 0.174956]"
CC[NH+]1CCC(N(C)c2ccc(Cl)cc2C#N)CC1,"[-0.361121, 0.014095, -0.013245, -0.033645, -0.199451, 0.119891, -0.233944, -0.224417, 0.151035, -0.142158, -0.114216, 0.153248, -0.127997, -0.161459, -0.014809, 0.337127, -0.521681, -0.20635, -0.02731, 0.124174, 0.124174, 0.124174, 0.105314, 0.105314, 0.330796, 0.115233, 0.115233, 0.101179, 0.101179, 0.046916, 0.105494, 0.105494, 0.105494, 0.149408, 0.14823, 0.165781, 0.101179, 0.101179, 0.115233, 0.115233]"
CC(C)CCn1nc(Br)nc1N(C)C,"[-0.363395, 0.129038, -0.363395, -0.192116, -0.043512, 0.090032, -0.42422, 0.327329, -0.052525, -0.580643, 0.380015, -0.164957, -0.217947, -0.217947, 0.104124, 0.104124, 0.104124, 0.045393, 0.104124, 0.104124, 0.104124, 0.084022, 0.084022, 0.096522, 0.096522, 0.110503, 0.110503, 0.110503, 0.110503, 0.110503, 0.110503]"
CCN(CC)c1ccc2cc(C(=O)[O-])c(=O)oc2c1,"[-0.358781, 0.031138, -0.220728, 0.031138, -0.358781, 0.211026, -0.19786, -0.087427, -0.048777, -0.023982, -0.249908, 0.734879, -0.806941, -0.809194, 0.609983, -0.646491, -0.256138, 0.276383, -0.308923, 0.109732, 0.109732, 0.109732, 0.06541, 0.06541, 0.06541, 0.06541, 0.109732, 0.109732, 0.109732, 0.122034, 0.129321, 0.154284, 0.15371]"
COc1nc2ccccc2nc1N(C)CC1CC[NH2+]C1,"[-0.135804, -0.176451, 0.331352, -0.471965, 0.157279, -0.168917, -0.103951, -0.096373, -0.178334, 0.157971, -0.443602, 0.22446, -0.085635, -0.236051, -0.067791, -0.003707, -0.183722, 0.002491, -0.206006, -0.033695, 0.104496, 0.119075, 0.106068, 0.117837, 0.109386, 0.110058, 0.120076, 0.10328, 0.113004, 0.113046, 0.07641, 0.087634, 0.068925, 0.103396, 0.090069, 0.098277, 0.100655, 0.37985, 0.380707, 0.108037, 0.108163]"
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1,"[-0.679659, 0.62794, -0.632269, 0.302085, -0.117765, -0.49738, 0.140401, -0.093245, 0.104722, -0.230873, -0.033322, 0.100352, -0.636391, -0.10599, 0.106482, -0.624246, 0.552801, -0.700491, -0.463447, 0.399353, 0.399353, 0.148592, 0.083615, 0.106325, 0.106325, 0.071868, 0.056865, 0.056865, 0.425753, 0.088058, 0.060116, 0.060116, 0.415007, 0.402085]"
O=C1C=C2C(=C3[C@@H](C=C2)[C@H]2[C@@](C)([C@@H](O)CC2)CC3)CC1,"[-0.666173, 0.524855, -0.345813, 0.159173, -0.036797, 0.069551, -0.050351, -0.056787, -0.180033, -0.034376, 0.076582, -0.384711, 0.224936, -0.653159, -0.209405, -0.158225, -0.17292, -0.167645, -0.13648, -0.253905, 0.136839, 0.101599, 0.10905, 0.1233, 0.066791, 0.118422, 0.115958, 0.120007, 0.044812, 0.41957, 0.085833, 0.089943, 0.079426, 0.078231, 0.077544, 0.082206, 0.091678, 0.094712, 0.094102, 0.089985, 0.120996, 0.110681]"
C[NH+]1CCC(C(C)(O)c2cccc(Cl)n2)CC1,"[-0.249635, 0.034608, -0.039232, -0.177829, -0.063923, 0.300787, -0.42133, -0.625652, 0.183173, -0.182647, 0.001105, -0.209218, 0.316298, -0.145982, -0.428375, -0.177829, -0.039232, 0.141901, 0.141901, 0.141901, 0.338129, 0.115575, 0.115575, 0.099933, 0.099933, 0.074697, 0.132102, 0.132102, 0.132102, 0.406838, 0.138768, 0.127441, 0.154993, 0.099933, 0.099933, 0.115575, 0.115575]"
S=C(N1CCN(C(=O)C)CC1)c1oc(-c2ccc(OC)cc2)cc1,"[-0.706132, 0.217416, 0.012019, -0.063726, -0.04492, -0.161949, 0.601921, -0.721417, -0.486646, -0.04492, -0.063726, 0.117711, -0.186805, 0.213588, -0.024828, -0.085887, -0.229435, 0.273898, -0.239329, -0.133141, -0.229435, -0.085887, -0.239531, -0.167936, 0.109989, 0.109989, 0.101341, 0.101341, 0.158571, 0.158571, 0.158571, 0.101341, 0.101341, 0.109989, 0.109989, 0.11513, 0.136828, 0.108551, 0.108551, 0.108551, 0.136828, 0.11513, 0.16306, 0.165431]"
Cc1cc(C(F)(F)F)cc(Br)c1N,"[-0.357928, 0.056618, -0.150814, -0.185174, 0.773433, -0.260388, -0.25963, -0.272351, -0.13579, -0.015526, -0.117782, 0.218988, -0.629362, 0.120267, 0.120073, 0.126671, 0.123139, 0.133478, 0.360815, 0.351264]"
CC(=O)c1nc(C)c(Cc2ncc(C)s2)s1,"[-0.481514, 0.539026, -0.556051, 0.028961, -0.409825, 0.244215, -0.38856, -0.027998, -0.211752, 0.207018, -0.439588, -0.052924, 0.07946, -0.361183, -0.000639, 0.09172, 0.164508, 0.164508, 0.164508, 0.137153, 0.137153, 0.137153, 0.147945, 0.147945, 0.134276, 0.134829, 0.134829, 0.134829]"
COc1ccc2nc(NC(=O)c3cc(=O)c(OC)co3)sc2c1,"[-0.131555, -0.24201, 0.265733, -0.232182, -0.129667, 0.166744, -0.50042, 0.353723, -0.381644, 0.508839, -0.54625, 0.152923, -0.285629, 0.419676, -0.608987, 0.057436, -0.192821, -0.136595, -0.015197, -0.085372, -0.003817, 0.001928, -0.255674, 0.107655, 0.107655, 0.107655, 0.135017, 0.131075, 0.378061, 0.184672, 0.114734, 0.114734, 0.114734, 0.173025, 0.151799]"
P([O-])(=O)(CCC[NH+]1CC(C([O-])=O)[NH2+]CC1)C,"[1.155209, -0.842856, -0.798009, -0.387573, -0.100685, -0.035886, -0.005861, -0.101643, -0.034823, 0.582445, -0.596042, -0.63492, -0.20224, -0.048507, -0.082618, -0.590629, 0.123835, 0.0879, 0.07646, 0.064508, 0.088611, 0.1105, 0.26133, 0.135097, 0.126654, 0.088314, 0.315165, 0.325613, 0.097702, 0.127418, 0.139665, 0.148463, 0.136909, 0.107615, 0.162878]"
S1(=O)(=O)c2c(cccc2)-c2oc(C([O-])=O)cc(=O)c2C1,"[1.154064, -0.657675, -0.664382, -0.131272, 0.01752, -0.090982, -0.060831, -0.065345, -0.077612, 0.200078, -0.128754, 0.174997, 0.652595, -0.764213, -0.781337, -0.307444, 0.462944, -0.612796, -0.097444, -0.330895, 0.126875, 0.131212, 0.132256, 0.140661, 0.174218, 0.213016, 0.190547]"
COc1ccc(C2[NH2+]C(C(=O)[O-])CC3NC=NC23)cc1,"[-0.129931, -0.245231, 0.268501, -0.227538, -0.101903, -0.004989, 0.06579, -0.227018, 0.005083, 0.681856, -0.805139, -0.77449, -0.222911, 0.121798, -0.4333, 0.258207, -0.584243, 0.070894, -0.101903, -0.227538, 0.107137, 0.107137, 0.107137, 0.131171, 0.118958, 0.113057, 0.349731, 0.349731, 0.122202, 0.112141, 0.112141, 0.060961, 0.359165, 0.126252, 0.086955, 0.118958, 0.131171]"
Cc1nn2c(=O)c(=CC3=Cc4ccccc4O[C@H]3C)sc2nc1=O,"[-0.405539, 0.205413, -0.218206, -0.015696, 0.508056, -0.492634, -0.123684, -0.030342, 0.012765, -0.14424, -0.02645, -0.10824, -0.139848, -0.063785, -0.226741, 0.240136, -0.297626, 0.23171, -0.412021, 0.062082, 0.310341, -0.510371, 0.531987, -0.578841, 0.15553, 0.15558, 0.149196, 0.155591, 0.138805, 0.117788, 0.110313, 0.112678, 0.137831, 0.068283, 0.134369, 0.129647, 0.126165]"
O=C(Oc1ccccc1)C1(S(=O)(=O)c2ccccc2)CCCC1,"[-0.529847, 0.599018, -0.25537, 0.253549, -0.206383, -0.073182, -0.114955, -0.073182, -0.206383, -0.127722, 1.078398, -0.645324, -0.645324, -0.124409, -0.064701, -0.091591, -0.054453, -0.091591, -0.064701, -0.155475, -0.113224, -0.113224, -0.155475, 0.144834, 0.114586, 0.111084, 0.114586, 0.144834, 0.124359, 0.124994, 0.120057, 0.124994, 0.124359, 0.10351, 0.10351, 0.078206, 0.078206, 0.078206, 0.078206, 0.10351, 0.10351]"
Cc1ncc(C2[NH2+]CCCC2NC(=O)OC(C)(C)C)cn1,"[-0.444032, 0.493268, -0.464263, 0.123341, -0.060781, 0.050073, -0.221862, -0.000836, -0.140034, -0.205228, 0.132989, -0.513481, 0.761433, -0.670279, -0.383041, 0.451916, -0.432328, -0.432328, -0.432328, 0.123341, -0.464263, 0.147049, 0.147049, 0.147049, 0.125564, 0.139384, 0.363465, 0.363465, 0.114701, 0.114701, 0.09195, 0.09195, 0.103033, 0.103033, 0.073253, 0.347135, 0.125598, 0.125598, 0.125598, 0.125598, 0.125598, 0.125598, 0.125598, 0.125598, 0.125598, 0.125564]"
Cc1ccc(C)c2c1NCC(C)C2[NH+]1CCOCC1,"[-0.359832, 0.046261, -0.155826, -0.207604, 0.117322, -0.382712, -0.116139, 0.12883, -0.416263, 0.003741, -0.003574, -0.370087, 0.056041, 0.016854, -0.101552, 0.036711, -0.329832, 0.036711, -0.101552, 0.118764, 0.118764, 0.118764, 0.107328, 0.103888, 0.127559, 0.127559, 0.127559, 0.304181, 0.068406, 0.068406, 0.0882, 0.112281, 0.112281, 0.112281, 0.096604, 0.328304, 0.125809, 0.125809, 0.089534, 0.089534, 0.089534, 0.089534, 0.125809, 0.125809]"
O=c1[nH]nc(CCC[NH+]2CCOCC2)n1C1CCCC1,"[-0.706871, 0.60677, -0.268469, -0.39602, 0.301438, -0.203988, -0.137523, -0.039494, -0.000427, -0.083235, 0.046856, -0.326229, 0.045293, -0.082286, -0.235652, 0.173698, -0.183058, -0.11151, -0.109918, -0.185719, 0.388145, 0.122082, 0.127922, 0.096749, 0.086401, 0.122229, 0.111658, 0.335265, 0.132318, 0.124011, 0.094173, 0.069256, 0.088211, 0.071369, 0.129, 0.129019, 0.069779, 0.081319, 0.082631, 0.066129, 0.068536, 0.068924, 0.065724, 0.082648, 0.082847]"
[P@@](O)(=N[C@@H](C(=O)NO)CC(C)C)(c1ccccc1)C,"[1.01871, -0.602376, -0.741924, 0.11024, 0.45886, -0.528906, -0.225875, -0.382951, -0.198078, 0.134254, -0.359218, -0.354875, -0.176174, -0.05303, -0.086311, -0.074254, -0.085971, -0.090052, -0.598109, 0.37699, 0.048972, 0.270613, 0.354403, 0.085285, 0.077375, 0.037765, 0.105793, 0.088628, 0.094987, 0.091515, 0.09943, 0.099651, 0.109362, 0.099911, 0.096788, 0.096157, 0.095065, 0.169261, 0.154715, 0.183375]"
NC(=O)c1csc(-c2cc(F)cc3c2OC(C[NH3+])C3)n1,"[-0.696579, 0.609148, -0.722365, 0.066501, -0.214028, 0.110792, 0.181072, -0.05053, -0.248569, 0.280423, -0.167412, -0.25552, 0.048712, 0.167917, -0.283298, 0.189704, -0.027326, -0.445657, -0.235252, -0.400338, 0.400334, 0.400334, 0.207746, 0.150094, 0.167249, 0.072278, 0.115309, 0.115309, 0.405436, 0.405436, 0.405436, 0.123819, 0.123819]"
Cc1ncc(C2NCCC2NC(=O)OC(C)(C)C)cn1,"[-0.445325, 0.490122, -0.474244, 0.117701, -0.040188, 0.074095, -0.523439, 0.026059, -0.209732, 0.152123, -0.505259, 0.755378, -0.686378, -0.393909, 0.459252, -0.432314, -0.432314, -0.432314, 0.117701, -0.474244, 0.144432, 0.144432, 0.144432, 0.11466, 0.062819, 0.273811, 0.068514, 0.068514, 0.093926, 0.093926, 0.05469, 0.357411, 0.124556, 0.124556, 0.124556, 0.124556, 0.124556, 0.124556, 0.124556, 0.124556, 0.124556, 0.11466]"
Cn1c(N2CCCC(C(=O)Nc3nccs3)C2)cc(=O)n(C)c1=O,"[-0.217914, -0.137533, 0.334471, -0.17926, -0.029728, -0.138694, -0.139716, -0.128953, 0.578979, -0.577494, -0.413482, 0.344172, -0.496606, 0.045733, -0.247318, 0.04895, -0.037999, -0.487919, 0.564894, -0.681052, -0.173242, -0.20173, 0.599885, -0.653422, 0.127218, 0.127218, 0.127218, 0.085733, 0.085733, 0.092715, 0.092715, 0.089682, 0.089682, 0.120384, 0.383712, 0.121795, 0.177921, 0.083478, 0.083478, 0.170385, 0.121971, 0.121971, 0.121971]"
Cc1ccc(N)c2c(Br)cnc(N(C)C)c12,"[-0.378167, 0.121893, -0.143756, -0.199079, 0.249243, -0.70652, -0.030178, 0.033783, -0.126781, 0.014747, -0.420727, 0.317358, -0.146676, -0.219806, -0.219806, -0.082352, 0.112465, 0.112465, 0.112465, 0.113404, 0.131296, 0.33412, 0.33412, 0.10594, 0.096758, 0.096758, 0.096758, 0.096758, 0.096758, 0.096758]"
COc1ccc(F)c(F)c1-c1nc2cnn(CC(C)C)c2[nH]1,"[-0.132902, -0.197365, 0.248156, -0.228236, -0.169362, 0.146331, -0.140863, 0.175283, -0.128038, -0.219638, 0.358013, -0.545595, 0.062682, -0.070055, -0.42605, 0.092983, -0.084327, 0.103974, -0.361393, -0.361393, 0.176833, -0.34154, 0.110555, 0.110555, 0.110555, 0.143265, 0.16382, 0.146133, 0.097554, 0.097554, 0.054798, 0.106591, 0.106591, 0.106591, 0.106591, 0.106591, 0.106591, 0.368165]"
CC(=O)C1(C)CC(C(=O)[O-])N(C(=O)OC(C)(C)C)C1,"[-0.48731, 0.552836, -0.567988, 0.06571, -0.376745, -0.199271, 0.004703, 0.664877, -0.847323, -0.748717, -0.264478, 0.702589, -0.670259, -0.357355, 0.454284, -0.430678, -0.430678, -0.430678, -0.051818, 0.159513, 0.159513, 0.159513, 0.122846, 0.122846, 0.122846, 0.105853, 0.105853, 0.080047, 0.125276, 0.125276, 0.125276, 0.125276, 0.125276, 0.125276, 0.125276, 0.125276, 0.125276, 0.075992, 0.075992]"
Cc1nc2c(-c3ccccc3)cnn2c(N(C)C)c1C,"[-0.404545, 0.312081, -0.456207, 0.240031, -0.1503, 0.094504, -0.149739, -0.09553, -0.116782, -0.09553, -0.149739, -0.018695, -0.349355, 0.07382, 0.210971, -0.136419, -0.218681, -0.218681, -0.06886, -0.338984, 0.135949, 0.135949, 0.135949, 0.104004, 0.105304, 0.103028, 0.105304, 0.104004, 0.139367, 0.101684, 0.101684, 0.101684, 0.101684, 0.101684, 0.101684, 0.119228, 0.119228, 0.119228]"
Fc1cc2c([nH]c(=O)c(CCC)c2OC#CC2CC2)cc1,"[-0.165265, 0.289242, -0.248678, -0.070779, 0.216249, -0.369619, 0.547884, -0.696353, -0.134879, -0.135258, -0.070893, -0.326143, 0.205237, -0.109588, 0.023707, -0.251539, 0.07498, -0.224776, -0.222225, -0.162832, -0.194567, 0.152869, 0.37428, 0.087785, 0.088276, 0.069201, 0.070692, 0.100627, 0.101754, 0.102044, 0.096032, 0.115774, 0.119162, 0.118912, 0.116644, 0.155044, 0.157]"
CCCCNC(=O)C1C(=O)NC(=O)N(c2ccccc2OCC)C1=O,"[-0.328569, -0.069718, -0.156341, 0.040493, -0.398373, 0.600334, -0.642881, -0.404006, 0.647896, -0.596197, -0.500365, 0.698806, -0.607819, -0.263519, 0.056859, -0.146915, -0.122008, -0.053503, -0.225742, 0.201325, -0.25854, 0.122215, -0.378627, 0.571148, -0.516376, 0.095082, 0.100988, 0.098919, 0.066597, 0.066633, 0.085842, 0.079228, 0.059952, 0.077148, 0.332276, 0.241954, 0.425514, 0.136214, 0.114476, 0.112371, 0.141559, 0.069602, 0.06903, 0.124784, 0.113664, 0.118588]"
Brc1occ2c1C1CCCCCC1OC2,"[-0.064058, 0.129992, -0.170531, -0.026089, -0.055968, -0.085776, -0.040396, -0.145929, -0.115018, -0.125919, -0.113133, -0.183463, 0.176506, -0.371656, 0.061234, 0.143548, 0.077972, 0.073874, 0.073874, 0.065805, 0.065805, 0.06328, 0.06328, 0.066515, 0.066515, 0.085704, 0.085704, 0.042323, 0.078005, 0.078005]"
O=C([O-])[C@@H]([NH2+][C@@H](CO)c1ccccc1)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.765992, 0.668637, -0.763532, -0.072154, -0.245426, 0.055277, 0.070905, -0.576135, 0.034894, -0.140375, -0.089947, -0.100986, -0.089947, -0.140375, 0.123742, -0.218526, 0.05088, -0.195058, 0.05088, -0.195058, 0.05088, -0.195058, -0.218526, -0.218526, 0.099965, 0.320331, 0.320331, 0.108089, 0.082247, 0.082247, 0.43706, 0.120815, 0.110045, 0.110482, 0.110045, 0.120815, 0.08514, 0.08514, 0.049093, 0.073155, 0.073155, 0.049093, 0.073155, 0.073155, 0.049093, 0.073155, 0.073155, 0.08514, 0.08514, 0.08514, 0.08514]"
COc1ccc(OC)c(CCC(C)(O)CC(=O)[O-])c1,"[-0.126017, -0.262972, 0.238568, -0.23713, -0.217266, 0.173499, -0.235886, -0.12924, 0.030745, -0.141063, -0.211253, 0.422445, -0.432719, -0.662281, -0.39923, 0.748309, -0.787628, -0.837575, -0.26348, 0.09884, 0.098962, 0.10975, 0.129622, 0.128112, 0.109517, 0.098777, 0.098666, 0.082385, 0.079042, 0.093141, 0.087681, 0.120834, 0.126341, 0.121543, 0.365731, 0.125719, 0.131373, 0.124135]"
O=C([O-])c1c(F)cc(Br)cc1Cl,"[-0.796702, 0.72244, -0.798275, -0.24245, 0.313926, -0.140459, -0.280076, 0.156693, -0.116406, -0.231734, 0.172644, -0.09467, 0.174785, 0.160283]"
Cc1ccc2c(c1)c1c3n2CC[NH+](CS(=O)(=O)[O-])C3CCC1,"[-0.368925, 0.136818, -0.177384, -0.187944, 0.100553, -0.029133, -0.203705, -0.06431, 0.027049, -0.094162, -0.039145, -0.064214, -0.002087, -0.25812, 1.303477, -0.742086, -0.742086, -0.753729, 0.069423, -0.187968, -0.108015, -0.135884, 0.113734, 0.113734, 0.113734, 0.108319, 0.121135, 0.114016, 0.106476, 0.106476, 0.13519, 0.13519, 0.312046, 0.186743, 0.186743, 0.132521, 0.105443, 0.105443, 0.080463, 0.080463, 0.081853, 0.081853]"
S1c2c(cccc2)N=C2NN=C([N+](C)(C)C)C=C12,"[0.045199, -0.037601, 0.20867, -0.172263, -0.092683, -0.105789, -0.13064, -0.566948, 0.347463, -0.128716, -0.219904, 0.219263, 0.226912, -0.276594, -0.286401, -0.279585, -0.228722, 0.010698, 0.119888, 0.112933, 0.112616, 0.126036, 0.367613, 0.147495, 0.14734, 0.162235, 0.162915, 0.160563, 0.168783, 0.160293, 0.162704, 0.163596, 0.192632]"
S(=O)(=O)(N1C[C@H](S(=O)(=O)C)CC1)c1cc(C)c(F)cc1,"[1.147294, -0.630255, -0.630255, -0.305683, -0.013098, -0.159869, 1.224804, -0.700459, -0.700459, -0.558121, -0.161659, 0.00165, -0.134767, -0.123777, 0.062646, -0.365582, 0.260071, -0.145299, -0.212032, -0.061901, 0.086935, 0.086935, 0.159599, 0.216154, 0.216154, 0.216154, 0.108362, 0.108362, 0.08651, 0.08651, 0.137995, 0.130608, 0.130608, 0.130608, 0.165693, 0.139565]"
Cc1ccc(S(=O)(=O)c2ncccc2C[NH2+]C2CC2)cc1,"[-0.390453, 0.205329, -0.151666, -0.069474, -0.136923, 1.072601, -0.640105, -0.641718, 0.0235, -0.335939, 0.10357, -0.104285, -0.097403, 0.054954, -0.058623, -0.189818, 0.100579, -0.254271, -0.258979, -0.066601, -0.152372, 0.128851, 0.13457, 0.13005, 0.131645, 0.132092, 0.105671, 0.141722, 0.165662, 0.128677, 0.128232, 0.349105, 0.371857, 0.127302, 0.142617, 0.133307, 0.141855, 0.131175, 0.130027, 0.13368]"
Cc1ccc(C)n1-c1c(C(=O)[O-])cnn1-c1nc2ccccc2o1,"[-0.392702, 0.183862, -0.285179, -0.277584, 0.185518, -0.393256, -0.151453, 0.240666, -0.214698, 0.722126, -0.789474, -0.82281, 0.060333, -0.331054, 0.008034, 0.481504, -0.543033, 0.14842, -0.152596, -0.105351, -0.087839, -0.183697, 0.178383, -0.213651, 0.130929, 0.130929, 0.130929, 0.143206, 0.143206, 0.130929, 0.130929, 0.130929, 0.15096, 0.136495, 0.115465, 0.114534, 0.146093]"
Clc1c(N2C(=S)N(C=O)CC2)ccc(Cl)c1,"[-0.0784, 0.086578, 0.110594, -0.117518, 0.361945, -0.576449, -0.122984, 0.433066, -0.544229, -0.05008, -0.048701, -0.130533, -0.148806, 0.169502, -0.127311, -0.21844, 0.109646, 0.105916, 0.12565, 0.121749, 0.089791, 0.140953, 0.144206, 0.163854]"
S(c1cc(C)c(OCC([O-])=O)cc1)C/C=C/C#Cc1ccccc1,"[-0.209826, 0.04834, -0.181002, 0.063836, -0.357109, 0.209054, -0.224144, -0.091391, 0.72433, -0.822391, -0.827943, -0.233524, -0.109478, -0.141007, -0.051281, -0.075287, -0.09129, -0.159889, 0.129223, -0.131387, -0.096181, -0.097385, -0.094625, -0.135233, 0.117615, 0.122388, 0.119046, 0.117251, 0.094416, 0.097273, 0.134369, 0.113834, 0.109959, 0.118149, 0.11131, 0.130457, 0.115465, 0.113102, 0.109998, 0.112189, 0.118767]"
COC(CCC[NH3+])(OC)c1ccc(C(C)(C)C)cc1C,"[-0.116732, -0.326564, 0.414228, -0.239691, -0.151425, 0.052699, -0.453708, -0.326564, -0.116732, -0.119864, -0.115263, -0.156385, 0.064792, 0.228825, -0.381023, -0.381023, -0.381023, -0.21817, 0.143861, -0.374173, 0.092455, 0.092455, 0.092455, 0.099449, 0.099449, 0.083, 0.083, 0.091352, 0.091352, 0.400332, 0.400332, 0.400332, 0.092455, 0.092455, 0.092455, 0.106747, 0.10865, 0.108084, 0.108084, 0.108084, 0.108084, 0.108084, 0.108084, 0.108084, 0.108084, 0.108084, 0.112077, 0.116791, 0.116791, 0.116791]"
Cc1ccnc(C(C2CC2)N2Cc3ncccc3C2=O)c1,"[-0.381441, 0.22849, -0.216305, 0.113404, -0.469878, 0.219518, 0.051515, -0.044341, -0.232095, -0.232095, -0.195561, -0.128363, 0.253808, -0.429901, 0.122862, -0.148247, -0.016591, -0.139804, 0.499585, -0.633096, -0.241251, 0.12903, 0.12903, 0.12903, 0.132316, 0.095101, 0.06903, 0.099302, 0.114375, 0.114375, 0.114375, 0.114375, 0.131943, 0.131943, 0.101993, 0.138248, 0.136346, 0.138976]"
CCCC1CCC(C[NH3+])C(Sc2cc(C)nn2C)C1,"[-0.326922, -0.072834, -0.158579, 0.031708, -0.153612, -0.167075, -0.031847, 0.023966, -0.433452, 0.017145, -0.150884, 0.075193, -0.345571, 0.267474, -0.382686, -0.499649, 0.200346, -0.251854, -0.20646, 0.096456, 0.096456, 0.096456, 0.061534, 0.061534, 0.071124, 0.071124, 0.053168, 0.076463, 0.076463, 0.086654, 0.086654, 0.087899, 0.088282, 0.088282, 0.39203, 0.39203, 0.39203, 0.08859, 0.165385, 0.129621, 0.129621, 0.129621, 0.1269, 0.1269, 0.1269, 0.083707, 0.083707]"
O1[C@@H](O)[C@H]([NH2+]C[C@@H](O)C[N+](C)(C)C)[C@@H](O)[C@H](O)[C@H]1CO,"[-0.383547, 0.362588, -0.60023, -0.014302, -0.195216, -0.080142, 0.211989, -0.600428, -0.159718, 0.273087, -0.287763, -0.284139, -0.280413, 0.156777, -0.595872, 0.117622, -0.632346, 0.091208, 0.065949, -0.578216, 0.058032, 0.457325, 0.124305, 0.354776, 0.338395, 0.113584, 0.140498, 0.089861, 0.437321, 0.130755, 0.14866, 0.160645, 0.150721, 0.156853, 0.162457, 0.147537, 0.150353, 0.153927, 0.150747, 0.153599, 0.074108, 0.43568, 0.059559, 0.394655, 0.06371, 0.080359, 0.06727, 0.457418]"
Cc1c(NC(=O)C2COC3C=CC=CC3O2)c(C(=O)N(C)C)nn1C,"[-0.374263, 0.09822, 0.052074, -0.369337, 0.538083, -0.599739, 0.0276, 0.00339, -0.339771, 0.138719, -0.163882, -0.096627, -0.100258, -0.157518, 0.135591, -0.314539, -0.044851, 0.471295, -0.641697, -0.046056, -0.220649, -0.220649, -0.36909, 0.18753, -0.253494, 0.135393, 0.135393, 0.135393, 0.301528, 0.095262, 0.085896, 0.085896, 0.062614, 0.124386, 0.116479, 0.116479, 0.12348, 0.063452, 0.112534, 0.112534, 0.112534, 0.112534, 0.112534, 0.112534, 0.134354, 0.134354, 0.134354]"
Cn1cc[nH+]c1Oc1ccc(Cl)cc1C(=O)[O-],"[-0.213286, 0.029835, -0.11533, -0.024529, -0.280353, 0.441237, -0.24538, 0.227145, -0.186672, -0.121028, 0.146369, -0.137821, -0.1452, -0.121855, 0.696919, -0.826421, -0.76575, 0.147262, 0.131951, 0.136652, 0.190072, 0.175918, 0.415897, 0.161175, 0.145599, 0.137595]"
COCCC(C)(C)C(=O)NC1CC(=O)N(C)C1c1ccc(F)cc1,"[-0.134781, -0.317585, 0.080187, -0.211721, 0.113359, -0.383302, -0.383302, 0.538251, -0.663762, -0.427001, 0.156557, -0.335971, 0.549385, -0.706809, -0.11611, -0.209854, 0.029101, 0.019519, -0.104966, -0.227352, 0.297739, -0.172346, -0.227352, -0.104966, 0.093053, 0.093053, 0.093053, 0.056725, 0.056725, 0.088506, 0.088506, 0.118285, 0.118285, 0.118285, 0.118285, 0.118285, 0.118285, 0.342185, 0.06941, 0.148438, 0.148438, 0.114799, 0.114799, 0.114799, 0.078572, 0.118902, 0.147253, 0.147253, 0.118902]"
Cc1nccc2c3ccc(O)cc3n(S(=O)(=O)[O-])c12,"[-0.403758, 0.258707, -0.496879, 0.072262, -0.186868, 0.030448, -0.076551, -0.0836, -0.25828, 0.356368, -0.561955, -0.354459, 0.198627, -0.281703, 1.387552, -0.705418, -0.705418, -0.711538, 0.048255, 0.126543, 0.126543, 0.126543, 0.08516, 0.132863, 0.121113, 0.130903, 0.465289, 0.159249]"
CCc1c(C)[nH]c2c(c(C)nc3ccccc23)c1=O,"[-0.327175, -0.080525, -0.166224, 0.282217, -0.410215, -0.315603, 0.22474, -0.22928, 0.365097, -0.397762, -0.538192, 0.223357, -0.172747, -0.07131, -0.099283, -0.126963, -0.065336, 0.399854, -0.620217, 0.103513, 0.103513, 0.103513, 0.074372, 0.074372, 0.145687, 0.145687, 0.145687, 0.360304, 0.127679, 0.127679, 0.127679, 0.11803, 0.116555, 0.115486, 0.135812]"
CC(C)(C)OC(=O)N1CC2Nc3sccc3C2C1,"[-0.432343, 0.455168, -0.432343, -0.432343, -0.34599, 0.693988, -0.682819, -0.244472, -0.075989, 0.132457, -0.455339, 0.09781, 0.036519, -0.243407, -0.151284, -0.076249, -0.043448, -0.048253, 0.125419, 0.125419, 0.125419, 0.125419, 0.125419, 0.125419, 0.125419, 0.125419, 0.125419, 0.089517, 0.089517, 0.055896, 0.341243, 0.155293, 0.137643, 0.077859, 0.086297, 0.086297]"
Clc1c(C)c(/N=N/[C@H]2C(=O)N(C(=S)N)N=C2C)ccc1,"[-0.122187, 0.098123, 0.054516, -0.366673, 0.100926, -0.106704, -0.122831, -0.126441, 0.531732, -0.501274, -0.069681, 0.488244, -0.735081, -0.577357, -0.278731, 0.305811, -0.413007, -0.16671, -0.068229, -0.150942, 0.125345, 0.125345, 0.125345, 0.185829, 0.402376, 0.402376, 0.156152, 0.156152, 0.156152, 0.129619, 0.126372, 0.135433]"
O=C(Nc1ccnn1Cc1ccsc1)C1CC2C=CC1C2,"[-0.586307, 0.58952, -0.432187, 0.275477, -0.332631, 0.025437, -0.433918, 0.072046, -0.079438, 0.064603, -0.188392, -0.184898, 0.102974, -0.238345, -0.149129, -0.175695, 0.036641, -0.160386, -0.167397, 0.017276, -0.199204, 0.297782, 0.157754, 0.131212, 0.118889, 0.1172, 0.147854, 0.164314, 0.165163, 0.108494, 0.089999, 0.090498, 0.071863, 0.11767, 0.120495, 0.072757, 0.084335, 0.087674]"
C[NH+](Cc1nc(C2CC2)no1)C1(CO)CCC(c2ccccc2)CC1,"[-0.251613, -0.008511, -0.179855, 0.411801, -0.507118, 0.359746, -0.087308, -0.207471, -0.208485, -0.318147, -0.08436, 0.187717, 0.01972, -0.549902, -0.21065, -0.14453, -0.010155, 0.077447, -0.165869, -0.097973, -0.121098, -0.096463, -0.1539, -0.14093, -0.226619, 0.150448, 0.168067, 0.139418, 0.31924, 0.185966, 0.183655, 0.125558, 0.125223, 0.12589, 0.126541, 0.117677, 0.081278, 0.098448, 0.404321, 0.104504, 0.112748, 0.072425, 0.077872, 0.062635, 0.107714, 0.104698, 0.10451, 0.103307, 0.107929, 0.085625, 0.083003, 0.119766, 0.116058]"
OCc1c(F)cccc1I,"[-0.62306, 0.118462, -0.100273, 0.265907, -0.154035, -0.227419, -0.039396, -0.153637, 0.043262, -0.092608, 0.433008, 0.06378, 0.06378, 0.152355, 0.123461, 0.126413]"
Cc1noc(SC(C)c2nc(N)nc(N(C)C)n2)n1,"[-0.417392, 0.457193, -0.371882, -0.067955, 0.348422, -0.037541, -0.014558, -0.352342, 0.459378, -0.622191, 0.656389, -0.668116, -0.657682, 0.531661, -0.059381, -0.214922, -0.214922, -0.600888, -0.560834, 0.156591, 0.156591, 0.156591, 0.118265, 0.126552, 0.126552, 0.126552, 0.389315, 0.389315, 0.110206, 0.110206, 0.110206, 0.110206, 0.110206, 0.110206]"
S(=O)(=O)(Cc1nc2c(n1CC(=O)Nc1cnn(C)c1)cccc2)C,"[1.266312, -0.687306, -0.687306, -0.423936, 0.346115, -0.579184, 0.160225, 0.087055, -0.066042, -0.189707, 0.567075, -0.599685, -0.394034, 0.145729, -0.110541, -0.432553, 0.248298, -0.254862, -0.202618, -0.178726, -0.093815, -0.111585, -0.16202, -0.556821, 0.20323, 0.20323, 0.152299, 0.152299, 0.376345, 0.152786, 0.129871, 0.129871, 0.129871, 0.151385, 0.132529, 0.108849, 0.109938, 0.126693, 0.216913, 0.216913, 0.216913]"
C=CC[NH+](CC=C)[C@H](C(=O)N1CC[NH2+]CC1)c1ccccc1,"[-0.314968, -0.062886, -0.050667, -0.013813, -0.050667, -0.062886, -0.314968, -0.066582, 0.468179, -0.598171, -0.144818, -0.057247, -0.028802, -0.2058, -0.028802, -0.057247, 0.027876, -0.12864, -0.084086, -0.086269, -0.084086, -0.12864, 0.142587, 0.142587, 0.121081, 0.123949, 0.123949, 0.325361, 0.123949, 0.123949, 0.121081, 0.142587, 0.142587, 0.154587, 0.106061, 0.106061, 0.124739, 0.124739, 0.385171, 0.385171, 0.124739, 0.124739, 0.106061, 0.106061, 0.125607, 0.11349, 0.114001, 0.11349, 0.125607]"
Cc1ccccc1C(C)N1C(=O)c2ccccc2S1(=O)=O,"[-0.382566, 0.132295, -0.168349, -0.098958, -0.111554, -0.138817, -0.026373, 0.186712, -0.385544, -0.367154, 0.51225, -0.531291, -0.053943, -0.066985, -0.059531, -0.064937, -0.057759, -0.127357, 1.166139, -0.573947, -0.573947, 0.117255, 0.117255, 0.117255, 0.109305, 0.10729, 0.108664, 0.102266, 0.086627, 0.126577, 0.126577, 0.126577, 0.130942, 0.13077, 0.134452, 0.149803]"
COc1cc(C#CC#CCN2CCCCC2)ccc1O,"[-0.127334, -0.232028, 0.148792, -0.256307, 0.110774, -0.09108, -0.078709, -0.098497, -0.075313, -0.00492, -0.264923, -0.027267, -0.139548, -0.11648, -0.14753, -0.031672, -0.126477, -0.230958, 0.236999, -0.540866, 0.109119, 0.109119, 0.109119, 0.137734, 0.099853, 0.099853, 0.06222, 0.06222, 0.076797, 0.076797, 0.065779, 0.065779, 0.076797, 0.076797, 0.06222, 0.06222, 0.118785, 0.152209, 0.469929]"
Nc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2s1,"[-0.624225, 0.508439, -0.214322, 0.281571, -0.369388, 0.381117, -0.538705, -0.245551, -0.041003, -0.185592, 0.43892, -0.643523, -0.365577, 0.258084, -0.45282, 0.182936, -0.162994, -0.100389, -0.0962, -0.131791, -0.015969, -0.025547, 0.391782, 0.391782, 0.184194, 0.468373, 0.138611, 0.111891, 0.126793, 0.11134, 0.110881, 0.126883]"
Cc1ccc(S(=O)(=O)Nc2c(-n3cnnc3)nn(C)c2C)cc1,"[-0.38502, 0.197591, -0.151926, -0.067641, -0.149688, 1.202311, -0.64068, -0.649223, -0.525434, -0.012198, 0.164203, 0.001551, 0.115476, -0.34388, -0.35562, 0.115923, -0.443383, 0.195942, -0.249526, 0.124628, -0.382152, -0.069146, -0.139434, 0.12901, 0.12901, 0.12901, 0.131171, 0.129904, 0.382935, 0.163189, 0.163189, 0.134815, 0.134815, 0.134815, 0.141462, 0.141462, 0.141462, 0.129904, 0.131171]"
[O-]C(=O)[C@]1(C)N(C(=O)OC)[C@H](Cc2ccccc2)C=C1,"[-0.7683, 0.656023, -0.822298, 0.170166, -0.384502, -0.292686, 0.696902, -0.686813, -0.267713, -0.121865, 0.154412, -0.236405, 0.11288, -0.159687, -0.100684, -0.11863, -0.100165, -0.154167, -0.152263, -0.163876, 0.119171, 0.120965, 0.119179, 0.102243, 0.10206, 0.117052, 0.05924, 0.0963, 0.094161, 0.113307, 0.106348, 0.105562, 0.104845, 0.106632, 0.132702, 0.139903]"
C=CC[N@@H+](Cc1ccccc1)CN1C(=O)C(=O)c2ccccc21,"[-0.303573, -0.06021, -0.050539, -0.038475, -0.100999, 0.062137, -0.131764, -0.094108, -0.088851, -0.090331, -0.147331, 0.044932, -0.19416, 0.426771, -0.474287, 0.361427, -0.437479, -0.144086, -0.028199, -0.133083, -0.011992, -0.189856, 0.179504, 0.143014, 0.143014, 0.12516, 0.120919, 0.120919, 0.329634, 0.135981, 0.135981, 0.114641, 0.112471, 0.108059, 0.112471, 0.114641, 0.146024, 0.146024, 0.129087, 0.123807, 0.126445, 0.156257]"
CC(C)C1C(C(=O)[O-])c2ccccc2C(=O)N1C(C)C,"[-0.366156, 0.081713, -0.366156, 0.073494, -0.213122, 0.703128, -0.812777, -0.79035, 0.099477, -0.144861, -0.074104, -0.109405, -0.091211, -0.098175, 0.495239, -0.691449, -0.195928, 0.227388, -0.394751, -0.394751, 0.103481, 0.103481, 0.103481, 0.057577, 0.103481, 0.103481, 0.103481, 0.065273, 0.114576, 0.112226, 0.10944, 0.111458, 0.107742, 0.05017, 0.118902, 0.118902, 0.118902, 0.118902, 0.118902, 0.118902]"
CC(c1cncs1)N(C)C(=O)c1nc2ccccn2c1F,"[-0.380275, 0.145258, -0.057072, -0.009146, -0.396049, 0.031678, 0.065006, -0.137366, -0.228554, 0.514019, -0.656897, -0.05967, -0.545444, 0.311303, -0.190198, -0.062089, -0.154554, 0.01019, -0.04598, 0.236916, -0.109759, 0.130225, 0.130225, 0.130225, 0.090947, 0.13415, 0.165894, 0.122362, 0.122362, 0.122362, 0.154029, 0.128567, 0.141119, 0.146218]"
CCCCc1nc(S(=O)(=O)c2ccccc2)c(N(C)C)o1,"[-0.328543, -0.072625, -0.111794, -0.23347, 0.411784, -0.452658, -0.215373, 1.127322, -0.696893, -0.696893, -0.109658, -0.079853, -0.086581, -0.05247, -0.086581, -0.079853, 0.323081, -0.049999, -0.221247, -0.221247, -0.232149, 0.098457, 0.098457, 0.098457, 0.066593, 0.066593, 0.076484, 0.076484, 0.12046, 0.12046, 0.130832, 0.126502, 0.118475, 0.126502, 0.130832, 0.118352, 0.118352, 0.118352, 0.118352, 0.118352, 0.118352]"
C[NH+](C)CC1COc2ccccc2CN1C(=O)c1cncnc1,"[-0.241072, 0.080202, -0.252877, -0.104852, 0.065989, -0.000383, -0.283402, 0.192936, -0.201576, -0.080312, -0.112112, -0.123282, -0.023434, -0.066056, -0.210515, 0.51563, -0.583032, -0.120831, 0.141411, -0.408512, 0.27432, -0.412139, 0.139194, 0.146645, 0.146645, 0.146645, 0.33855, 0.146645, 0.146645, 0.146645, 0.120078, 0.120078, 0.119938, 0.091175, 0.091175, 0.136034, 0.109123, 0.109823, 0.118587, 0.112723, 0.112723, 0.12476, 0.105309, 0.12476]"
O=C1N(c2[n-]nnn2)N=C(C)/C1=C/c1cc(OCC)c(OC)cc1,"[-0.55471, 0.508095, -0.072977, 0.4112, -0.477023, -0.225805, -0.230835, -0.455246, -0.390473, 0.289575, -0.401561, -0.179843, 0.014119, 0.059726, -0.227476, 0.143595, -0.288926, 0.116175, -0.36701, 0.178251, -0.179334, -0.138268, -0.222554, -0.090934, 0.146418, 0.143984, 0.145819, 0.135275, 0.149052, 0.054854, 0.067507, 0.113767, 0.111442, 0.116961, 0.118087, 0.109602, 0.108992, 0.14239, 0.118089]"
[O-][N+](=O)c1ccc(C2(C)C(=O)N(N(C)C)C(=O)C2)cc1,"[-0.429521, 0.599981, -0.430607, 0.044495, -0.103812, -0.123959, 0.101297, 0.054754, -0.374371, 0.484995, -0.552821, -0.173344, -0.023076, -0.259393, -0.2638, 0.57268, -0.553285, -0.347152, -0.134631, -0.096523, 0.143163, 0.146961, 0.133612, 0.127008, 0.135783, 0.120271, 0.127625, 0.104103, 0.127834, 0.121483, 0.104136, 0.166888, 0.172607, 0.132766, 0.143852]"
S=C(N1[C@H]2C[C@@H](NC(=O)c3ccc(F)cc3)C[C@@H]1CCC2)NC,"[-0.808301, 0.409177, -0.177108, 0.130764, -0.240192, 0.189122, -0.422418, 0.55609, -0.692205, -0.077753, -0.074545, -0.228747, 0.307637, -0.167914, -0.228747, -0.074545, -0.240192, 0.130764, -0.180008, -0.111912, -0.180008, -0.299477, -0.149478, 0.078812, 0.101742, 0.101742, 0.047391, 0.338047, 0.124522, 0.154138, 0.154138, 0.124522, 0.101742, 0.101742, 0.078812, 0.086865, 0.086865, 0.073938, 0.073938, 0.086865, 0.086865, 0.326431, 0.100292, 0.100292, 0.100292]"
CC(=O)Nc1cc(C(F)(F)F)ccc1N(C(C)C)C(C)C,"[-0.498999, 0.6645, -0.641121, -0.409101, 0.178888, -0.183203, -0.13338, 0.767258, -0.258268, -0.258268, -0.258268, -0.099692, -0.14797, 0.097399, -0.291348, 0.228488, -0.390733, -0.390733, 0.228488, -0.390733, -0.390733, 0.16077, 0.16077, 0.16077, 0.282613, 0.127787, 0.125089, 0.127437, 0.041569, 0.11243, 0.11243, 0.11243, 0.11243, 0.11243, 0.11243, 0.041569, 0.11243, 0.11243, 0.11243, 0.11243, 0.11243, 0.11243]"
O=C1N(c2c(C)cc(C)cc2)C(=O)Cc2c1cccc2,"[-0.586774, 0.539285, -0.251675, 0.096195, 0.095043, -0.366054, -0.216043, 0.174356, -0.377351, -0.166412, -0.160971, 0.598343, -0.609179, -0.335036, 0.136696, -0.126611, -0.075728, -0.105903, -0.05763, -0.154305, 0.125056, 0.125056, 0.125056, 0.12237, 0.121187, 0.121187, 0.121187, 0.118055, 0.135355, 0.174848, 0.174848, 0.115473, 0.120213, 0.119443, 0.130418]"
N#Cc1cc(S(N)(=O)=O)ccc1NCC1Cc2ccccc21,"[-0.518102, 0.332899, -0.08585, -0.060579, -0.19524, 1.283504, -0.843175, -0.677759, -0.677759, -0.027374, -0.211559, 0.256719, -0.333337, -0.002092, -0.023431, -0.219919, 0.059932, -0.155795, -0.108081, -0.113388, -0.14494, 0.012228, 0.146873, 0.404759, 0.404759, 0.138306, 0.147801, 0.321121, 0.078985, 0.078985, 0.087261, 0.104341, 0.104341, 0.1146, 0.103578, 0.103212, 0.114177]"
O=C(OC1=CC[N@H+]2[C@@H]1[C@@H](O)CC2)[C@@](O)([C@@H](OC)C)C(C)C,"[-0.532125, 0.551161, -0.251151, 0.215588, -0.264716, -0.006572, -0.028052, 0.006906, 0.233729, -0.596622, -0.22582, -0.026728, 0.126119, -0.577222, 0.174345, -0.274654, -0.13677, -0.403171, 0.052513, -0.358534, -0.359311, 0.176497, 0.129246, 0.1193, 0.353764, 0.131855, 0.050035, 0.444318, 0.10206, 0.113724, 0.113973, 0.114851, 0.424798, 0.047811, 0.106842, 0.090675, 0.086528, 0.125763, 0.117842, 0.125413, 0.060151, 0.11008, 0.116764, 0.103375, 0.105465, 0.107442, 0.102514]"
CCC1(C)CC(CC#N)(c2ccc(OC)cc2)CCO1,"[-0.314858, -0.164109, 0.342618, -0.437322, -0.27748, 0.14439, -0.255804, 0.4067, -0.572865, 0.002609, -0.114206, -0.229493, 0.258092, -0.256485, -0.127535, -0.229493, -0.114206, -0.235093, 0.078001, -0.392378, 0.10338, 0.10338, 0.10338, 0.076911, 0.076911, 0.127133, 0.127133, 0.127133, 0.101044, 0.101044, 0.154916, 0.154916, 0.113663, 0.128926, 0.105261, 0.105261, 0.105261, 0.128926, 0.113663, 0.09948, 0.09948, 0.065857, 0.065857]"
O=C([O-])c1cc(C(=O)[O-])c2cccc(S(=O)(=O)[O-])c2n1,"[-0.804444, 0.674125, -0.800567, 0.143722, -0.174422, -0.021736, 0.704491, -0.798958, -0.80794, 0.017475, -0.095677, -0.087864, -0.056964, -0.180119, 1.318761, -0.783392, -0.783392, -0.797601, 0.209108, -0.388681, 0.137999, 0.117984, 0.128359, 0.129733]"
C[NH+](C)CCn1c2ccccc2c2cnc(N)c(C#N)c12,"[-0.250027, 0.091113, -0.250027, -0.075987, -0.06717, -0.059994, 0.115377, -0.191142, -0.094604, -0.126014, -0.128549, -0.011142, -0.132225, 0.13682, -0.534764, 0.459291, -0.650823, -0.23615, 0.329258, -0.518808, 0.16108, 0.145517, 0.145517, 0.145517, 0.347451, 0.145517, 0.145517, 0.145517, 0.122098, 0.122098, 0.113055, 0.113055, 0.133313, 0.10744, 0.10804, 0.118043, 0.108056, 0.384367, 0.384367]"
Clc1c2c(ccc1)NC(=O)N(C)C21NC(=O)NC1=O,"[-0.105969, 0.144807, -0.170762, 0.241486, -0.207352, -0.042685, -0.197319, -0.454628, 0.652939, -0.706066, -0.198046, -0.21161, 0.23761, -0.516489, 0.727474, -0.665137, -0.497987, 0.513794, -0.545547, 0.148251, 0.125004, 0.137033, 0.399331, 0.11248, 0.123254, 0.130037, 0.405929, 0.42017]"
O=C1NCC(C(=O)NC2(c3ccc(Cl)cc3)CCC2)N1,"[-0.761086, 0.700789, -0.454639, 0.002464, 0.024954, 0.538468, -0.599622, -0.45636, 0.257879, 0.018026, -0.111967, -0.163338, 0.151894, -0.154382, -0.163338, -0.111967, -0.216048, -0.121927, -0.216048, -0.521496, 0.387667, 0.084393, 0.084393, 0.096701, 0.335209, 0.12501, 0.135743, 0.135743, 0.12501, 0.091387, 0.091387, 0.074002, 0.074002, 0.091387, 0.091387, 0.334322]"
[O-]C(=O)[C@H]1n2n(c(=O)n(CCC([O-])=O)c2=O)CC=C1,"[-0.796009, 0.686385, -0.816402, -0.014336, -0.149689, -0.140326, 0.581643, -0.613643, -0.244744, 0.036724, -0.31476, 0.75527, -0.863002, -0.815168, 0.586702, -0.603592, -0.02124, -0.12252, -0.148984, 0.097776, 0.089817, 0.099485, 0.120256, 0.126812, 0.116525, 0.098251, 0.133458, 0.135308]"
CC(C)(C)CC(CO)NC(=O)c1occc1-c1ccccc1,"[-0.384312, 0.271057, -0.384312, -0.384312, -0.251042, 0.129121, 0.066647, -0.628281, -0.399765, 0.547002, -0.70136, 0.021061, -0.145673, 0.040496, -0.247031, -0.025422, 0.076587, -0.133404, -0.086921, -0.101275, -0.086921, -0.133404, 0.105594, 0.105594, 0.105594, 0.105594, 0.105594, 0.105594, 0.105594, 0.105594, 0.105594, 0.07747, 0.07747, 0.082909, 0.060721, 0.060721, 0.431779, 0.360714, 0.1375, 0.162102, 0.107446, 0.109559, 0.105728, 0.109559, 0.107446]"
CCOC(=O)CC(C)(O)C1Cc2ccccc2C(=O)O1,"[-0.36303, 0.11919, -0.279999, 0.679521, -0.64913, -0.386112, 0.374768, -0.451527, -0.639407, 0.108664, -0.249163, 0.130613, -0.155836, -0.050363, -0.109193, -0.0711, -0.138866, 0.624126, -0.642343, -0.297949, 0.118905, 0.118905, 0.118905, 0.072523, 0.072523, 0.149355, 0.149355, 0.132225, 0.132225, 0.132225, 0.433838, 0.07467, 0.128045, 0.128045, 0.128315, 0.117834, 0.12034, 0.118905]"
COc1cc(C#CBr)c(OC)c2c1OCO2,"[-0.12624, -0.225404, 0.152546, -0.269529, 0.037809, -0.090787, -0.176023, 0.113075, 0.113197, -0.211023, -0.125767, 0.042319, 0.066541, -0.253247, 0.225312, -0.24667, 0.107806, 0.107806, 0.107806, 0.14532, 0.106544, 0.106544, 0.106544, 0.092761, 0.092761]"
C=CCN(C(C)=O)c1nc(-c2ccccc2)cs1,"[-0.326394, -0.056609, -0.029314, -0.165336, 0.60865, -0.487344, -0.599856, 0.266339, -0.434023, 0.177515, 0.043407, -0.137135, -0.099548, -0.104873, -0.099548, -0.137135, -0.290064, 0.051134, 0.141678, 0.141678, 0.102573, 0.107969, 0.107969, 0.164872, 0.164872, 0.164872, 0.112338, 0.108094, 0.103859, 0.108094, 0.112338, 0.178926]"
CC1=CC(C)=NC(=O)C1C1=NCCNC(C(F)(F)F)=C1,"[-0.394309, 0.268472, -0.321212, 0.475732, -0.430632, -0.633568, 0.623112, -0.641957, -0.256381, 0.310405, -0.486757, 0.002285, 0.000608, -0.284098, 0.082464, 0.72565, -0.241857, -0.241857, -0.241857, -0.360602, 0.137548, 0.137548, 0.137548, 0.147329, 0.152586, 0.152586, 0.152586, 0.180196, 0.081205, 0.081205, 0.096448, 0.096448, 0.349455, 0.143671]"
Cc1nc2scc(C3CC3)n2c1C[NH2+]C1CCCCNC1=O,"[-0.385115, 0.217867, -0.586446, 0.228313, 0.083781, -0.28681, 0.169586, -0.07533, -0.220841, -0.220841, -0.06494, -0.015138, -0.059435, -0.224904, 0.033395, -0.183326, -0.123863, -0.160777, 0.018733, -0.398431, 0.529746, -0.668939, 0.135705, 0.135705, 0.135705, 0.198021, 0.121456, 0.122953, 0.122953, 0.122953, 0.122953, 0.130524, 0.130524, 0.35177, 0.35177, 0.098516, 0.113365, 0.113365, 0.082116, 0.082116, 0.084983, 0.084983, 0.086953, 0.086953, 0.377375]"
Fc1c([C@H](O)C(C(=O)c2ccc(OC)cc2)=C)cccc1,"[-0.160774, 0.259446, -0.088365, 0.223386, -0.629747, -0.042111, 0.428421, -0.529682, -0.090655, -0.055493, -0.23028, 0.297332, -0.223206, -0.13399, -0.23028, -0.055493, -0.286079, -0.117384, -0.123439, -0.068674, -0.234684, 0.060654, 0.388327, 0.115482, 0.141913, 0.111196, 0.111196, 0.111196, 0.141913, 0.115482, 0.149892, 0.149892, 0.120783, 0.111819, 0.113847, 0.148162]"
[O-]C(=O)c1cc(N=C2C(C)=C(C)C(=O)C(C)=C2C)ccc1,"[-0.822831, 0.718459, -0.825554, -0.034838, -0.21791, 0.231476, -0.379127, 0.210152, 0.058603, -0.362143, -0.020582, -0.34485, 0.421132, -0.538156, -0.028703, -0.343814, 0.057929, -0.36276, -0.195179, -0.069765, -0.157941, 0.133847, 0.132649, 0.127437, 0.129272, 0.125711, 0.13014, 0.117662, 0.128148, 0.115158, 0.122625, 0.133412, 0.123111, 0.130642, 0.126173, 0.112804, 0.117611]"
Cc1ccc(C2N=C(N)N=C3Nc4ccccc4C23)o1,"[-0.409318, 0.272663, -0.282462, -0.259369, 0.161872, 0.12848, -0.707342, 0.614764, -0.728438, -0.658671, 0.453173, -0.348979, 0.1811, -0.203781, -0.087894, -0.129672, -0.120486, -0.010413, -0.160734, -0.226574, 0.13563, 0.13563, 0.13563, 0.157095, 0.156647, 0.076865, 0.370179, 0.370179, 0.385011, 0.136646, 0.110087, 0.108639, 0.110978, 0.132863]"
Cn1ccc(=O)c2c(C=C[NH+](C)C)nc3nonc3c12,"[-0.255174, 0.083376, 0.046406, -0.280941, 0.443168, -0.592893, -0.201697, 0.339848, -0.153215, -0.038074, 0.087173, -0.245486, -0.245486, -0.453239, 0.29336, -0.27764, 0.10798, -0.181418, 0.037031, 0.166053, 0.141945, 0.141945, 0.141945, 0.170207, 0.160824, 0.178273, 0.156397, 0.34155, 0.147963, 0.147963, 0.147963, 0.147963, 0.147963, 0.147963]"
CCOC(=C(C)C)n1nc([C@H](C)OC)nc1[C@H](C)OC,"[-0.36264, 0.124236, -0.298343, 0.143218, 0.101751, -0.366123, -0.366123, 0.044603, -0.384016, 0.278746, 0.173317, -0.390515, -0.309581, -0.129983, -0.509619, 0.231055, 0.168956, -0.390926, -0.308198, -0.133725, 0.117724, 0.117724, 0.117724, 0.057473, 0.057473, 0.127147, 0.127147, 0.127147, 0.127147, 0.127147, 0.127147, 0.066247, 0.124415, 0.124415, 0.124415, 0.091851, 0.091851, 0.091851, 0.07097, 0.127782, 0.127782, 0.127782, 0.094517, 0.094517, 0.094517]"
CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O,"[-0.324312, -0.11241, 0.040305, -0.369869, 0.0534, -0.464327, 0.596072, -0.701479, -0.324588, 0.195357, -0.0028, -0.237936, 0.155432, -0.183811, -0.055799, -0.096692, -0.081681, -0.107163, 0.444161, -0.654249, 0.101106, 0.101106, 0.101106, 0.079406, 0.079406, 0.062977, 0.112228, 0.112228, 0.112228, 0.109824, 0.353593, 0.138344, 0.138344, 0.138344, 0.140421, 0.122232, 0.115925, 0.113566]"
Cc1nnc(SCC(=O)[O-])n1C(C)CC[NH+](C)C,"[-0.430894, 0.371293, -0.401599, -0.382825, 0.203819, -0.039097, -0.298999, 0.729497, -0.834998, -0.768731, -0.121742, 0.17147, -0.394007, -0.222201, -0.038366, 0.084293, -0.251007, -0.251007, 0.157282, 0.157282, 0.157282, 0.150169, 0.150169, 0.064827, 0.132002, 0.132002, 0.132002, 0.104762, 0.104762, 0.108377, 0.108377, 0.338467, 0.146224, 0.146224, 0.146224, 0.146224, 0.146224, 0.146224]"
Clc1cc(Nn2c(=S)[nH]c(C)c2C(=O)OC)ccc1,"[-0.147399, 0.17776, -0.27203, 0.219257, -0.303892, 0.089519, 0.338655, -0.724685, -0.303511, 0.258039, -0.397376, -0.173261, 0.605838, -0.597145, -0.242279, -0.129432, -0.211217, -0.041198, -0.204743, 0.163676, 0.32806, 0.399901, 0.150251, 0.143657, 0.149321, 0.113638, 0.124585, 0.113906, 0.120556, 0.116895, 0.134654]"
COC(=O)C1(N(C)Cc2cnnn2C)CCCCC1,"[-0.131807, -0.226278, 0.571176, -0.600239, 0.083687, -0.195058, -0.231831, -0.081448, 0.091055, -0.088852, -0.326423, -0.24779, 0.187322, -0.261309, -0.200897, -0.111344, -0.121353, -0.116133, -0.189545, 0.115043, 0.115043, 0.115043, 0.100713, 0.100713, 0.100713, 0.094927, 0.094927, 0.156721, 0.141676, 0.141676, 0.141676, 0.090345, 0.090345, 0.071274, 0.071274, 0.065861, 0.065861, 0.071274, 0.071274, 0.090345, 0.090345]"
Cc1cc(C([NH3+])CC(C)CC(C)(C)C)c(C)s1,"[-0.356671, 0.101991, -0.253525, -0.061676, 0.184211, -0.464523, -0.230738, 0.093105, -0.373299, -0.212228, 0.262815, -0.383761, -0.383761, -0.383761, 0.04786, -0.361018, -0.033307, 0.126654, 0.126654, 0.126654, 0.151337, 0.08803, 0.392537, 0.392537, 0.392537, 0.093472, 0.093472, 0.035763, 0.106386, 0.106386, 0.106386, 0.074476, 0.074476, 0.103291, 0.103291, 0.103291, 0.103291, 0.103291, 0.103291, 0.103291, 0.103291, 0.103291, 0.130302, 0.130302, 0.130302]"
FCCC12[NH2+]C(c3c1cccc3)Cc1c2cccc1,"[-0.216952, 0.124456, -0.268412, 0.212576, -0.278957, 0.123547, 0.007391, -0.026338, -0.12716, -0.095095, -0.097102, -0.132897, -0.225903, 0.068769, -0.043819, -0.128407, -0.097701, -0.095708, -0.143527, 0.066121, 0.069774, 0.121476, 0.142378, 0.374731, 0.373222, 0.112878, 0.124008, 0.114874, 0.113369, 0.126224, 0.12232, 0.119186, 0.116802, 0.112726, 0.110984, 0.120165]"
Cc1c(I)ccnc1Cl,"[-0.364372, 0.05127, 0.052944, -0.048816, -0.175266, 0.130706, -0.431148, 0.254799, -0.120895, 0.130829, 0.130829, 0.130829, 0.146877, 0.111415]"
CC(=O)NC(NC(C)=O)c1coc2ccc(F)cc2c1=O,"[-0.493499, 0.67853, -0.726758, -0.478621, 0.298718, -0.478621, 0.67853, -0.493499, -0.726758, -0.223493, 0.128334, -0.136138, 0.223588, -0.160444, -0.175539, 0.29237, -0.160478, -0.216156, -0.104318, 0.423495, -0.570208, 0.163892, 0.163892, 0.163892, 0.368727, 0.058964, 0.368727, 0.163892, 0.163892, 0.163892, 0.162974, 0.162063, 0.16138, 0.154782]"
O=C(OCC)[C@H]1[C@@]2(C)OC(=N)[C@](C#N)(C2(C#N)C#N)[C@@H]1C,"[-0.57731, 0.638619, -0.274839, 0.115577, -0.36418, -0.27445, 0.320309, -0.437718, -0.291644, 0.467762, -0.714831, -0.054947, 0.304791, -0.409991, -0.030529, 0.282208, -0.370777, 0.295022, -0.370174, 0.046899, -0.365941, 0.077259, 0.076617, 0.119873, 0.118688, 0.122384, 0.17394, 0.153986, 0.158302, 0.162609, 0.407731, 0.105966, 0.128184, 0.142685, 0.117921]"
Clc1c(Cl)ccc([C@]23[C@H]([C@@H]2CCO)C[NH2+]C3)c1,"[-0.111599, 0.09684, 0.084297, -0.113911, -0.139265, -0.129131, 0.073212, 0.024637, -0.124645, -0.086354, -0.172494, 0.13758, -0.659255, -0.005982, -0.190065, -0.042833, -0.187677, 0.145917, 0.1281, 0.122974, 0.101526, 0.082656, 0.085289, 0.043423, 0.05403, 0.447446, 0.107807, 0.108019, 0.38726, 0.358101, 0.111167, 0.114832, 0.148099]"
COCc1oc(C(C)C)cc1C(=O)N1CCNCC1,"[-0.130985, -0.296404, -0.011141, 0.145407, -0.185912, 0.212791, 0.059361, -0.35471, -0.357462, -0.295142, -0.164518, 0.525949, -0.682412, -0.142811, -0.042358, -0.009546, -0.497078, -0.002457, -0.053969, 0.095876, 0.095876, 0.095876, 0.08703, 0.08703, 0.076406, 0.109051, 0.109051, 0.109051, 0.109051, 0.109051, 0.109051, 0.173576, 0.083948, 0.083948, 0.077089, 0.077089, 0.273278, 0.077089, 0.077089, 0.083948, 0.083948]"
COc1nc(=O)n(C2CCCCO2)cc1I,"[-0.116403, -0.201759, 0.476536, -0.603093, 0.672657, -0.686828, -0.167473, 0.294013, -0.226507, -0.110315, -0.174489, 0.071808, -0.349579, 0.101436, -0.191397, -0.035331, 0.115201, 0.115201, 0.115201, 0.057952, 0.105186, 0.105186, 0.080037, 0.080037, 0.088636, 0.088636, 0.06919, 0.06919, 0.157072]"
Brc1cccnc1I,"[-0.08076, 0.039192, -0.065205, -0.123068, 0.115314, -0.362228, 0.161467, -0.089255, 0.154341, 0.143249, 0.106952]"
O=C1CC2(CCC3C(C(=O)NCc4cccnc4)C23)Oc2ccccc21,"[-0.589727, 0.517372, -0.36775, 0.322165, -0.231454, -0.124195, -0.085824, -0.153696, 0.58437, -0.689435, -0.385223, -0.002431, 0.034818, -0.079477, -0.135873, 0.101102, -0.428899, 0.051638, -0.186236, -0.301236, 0.287011, -0.224008, -0.028538, -0.140145, -0.055147, -0.187515, 0.15165, 0.15165, 0.099103, 0.099103, 0.08599, 0.08599, 0.106413, 0.149301, 0.344297, 0.090557, 0.090557, 0.125461, 0.127242, 0.092292, 0.100177, 0.106306, 0.144147, 0.117976, 0.117699, 0.112422]"
CC(=O)OCN1C(=O)N(COC(C)=O)C2C1N(C)C(=O)N2C,"[-0.51932, 0.722159, -0.615591, -0.328188, 0.165389, -0.302073, 0.606869, -0.58507, -0.302073, 0.165389, -0.328188, 0.722159, -0.51932, -0.615591, 0.128051, 0.128051, -0.21605, -0.205654, 0.597572, -0.618315, -0.21605, -0.205654, 0.175069, 0.175069, 0.175069, 0.109959, 0.109959, 0.109959, 0.109959, 0.175069, 0.175069, 0.175069, 0.063933, 0.063933, 0.120564, 0.120564, 0.120564, 0.120564, 0.120564, 0.120564]"
CC(C)c1cc(=O)n2c(C3CC[NH2+]CC3)nnc2[nH]1,"[-0.356347, 0.049149, -0.356347, 0.314659, -0.437729, 0.577725, -0.594581, -0.215338, 0.295956, -0.056055, -0.18363, -0.000208, -0.18918, -0.000208, -0.18363, -0.344988, -0.457521, 0.453505, -0.345723, 0.115036, 0.115036, 0.115036, 0.090375, 0.115036, 0.115036, 0.115036, 0.175067, 0.09472, 0.103298, 0.103298, 0.107913, 0.107913, 0.368766, 0.368766, 0.107913, 0.107913, 0.103298, 0.103298, 0.397736]"
[NH+](=CNc1n(-c2ccccc2)nc(-c2ccccc2)c1)C,"[-0.193969, 0.29628, -0.325495, 0.255445, 0.069846, 0.144692, -0.163859, -0.079282, -0.097025, -0.07504, -0.173179, -0.411746, 0.177373, 0.040214, -0.128234, -0.092333, -0.098848, -0.094707, -0.135871, -0.367567, -0.192448, 0.372821, 0.175116, 0.373533, 0.128856, 0.118528, 0.111311, 0.113725, 0.134851, 0.105347, 0.10805, 0.10608, 0.109636, 0.118565, 0.186966, 0.141336, 0.122899, 0.118131]"
Cc1ccccc1C(C)N1C(=O)c2ccccc2S1(=O)=O,"[-0.382566, 0.132295, -0.168349, -0.098958, -0.111554, -0.138817, -0.026373, 0.186712, -0.385544, -0.367154, 0.51225, -0.531291, -0.053943, -0.066985, -0.059531, -0.064937, -0.057759, -0.127357, 1.166139, -0.573947, -0.573947, 0.117255, 0.117255, 0.117255, 0.109305, 0.10729, 0.108664, 0.102266, 0.086627, 0.126577, 0.126577, 0.126577, 0.130942, 0.13077, 0.134452, 0.149803]"
Nc1nc2[nH]cc(C[NH2+]C3C=CC(O)C3O)c2c(=O)[nH]1,"[-0.699771, 0.627402, -0.670981, 0.378827, -0.281132, -0.08276, -0.020012, -0.027128, -0.22097, 0.088656, -0.148726, -0.163795, 0.197993, -0.613534, 0.152687, -0.626013, -0.319023, 0.565683, -0.647138, -0.46575, 0.393483, 0.393483, 0.378039, 0.141415, 0.122673, 0.122673, 0.327545, 0.327545, 0.112242, 0.135491, 0.134779, 0.057218, 0.442738, 0.072213, 0.415531, 0.398415]"
CN(C)C1=C(C(=O)Nc2ccccc2)S(=O)(=O)c2ccccc21,"[-0.227309, -0.119655, -0.229195, 0.213482, -0.333656, 0.59217, -0.608819, -0.383849, 0.246716, -0.198537, -0.082186, -0.120511, -0.085218, -0.195798, 1.131837, -0.629583, -0.631517, -0.13211, -0.060985, -0.070127, -0.061284, -0.090145, 0.001366, 0.114766, 0.114766, 0.114766, 0.114766, 0.114766, 0.114766, 0.260421, 0.123308, 0.111945, 0.107614, 0.111945, 0.123308, 0.151965, 0.132387, 0.1294, 0.134021]"
OC1Cc2ccccc2C1c1ccc2oc(C3CC3)nc2c1,"[-0.661009, 0.2652, -0.253996, 0.070046, -0.153669, -0.109532, -0.114493, -0.141333, 0.025538, -0.113379, 0.074745, -0.138081, -0.186581, 0.165239, -0.222511, 0.432992, -0.119361, -0.205121, -0.205121, -0.564971, 0.149046, -0.214517, 0.438919, 0.028699, 0.105664, 0.105664, 0.110924, 0.104378, 0.105587, 0.11055, 0.091128, 0.110153, 0.144443, 0.128758, 0.125503, 0.125503, 0.125503, 0.125503, 0.133991]"
[NH3+]C(c1nnc(C(O)CO)o1)c1c(F)cccc1F,"[-0.444548, 0.104111, 0.322388, -0.302992, -0.328422, 0.348124, 0.13218, -0.610616, 0.061205, -0.599242, -0.194923, -0.225702, 0.291574, -0.142126, -0.251606, -0.00089, -0.252048, 0.288705, -0.145032, 0.387436, 0.411818, 0.41779, 0.166499, 0.08791, 0.435215, 0.08357, 0.062898, 0.446121, 0.16153, 0.126164, 0.162907]"
[O-][N+](=O)c1ccc([C@H](O)[C@H](/N=C/c2ccc(OC)cc2)CO)cc1,"[-0.433258, 0.599646, -0.435296, 0.042171, -0.103761, -0.121284, 0.065345, 0.173129, -0.60272, 0.049213, -0.413083, 0.117352, 0.003879, -0.095593, -0.227698, 0.272406, -0.240283, -0.129189, -0.227698, -0.095593, 0.101819, -0.621692, -0.121284, -0.103761, 0.140832, 0.132826, 0.059579, 0.439468, 0.049276, 0.089913, 0.113023, 0.134009, 0.106914, 0.106914, 0.106914, 0.134009, 0.113023, 0.061366, 0.061366, 0.42414, 0.132826, 0.140832]"
P([O-])([O-])(=O)C(F)(F)CCCn1c2nc(N)[nH]c(=O)c2nc1,"[1.17385, -0.843362, -0.873718, -0.875692, 0.287181, -0.241219, -0.237815, -0.230244, -0.143335, -0.011003, -0.074486, 0.258034, -0.553118, 0.563303, -0.697162, -0.478468, 0.520874, -0.568742, -0.116668, -0.370254, 0.088395, 0.099565, 0.093065, 0.079023, 0.063689, 0.084516, 0.056862, 0.242212, 0.323763, 0.280362, 0.100593]"
O=C(NN(C(=O)C)C(CC(=O)C1C(C)(C)CC=CC1C)C)N,"[-0.712196, 0.733537, -0.416102, -0.073435, 0.592593, -0.662961, -0.481938, 0.175463, -0.353251, 0.524095, -0.497257, -0.192878, 0.223431, -0.396801, -0.385768, -0.17364, -0.110644, -0.170836, 0.091162, -0.369544, -0.404983, -0.760863, 0.344992, 0.170876, 0.161586, 0.159415, 0.066533, 0.145064, 0.12007, 0.093538, 0.109336, 0.112489, 0.10638, 0.1075, 0.09828, 0.104267, 0.09051, 0.085434, 0.09375, 0.100395, 0.060356, 0.116669, 0.103575, 0.115801, 0.115118, 0.122019, 0.121798, 0.401738, 0.395327]"
O=S1(=O)CC2Nc3ccccc3NC2N1Cc1ccccc1,"[-0.650011, 1.230374, -0.650011, -0.36926, 0.130724, -0.453676, 0.132317, -0.202938, -0.133243, -0.130163, -0.202717, 0.140642, -0.481707, 0.186244, -0.375476, -0.042559, 0.070497, -0.148697, -0.0945, -0.106185, -0.0945, -0.148697, 0.19648, 0.19648, 0.067963, 0.331771, 0.127568, 0.104864, 0.104864, 0.130615, 0.324049, 0.051739, 0.105835, 0.105835, 0.110104, 0.10887, 0.10753, 0.10887, 0.110104]"
O=S(=O)(Cc1noc2ccccc12)NCC=Cc1ccccc1,"[-0.654397, 1.241474, -0.654397, -0.385299, 0.226363, -0.297955, -0.084359, 0.207805, -0.19205, -0.062331, -0.116495, -0.090564, -0.095878, -0.543543, 0.044947, -0.112597, -0.149471, 0.100945, -0.147856, -0.09814, -0.108031, -0.09814, -0.147856, 0.206339, 0.206339, 0.148758, 0.119926, 0.117872, 0.126968, 0.369383, 0.079612, 0.079612, 0.111575, 0.116619, 0.107874, 0.106465, 0.106144, 0.106465, 0.107874]"
CS(=O)(=O)c1scc(-c2cccs2)c1C#N,"[-0.56836, 1.233707, -0.668161, -0.668161, -0.251728, 0.267713, -0.208648, 0.064872, -0.02651, -0.146895, -0.119034, -0.178451, 0.070884, 0.002598, 0.304144, -0.455577, 0.228445, 0.228445, 0.228445, 0.211211, 0.145169, 0.136986, 0.168905]"
CCc1ccsc1C(=O)NC1CCCCC1C(=O)[O-],"[-0.315738, -0.107548, 0.094354, -0.176704, -0.181399, 0.076252, -0.202222, 0.580662, -0.68331, -0.419819, 0.171697, -0.175254, -0.115754, -0.12606, -0.128879, -0.169133, 0.709176, -0.846978, -0.812121, 0.102244, 0.102244, 0.102244, 0.083433, 0.083433, 0.138532, 0.166021, 0.32148, 0.045931, 0.082182, 0.082182, 0.070722, 0.070722, 0.072278, 0.072278, 0.069312, 0.069312, 0.094225]"
N#CC(CO)(Cc1ccc(OC(F)F)cc1)C1N=c2ccccc2=N1,"[-0.503586, 0.329712, 0.030522, 0.07672, -0.586624, -0.220419, 0.079804, -0.120268, -0.204864, 0.264499, -0.363231, 0.597084, -0.244497, -0.244497, -0.204864, -0.120268, 0.193041, -0.429347, 0.224654, -0.164457, -0.042386, -0.042386, -0.164457, 0.224654, -0.429347, 0.084697, 0.084697, 0.374852, 0.112643, 0.112643, 0.119582, 0.142802, 0.084966, 0.142802, 0.119582, 0.150206, 0.13934, 0.128328, 0.128328, 0.13934]"
CC(C)(C)C[NH2+]C1(Cc2cc(C(C)(C)O)on2)COC1,"[-0.398361, 0.250789, -0.398361, -0.398361, -0.090679, -0.249298, 0.223764, -0.27799, 0.258169, -0.340471, 0.167137, 0.386483, -0.426697, -0.426697, -0.651184, -0.091503, -0.312404, -0.022638, -0.361501, -0.022638, 0.118583, 0.118583, 0.118583, 0.118583, 0.118583, 0.118583, 0.118583, 0.118583, 0.118583, 0.124768, 0.124768, 0.348418, 0.348418, 0.162157, 0.162157, 0.193227, 0.131601, 0.131601, 0.131601, 0.131601, 0.131601, 0.131601, 0.444764, 0.104227, 0.104227, 0.104227, 0.104227]"
O=C(n1c2nc(-c3ccc(OC)cc3)ccc2cc1)N,"[-0.720541, 0.739524, -0.172246, 0.289768, -0.448797, 0.220186, -0.016361, -0.0964, -0.221861, 0.268533, -0.247835, -0.129418, -0.240167, -0.095309, -0.211249, -0.071053, -0.020387, -0.228106, -0.038683, -0.729282, 0.105976, 0.131299, 0.113005, 0.103686, 0.103039, 0.128107, 0.116017, 0.126496, 0.129658, 0.150087, 0.153205, 0.402394, 0.406714]"
N(=C1c2c(cccc2)[C@H]2[C@@H](c3c1cccc3)C2)CC[NH2+]CC,"[-0.4268, 0.2472, -0.039561, 0.061317, -0.141212, -0.096251, -0.103809, -0.130789, -0.072296, -0.073583, 0.065494, -0.033822, -0.125307, -0.103103, -0.09625, -0.1402, -0.252097, -0.017961, -0.021181, -0.190394, 0.05493, -0.365449, 0.114967, 0.108531, 0.111042, 0.112756, 0.096909, 0.097721, 0.117218, 0.111816, 0.109395, 0.116121, 0.122552, 0.116726, 0.085227, 0.097624, 0.095906, 0.105842, 0.354315, 0.366669, 0.094851, 0.094729, 0.116745, 0.123383, 0.130079]"
Fc1ccc(C2(CCC([O-])=O)C3CC4CC2CC(C3)C4)cc1,"[-0.179778, 0.284379, -0.240922, -0.108108, 0.048245, 0.049218, -0.143053, -0.285613, 0.752182, -0.873466, -0.828452, -0.010202, -0.191515, 0.058403, -0.194079, -0.001903, -0.192921, 0.047176, -0.183506, -0.196198, -0.106917, -0.240699, 0.141758, 0.10869, 0.069372, 0.068498, 0.111369, 0.106973, 0.048421, 0.070613, 0.064437, 0.041681, 0.071972, 0.065882, 0.049632, 0.073306, 0.069265, 0.043796, 0.073467, 0.075623, 0.066502, 0.066931, 0.108517, 0.141023]"
CCOC(OCC)c1cnc2nc(NC(C)=O)[nH]c(=O)c2n1,"[-0.363355, 0.121187, -0.357405, 0.270778, -0.357405, 0.121187, -0.363355, 0.133929, 0.10437, -0.384891, 0.360291, -0.572085, 0.600431, -0.47707, 0.709122, -0.507323, -0.621777, -0.435216, 0.569892, -0.630273, -0.023135, -0.320153, 0.116291, 0.116291, 0.116291, 0.056506, 0.056506, 0.061826, 0.056506, 0.056506, 0.116291, 0.116291, 0.116291, 0.126825, 0.399846, 0.169289, 0.169289, 0.169289, 0.402122]"
COC(=O)c1c(C(=O)OC)c(OC)c2ccccc2c1OC,"[-0.135949, -0.232743, 0.616868, -0.571621, -0.173477, -0.173477, 0.616868, -0.571621, -0.232743, -0.135949, 0.194416, -0.260101, -0.127446, -0.00819, -0.120978, -0.082098, -0.082098, -0.120978, -0.00819, 0.194416, -0.260101, -0.127446, 0.119616, 0.119616, 0.119616, 0.119616, 0.119616, 0.119616, 0.102286, 0.102286, 0.102286, 0.117205, 0.118408, 0.118408, 0.117205, 0.102286, 0.102286, 0.102286]"
O=C1NCc2c(Cl)c(O)cc(I)c21,"[-0.704853, 0.568812, -0.395298, -0.021217, 0.050808, -0.045228, -0.071713, 0.311181, -0.498403, -0.250358, 0.083771, -0.076808, -0.154837, 0.374379, 0.108327, 0.108107, 0.451333, 0.161997]"
Nc1ccc(C(c2ccc(N)cc2)C2NC(=O)c3ccccc32)cc1,"[-0.738658, 0.291244, -0.226606, -0.132073, 0.031912, -0.084716, 0.031912, -0.132073, -0.226606, 0.291244, -0.738658, -0.226606, -0.132073, 0.092517, -0.430884, 0.564588, -0.707704, -0.10465, -0.089661, -0.107388, -0.071249, -0.128714, 0.045275, -0.132073, -0.226606, 0.353743, 0.353743, 0.122134, 0.106822, 0.076819, 0.106822, 0.122134, 0.353743, 0.353743, 0.122134, 0.106822, 0.083775, 0.343222, 0.11699, 0.11531, 0.114325, 0.107068, 0.106822, 0.122134]"
Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.398386, 0.250412, -0.322999, 0.036833, -0.145906, -0.125968, -0.110928, -0.196148, 0.139159, -0.290846, 1.150694, -0.568307, -0.568307, -0.130661, -0.072667, -0.082838, -0.057505, -0.082838, -0.072667, 0.133877, 0.133877, 0.133877, 0.160056, 0.117396, 0.103101, 0.108264, 0.129622, 0.126655, 0.126554, 0.123382, 0.126554, 0.126655]"
COc1c(Cl)cnn(-c2ccc(C)cc2)c1=O,"[-0.138796, -0.157698, 0.085016, 0.01611, -0.049306, 0.001834, -0.251337, 0.045036, 0.125678, -0.153994, -0.145594, 0.165409, -0.378318, -0.148216, -0.160919, 0.411717, -0.628356, 0.117507, 0.118718, 0.109179, 0.150167, 0.132038, 0.121464, 0.122698, 0.121709, 0.120189, 0.119777, 0.128287]"
CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Br)c1,"[-0.428837, 0.391693, -0.428837, -0.428837, -0.266813, -0.069725, 0.202789, -0.594011, 0.015994, -0.19766, 0.046088, -0.112422, 0.198339, -0.666084, 0.002608, -0.105737, -0.174723, 0.134667, 0.134667, 0.134667, 0.134667, 0.134667, 0.134667, 0.134667, 0.134667, 0.134667, 0.350472, 0.350472, 0.121015, 0.121015, 0.060691, 0.440921, 0.137554, 0.34839, 0.34839, 0.125256]"
O=C(OC1C2CC[NH+](C1)CC2)C(O)(c1ccccc1)C[NH+]1CCCC1,"[-0.528462, 0.556089, -0.303374, 0.160486, -0.03054, -0.180142, -0.03781, 0.036142, -0.120285, -0.041913, -0.179856, 0.162319, -0.547014, -0.009663, -0.135403, -0.085087, -0.09753, -0.086146, -0.130465, -0.135431, 0.014382, -0.033596, -0.140532, -0.134213, -0.032768, 0.088393, 0.090937, 0.102505, 0.098413, 0.109086, 0.113036, 0.348316, 0.147021, 0.139104, 0.110965, 0.117257, 0.098334, 0.097513, 0.409908, 0.121921, 0.112252, 0.109505, 0.111385, 0.121533, 0.14289, 0.141646, 0.321323, 0.122898, 0.118579, 0.093222, 0.085678, 0.093326, 0.086325, 0.112931, 0.09461]"
CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2,"[-0.560839, 1.233477, -0.666184, -0.666184, -0.188471, 0.246515, -0.08545, 0.326081, -0.442874, 0.118002, -0.081798, 0.504286, -0.508107, -0.302737, 0.023537, 0.072807, -0.155989, -0.093827, -0.11166, -0.093827, -0.155989, -0.211394, 0.220557, 0.220557, 0.220557, 0.136393, 0.136393, 0.075501, 0.112941, 0.106414, 0.107255, 0.106414, 0.112941, 0.122351, 0.122351]"
CCN(CC)C(=O)c1scc(Br)c1Br,"[-0.353768, 0.027919, -0.150935, 0.027919, -0.353768, 0.508109, -0.665809, -0.168064, 0.181912, -0.227613, 0.055552, -0.077932, 0.019702, -0.045928, 0.115499, 0.115499, 0.115499, 0.080254, 0.080254, 0.080254, 0.080254, 0.115499, 0.115499, 0.115499, 0.208694]"
CC[NH+](CC)Cc1cc(C(C)(C)C)oc1C(=O)[O-],"[-0.359919, 0.007284, -0.013943, 0.00185, -0.361296, -0.063933, 0.001406, -0.31329, 0.213533, 0.204824, -0.378713, -0.381574, -0.378244, -0.165557, -0.004371, 0.650427, -0.768509, -0.816012, 0.125815, 0.125815, 0.125815, 0.108377, 0.108377, 0.299957, 0.108377, 0.108377, 0.125815, 0.125815, 0.125815, 0.125517, 0.125517, 0.169113, 0.11306, 0.11306, 0.11306, 0.11306, 0.11306, 0.11306, 0.11306, 0.11306, 0.11306]"
COc1ccc(N(C(=O)C2CCCO2)C(C)C2CC2)cc1,"[-0.128089, -0.252092, 0.262819, -0.218578, -0.137466, 0.152725, -0.23139, 0.477182, -0.652641, 0.082654, -0.168114, -0.146757, 0.071182, -0.357902, 0.163616, -0.387914, -0.061833, -0.235905, -0.235905, -0.137466, -0.218578, 0.106034, 0.106034, 0.106034, 0.133195, 0.128349, 0.083163, 0.095429, 0.095429, 0.087318, 0.087318, 0.057389, 0.057389, 0.060944, 0.118938, 0.118938, 0.118938, 0.088812, 0.112315, 0.112315, 0.112315, 0.112315, 0.128349, 0.133195]"
O=C(Oc1cc2c(cc1)C[C@@H]1[N@H+](C)CC[C@@]2(CC)[C@H]1OC(=O)C)C,"[-0.645223, 0.743983, -0.322844, 0.249667, -0.239455, 0.022024, 0.051319, -0.118002, -0.203784, -0.227639, 0.046985, 0.019436, -0.245012, -0.038966, -0.201672, 0.051239, -0.121925, -0.324876, 0.094035, -0.315079, 0.72522, -0.611703, -0.511659, -0.523727, 0.143294, 0.124639, 0.147883, 0.125301, 0.131894, 0.115424, 0.316295, 0.14632, 0.14701, 0.151127, 0.129595, 0.110271, 0.113316, 0.105796, 0.078192, 0.080703, 0.106059, 0.110575, 0.107008, 0.096229, 0.182364, 0.160034, 0.176088, 0.182859, 0.174602, 0.184779]"
O=C1NNC(c2ccc(N)cc2)c2c(cc3c(c2)OCO3)C1,"[-0.740124, 0.578893, -0.3063, -0.347275, 0.070286, 0.008186, -0.11049, -0.2318, 0.298512, -0.743018, -0.233942, -0.127063, -0.019418, 0.073213, -0.253492, 0.158422, 0.155687, -0.239708, -0.277982, 0.223947, -0.281551, -0.292991, 0.370408, 0.29022, 0.061662, 0.101149, 0.125586, 0.360639, 0.361523, 0.125758, 0.110761, 0.147547, 0.133674, 0.088474, 0.089703, 0.131795, 0.139107]"
O=C(Nc1nc2ccsc2s1)c1ccccc1,"[-0.585484, 0.56313, -0.404681, 0.350029, -0.495188, 0.187676, -0.181756, -0.183881, 0.09692, -0.148856, 0.04551, -0.061362, -0.107382, -0.093555, -0.084395, -0.088765, -0.109308, 0.381767, 0.151418, 0.17013, 0.128177, 0.116743, 0.114779, 0.116238, 0.122096]"
S=c1n(N)c(C23CC4CC(C2)CC(C3)C4)n[nH]1,"[-0.76175, 0.325074, 0.06701, -0.51902, 0.229422, 0.096288, -0.206064, 0.048189, -0.193034, 0.048189, -0.206064, -0.193034, 0.048189, -0.206064, -0.193034, -0.357759, -0.142402, 0.330892, 0.330892, 0.078882, 0.078882, 0.050767, 0.072916, 0.072916, 0.050767, 0.078882, 0.078882, 0.072916, 0.072916, 0.050767, 0.078882, 0.078882, 0.072916, 0.072916, 0.390987]"
S1/C(=C\c2[nH]ccc2)C(=O)N(CC)C1=Nc1cc(C([O-])=O)ccc1,"[-0.035575, -0.132333, -0.128557, 0.152695, -0.266402, 0.010785, -0.213585, -0.219701, 0.508104, -0.613516, -0.187238, 0.054267, -0.356087, 0.309192, -0.452694, 0.250341, -0.228439, -0.032325, 0.714361, -0.821308, -0.823347, -0.151692, -0.069485, -0.199296, 0.145453, 0.384664, 0.124656, 0.136332, 0.13315, 0.088164, 0.081872, 0.112961, 0.124721, 0.115524, 0.132422, 0.114919, 0.111648, 0.125349]"
Cc1ccc(-c2cnnc(N(C)C(C)c3ccon3)n2)o1,"[-0.42069, 0.332935, -0.271889, -0.166203, 0.105089, 0.217014, -0.068507, -0.187334, -0.371695, 0.456694, -0.135528, -0.208038, 0.118586, -0.381602, 0.182326, -0.27909, 0.063925, -0.038784, -0.335323, -0.446618, -0.195877, 0.145615, 0.145615, 0.145615, 0.165198, 0.158513, 0.127011, 0.112197, 0.112197, 0.112197, 0.071261, 0.128785, 0.128785, 0.128785, 0.177667, 0.171168]"
[S+](O)(C1=CC(=O)c2c(c(OC)ccc2OC)C1=O)CC,"[0.714412, -0.503498, -0.134185, -0.132037, 0.474629, -0.516277, -0.162108, -0.152839, 0.26629, -0.190074, -0.147212, -0.15818, -0.158178, 0.268195, -0.192702, -0.144331, 0.438681, -0.478321, -0.220459, -0.315933, 0.50621, 0.184855, 0.113662, 0.115459, 0.120417, 0.160524, 0.161735, 0.115216, 0.114031, 0.11973, 0.172472, 0.179968, 0.144388, 0.119255, 0.116201]"
Cc1ccc(S(=O)(=O)Oc2ccccc2N)cc1,"[-0.385625, 0.203997, -0.155847, -0.057407, -0.150155, 1.228351, -0.630459, -0.601689, -0.362777, 0.151287, -0.202804, -0.129746, -0.093069, -0.218359, 0.205899, -0.688442, -0.054693, -0.147606, 0.13378, 0.1296, 0.127343, 0.133697, 0.134309, 0.135077, 0.108721, 0.105936, 0.130401, 0.333452, 0.358946, 0.121882, 0.136003]"
O=C1O[C@H]2[C@@H]3[N@@H+](CC=C3COC(=O)[C@](O)(C)C(=C)C/C1=C\C)CC2,"[-0.596849, 0.600841, -0.287856, 0.1817, 0.03855, 0.010249, -0.038575, -0.175044, 0.014876, 0.03808, -0.252371, 0.545353, -0.587154, 0.238023, -0.586282, -0.42784, 0.102685, -0.372084, -0.177221, -0.104664, 0.003106, -0.333513, -0.034425, -0.232826, 0.083933, 0.124424, 0.3435, 0.128472, 0.123987, 0.16176, 0.095174, 0.092169, 0.442222, 0.131589, 0.124798, 0.135848, 0.140844, 0.14896, 0.110227, 0.104071, 0.102117, 0.13035, 0.119416, 0.131752, 0.117387, 0.116054, 0.109818, 0.114366]"
CN(C(=O)OC(C)(C)C)C1(C)CC[NH+](Cn2cc(Cl)cn2)CC1,"[-0.21891, -0.262317, 0.694143, -0.625812, -0.364718, 0.455473, -0.430822, -0.430822, -0.430822, 0.282916, -0.430116, -0.232946, -0.035551, -0.029642, -0.0073, 0.157307, -0.149336, 0.038175, -0.093357, -0.05527, -0.351799, -0.035551, -0.232946, 0.111759, 0.111759, 0.111759, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.12431, 0.127112, 0.127112, 0.127112, 0.112095, 0.112095, 0.121617, 0.121617, 0.332445, 0.164318, 0.164318, 0.199931, 0.158759, 0.121617, 0.121617, 0.112095, 0.112095]"
CCOC(=O)c1c(N)oc(C(F)(F)F)c1C(=O)OCC,"[-0.365733, 0.130321, -0.28888, 0.615178, -0.616623, -0.335086, 0.499199, -0.63292, -0.185626, -0.066188, 0.755765, -0.235169, -0.250069, -0.255233, -0.091034, 0.642404, -0.586221, -0.282934, 0.123211, -0.370606, 0.120449, 0.119096, 0.11815, 0.064165, 0.065923, 0.415945, 0.375574, 0.072346, 0.084508, 0.119284, 0.127806, 0.113]"
Nc1ncc(Cl)c(C(F)(F)F)c1I,"[-0.675836, 0.431636, -0.421142, 0.063412, 0.072461, -0.103587, -0.144938, 0.768061, -0.243794, -0.243794, -0.243794, -0.104174, -0.017726, 0.369994, 0.369994, 0.123227]"
C=C[C@H](CC(=O)Nc1nc(C)c[nH]1)c1ccccc1,"[-0.336349, -0.067756, 0.011844, -0.317604, 0.611447, -0.617742, -0.456231, 0.490197, -0.668626, 0.220704, -0.38591, -0.156683, -0.311108, 0.076079, -0.159358, -0.093449, -0.117742, -0.094419, -0.151015, 0.137249, 0.137249, 0.102484, 0.067236, 0.134018, 0.134018, 0.381694, 0.125711, 0.125711, 0.125711, 0.141093, 0.369626, 0.110975, 0.106519, 0.106935, 0.106519, 0.110975]"
[O-][N+](=O)c1c(=O)[nH]c(N(C(=[NH2+])N2CCCCC2)CCCC)nc1C,"[-0.485014, 0.638022, -0.445707, -0.243599, 0.583268, -0.604348, -0.414391, 0.533728, -0.250708, 0.515765, -0.60826, -0.110145, -0.036452, -0.141671, -0.118406, -0.147163, -0.029157, -0.028222, -0.16181, -0.077102, -0.329078, -0.503012, 0.404116, -0.421118, 0.391412, 0.423663, 0.405195, 0.097502, 0.102618, 0.076422, 0.095799, 0.077577, 0.073067, 0.086118, 0.100172, 0.105292, 0.107435, 0.127034, 0.123823, 0.094563, 0.092021, 0.07389, 0.057214, 0.1029, 0.100859, 0.102075, 0.144161, 0.158616, 0.161034]"
COCCNC(=O)C1c2c(ncn2C(C)C)CCN1CC1CC1,"[-0.129207, -0.309608, 0.036225, -0.002924, -0.394089, 0.53288, -0.666732, -0.058928, -0.00139, 0.138771, -0.595332, 0.103118, -0.037581, 0.222504, -0.395618, -0.395618, -0.191868, -0.023718, -0.224422, -0.04748, -0.017221, -0.245214, -0.245214, 0.093227, 0.093227, 0.093227, 0.063834, 0.063834, 0.086913, 0.086913, 0.347351, 0.093773, 0.131459, 0.062735, 0.122273, 0.122273, 0.122273, 0.122273, 0.122273, 0.122273, 0.099309, 0.099309, 0.068963, 0.068963, 0.068277, 0.068277, 0.08, 0.111357, 0.111357, 0.111357, 0.111357]"
Cc1cc(C(=O)OC(C(=O)[O-])(c2ccccc2)c2ccccc2)oc1C,"[-0.340566, 0.021222, -0.218239, 0.019029, 0.545233, -0.588193, -0.293949, 0.114753, 0.653478, -0.79069, -0.776797, 0.025293, -0.124235, -0.099139, -0.104417, -0.099139, -0.124235, 0.025293, -0.124235, -0.099139, -0.104417, -0.099139, -0.124235, -0.193672, 0.258471, -0.408281, 0.121488, 0.121488, 0.121488, 0.168373, 0.107404, 0.109801, 0.107903, 0.109801, 0.107404, 0.107404, 0.109801, 0.107903, 0.109801, 0.107404, 0.144158, 0.144158, 0.144158]"
[O-][n+]1c(-c2ccccc2)nnc2c1C(C)(C)CC(C)(C)C2,"[-0.486361, 0.293665, 0.213377, -0.002544, -0.116003, -0.095231, -0.080854, -0.094044, -0.115277, -0.259957, -0.279263, 0.207348, 0.03648, 0.203685, -0.38979, -0.385599, -0.245584, 0.246502, -0.390851, -0.395038, -0.256891, 0.119122, 0.116053, 0.112435, 0.116272, 0.120396, 0.115304, 0.114037, 0.110339, 0.115538, 0.130325, 0.121901, 0.102055, 0.090053, 0.1134, 0.111331, 0.112384, 0.11353, 0.109445, 0.114036, 0.120158, 0.114116]"
Cc1occc1C(=O)Cc1nc2ccccc2s1,"[-0.432236, 0.328237, -0.159658, 0.025772, -0.208957, -0.219563, 0.516556, -0.560873, -0.32942, 0.259198, -0.458739, 0.184839, -0.161011, -0.096558, -0.090336, -0.129382, -0.009606, -0.01994, 0.15364, 0.15364, 0.15364, 0.144419, 0.154125, 0.156057, 0.156057, 0.132633, 0.114331, 0.11294, 0.13019]"
Clc1ccc(OP2(O)=NC(C)=CC(=O)N2)cc1,"[-0.153946, 0.13582, -0.132217, -0.204711, 0.289592, -0.428953, 1.384615, -0.622654, -0.767917, 0.446803, -0.409368, -0.53049, 0.637019, -0.631957, -0.691934, -0.174581, -0.138253, 0.140243, 0.141311, 0.469752, 0.136131, 0.136131, 0.136131, 0.164807, 0.387071, 0.141311, 0.140243]"
O1c2c(c(OC)cc(OC)c2)C(=NO)C[C@H]1c1ccccc1,"[-0.278405, 0.297944, -0.259445, 0.293935, -0.229152, -0.126743, -0.412331, 0.32406, -0.23044, -0.126465, -0.404789, 0.225387, -0.255972, -0.456451, -0.265177, 0.187145, 0.032238, -0.137083, -0.092357, -0.106306, -0.093466, -0.14834, 0.107101, 0.107755, 0.113813, 0.149594, 0.113585, 0.106165, 0.105208, 0.150055, 0.447373, 0.128526, 0.120169, 0.066044, 0.109965, 0.105973, 0.107527, 0.107807, 0.115554]"
COc1cccc(COC(C)C(=O)N2CC(=O)Nc3cccnc32)c1,"[-0.125363, -0.255286, 0.272948, -0.255237, -0.060665, -0.195583, 0.097388, 0.026572, -0.310586, 0.101966, -0.390953, 0.503687, -0.59923, -0.189019, -0.184233, 0.604856, -0.66095, -0.387991, 0.126397, -0.131444, -0.138603, 0.084919, -0.422886, 0.249973, -0.283775, 0.104689, 0.104689, 0.104689, 0.128925, 0.111792, 0.103466, 0.076325, 0.076325, 0.101549, 0.131537, 0.131537, 0.131537, 0.152774, 0.152774, 0.388555, 0.158167, 0.133518, 0.095496, 0.134751]"
Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1,"[-0.240326, 0.090272, -0.334871, 0.143599, -0.176398, 0.513507, -0.608074, -0.24183, 0.249027, -0.520496, 0.389002, -0.030003, -0.104751, -0.112031, -0.076955, -0.156823, 0.094481, -0.22863, 0.161296, -0.184425, -0.115945, -0.115945, -0.184425, 0.135442, 0.135442, 0.135442, 0.179516, 0.102081, 0.112094, 0.106145, 0.116359, 0.100934, 0.100934, 0.077145, 0.077145, 0.064444, 0.064444, 0.064444, 0.064444, 0.077145, 0.077145]"
CCCC#CC(C)(O)C[NH2+]C(C(=O)[O-])C(C)CC,"[-0.329503, -0.06306, -0.087628, -0.053935, -0.269292, 0.438185, -0.444266, -0.61685, -0.10361, -0.19457, -0.024588, 0.675668, -0.785123, -0.777705, 0.033507, -0.373783, -0.103556, -0.323193, 0.101495, 0.101495, 0.101495, 0.068932, 0.068932, 0.104564, 0.104564, 0.138647, 0.138647, 0.138647, 0.443662, 0.132222, 0.132222, 0.321481, 0.321481, 0.115201, 0.071621, 0.117774, 0.117774, 0.117774, 0.072082, 0.072082, 0.100168, 0.100168, 0.100168]"
Cc1cc(Nc2ccc(F)cc2)nc2nn(C(C)C)c(=O)n12,"[-0.413596, 0.374052, -0.381127, 0.4827, -0.373603, 0.19311, -0.14664, -0.218051, 0.29489, -0.170019, -0.221605, -0.139059, -0.621164, 0.452674, -0.526971, -0.070191, 0.213549, -0.37723, -0.389368, 0.568692, -0.637654, -0.236919, 0.152108, 0.152108, 0.152108, 0.160744, 0.369507, 0.137599, 0.152181, 0.152181, 0.137599, 0.059409, 0.119664, 0.119664, 0.119664, 0.119664, 0.119664, 0.119664]"
CCOC(=O)c1nc2ccc(Cl)c(F)c2c(=O)[nH]1,"[-0.36399, 0.122874, -0.274932, 0.537879, -0.53864, 0.286177, -0.456921, 0.260652, -0.152019, -0.086032, 0.026946, -0.077359, 0.254444, -0.127912, -0.22974, 0.598654, -0.628432, -0.366989, 0.12226, 0.12226, 0.12226, 0.082347, 0.082347, 0.145656, 0.156811, 0.381399]"
Cn1cccc1NC(=O)N1CCC(C(=O)[O-])CC1,"[-0.226662, 0.028666, -0.140351, -0.245845, -0.337501, 0.250897, -0.467354, 0.650211, -0.711286, -0.243398, -0.013455, -0.158006, -0.112029, 0.710755, -0.844339, -0.831088, -0.158006, -0.013455, 0.124586, 0.124586, 0.124586, 0.128861, 0.136426, 0.150484, 0.328503, 0.07877, 0.07877, 0.085044, 0.085044, 0.088956, 0.085044, 0.085044, 0.07877, 0.07877]"
C[NH2+]C(C)C1[NH2+]CCc2ccc(OC(F)F)c(O)c21,"[-0.203468, -0.170485, 0.124354, -0.406514, 0.059431, -0.217261, -0.000404, -0.195585, 0.079323, -0.167397, -0.169232, 0.120545, -0.349077, 0.586377, -0.235029, -0.239265, 0.185857, -0.465837, -0.122989, 0.137848, 0.137848, 0.137848, 0.340933, 0.340933, 0.122407, 0.136005, 0.136005, 0.136005, 0.137685, 0.379237, 0.379237, 0.112906, 0.112906, 0.114827, 0.114827, 0.121442, 0.144782, 0.093775, 0.449202]"
CNc1ncnc2c1CN=CN2C1CC(O)C(CO)O1,"[-0.161178, -0.317244, 0.384533, -0.550902, 0.288776, -0.54333, 0.358151, -0.216479, 0.040998, -0.499124, 0.230792, -0.208271, 0.31744, -0.300497, 0.214514, -0.622551, 0.111147, 0.056768, -0.624499, -0.376467, 0.099407, 0.099407, 0.099407, 0.338576, 0.084899, 0.081737, 0.081737, 0.08674, 0.052323, 0.130437, 0.130437, 0.05489, 0.440093, 0.06587, 0.070384, 0.070384, 0.4307]"
S=C1N(CCc2ccc(F)cc2)C(=O)CN1CC,"[-0.621729, 0.337893, -0.165983, -0.001885, -0.196234, 0.086517, -0.115621, -0.232087, 0.289979, -0.17418, -0.2336, -0.11757, 0.557692, -0.564588, -0.199163, -0.077622, 0.041476, -0.355183, 0.091912, 0.083152, 0.095108, 0.094638, 0.116376, 0.145584, 0.145794, 0.113058, 0.170006, 0.169135, 0.097, 0.072426, 0.122869, 0.111024, 0.113805]"
CC(C)CC(=O)N1C(C(=O)NC(C)C)COC12CCCC(C)C2,"[-0.367277, 0.15107, -0.367277, -0.312848, 0.563456, -0.663717, -0.265146, -0.016277, 0.520934, -0.654278, -0.429739, 0.273963, -0.393701, -0.393701, 0.045963, -0.349593, 0.398331, -0.252172, -0.101424, -0.154336, 0.090145, -0.362309, -0.278552, 0.108312, 0.108312, 0.108312, 0.044709, 0.108312, 0.108312, 0.108312, 0.114045, 0.114045, 0.105071, 0.346533, 0.046028, 0.115577, 0.115577, 0.115577, 0.115577, 0.115577, 0.115577, 0.083696, 0.083696, 0.099894, 0.099894, 0.068993, 0.068993, 0.071624, 0.071624, 0.041405, 0.104537, 0.104537, 0.104537, 0.100645, 0.100645]"
O=C1N(C)c2c(ncc(C)c2)N(CC)c2ncccc21,"[-0.64437, 0.509508, -0.093716, -0.22013, 0.050546, 0.24062, -0.354657, 0.012949, 0.124309, -0.370778, -0.176529, -0.25467, 0.058581, -0.354812, 0.326446, -0.377961, 0.117654, -0.164176, -0.020755, -0.181976, 0.120839, 0.123573, 0.129599, 0.098601, 0.125252, 0.124777, 0.123009, 0.143078, 0.072491, 0.072166, 0.088632, 0.107037, 0.089072, 0.09634, 0.132565, 0.126884]"
OCc1sc(Oc2ccc(F)cc2F)nc1Cl,"[-0.631688, 0.126851, -0.113679, 0.03127, 0.355326, -0.17708, 0.085486, -0.124833, -0.223903, 0.325612, -0.155686, -0.344061, 0.231102, -0.12915, -0.512309, 0.220835, -0.076402, 0.442103, 0.072961, 0.072961, 0.160798, 0.156984, 0.206502]"
Brc1cc2c([nH]cc2CC(=O)CO)cc1,"[-0.174557, 0.092672, -0.187285, -0.039723, 0.16025, -0.279516, -0.061057, -0.035027, -0.275638, 0.511787, -0.559522, -0.01912, -0.593418, -0.17277, -0.16226, 0.127508, 0.363566, 0.137135, 0.144375, 0.114584, 0.094694, 0.117475, 0.440086, 0.132972, 0.122788]"
CCOC(=O)c1cnc2ccc(OC)cc2c1Br,"[-0.362258, 0.130564, -0.288585, 0.620482, -0.59646, -0.154586, 0.109508, -0.416812, 0.200995, -0.127295, -0.187687, 0.282151, -0.225643, -0.133795, -0.267389, 0.019412, 0.090225, -0.052099, 0.119642, 0.119642, 0.119642, 0.074629, 0.074629, 0.114841, 0.130596, 0.146831, 0.109677, 0.109677, 0.109677, 0.129788]"
S(=O)(=O)(N1CCN(c2nc([C@@H](O)C)ncc2)CC1)N(C)C,"[1.19797, -0.63728, -0.63728, -0.308823, -0.035, -0.042133, -0.125299, 0.387815, -0.533752, 0.367981, 0.216578, -0.633977, -0.399123, -0.52841, 0.165198, -0.311638, -0.042133, -0.035, -0.223697, -0.216794, -0.216794, 0.097531, 0.097531, 0.099354, 0.099354, 0.06623, 0.40958, 0.123829, 0.123829, 0.123829, 0.100213, 0.149475, 0.099354, 0.099354, 0.097531, 0.097531, 0.117843, 0.117843, 0.117843, 0.117843, 0.117843, 0.117843]"
NS(=O)(=O)c1cc(C(=O)[O-])cc2c1CCCC2,"[-0.790809, 1.288139, -0.685547, -0.685547, -0.175929, -0.095128, -0.055435, 0.698082, -0.824713, -0.817599, -0.122351, 0.074419, 0.087604, -0.17714, -0.106196, -0.11343, -0.166358, 0.403658, 0.403658, 0.098531, 0.115755, 0.091226, 0.091226, 0.071691, 0.071691, 0.068781, 0.068781, 0.091471, 0.091471]"
C[NH+](C)C(CNC(=O)N1CCC(C)(CO)CC1)Cc1ccccc1,"[-0.241267, 0.046659, -0.241267, 0.087773, -0.025141, -0.44801, 0.621968, -0.697266, -0.246018, -0.012372, -0.203298, 0.144099, -0.394164, 0.071107, -0.621354, -0.203298, -0.012372, -0.244212, 0.09783, -0.158229, -0.092557, -0.109657, -0.092557, -0.158229, 0.142205, 0.142205, 0.142205, 0.325112, 0.142205, 0.142205, 0.142205, 0.09064, 0.091144, 0.091144, 0.333667, 0.075567, 0.075567, 0.090819, 0.090819, 0.115247, 0.115247, 0.115247, 0.056191, 0.056191, 0.415892, 0.090819, 0.090819, 0.075567, 0.075567, 0.11942, 0.11942, 0.123517, 0.106925, 0.107616, 0.106925, 0.123517]"
CC(C)S(=O)(=O)c1ncc(C[NH+](C)C)n1CCc1ccccc1,"[-0.351133, -0.024359, -0.351133, 1.064406, -0.6248, -0.6248, 0.059895, -0.401125, -0.050783, 0.079172, -0.107181, 0.083816, -0.251864, -0.251864, -0.009337, -0.046155, -0.196981, 0.107233, -0.154389, -0.097008, -0.113205, -0.097008, -0.154389, 0.124666, 0.124666, 0.124666, 0.137622, 0.124666, 0.124666, 0.124666, 0.156628, 0.147926, 0.147926, 0.331068, 0.149274, 0.149274, 0.149274, 0.149274, 0.149274, 0.149274, 0.101784, 0.101784, 0.102072, 0.102072, 0.110347, 0.106505, 0.106771, 0.106505, 0.110347]"
CCCC1=C(C(=O)OC)C(c2ccncc2)NC(=O)N1CCC,"[-0.32077, -0.068256, -0.210536, 0.236293, -0.309732, 0.609626, -0.634103, -0.223668, -0.1327, 0.148991, 0.092147, -0.182678, 0.117884, -0.439963, 0.117884, -0.182678, -0.449458, 0.657746, -0.705488, -0.20508, -0.022835, -0.10328, -0.321485, 0.102348, 0.102348, 0.102348, 0.070891, 0.070891, 0.103139, 0.103139, 0.112308, 0.112308, 0.112308, 0.076564, 0.128146, 0.092546, 0.092546, 0.128146, 0.376969, 0.088833, 0.088833, 0.078087, 0.078087, 0.103785, 0.103785, 0.103785]"
Cc1nc(NCC[NH+]2CCOCC2)nc(Cl)c1C,"[-0.407775, 0.354973, -0.588421, 0.560613, -0.399895, 0.001564, -0.069342, 0.011491, -0.086681, 0.050073, -0.32584, 0.050073, -0.086681, -0.551139, 0.295289, -0.109956, -0.080852, -0.34592, 0.138584, 0.138584, 0.138584, 0.349409, 0.083968, 0.083968, 0.130201, 0.130201, 0.333091, 0.128543, 0.128543, 0.07988, 0.07988, 0.07988, 0.07988, 0.128543, 0.128543, 0.122714, 0.122714, 0.122714]"
O=C(C1=C(NCCO)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.608433, 0.536259, -0.478692, 0.274292, -0.240218, -0.033375, 0.106095, -0.607695, 0.007022, -0.089649, -0.066659, -0.069103, -0.065561, -0.119287, 1.130414, -0.653684, -0.683096, -0.205526, -0.061526, 0.046469, -0.360373, 0.052577, -0.06159, 0.320964, 0.100698, 0.100698, 0.063403, 0.063403, 0.437326, 0.106532, 0.129949, 0.131785, 0.141917, 0.088909, 0.088909, 0.074757, 0.074757, 0.074757, 0.074757, 0.088909, 0.088909]"
CCNc1ncc(Br)cc1S(=O)(=O)N1CCC(C)C1,"[-0.358793, 0.086628, -0.369197, 0.398165, -0.416643, 0.102021, 0.022298, -0.123424, -0.059102, -0.270944, 1.15381, -0.626827, -0.626827, -0.306874, -0.003431, -0.17973, 0.072684, -0.36431, -0.050437, 0.117278, 0.117278, 0.117278, 0.057418, 0.057418, 0.303204, 0.118224, 0.152423, 0.079421, 0.079421, 0.086673, 0.086673, 0.051167, 0.107011, 0.107011, 0.107011, 0.088012, 0.088012]"
Cc1ccc(NC2(C(=O)Nn3cnnc3)CCCCC2)cc1C,"[-0.361179, 0.055453, -0.153134, -0.240765, 0.24258, -0.476367, 0.161873, 0.513258, -0.578774, -0.326235, 0.144843, 0.085824, -0.347706, -0.347706, 0.085824, -0.202795, -0.11493, -0.137168, -0.11493, -0.202795, -0.286132, 0.113124, -0.358018, 0.111635, 0.111635, 0.111635, 0.107314, 0.12764, 0.278603, 0.332938, 0.187099, 0.187099, 0.097002, 0.097002, 0.073532, 0.073532, 0.079619, 0.079619, 0.073532, 0.073532, 0.097002, 0.097002, 0.101162, 0.115907, 0.115907, 0.115907]"
N#CCc1cc(-c2ccc3c(c2)OCCO3)oc1C(F)(F)F,"[-0.552179, 0.40003, -0.213888, 0.081936, -0.30247, 0.215053, 0.006488, -0.133121, -0.193679, 0.151618, 0.146862, -0.223973, -0.26637, 0.016477, 0.018394, -0.260818, -0.148875, -0.097346, 0.747939, -0.246938, -0.246938, -0.246938, 0.182445, 0.182445, 0.183996, 0.120292, 0.144404, 0.149431, 0.096431, 0.096431, 0.096431, 0.096431]"
COCC(c1cccc(C(F)(F)F)c1)N(C)C(=O)C1CCCO1,"[-0.132192, -0.274794, 0.011503, 0.050676, 0.059805, -0.115316, -0.074627, -0.100806, -0.128522, 0.760293, -0.256044, -0.256044, -0.256044, -0.136364, -0.152509, -0.235007, 0.462686, -0.63925, 0.097465, -0.177321, -0.146425, 0.074786, -0.362675, 0.09564, 0.09564, 0.09564, 0.071911, 0.071911, 0.088354, 0.117008, 0.119537, 0.12655, 0.106105, 0.122389, 0.122389, 0.122389, 0.083366, 0.096688, 0.096688, 0.08858, 0.08858, 0.05868, 0.05868]"
NC(CO)c1nnc(-c2cccnc2C(F)(F)F)o1,"[-0.747057, 0.085048, 0.068403, -0.615473, 0.364835, -0.340029, -0.296537, 0.340213, -0.031539, -0.034848, -0.112727, 0.127847, -0.348475, 0.03666, 0.727931, -0.245823, -0.245823, -0.245823, -0.208831, 0.320207, 0.320207, 0.106147, 0.060651, 0.060651, 0.444797, 0.146576, 0.150291, 0.112518]"
FC(F)(F)COc1ncnc2c1oc1ccccc21,"[-0.253667, 0.777817, -0.253667, -0.253667, -0.17278, -0.200635, 0.376697, -0.467008, 0.273136, -0.457769, 0.176255, 0.019174, -0.168751, 0.222188, -0.202243, -0.059902, -0.117126, -0.085345, -0.083217, 0.158515, 0.158515, 0.101437, 0.15476, 0.116677, 0.117056, 0.123549]"
CCC(CC)C([NH3+])c1noc(C(F)(F)Cl)n1,"[-0.320668, -0.117595, -0.027673, -0.117595, -0.320668, 0.066416, -0.457286, 0.294124, -0.245409, -0.034994, 0.234574, 0.550928, -0.17693, -0.17693, -0.13167, -0.408435, 0.10365, 0.10365, 0.10365, 0.079, 0.079, 0.085117, 0.079, 0.079, 0.10365, 0.10365, 0.10365, 0.155776, 0.403673, 0.403673, 0.403673]"
CNc1c(Br)cc(Cl)cc1C(=O)[O-],"[-0.159279, -0.344808, 0.165808, 0.015611, -0.111851, -0.208509, 0.138326, -0.153583, -0.181646, -0.134229, 0.721637, -0.813889, -0.814712, 0.099965, 0.099965, 0.099965, 0.295187, 0.148455, 0.137587]"
CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2sccc12,"[-0.366174, 0.125381, -0.31185, 0.666205, -0.621232, -0.314782, 0.040118, -0.127433, -0.121055, 0.724094, -0.617213, -0.338491, 0.460602, -0.43549, -0.43549, -0.43549, 0.037034, 0.051992, -0.202134, -0.137847, -0.063939, 0.118792, 0.118792, 0.118792, 0.070048, 0.070048, 0.155768, 0.155768, 0.140768, 0.130093, 0.130093, 0.130093, 0.130093, 0.130093, 0.130093, 0.130093, 0.130093, 0.130093, 0.163201, 0.140384]"
O=C(OC)/C=C1/[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])C[C@@H](O)C1,"[-0.605755, 0.651162, -0.269033, -0.129653, -0.357634, 0.178194, 0.07728, -0.275702, 0.018085, 0.072876, -0.158826, -0.097085, -0.108068, -0.10194, -0.142544, 0.109776, -0.333576, 0.408453, -0.270759, -0.25742, 0.280984, -0.65206, -0.269762, 0.108072, 0.120081, 0.105901, 0.146591, 0.072357, 0.07019, 0.074422, 0.112616, 0.106112, 0.103547, 0.107731, 0.11243, 0.078626, 0.108231, 0.105223, 0.029354, 0.439601, 0.112029, 0.119894]"
CN(CC(N)=O)C(=O)c1cccnc1SC(F)(F)F,"[-0.220567, -0.071955, -0.201806, 0.644618, -0.692921, -0.689551, 0.480603, -0.643054, -0.093917, -0.032953, -0.111581, 0.122621, -0.380839, 0.201654, -0.169351, 0.727652, -0.227114, -0.227114, -0.227114, 0.120461, 0.120461, 0.120461, 0.143426, 0.143426, 0.389103, 0.389103, 0.133718, 0.14424, 0.108292]"
O=C1NOC[C@H]1/N=C/c1ccc(/C=N/[C@H]2C(=O)NOC2)cc1,"[-0.633586, 0.517609, -0.275778, -0.208842, 0.009231, -0.002208, -0.359017, 0.128275, 0.050016, -0.125665, -0.125665, 0.050016, 0.128275, -0.359017, -0.002208, 0.517609, -0.633586, -0.275778, -0.208842, 0.009231, -0.125665, -0.125665, 0.38028, 0.09161, 0.09161, 0.128923, 0.091281, 0.120962, 0.120962, 0.091281, 0.128923, 0.38028, 0.09161, 0.09161, 0.120962, 0.120962]"
CN(CCC#N)S(=O)(=O)N(C)C1Cc2ccccc2C1,"[-0.216507, -0.25776, -0.003208, -0.218393, 0.407527, -0.571762, 1.192743, -0.614847, -0.641825, -0.290231, -0.204108, 0.148778, -0.221797, 0.056744, -0.156013, -0.113938, -0.112203, -0.156985, 0.063512, -0.230911, 0.117167, 0.117167, 0.117167, 0.105101, 0.105101, 0.156068, 0.156068, 0.115061, 0.115061, 0.115061, 0.068175, 0.104762, 0.104762, 0.113975, 0.103492, 0.103492, 0.113975, 0.104762, 0.104762]"
O=C1c2ccccc2CN1C(CO)Cc1ccccc1,"[-0.659719, 0.496858, -0.105715, -0.086141, -0.104751, -0.072371, -0.146041, 0.081709, -0.08653, -0.183639, 0.082401, 0.070757, -0.617549, -0.234272, 0.10905, -0.158243, -0.09396, -0.115916, -0.09396, -0.158243, 0.114458, 0.115402, 0.113475, 0.127352, 0.116959, 0.116959, 0.064461, 0.069595, 0.069595, 0.418747, 0.103052, 0.103052, 0.112602, 0.105875, 0.106208, 0.105875, 0.112602]"
CN(C(=O)c1ncn(-c2ccccc2)n1)C(CO)C(C)(C)C,"[-0.228831, -0.114848, 0.470322, -0.635503, 0.21489, -0.48286, 0.125056, 0.137731, 0.137397, -0.17177, -0.073886, -0.103804, -0.073886, -0.17177, -0.37138, 0.013477, 0.07531, -0.61868, 0.225293, -0.390093, -0.390093, -0.390093, 0.12302, 0.12302, 0.12302, 0.175152, 0.134567, 0.116843, 0.114272, 0.116843, 0.134567, 0.071558, 0.073293, 0.073293, 0.413529, 0.113894, 0.113894, 0.113894, 0.113894, 0.113894, 0.113894, 0.113894, 0.113894, 0.113894]"
Cc1ccc(-n2nnc(C(=O)NCC3CCCO3)c2C(C)C)cc1,"[-0.377909, 0.170462, -0.144836, -0.147127, 0.109519, 0.086216, -0.189844, -0.258196, -0.067403, 0.546114, -0.66088, -0.376464, -0.047368, 0.18872, -0.189709, -0.15343, 0.072072, -0.373294, 0.108441, 0.078636, -0.359299, -0.359299, -0.147127, -0.144836, 0.123051, 0.123051, 0.123051, 0.12287, 0.137242, 0.313043, 0.088749, 0.088749, 0.051, 0.092133, 0.092133, 0.083482, 0.083482, 0.056066, 0.056066, 0.075297, 0.111211, 0.111211, 0.111211, 0.111211, 0.111211, 0.111211, 0.137242, 0.12287]"
C[NH+](C)C1CCC(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C1,"[-0.249698, 0.039738, -0.249698, 0.137773, -0.187993, -0.198835, 0.202807, -0.442374, 0.569928, -0.662506, -0.153219, -0.231088, 0.668285, -0.674957, -0.432091, 0.256298, -0.20266, -0.037843, -0.122128, -0.063944, -0.171697, 0.529507, -0.602417, -0.263707, 0.145878, 0.145878, 0.145878, 0.336457, 0.145878, 0.145878, 0.145878, 0.08001, 0.104555, 0.104555, 0.093384, 0.093384, 0.063917, 0.35798, 0.145665, 0.145665, 0.409046, 0.151896, 0.117359, 0.117825, 0.118411, 0.113573, 0.113573]"
CCC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1,"[-0.300374, -0.21538, 0.502499, -0.523971, -0.168709, -0.279741, 0.292579, -0.471859, 0.041116, -0.255367, 0.044665, 1.13058, -0.557515, -0.557515, -0.12536, -0.070404, -0.083472, -0.048691, -0.083472, -0.070404, 0.108196, 0.108196, 0.108196, 0.117397, 0.117397, 0.151656, 0.151656, 0.121, 0.17746, 0.129198, 0.129367, 0.12251, 0.129367, 0.129198]"
Fc1ccc([C@@H]2[C@H](C(=O)OC)[C@@H]3[N@H+](CCF)[C@H](C2)CC3)cc1,"[-0.175613, 0.295305, -0.228203, -0.111298, 0.037709, -0.005597, -0.20524, 0.59735, -0.552036, -0.259298, -0.127622, 0.104113, -0.018142, -0.103374, 0.074922, -0.194246, 0.11849, -0.233891, -0.18511, -0.186509, -0.110637, -0.222964, 0.146921, 0.120836, 0.081394, 0.133824, 0.122234, 0.102721, 0.112163, 0.123905, 0.335756, 0.111018, 0.122867, 0.075718, 0.086828, 0.098147, 0.122882, 0.099637, 0.107135, 0.10168, 0.112396, 0.104211, 0.121605, 0.148011]"
COC1CCCC1Nc1ccc2ncccc2c1N,"[-0.126726, -0.342361, 0.163627, -0.199147, -0.105429, -0.186924, 0.108563, -0.466875, 0.119747, -0.16106, -0.211512, 0.203738, -0.481792, 0.116055, -0.165148, -0.077149, -0.065104, 0.141331, -0.689264, 0.092284, 0.092284, 0.092284, 0.048713, 0.085283, 0.085283, 0.070099, 0.070099, 0.08371, 0.08371, 0.060684, 0.290238, 0.126645, 0.11461, 0.084828, 0.125465, 0.136003, 0.341602, 0.341602]"
Clc1ccc(NC(=[NH+]CC)c2cnccc2)cc1,"[-0.144967, 0.14564, -0.146534, -0.162165, 0.211606, -0.348435, 0.427246, -0.316752, 0.070397, -0.357284, -0.07982, 0.085978, -0.390536, 0.122848, -0.12322, -0.050416, -0.164134, -0.141732, 0.144868, 0.151475, 0.375826, 0.371272, 0.077323, 0.079976, 0.126037, 0.117593, 0.121004, 0.121283, 0.105087, 0.139959, 0.158608, 0.12961, 0.142357]"
Nn1c(SCCc2ccccn2)nnc1-c1ccco1,"[-0.579103, 0.127464, 0.176842, -0.052638, -0.118289, -0.193632, 0.277918, -0.19047, -0.024015, -0.15147, 0.108706, -0.458045, -0.377731, -0.382317, 0.171398, 0.122104, -0.195558, -0.19465, 0.033301, -0.14363, 0.340996, 0.340996, 0.108006, 0.108006, 0.106601, 0.106601, 0.134256, 0.117592, 0.126002, 0.089294, 0.160788, 0.159011, 0.145667]"
O=c1cc(CN2C=NS(=O)(=O)c3ccccc32)nc2ccccn12,"[-0.655973, 0.546239, -0.402218, 0.315804, -0.128872, -0.090948, 0.27648, -0.570693, 1.223573, -0.653734, -0.653734, -0.207163, -0.064071, -0.099319, -0.037369, -0.172986, 0.192166, -0.547136, 0.376108, -0.202062, -0.005161, -0.147178, 0.046156, -0.08374, 0.166526, 0.149727, 0.149727, 0.163983, 0.138347, 0.128974, 0.129432, 0.139226, 0.152728, 0.141418, 0.153527, 0.132217]"
CCC1COC(C)C[NH+]1Cc1ccc(NC)nc1,"[-0.320388, -0.136119, 0.070627, -0.000401, -0.35053, 0.228413, -0.396485, -0.125121, -0.035874, -0.095734, -0.039625, -0.06372, -0.256689, 0.398251, -0.353203, -0.163394, -0.53006, 0.081107, 0.103231, 0.10761, 0.110724, 0.100589, 0.090933, 0.107619, 0.084556, 0.099315, 0.057676, 0.12653, 0.125168, 0.129617, 0.118307, 0.13718, 0.318473, 0.13362, 0.138026, 0.133911, 0.128872, 0.330088, 0.08894, 0.118019, 0.094523, 0.105416]"
CC[NH2+]C1CCCc2nc(N(CC)CCOC)sc21,"[-0.36339, 0.046641, -0.235567, 0.15525, -0.182202, -0.107983, -0.184139, 0.215029, -0.566086, 0.301137, -0.117579, 0.037107, -0.353903, -0.062081, 0.03662, -0.292268, -0.129779, -0.024465, -0.197393, 0.123036, 0.123036, 0.123036, 0.094484, 0.094484, 0.356712, 0.356712, 0.091198, 0.096037, 0.096037, 0.081225, 0.081225, 0.09737, 0.09737, 0.078058, 0.078058, 0.114445, 0.114445, 0.114445, 0.101463, 0.101463, 0.069121, 0.069121, 0.090824, 0.090824, 0.090824]"
S=C(SC(C([O-])=O)(C)C)N1CCCCCC1,"[-0.656842, 0.255588, -0.162914, 0.136157, 0.653608, -0.769993, -0.806182, -0.376168, -0.377364, -0.003088, -0.030935, -0.143318, -0.119308, -0.131791, -0.149339, -0.042785, 0.134314, 0.120373, 0.119995, 0.126133, 0.11712, 0.115091, 0.093039, 0.08087, 0.078033, 0.095852, 0.072604, 0.077732, 0.073451, 0.073163, 0.088277, 0.08194, 0.103184, 0.073501]"
CCc1ccc(C(Nc2ccccc2)C(=O)[O-])s1,"[-0.318376, -0.102734, 0.045744, -0.200187, -0.175633, -0.021312, -0.002882, -0.454622, 0.234839, -0.217538, -0.086222, -0.165951, -0.086222, -0.217538, 0.6877, -0.818824, -0.782162, -0.0033, 0.102322, 0.102322, 0.102322, 0.08932, 0.08932, 0.131719, 0.133445, 0.094259, 0.277546, 0.122021, 0.106582, 0.105437, 0.106582, 0.122021]"
CC(C)(CC(N)=O)CC([NH3+])c1cc(Cl)sc1Cl,"[-0.394847, 0.264908, -0.394847, -0.338057, 0.683428, -0.731864, -0.699475, -0.26607, 0.180231, -0.466146, -0.016201, -0.222276, 0.056757, -0.051437, 0.079756, -0.006138, -0.02524, 0.110382, 0.110382, 0.110382, 0.110382, 0.110382, 0.110382, 0.127697, 0.127697, 0.388072, 0.388072, 0.095771, 0.095771, 0.111578, 0.391733, 0.391733, 0.391733, 0.17537]"
COCC(C)C[NH2+]C(C)c1sccc1Br,"[-0.13713, -0.302894, 0.039107, 0.01868, -0.365308, -0.043904, -0.209918, 0.171105, -0.393231, -0.124712, 0.119101, -0.160705, -0.157062, 0.04345, -0.066284, 0.093883, 0.093883, 0.093883, 0.061839, 0.061839, 0.080909, 0.110763, 0.110763, 0.110763, 0.104064, 0.104064, 0.339114, 0.339114, 0.114038, 0.139619, 0.139619, 0.139619, 0.180074, 0.151851]"
COc1ccc(C=CCC[NH3+])cc1Br,"[-0.123718, -0.229724, 0.215251, -0.219358, -0.119588, 0.088741, -0.170146, -0.089081, -0.165084, 0.059342, -0.444313, -0.17338, 0.003363, -0.125865, 0.10547, 0.105015, 0.11359, 0.13749, 0.121092, 0.116212, 0.102108, 0.098637, 0.09522, 0.094012, 0.0868, 0.392359, 0.394272, 0.403624, 0.12766]"
COc1cccc2ncn(CC3N=c4ccc(F)cc4=N3)c(=O)c12,"[-0.137141, -0.206417, 0.286081, -0.257805, -0.014891, -0.218041, 0.26731, -0.505596, 0.22436, -0.10427, -0.080519, 0.224664, -0.455991, 0.220678, -0.113612, -0.157102, 0.335095, -0.146196, -0.321761, 0.2475, -0.458404, 0.526708, -0.621143, -0.247548, 0.111323, 0.111323, 0.111323, 0.140118, 0.123334, 0.125594, 0.125529, 0.126537, 0.126537, 0.119538, 0.143503, 0.167086, 0.182297]"
O=c1[nH]c(=O)n2c(c1Br)OCCCC2,"[-0.668294, 0.586851, -0.465353, 0.678817, -0.662007, -0.200937, 0.390951, -0.298095, -0.062494, -0.220261, 0.061928, -0.169998, -0.149749, -0.015688, 0.404915, 0.09666, 0.09666, 0.094849, 0.094849, 0.099255, 0.099255, 0.103943, 0.103943]"
Cc1c(F)ccc2c1C(CC(=O)[O-])CCCS2,"[-0.355687, -0.007329, 0.234524, -0.158347, -0.235931, -0.111446, 0.003053, 0.008931, 0.024147, -0.316269, 0.748191, -0.813215, -0.86369, -0.150573, -0.118069, -0.127186, -0.182458, 0.124466, 0.124466, 0.124466, 0.143669, 0.113892, 0.040099, 0.109868, 0.109868, 0.079787, 0.079787, 0.077134, 0.077134, 0.108357, 0.108357]"
N#Cc1nccnc1NC(c1cccc(F)c1)c1ccccn1,"[-0.470143, 0.298006, 0.033295, -0.311478, 0.012034, 0.110855, -0.366104, 0.345531, -0.367933, 0.050087, 0.086686, -0.166299, -0.048363, -0.242979, 0.312265, -0.170736, -0.283961, 0.209049, -0.18977, -0.026926, -0.156417, 0.097245, -0.385219, 0.118159, 0.120444, 0.284244, 0.092408, 0.112077, 0.113905, 0.147236, 0.159715, 0.140729, 0.121476, 0.127634, 0.093249]"
CS(=O)(=O)c1csc(C(=O)NCc2cccnc2)c1Cl,"[-0.56445, 1.246233, -0.696662, -0.696662, -0.190297, -0.141441, 0.217783, -0.202595, 0.575248, -0.642166, -0.402173, -6e-05, 0.034426, -0.081491, -0.136006, 0.105349, -0.42449, 0.0626, 0.145376, -0.041619, 0.227492, 0.227492, 0.227492, 0.211845, 0.30284, 0.089907, 0.089907, 0.130733, 0.131818, 0.092937, 0.100634]"
COC(=O)C1C(=O)N(C)S(=O)(=O)c2ccsc21,"[-0.129222, -0.239034, 0.625905, -0.555284, -0.288266, 0.559831, -0.581852, -0.28052, -0.202789, 1.191684, -0.586925, -0.586925, -0.188529, -0.105307, -0.171923, 0.170363, 0.036806, 0.118984, 0.118984, 0.118984, 0.200496, 0.136179, 0.136179, 0.136179, 0.170844, 0.195162]"
O=C1Nc2ccccc2C1(C(F)(F)F)C(F)(F)F,"[-0.57817, 0.573744, -0.387641, 0.205229, -0.193657, -0.062366, -0.116476, -0.104097, -0.0459, -0.378825, 0.777968, -0.231944, -0.231944, -0.231944, 0.777968, -0.231944, -0.231944, -0.231944, 0.413914, 0.146873, 0.117517, 0.11687, 0.128714]"
CCC#CC[NH+]1CCC=C(C(CC(C)C)NC(C)=O)C1,"[-0.318653, -0.035789, -0.066752, -0.18689, -0.004197, 0.001748, -0.04255, -0.136539, -0.143162, -0.011374, 0.138227, -0.236785, 0.133392, -0.364291, -0.364291, -0.434967, 0.675989, -0.479907, -0.754674, -0.089584, 0.108019, 0.108019, 0.108019, 0.100832, 0.100832, 0.153024, 0.153024, 0.33813, 0.116381, 0.116381, 0.106555, 0.106555, 0.119044, 0.08651, 0.084409, 0.084409, 0.0398, 0.103621, 0.103621, 0.103621, 0.103621, 0.103621, 0.103621, 0.343908, 0.153097, 0.153097, 0.153097, 0.133088, 0.133088]"
[NH3+]C(Cc1ccc(Br)cc1)c1nccnn1,"[-0.453452, 0.112026, -0.235748, 0.099153, -0.128515, -0.140143, 0.110996, -0.150986, -0.140143, -0.128515, 0.311983, -0.363171, 0.134866, 0.032662, -0.171916, -0.257353, 0.402201, 0.402201, 0.402201, 0.119052, 0.116785, 0.116785, 0.126199, 0.132019, 0.132019, 0.126199, 0.140028, 0.152564]"
O=C([O-])c1c(I)ccnc1F,"[-0.789181, 0.717404, -0.790558, -0.230302, 0.102194, -0.03645, -0.192178, 0.150076, -0.480872, 0.442249, -0.154367, 0.151212, 0.110773]"
CN(C)S(=O)(=O)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1[C@@H]1CC[N@H+]2CC1,"[-0.21654, -0.241141, -0.21654, 1.198047, -0.620637, -0.620637, -0.31286, -0.05312, -0.072674, 0.065595, -0.154918, -0.087256, -0.108539, -0.087256, -0.154918, 0.042416, 0.065333, -0.028146, -0.17535, -0.027713, -0.037173, -0.027713, -0.17535, 0.116328, 0.116328, 0.116328, 0.116328, 0.116328, 0.116328, 0.098641, 0.098641, 0.115179, 0.125293, 0.109798, 0.109628, 0.109798, 0.125293, 0.129031, 0.08957, 0.08073, 0.099474, 0.099474, 0.112966, 0.112966, 0.307764, 0.112966, 0.112966, 0.099474, 0.099474]"
Cc1c(C(=O)[O-])c(Br)c2n1CCCC2,"[-0.39039, 0.178235, -0.289386, 0.726258, -0.83401, -0.84573, -0.070868, -0.117247, 0.07164, -0.038919, -0.014887, -0.13924, -0.10712, -0.17224, 0.129462, 0.129462, 0.129462, 0.083494, 0.083494, 0.077729, 0.077729, 0.072951, 0.072951, 0.093586, 0.093586]"
Clc1ncc(CN(/C(=N/C#N)C)C(C)C)cc1,"[-0.142511, 0.3088, -0.42918, 0.073098, 0.031166, -0.087255, -0.116943, 0.479456, -0.511716, 0.522184, -0.78808, -0.463694, 0.212387, -0.397369, -0.397369, -0.049239, -0.191991, 0.113971, 0.112294, 0.112294, 0.16772, 0.16772, 0.16772, 0.066945, 0.123808, 0.123808, 0.123808, 0.123808, 0.123808, 0.123808, 0.133156, 0.163588]"
CCOC(=O)c1c(N)oc2c1COc1ccccc1-2,"[-0.363115, 0.121967, -0.280988, 0.611579, -0.665327, -0.367063, 0.488983, -0.637606, -0.216288, 0.104221, -0.046489, 0.077461, -0.271619, 0.235681, -0.231064, -0.086793, -0.144345, -0.12429, -0.086009, 0.116861, 0.116861, 0.116861, 0.064473, 0.064473, 0.393017, 0.393017, 0.078943, 0.078943, 0.129845, 0.104342, 0.106306, 0.117167]"
CC1(C)OC(=O)C(=C2NC(=O)N(Cc3ccccc3)S2)C(=O)O1,"[-0.475353, 0.574623, -0.475353, -0.367248, 0.639514, -0.592665, -0.421173, 0.279939, -0.37752, 0.653262, -0.607611, -0.2236, -0.05224, 0.057982, -0.148759, -0.090425, -0.097029, -0.090425, -0.148759, 0.171429, 0.639514, -0.592665, -0.367248, 0.15225, 0.15225, 0.15225, 0.15225, 0.15225, 0.15225, 0.402224, 0.121667, 0.121667, 0.112535, 0.110526, 0.106631, 0.110526, 0.112535]"
CC1(C)OCC2OC=CC(OC(=O)c3ccccc3)C2O1,"[-0.471193, 0.544116, -0.471193, -0.38649, 0.005929, 0.116033, -0.242697, 0.117207, -0.346119, 0.185033, -0.306765, 0.611114, -0.606897, -0.081805, -0.092137, -0.09527, -0.072098, -0.09527, -0.092137, 0.083657, -0.391103, 0.139608, 0.139608, 0.139608, 0.139608, 0.139608, 0.139608, 0.08881, 0.08881, 0.0834, 0.110954, 0.140456, 0.078078, 0.116201, 0.116917, 0.114614, 0.116917, 0.116201, 0.079084]"
O=C1O[C@@H]2[C@H]3C(=C)CCC[C@]3(C)CC[C@H]2[C@@H]1COC,"[-0.614827, 0.638976, -0.336241, 0.149673, -0.130067, 0.15017, -0.427608, -0.174031, -0.109715, -0.186706, 0.168323, -0.390993, -0.18577, -0.148255, -0.05382, -0.189248, 0.067603, -0.310111, -0.130266, 0.071348, 0.084408, 0.136068, 0.138873, 0.083701, 0.084968, 0.072175, 0.072028, 0.079064, 0.075008, 0.110121, 0.103545, 0.117857, 0.085661, 0.079086, 0.087301, 0.083997, 0.085901, 0.139912, 0.067749, 0.071189, 0.105625, 0.08892, 0.088406]"
Cn1cc(S(=O)(=O)Oc2cccc(F)c2C#N)cn1,"[-0.275582, 0.256703, -0.011212, -0.26689, 1.24818, -0.561413, -0.601309, -0.383431, 0.304021, -0.238017, 0.012071, -0.251339, 0.311003, -0.144391, -0.187132, 0.345509, -0.483428, 0.043429, -0.353166, 0.16028, 0.141857, 0.14056, 0.171867, 0.15458, 0.1301, 0.171364, 0.165787]"
Brc1oc(C(=O)NN=C(C(C)C)C)cc1,"[-0.044918, 0.218501, -0.164121, 0.055707, 0.497313, -0.652759, -0.238459, -0.342701, 0.288772, 0.048852, -0.35371, -0.355343, -0.42525, -0.153622, -0.222387, 0.303299, 0.059237, 0.106676, 0.115515, 0.108418, 0.109365, 0.115324, 0.107538, 0.154013, 0.154228, 0.143229, 0.181874, 0.185408]"
O1C2C=C(C)CCC2(CO)C2(C)C3(OC3)C1CC2,"[-0.388102, 0.181142, -0.263493, 0.15947, -0.382814, -0.171103, -0.160263, 0.013995, 0.075432, -0.611116, 0.08433, -0.386702, 0.148062, -0.348352, -0.089682, 0.13044, -0.200679, -0.173366, 0.045646, 0.108424, 0.115257, 0.117269, 0.11582, 0.090207, 0.082246, 0.080109, 0.079605, 0.051514, 0.054225, 0.431202, 0.110281, 0.11411, 0.12189, 0.118881, 0.121591, 0.066554, 0.093602, 0.094472, 0.082128, 0.087771]"
S(=O)(=O)(CC(=O)c1oc2c(cc(OC)cc2)c1)C,"[1.293164, -0.715366, -0.707105, -0.468756, 0.492052, -0.539217, 0.077509, -0.186296, 0.19282, 0.029031, -0.248814, 0.248624, -0.248228, -0.134476, -0.199822, -0.172003, -0.196108, -0.560524, 0.20322, 0.243535, 0.152123, 0.103787, 0.115207, 0.104499, 0.135975, 0.154672, 0.178232, 0.2153, 0.216377, 0.220588]"
N#CC1(C#N)[C@H](c2ccccn2)O[C@@]23CCCC[C@@H]2[C@]1(C#N)C(=N)O3,"[-0.384707, 0.27181, 0.015746, 0.275989, -0.38288, 0.100239, 0.181211, -0.164495, -0.023472, -0.141543, 0.104699, -0.399454, -0.319521, 0.439595, -0.237269, -0.117647, -0.116478, -0.129709, -0.148263, -0.038373, 0.296544, -0.414823, 0.475613, -0.723462, -0.333906, 0.122158, 0.137421, 0.128401, 0.131102, 0.099852, 0.115317, 0.120612, 0.079297, 0.08528, 0.078299, 0.078302, 0.098354, 0.085066, 0.157164, 0.397933]"
S=c1n([C@@H](c2ccccc2)CC)c(C(=O)OC)c[nH]1,"[-0.730144, 0.363052, -0.075029, 0.076128, 0.057997, -0.142381, -0.095396, -0.111359, -0.095396, -0.142381, -0.125257, -0.319259, -0.090922, 0.580598, -0.608978, -0.210403, -0.130429, 0.014946, -0.247973, 0.088249, 0.109483, 0.107151, 0.106845, 0.107151, 0.109483, 0.081938, 0.081938, 0.105234, 0.105234, 0.105234, 0.117182, 0.117182, 0.117182, 0.176953, 0.396148]"
COC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1,"[-0.128602, -0.241454, 0.611788, -0.573374, -0.124766, -0.137624, -0.372558, 0.425317, -0.143969, 0.497963, -0.607965, -0.028064, -0.031307, -0.132737, 0.164703, -0.175656, -0.143433, 0.157111, -0.376738, -0.143433, -0.175656, 0.119135, 0.119135, 0.119135, 0.120514, 0.120514, 0.114233, 0.114233, 0.128056, 0.118372, 0.120234, 0.120234, 0.120234, 0.118372, 0.128056]"
CC1CCCC(C)N1C(=O)CSc1nnc(C(C)(C)C)n1N,"[-0.379769, 0.185273, -0.182964, -0.112313, -0.176663, 0.171486, -0.391597, -0.212986, 0.541776, -0.708538, -0.291257, -0.039028, 0.159243, -0.397166, -0.351583, 0.194962, 0.215705, -0.394148, -0.394265, -0.374541, 0.123891, -0.513286, 0.117403, 0.117403, 0.117403, 0.043879, 0.081005, 0.081005, 0.072728, 0.072728, 0.081005, 0.081005, 0.043879, 0.117403, 0.117403, 0.117403, 0.15757, 0.15757, 0.12029, 0.12029, 0.12029, 0.12029, 0.12029, 0.12029, 0.12029, 0.12029, 0.12029, 0.33419, 0.33419]"
CCCC(Sc1ccccc1)C1C(=O)CCC1=O,"[-0.326508, -0.065365, -0.178043, 0.047182, -0.211807, 0.072501, -0.13158, -0.088885, -0.093276, -0.088885, -0.13158, -0.286121, 0.538436, -0.537712, -0.266241, -0.266241, 0.538436, -0.537712, 0.100832, 0.100832, 0.100832, 0.067464, 0.067464, 0.085375, 0.085375, 0.086659, 0.116357, 0.11093, 0.105961, 0.11093, 0.116357, 0.181763, 0.144067, 0.144067, 0.144067, 0.144067]"
S=C1SC(C)(C)[C@H](N([O])[CH]c2cnccc2)N1CCC,"[-0.566426, 0.226991, -0.076911, 0.204721, -0.401458, -0.401458, 0.051897, 0.30493, -0.548685, -0.094904, 0.038639, 0.074667, -0.417286, 0.113511, -0.135265, -0.070347, -0.090583, -0.017737, -0.100022, -0.320213, 0.134075, 0.134075, 0.134075, 0.134075, 0.134075, 0.134075, 0.136326, 0.164193, 0.108306, 0.095009, 0.132784, 0.12117, 0.091758, 0.091758, 0.082492, 0.082492, 0.105068, 0.105068, 0.105068]"
s1c2c(nc1N)ccc1c2CC([NH+](CCC)CCC)CO1,"[-0.047074, -0.067872, 0.183719, -0.622434, 0.428533, -0.638933, -0.164472, -0.206301, 0.186942, -0.028462, -0.213698, 0.071403, -0.040131, -0.050874, -0.108138, -0.319803, -0.04538, -0.107298, -0.320202, -0.002222, -0.266298, 0.394231, 0.395872, 0.126565, 0.130875, 0.125259, 0.120543, 0.119835, 0.32945, 0.117747, 0.105536, 0.088045, 0.085383, 0.105335, 0.110815, 0.105866, 0.112235, 0.113583, 0.08384, 0.091665, 0.107157, 0.105217, 0.105021, 0.096392, 0.102525]"
FC(F)(F)c1ccnc(N2CCC3(CCN3c3cncnc3)C2)n1,"[-0.246824, 0.739436, -0.246824, -0.246824, 0.106778, -0.252728, 0.186729, -0.483884, 0.485967, -0.12707, -0.0137, -0.224047, 0.234771, -0.225544, -0.021617, -0.215753, 0.103556, 0.056503, -0.421797, 0.22537, -0.421797, 0.056503, -0.103319, -0.456969, 0.158516, 0.110508, 0.077668, 0.077668, 0.107573, 0.107573, 0.109956, 0.109956, 0.082559, 0.082559, 0.111089, 0.0895, 0.111089, 0.088436, 0.088436]"
Cc1ccc2c(c1)C(O)(C(C)C(=O)c1ccccc1)C(=O)N2,"[-0.373053, 0.13777, -0.142457, -0.197289, 0.186801, -0.088397, -0.166977, 0.201695, -0.609469, -0.134498, -0.348654, 0.464136, -0.495871, -0.042531, -0.106982, -0.096299, -0.078311, -0.096299, -0.106982, 0.507554, -0.614173, -0.408857, 0.116877, 0.116877, 0.116877, 0.111537, 0.134063, 0.126982, 0.39939, 0.134704, 0.120962, 0.120962, 0.120962, 0.122121, 0.116798, 0.114017, 0.116798, 0.122121, 0.397093]"
CN(CC(C)(C)C)C(=O)N1CCCC(CC(=O)[O-])C1,"[-0.208702, -0.215913, -0.072638, 0.250727, -0.385742, -0.385742, -0.385742, 0.581852, -0.717644, -0.160999, -0.029622, -0.14771, -0.151577, 0.038956, -0.315574, 0.746211, -0.839928, -0.854504, -0.052188, 0.102806, 0.102806, 0.102806, 0.06729, 0.06729, 0.106156, 0.106156, 0.106156, 0.106156, 0.106156, 0.106156, 0.106156, 0.106156, 0.106156, 0.081007, 0.081007, 0.079557, 0.079557, 0.079308, 0.079308, 0.054032, 0.110805, 0.110805, 0.076345, 0.076345]"
Cn1ccc(N)c1Cc1cccc(Br)c1,"[-0.218491, 0.053878, -0.133074, -0.38768, 0.149285, -0.715713, -0.029085, -0.207661, 0.137228, -0.16751, -0.065586, -0.165188, 0.122787, -0.155231, -0.199759, 0.115076, 0.115076, 0.115076, 0.127206, 0.147931, 0.333613, 0.333613, 0.110328, 0.110328, 0.11442, 0.114544, 0.12882, 0.115772]"
O=C([O-])C1(c2ccc(Br)cc2)COC1,"[-0.812658, 0.69416, -0.811619, -0.075404, 0.069808, -0.126094, -0.140225, 0.108904, -0.157374, -0.140225, -0.126094, 0.039702, -0.387256, 0.039702, 0.12376, 0.13324, 0.13324, 0.12376, 0.077668, 0.077668, 0.077668, 0.077668]"
O=C(Nc1cccc(-n2cc(C(F)(F)F)cn2)c1)C1CCOC1,"[-0.608561, 0.574762, -0.415675, 0.269955, -0.210199, -0.058858, -0.213661, 0.159273, 0.164858, -0.045434, -0.26385, 0.795876, -0.259846, -0.259846, -0.259846, 0.023025, -0.344191, -0.275017, -0.129679, -0.174934, 0.084779, -0.369424, 0.065266, 0.357167, 0.122619, 0.119439, 0.14666, 0.178438, 0.155064, 0.13905, 0.110257, 0.098989, 0.098989, 0.055796, 0.055796, 0.056481, 0.056481]"
Cc1nc(S(C)(=O)=O)n(C2CCCCC2)c1C,"[-0.377366, 0.190488, -0.515995, 0.020835, 1.168768, -0.545759, -0.657386, -0.657386, -0.038154, 0.1161, -0.186519, -0.115069, -0.121659, -0.115069, -0.186519, 0.127538, -0.384862, 0.130303, 0.130303, 0.130303, 0.210767, 0.210767, 0.210767, 0.071209, 0.085174, 0.085174, 0.07169, 0.07169, 0.068758, 0.068758, 0.07169, 0.07169, 0.085174, 0.085174, 0.139541, 0.139541, 0.139541]"
CC(C)c1nn(-c2ccccc2)c2c1C(c1ccoc1)CC(=O)N2,"[-0.352628, 0.08363, -0.352628, 0.15247, -0.44103, 0.052076, 0.152444, -0.176563, -0.078733, -0.106928, -0.078733, -0.176563, 0.222375, -0.21155, 0.062267, 0.004164, -0.262542, 0.020852, -0.151019, -0.033421, -0.312889, 0.647757, -0.676621, -0.411218, 0.103436, 0.103436, 0.103436, 0.055919, 0.103436, 0.103436, 0.103436, 0.134504, 0.115445, 0.111647, 0.115445, 0.134504, 0.080343, 0.1542, 0.129626, 0.134617, 0.139516, 0.139516, 0.359132]"
[S+]1(O)CC=C(c2ccc(-c3c(=O)on(CNC(=O)C)c3)cc2)CC1,"[0.695305, -0.548562, -0.2555, -0.153731, 0.055051, 0.060209, -0.137552, -0.132532, 0.089543, -0.167134, 0.561547, -0.602855, -0.232705, 0.061614, 0.069521, -0.445247, 0.67588, -0.746091, -0.492301, -0.026107, -0.133349, -0.137695, -0.141985, -0.259194, 0.502026, 0.185672, 0.193311, 0.129996, 0.114615, 0.122201, 0.101385, 0.12932, 0.354638, 0.155717, 0.163856, 0.168221, 0.197422, 0.114806, 0.119548, 0.11148, 0.121658, 0.18506, 0.172939]"
CC(C)(C)OC(=O)N1CCC2(CC1)N=C(C1CCC1)NC2=O,"[-0.431611, 0.45506, -0.431611, -0.431611, -0.35923, 0.690722, -0.687064, -0.22947, -0.005157, -0.196355, 0.160397, -0.196355, -0.005157, -0.621794, 0.409302, -0.061974, -0.152508, -0.131477, -0.152508, -0.437221, 0.553547, -0.606595, 0.125348, 0.125348, 0.125348, 0.125348, 0.125348, 0.125348, 0.125348, 0.125348, 0.125348, 0.079048, 0.079048, 0.111019, 0.111019, 0.111019, 0.111019, 0.079048, 0.079048, 0.091201, 0.088845, 0.088845, 0.078137, 0.078137, 0.088845, 0.088845, 0.377414]"
CC(=O)N1CCc2coc(Br)c2C(C)C1,"[-0.481554, 0.593761, -0.726668, -0.158204, -0.024859, -0.163442, -0.017343, -0.040675, -0.168813, 0.129221, -0.068739, -0.104015, 0.056789, -0.35386, -0.049323, 0.155768, 0.155768, 0.155768, 0.088402, 0.088402, 0.105909, 0.105909, 0.142027, 0.076463, 0.109837, 0.109837, 0.109837, 0.086898, 0.086898]"
CC(CNc1ccc2c(Cl)ccnc2c1F)[NH+]1CC[NH+](C)CC1,"[-0.412685, 0.143988, -0.061895, -0.366666, 0.132513, -0.168034, -0.123956, -0.037818, 0.15971, -0.097081, -0.22999, 0.146347, -0.457492, 0.128516, 0.092301, -0.134432, -0.046019, -0.081365, -0.081644, 0.043219, -0.250399, -0.081644, -0.081365, 0.142702, 0.142702, 0.142702, 0.104313, 0.097323, 0.097323, 0.305655, 0.142313, 0.115502, 0.151715, 0.10419, 0.334557, 0.151785, 0.151785, 0.149345, 0.149345, 0.339399, 0.146991, 0.146991, 0.146991, 0.149345, 0.149345, 0.151785, 0.151785]"
O=C1N(CCc2ncccc2)C(=O)C(CC)(CC)C(=O)N1,"[-0.621842, 0.687871, -0.249255, -0.003269, -0.233382, 0.283661, -0.462446, 0.108, -0.15755, -0.02409, -0.193209, 0.518114, -0.505639, -0.117291, -0.096868, -0.330041, -0.096868, -0.330041, 0.595971, -0.572061, -0.492086, 0.096491, 0.096491, 0.10448, 0.10448, 0.090166, 0.127564, 0.11806, 0.133565, 0.090984, 0.090984, 0.108996, 0.108996, 0.108996, 0.090984, 0.090984, 0.108996, 0.108996, 0.108996, 0.403111]"
O=C1N[C@@](OC)(C(=O)c2ccccc2)[C@H](O)[C@@]12OC(CO)=C(C)C2=O,"[-0.600142, 0.56039, -0.445523, 0.238737, -0.280648, -0.135262, 0.358991, -0.466943, -0.045016, -0.092829, -0.092975, -0.063375, -0.092975, -0.092829, 0.11221, -0.54648, -4.3e-05, -0.252247, 0.232111, 0.047551, -0.604431, -0.117004, -0.324644, 0.382686, -0.50537, 0.373681, 0.104358, 0.104358, 0.104358, 0.120095, 0.11886, 0.117753, 0.11886, 0.120095, 0.106945, 0.406108, 0.099947, 0.099947, 0.450768, 0.126642, 0.126642, 0.126642]"
Cc1cn(C)c(C2C([NH3+])CCC[NH+]2Cc2ccccc2)n1,"[-0.383188, 0.236788, -0.200207, 0.065932, -0.254579, 0.170685, -0.039388, 0.164853, -0.472974, -0.200476, -0.134128, -0.04331, -0.016709, -0.095829, 0.061214, -0.144325, -0.092889, -0.093919, -0.092889, -0.144325, -0.532879, 0.127347, 0.127347, 0.127347, 0.163, 0.139357, 0.139357, 0.139357, 0.150119, 0.097472, 0.404704, 0.404704, 0.404704, 0.114742, 0.114742, 0.100623, 0.100623, 0.111061, 0.111061, 0.314825, 0.128039, 0.128039, 0.129309, 0.112307, 0.110741, 0.112307, 0.129309]"
COc1ccc(F)c(C(C)(C)C(=O)[O-])c1Br,"[-0.120541, -0.29053, 0.18873, -0.169288, -0.210357, 0.241564, -0.142287, -0.070132, 0.089887, -0.362646, -0.362646, 0.672685, -0.833009, -0.818827, -0.025158, -0.058277, 0.101557, 0.101557, 0.101557, 0.152777, 0.150014, 0.110561, 0.110561, 0.110561, 0.110561, 0.110561, 0.110561]"
CC(C)OC1OC(=O)C2OC3(CCCCC3)OC12,"[-0.404765, 0.298584, -0.404765, -0.345057, 0.298767, -0.355156, 0.613756, -0.58113, -0.011819, -0.366678, 0.469501, -0.261151, -0.105133, -0.125838, -0.105133, -0.261151, -0.375425, 0.06104, 0.119924, 0.119924, 0.119924, 0.044428, 0.119924, 0.119924, 0.119924, 0.102952, 0.131793, 0.11141, 0.11141, 0.072917, 0.072917, 0.067659, 0.067659, 0.072917, 0.072917, 0.11141, 0.11141, 0.090207]"
CC1=C(S(=O)(=O)c2ccccc2)CCC(C#N)C1,"[-0.399404, 0.218877, -0.208591, 1.102449, -0.668701, -0.668701, -0.119273, -0.083669, -0.08108, -0.066254, -0.08108, -0.083669, -0.135448, -0.148943, 0.004878, 0.352017, -0.551263, -0.205088, 0.13674, 0.13674, 0.13674, 0.126662, 0.122178, 0.119759, 0.122178, 0.126662, 0.102984, 0.102984, 0.102166, 0.102166, 0.135266, 0.124859, 0.124859]"
N#CCCc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3o2)c1=O,"[-0.565504, 0.398956, -0.185422, -0.106939, -0.185963, 0.182124, 0.031428, -0.119872, -0.092363, -0.083373, -0.092363, -0.119872, -0.264493, -0.112749, 0.502693, -0.567797, 0.146953, -0.156513, -0.111224, -0.096227, -0.192786, 0.174239, -0.228016, 0.481795, -0.606646, 0.148469, 0.148469, 0.104039, 0.104039, 0.122829, 0.117127, 0.114517, 0.117127, 0.122829, 0.361867, 0.13181, 0.11369, 0.11396, 0.149159]"
CCC1CN(C)c2ccccc2CN1C(=O)C(C)[NH+](C)C,"[-0.322589, -0.140564, 0.089775, -0.084237, -0.138833, -0.230304, 0.13514, -0.212182, -0.083546, -0.144894, -0.132487, -0.022306, -0.051363, -0.159068, 0.464764, -0.619719, 0.044424, -0.392455, 0.060112, -0.248851, -0.248851, 0.105438, 0.105438, 0.105438, 0.07853, 0.07853, 0.084978, 0.091703, 0.091703, 0.108006, 0.108006, 0.108006, 0.114806, 0.108053, 0.104114, 0.112012, 0.095137, 0.095137, 0.093178, 0.144169, 0.144169, 0.144169, 0.338254, 0.146509, 0.146509, 0.146509, 0.146509, 0.146509, 0.146509]"
S(c1ncnc2[nH]cnc12)c1ncn(C)c1[N+]([O-])=O,"[-0.010755, 0.199216, -0.436241, 0.277568, -0.495758, 0.34199, -0.304141, 0.230696, -0.494897, 0.027346, 0.116537, -0.464229, 0.145717, 0.082579, -0.244401, 0.003746, 0.58607, -0.408428, -0.413022, 0.09987, 0.397911, 0.152737, 0.187792, 0.132821, 0.141257, 0.14802]"
[O-]C(=O)CCC(=C=CCc1c(OC)c(C)c2c(c1O)C(=O)OC2)C,"[-0.84218, 0.750715, -0.858931, -0.277437, -0.131115, 0.11812, -0.133638, -0.139716, -0.110584, -0.118546, 0.180298, -0.25922, -0.130415, -0.003238, -0.354978, 0.037917, -0.289779, 0.313537, -0.478633, 0.615147, -0.620482, -0.318401, 0.02517, -0.360496, 0.107942, 0.099472, 0.077119, 0.089027, 0.118565, 0.09275, 0.092918, 0.100269, 0.115494, 0.099547, 0.121114, 0.125546, 0.121528, 0.440847, 0.118383, 0.114484, 0.115381, 0.118553, 0.117945]"
CC([NH3+])Cc1sc2ccccc2c1C[NH+]1CCOCC1,"[-0.405036, 0.255954, -0.479193, -0.235971, 0.022965, 0.005358, 0.008369, -0.136167, -0.096308, -0.1028, -0.143539, 0.015005, -0.08016, -0.080905, 0.00725, -0.098349, 0.033275, -0.334723, 0.033275, -0.098349, 0.127971, 0.127971, 0.127971, 0.082382, 0.398078, 0.398078, 0.398078, 0.136276, 0.136276, 0.1275, 0.110745, 0.110607, 0.127547, 0.143437, 0.143437, 0.284472, 0.138418, 0.138418, 0.093888, 0.093888, 0.093888, 0.093888, 0.138418, 0.138418]"
O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccs1,"[-0.654196, 1.235791, -0.654196, -0.528265, -0.053908, 0.305539, -0.607366, -0.043546, -0.167699, -0.118231, -0.206303, 0.05554, -0.099946, -0.22355, -0.22355, -0.235598, -0.071924, -0.114311, -0.144513, 0.158538, 0.349674, 0.08069, 0.08069, 0.437526, 0.13683, 0.125175, 0.161109, 0.09201, 0.110032, 0.110032, 0.110032, 0.110032, 0.154297, 0.148104, 0.185462]"
Fc1cc(F)cc(Nc2nc(NC3CCCC3)nc(C=O)n2)c1,"[-0.160901, 0.351222, -0.401895, 0.351222, -0.160901, -0.370719, 0.310604, -0.381897, 0.596113, -0.66135, 0.600799, -0.418699, 0.198454, -0.183218, -0.112421, -0.112421, -0.183218, -0.587224, 0.387191, 0.32803, -0.426437, -0.537651, -0.370719, 0.181892, 0.160503, 0.364073, 0.350069, 0.044331, 0.08118, 0.08118, 0.064482, 0.064482, 0.064482, 0.064482, 0.08118, 0.08118, 0.102015, 0.160503]"
Cc1cc(C)c(C)c(COCCC[NH+]2CC[NH2+]CC2)c1C,"[-0.363513, 0.088934, -0.238859, 0.088934, -0.363513, 0.041351, -0.363903, -0.072669, 0.039555, -0.329429, 0.071468, -0.194363, -0.047889, -0.012136, -0.080348, -0.042581, -0.203623, -0.042581, -0.080348, 0.041351, -0.363903, 0.115863, 0.115863, 0.115863, 0.10761, 0.115863, 0.115863, 0.115863, 0.116526, 0.116526, 0.116526, 0.062344, 0.062344, 0.060899, 0.060899, 0.103048, 0.103048, 0.122262, 0.122262, 0.340075, 0.145197, 0.145197, 0.135128, 0.135128, 0.383823, 0.383823, 0.135128, 0.135128, 0.145197, 0.145197, 0.116526, 0.116526, 0.116526]"
CC(C)C(OC(=O)c1occc1Br)c1nccn1C,"[-0.361561, 0.06586, -0.361561, 0.100451, -0.293602, 0.58706, -0.573591, -0.017431, -0.120163, 0.089349, -0.244939, 0.039071, -0.021955, 0.224556, -0.552902, -0.035319, -0.130911, 0.042309, -0.236437, 0.111755, 0.111755, 0.111755, 0.064795, 0.111755, 0.111755, 0.111755, 0.086896, 0.154215, 0.183036, 0.125467, 0.156612, 0.120054, 0.120054, 0.120054]"
O=C1NC(c2ccccc2)C1[NH+](Cc1ccccc1)Cc1ccccc1,"[-0.608435, 0.542829, -0.409351, 0.082484, 0.0478, -0.139623, -0.093531, -0.103491, -0.094287, -0.149826, -0.091096, 0.002355, -0.090169, 0.063038, -0.158685, -0.088825, -0.098044, -0.085417, -0.129552, -0.109658, 0.073184, -0.1475, -0.08564, -0.092111, -0.082089, -0.144288, 0.382834, 0.109361, 0.113788, 0.108641, 0.108125, 0.108425, 0.118908, 0.155086, 0.302538, 0.145163, 0.124604, 0.132484, 0.108146, 0.105401, 0.108025, 0.10369, 0.150524, 0.130474, 0.124119, 0.106846, 0.107651, 0.10693, 0.128165]"
O=C([O-])C(O)Cc1c(F)cccc1Br,"[-0.817341, 0.664233, -0.800518, 0.122303, -0.611624, -0.209081, -0.045736, 0.257007, -0.152208, -0.237375, -0.050608, -0.171471, 0.076882, -0.114832, 0.072078, 0.403889, 0.105891, 0.105891, 0.149799, 0.124049, 0.128772]"
CC1(C)CN(C(=O)C2(c3ccccc3)CCC2)C(C)(C)C[NH2+]1,"[-0.426744, 0.329039, -0.428674, -0.109059, -0.346932, 0.557906, -0.516458, -0.01074, 0.060796, -0.150266, -0.089176, -0.109902, -0.091154, -0.140978, -0.165199, -0.12393, -0.17499, 0.295961, -0.4106, -0.430015, -0.07709, -0.257974, 0.140017, 0.135452, 0.136802, 0.14445, 0.120679, 0.141991, 0.118149, 0.081053, 0.10834, 0.10713, 0.105879, 0.106956, 0.109133, 0.091521, 0.086996, 0.079424, 0.080675, 0.092299, 0.078563, 0.119825, 0.132381, 0.125034, 0.130627, 0.131082, 0.126099, 0.114921, 0.132075, 0.388183, 0.35044]"
Clc1ccc(S(=O)(=O)N=[S+](O)(C)C)cc1,"[-0.124825, 0.181242, -0.149923, -0.050454, -0.129364, 1.248468, -0.583874, -0.647742, -0.789329, 1.3278, -0.549376, -0.621102, -0.60298, -0.060269, -0.148281, 0.154683, 0.140663, 0.547688, 0.264164, 0.279359, 0.256429, 0.257157, 0.253312, 0.250577, 0.142539, 0.153436]"
Nc1c(O)nc2ccc(Br)cn2c1=O,"[-0.666511, -0.060876, 0.428804, -0.503183, -0.582978, 0.360425, -0.167132, -0.081768, 0.058849, -0.094005, -0.018984, -0.074283, 0.429612, -0.639377, 0.342836, 0.33866, 0.473693, 0.158788, 0.151208, 0.146222]"
Cn1cc(COC(=O)c2nnn(-c3ccc(F)cc3)c2C2CC2)cn1,"[-0.265618, 0.242193, -0.130283, -0.053646, 0.055988, -0.294237, 0.607978, -0.594583, -0.08699, -0.266105, -0.163458, 0.077117, 0.105262, -0.123228, -0.213135, 0.310866, -0.16254, -0.213135, -0.123228, 0.142343, -0.063958, -0.210527, -0.210527, -0.039748, -0.441125, 0.13271, 0.13271, 0.13271, 0.163471, 0.093163, 0.093163, 0.154622, 0.160412, 0.160412, 0.154622, 0.111702, 0.120957, 0.120957, 0.120957, 0.120957, 0.140795]"
Ic1cccnc1NCCOCC1CCCO1,"[-0.079096, -0.09693, -0.053452, -0.182149, 0.11104, -0.45474, 0.364992, -0.417757, -0.001497, 0.04205, -0.313653, -0.019556, 0.179735, -0.183977, -0.145377, 0.076566, -0.388331, 0.132605, 0.128196, 0.090123, 0.310542, 0.066702, 0.066702, 0.067235, 0.067235, 0.067645, 0.067645, 0.045566, 0.088521, 0.088521, 0.082525, 0.082525, 0.054924, 0.054924]"
S(=O)(=O)(c1ncnc2n([C@H]3[C@H]4C[C@@H](C3)CC4)cnc12)C,"[1.201636, -0.665918, -0.665941, 0.044816, -0.409889, 0.275896, -0.421992, 0.284679, -0.082337, 0.102534, -0.034746, -0.208576, 0.02937, -0.216206, -0.160565, -0.154161, 0.181188, -0.435031, 0.072115, -0.546493, 0.112479, 0.067834, 0.075578, 0.097147, 0.086586, 0.063345, 0.095614, 0.100995, 0.073322, 0.07478, 0.075213, 0.081123, 0.15997, 0.208382, 0.203402, 0.233852]"
CC(=O)c1c2c3c(c(O)ccc3[nH]c1=O)C(=O)c1ccccc1-2,"[-0.494866, 0.574263, -0.552084, -0.231915, 0.075507, -0.046634, -0.197983, 0.347589, -0.51169, -0.204998, -0.124737, 0.200017, -0.349507, 0.552574, -0.701095, 0.448249, -0.573165, -0.067134, -0.084257, -0.080634, -0.063573, -0.11661, 0.041104, 0.168878, 0.168878, 0.168878, 0.468523, 0.168266, 0.15423, 0.379766, 0.118915, 0.123746, 0.123409, 0.118088]"
CNc1ncccc1C[NH2+]C1CCC(=O)NC1c1ccccc1F,"[-0.18252, -0.398578, 0.341448, -0.478352, 0.118579, -0.159421, -0.059993, -0.057244, -0.042276, -0.225519, 0.096917, -0.163108, -0.262247, 0.615212, -0.739429, -0.41277, 0.087506, -0.093717, -0.1233, -0.111244, -0.057953, -0.226754, 0.254956, -0.152775, 0.102963, 0.102963, 0.102963, 0.31464, 0.095274, 0.127499, 0.114985, 0.117348, 0.117348, 0.322914, 0.322914, 0.108984, 0.110167, 0.110167, 0.136581, 0.136581, 0.360633, 0.099513, 0.138324, 0.116557, 0.119267, 0.153994]"
o1c(-c2nn3c(N4CC[NH+](C)CC4)nc4c(n(C)nc4)c3n2)ccc1,"[-0.157119, 0.11862, 0.277493, -0.331623, 0.036538, 0.411761, -0.180524, -0.053533, -0.070103, 0.044684, -0.244512, -0.069787, -0.043967, -0.498657, 0.151124, -0.072024, 0.229008, -0.258029, -0.352908, -0.09142, 0.282164, -0.516893, -0.184346, -0.198704, 0.051838, 0.085283, 0.113327, 0.12831, 0.135644, 0.338643, 0.142283, 0.147189, 0.139873, 0.124687, 0.134953, 0.10204, 0.107217, 0.144499, 0.130168, 0.130285, 0.157748, 0.16152, 0.158052, 0.1392]"
CC1CSc2nnc(CC3CCCCC3)n2N1,"[-0.380046, 0.190507, -0.202445, -0.03938, 0.186851, -0.436468, -0.391565, 0.275899, -0.246747, 0.055444, -0.161188, -0.118108, -0.121568, -0.118108, -0.161188, 0.04704, -0.349294, 0.126436, 0.126436, 0.126436, 0.056511, 0.138585, 0.138585, 0.119151, 0.119151, 0.041096, 0.071678, 0.071678, 0.065043, 0.065043, 0.060992, 0.060992, 0.065043, 0.065043, 0.071678, 0.071678, 0.309109]"
O=c1n([C@@H]2O[C@H]([C@H](O)CNC(=O)CC)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.678431, 0.670445, -0.218084, 0.30692, -0.338192, 0.05622, 0.161177, -0.623242, -0.038286, -0.431024, 0.581319, -0.636892, -0.215622, -0.302761, 0.225018, -0.658411, -0.284457, 0.016695, -0.057423, -0.342466, 0.575431, -0.650282, -0.476511, 0.068169, 0.066347, 0.056011, 0.43774, 0.091193, 0.091193, 0.287217, 0.120202, 0.120202, 0.104837, 0.104837, 0.104837, 0.072396, 0.451694, 0.13291, 0.13291, 0.147124, 0.122737, 0.122737, 0.122737, 0.400827]"
CCc1c(C)sc2ncn3nc(CC#N)nc3c12,"[-0.326248, -0.093712, 0.015949, 0.056439, -0.361931, 0.02037, 0.14551, -0.404473, 0.175679, 0.115533, -0.428096, 0.387899, -0.269873, 0.400468, -0.541878, -0.529509, 0.303274, -0.122619, 0.104665, 0.104665, 0.104665, 0.081223, 0.081223, 0.137596, 0.137596, 0.137596, 0.159791, 0.204098, 0.204098]"
O=C(NC1C2C[NH2+]CC12)c1cc(F)c(F)c(O)c1F,"[-0.667909, 0.57636, -0.397396, 0.078141, -0.123111, -0.013353, -0.20811, -0.013353, -0.123111, -0.14367, -0.241809, 0.190553, -0.132151, 0.064054, -0.105713, 0.12688, -0.480339, 0.164635, -0.123676, 0.352252, 0.092004, 0.134972, 0.111324, 0.111324, 0.381227, 0.381227, 0.111324, 0.111324, 0.134972, 0.183211, 0.467916]"
CC(C)(C(=O)[O-])n1cnc2cc(Br)cnc12,"[-0.392971, 0.188058, -0.392971, 0.654051, -0.789363, -0.789242, -0.088216, 0.169453, -0.526085, 0.137033, -0.149928, 0.051474, -0.124681, 0.042196, -0.366889, 0.237489, 0.121684, 0.121684, 0.121684, 0.121684, 0.121684, 0.121684, 0.138512, 0.161573, 0.110405]"
COc1ccccc1-n1cc(C[NH+]2CC3CCC(C2)C3OC)cn1,"[-0.130077, -0.218189, 0.201119, -0.228455, -0.065099, -0.122254, -0.15048, 0.022044, 0.149729, -0.110828, -0.044203, -0.075494, 0.004217, -0.078157, -0.060911, -0.168814, -0.166871, -0.056101, -0.081043, 0.123831, -0.299841, -0.134158, -0.054474, -0.385939, 0.116576, 0.105331, 0.106644, 0.136062, 0.115757, 0.113362, 0.137396, 0.179671, 0.135934, 0.151794, 0.280463, 0.127132, 0.130315, 0.0918, 0.095159, 0.089144, 0.087568, 0.089122, 0.095369, 0.131271, 0.111788, 0.052881, 0.090291, 0.088675, 0.106412, 0.164534]"
CC(C[NH3+])(CCc1ccc2c(c1)OCO2)[NH2+]C1CC1,"[-0.460133, 0.281238, -0.065976, -0.430972, -0.219919, -0.166006, 0.104004, -0.177322, -0.202208, 0.147536, 0.165371, -0.265675, -0.28225, 0.229078, -0.284404, -0.288753, 0.111066, -0.254966, -0.254966, 0.155185, 0.155185, 0.155185, 0.1416, 0.1416, 0.398763, 0.398763, 0.398763, 0.100472, 0.100472, 0.094546, 0.094546, 0.115594, 0.140875, 0.151978, 0.086255, 0.086255, 0.361457, 0.361457, 0.126591, 0.137428, 0.137428, 0.137428, 0.137428]"
COc1cc(C(=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1OC,"[-0.133801, -0.197849, 0.175476, -0.221937, -0.020757, 0.721567, -0.815169, -0.815931, -0.139748, -0.190351, 1.169655, -0.632042, -0.62281, -0.300304, -0.057452, 0.04786, -0.350237, 0.046487, -0.062691, 0.149917, -0.224898, -0.133789, 0.109328, 0.108797, 0.117037, 0.153387, 0.13658, 0.105689, 0.080527, 0.066006, 0.088604, 0.066542, 0.091581, 0.098322, 0.077945, 0.096831, 0.098579, 0.11305]"
CCn1ncc(C2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c1C,"[-0.352156, 0.001721, 0.124807, -0.459039, -0.055661, -0.104587, 0.089689, -0.310611, 0.65354, -0.648662, -0.409847, 0.270884, -0.290668, 0.513256, -0.701159, -0.372897, -0.05355, 0.202164, -0.391628, -0.391628, 0.128738, -0.384272, 0.115467, 0.115467, 0.115467, 0.091883, 0.091883, 0.133179, 0.072508, 0.14513, 0.14513, 0.365725, 0.353048, 0.058762, 0.122061, 0.122061, 0.122061, 0.122061, 0.122061, 0.122061, 0.135185, 0.135185, 0.135185]"
CS(=O)(=O)NC(CC(=O)[O-])c1c(F)cccc1Cl,"[-0.567833, 1.340639, -0.690619, -0.690619, -0.598373, 0.207434, -0.354959, 0.746641, -0.870372, -0.796185, -0.128787, 0.278244, -0.140448, -0.242326, -0.035734, -0.190505, 0.137153, -0.109323, 0.218236, 0.218236, 0.218236, 0.351233, 0.045953, 0.120343, 0.120343, 0.150991, 0.125815, 0.136586]"
CCN1c2ccccc2NC1[NH2+]Cc1c[nH]c2ccccc12,"[-0.360023, 0.028293, -0.254773, 0.091732, -0.187764, -0.129131, -0.122524, -0.199702, 0.156659, -0.460791, 0.341592, -0.280757, -0.01868, -0.101827, -0.039283, -0.277182, 0.15964, -0.201309, -0.120426, -0.139978, -0.146226, -0.040439, 0.11297, 0.11297, 0.11297, 0.078232, 0.078232, 0.125932, 0.104692, 0.105294, 0.126002, 0.353952, 0.109463, 0.352038, 0.352038, 0.114738, 0.114738, 0.137267, 0.363753, 0.127967, 0.103593, 0.101214, 0.114842]"
CCC(=O)OCc1ccc2ncc(Br)n2c1,"[-0.305565, -0.240918, 0.666983, -0.613799, -0.314282, 0.037535, 0.016936, -0.106158, -0.183347, 0.304011, -0.5465, -0.027475, 0.040944, -0.054968, 0.02249, -0.04834, 0.112145, 0.103445, 0.105062, 0.132517, 0.13221, 0.09091, 0.096497, 0.133123, 0.153388, 0.153175, 0.139984]"
O=C(N1c2c(cccc2)[C@]2(C[N@@H+](CC=C)CC2)C1)C,"[-0.686512, 0.614931, -0.159969, 0.13935, -0.042364, -0.124774, -0.118223, -0.084538, -0.193044, 0.104596, -0.090766, 0.000307, -0.053587, -0.071181, -0.296987, -0.033917, -0.192546, -0.07166, -0.483007, 0.118492, 0.109415, 0.112037, 0.12528, 0.135568, 0.124486, 0.33549, 0.121472, 0.127158, 0.111045, 0.146312, 0.140633, 0.119333, 0.11727, 0.107059, 0.113019, 0.0956, 0.096057, 0.171659, 0.154617, 0.161888]"
CC1CCCCC1[NH2+]C1CN(C(=O)OC(C)(C)C)C1,"[-0.373073, 0.021417, -0.156454, -0.12855, -0.116226, -0.197311, 0.117543, -0.256976, 0.123479, -0.077821, -0.263161, 0.706738, -0.669452, -0.355454, 0.458132, -0.432897, -0.432897, -0.432897, -0.077821, 0.113925, 0.113925, 0.113925, 0.064149, 0.076363, 0.076363, 0.073192, 0.073192, 0.075244, 0.075244, 0.095234, 0.095234, 0.089288, 0.353619, 0.353619, 0.11025, 0.112429, 0.112429, 0.1268, 0.1268, 0.1268, 0.1268, 0.1268, 0.1268, 0.1268, 0.1268, 0.1268, 0.112429, 0.112429]"
COC(=O)CC(C)c1c(C)n(C)c(=O)n(C)c1=O,"[-0.12878, -0.269205, 0.670248, -0.61377, -0.345555, 0.115765, -0.37587, -0.250076, 0.276758, -0.41092, -0.116207, -0.218712, 0.591706, -0.66229, -0.167222, -0.203412, 0.504842, -0.629753, 0.112172, 0.112172, 0.112172, 0.139527, 0.139527, 0.052687, 0.115614, 0.115614, 0.115614, 0.153705, 0.153705, 0.153705, 0.128374, 0.128374, 0.128374, 0.123705, 0.123705, 0.123705]"
Cc1nn2c(Cl)c3c(nc2c1C(=O)[O-])CCC3,"[-0.382351, 0.303122, -0.454821, 0.092174, 0.183177, -0.038403, -0.090675, 0.29631, -0.483955, 0.301508, -0.324257, 0.731308, -0.854184, -0.81026, -0.203703, -0.104025, -0.142352, 0.131449, 0.135869, 0.138343, 0.111723, 0.111421, 0.082334, 0.080065, 0.094937, 0.095245]"
O=C([O-])C1(c2ccoc2Br)CCCCC1,"[-0.835862, 0.680046, -0.819535, 0.006457, -0.025604, -0.250023, 0.032931, -0.168758, 0.122797, -0.060013, -0.153541, -0.121012, -0.120973, -0.121012, -0.153541, 0.153144, 0.132915, 0.074761, 0.074761, 0.068464, 0.068464, 0.06434, 0.06434, 0.068464, 0.068464, 0.074761, 0.074761]"
O=C1NC(CCSc2ncccn2)Oc2ccccc21,"[-0.702164, 0.588644, -0.476501, 0.339124, -0.202547, -0.127479, -0.105433, 0.36659, -0.441956, 0.1671, -0.209028, 0.1671, -0.441956, -0.297285, 0.263788, -0.213768, -0.045405, -0.128995, -0.064397, -0.184679, 0.38376, 0.047221, 0.118376, 0.118376, 0.103444, 0.103444, 0.116633, 0.14653, 0.116633, 0.145942, 0.117588, 0.114336, 0.116965]"
O[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1cnc(Cl)n1)(C3)C2,"[-0.679369, 0.380352, -0.261311, 0.056907, -0.198953, 0.056907, -0.261311, -0.239164, 0.22358, 0.114673, 0.127961, -0.541886, 0.363147, -0.065322, -0.412645, -0.239164, -0.320333, 0.440541, 0.094728, 0.094728, 0.063445, 0.082119, 0.082119, 0.063445, 0.094728, 0.094728, 0.095797, 0.095797, 0.176734, 0.095797, 0.095797, 0.112715, 0.112715]"
C[C@H](c1ccccc1)n1c(=C(C#N)C#N)sc(=Cc2ccco2)c1=O,"[-0.389837, 0.153159, 0.032873, -0.119842, -0.099855, -0.100832, -0.094211, -0.144844, -0.16208, 0.169257, -0.162988, 0.327321, -0.490813, 0.32104, -0.488122, 0.050604, -0.119194, -0.114341, 0.194736, -0.183365, -0.197376, 0.083064, -0.148694, 0.501477, -0.493259, 0.136062, 0.128306, 0.129098, 0.076023, 0.11212, 0.109262, 0.108356, 0.106496, 0.114344, 0.169827, 0.178742, 0.161888, 0.145597]"
O=C([O-])C1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,"[-0.82569, 0.721321, -0.829866, -0.137665, -0.031878, -0.134353, 0.295285, -0.498159, 0.202374, -0.222437, 0.789307, -0.26251, -0.26251, -0.26251, -0.088094, -0.11128, -0.108119, -0.020278, -0.034754, -0.031878, 0.116188, 0.090831, 0.090831, 0.123329, 0.11878, 0.132071, 0.090831, 0.090831]"
Cc1cn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)[nH]c1=O,"[-0.348008, -0.051554, 0.023275, -0.241879, 0.581883, -0.470279, -0.267522, 0.212837, -0.09881, 0.076583, -0.087881, 0.135643, -0.078413, 0.076583, -0.087881, 0.212837, -0.09881, 0.697566, -0.637737, -0.468509, 0.573604, -0.61327, 0.130186, 0.130186, 0.130186, 0.160195, 0.408989]"
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCc2ncsc2C1,"[-0.644211, 1.155016, -0.644211, -0.133695, -0.078236, -0.143492, 0.098607, 0.071583, -0.125793, -0.165257, -0.120275, -0.123028, -0.171525, -0.32104, -0.008349, -0.195104, 0.178278, -0.428581, 0.02764, 0.059, -0.072642, -0.013584, 0.125588, 0.130206, 0.125628, 0.090354, 0.090354, 0.074243, 0.074243, 0.074243, 0.074243, 0.093026, 0.093026, 0.083668, 0.083668, 0.113005, 0.113005, 0.166259, 0.09707, 0.09707]"
O=C(OC)C1C(O)(C)ON(c2ccccc2)C1C(C)C,"[-0.617785, 0.637901, -0.214772, -0.133296, -0.28616, 0.549895, -0.665544, -0.485586, -0.316242, -0.024323, 0.132424, -0.195879, -0.082178, -0.137594, -0.082605, -0.193954, 0.05167, 0.063933, -0.359075, -0.363075, 0.113694, 0.125209, 0.113461, 0.134998, 0.46591, 0.13766, 0.145553, 0.144769, 0.119121, 0.108188, 0.104465, 0.109111, 0.116829, 0.093855, 0.05628, 0.106087, 0.111406, 0.089127, 0.0972, 0.114222, 0.115101]"
CN1CCNc2cc(C(=O)[O-])cc(S(N)(=O)=O)c21,"[-0.224011, -0.170351, -0.060687, -0.004579, -0.431472, 0.162324, -0.174719, -0.046269, 0.693714, -0.821849, -0.818215, -0.13044, -0.18798, 1.30608, -0.80491, -0.686261, -0.686261, 0.099139, 0.099278, 0.099278, 0.099278, 0.087044, 0.087044, 0.069807, 0.069807, 0.345235, 0.12889, 0.102873, 0.399106, 0.399106]"
[O-][N+](=O)c1c(OCc2ccncc2)nc(N)nc1N,"[-0.501774, 0.639263, -0.514595, -0.266379, 0.465111, -0.219902, 0.021489, 0.126265, -0.186439, 0.110174, -0.436639, 0.110174, -0.186439, -0.60889, 0.652679, -0.642504, -0.665225, 0.499939, -0.615127, 0.09647, 0.09647, 0.138556, 0.095622, 0.095622, 0.138556, 0.397076, 0.397076, 0.381685, 0.381685]"
[NH3+]C(CCC(=O)[O-])c1sccc1Br,"[-0.469855, 0.181517, -0.168112, -0.280025, 0.755775, -0.869278, -0.819796, -0.106539, 0.10123, -0.16596, -0.161089, 0.048549, -0.087582, 0.39787, 0.39787, 0.39787, 0.104328, 0.096079, 0.096079, 0.110506, 0.110506, 0.180092, 0.149964]"
CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)s1,"[-0.214237, -0.239449, -0.214237, 1.14949, -0.611277, -0.611277, -0.211017, -0.046261, -0.183589, 1.161893, -0.62458, -0.62458, -0.231887, -0.216585, -0.216585, 0.079056, 0.028941, 0.228945, 0.117155, 0.117155, 0.117155, 0.117155, 0.117155, 0.117155, 0.18926, 0.117507, 0.117507, 0.117507, 0.117507, 0.117507, 0.117507]"
O=c1n(Cc2cccnc2)nc(-c2ccco2)n1C1CC1,"[-0.637573, 0.541116, -0.026906, -0.074262, 0.030258, -0.074386, -0.134833, 0.103938, -0.420019, 0.061284, -0.401681, 0.233644, 0.112706, -0.188506, -0.198205, 0.038555, -0.148119, -0.170794, 0.11318, -0.250943, -0.250943, 0.118183, 0.118183, 0.125491, 0.131614, 0.094399, 0.094082, 0.166941, 0.156168, 0.145225, 0.098217, 0.123496, 0.123496, 0.123496, 0.123496]"
NS(=O)(=O)c1cc(-c2nc(CCCc3ccccc3)no2)co1,"[-0.813271, 1.260767, -0.657557, -0.646829, -0.01527, -0.151574, -0.090834, 0.410691, -0.53414, 0.385354, -0.205643, -0.10847, -0.169584, 0.10965, -0.167331, -0.096834, -0.120001, -0.094522, -0.16704, -0.337115, -0.089445, 0.090513, -0.110197, 0.421079, 0.421079, 0.194002, 0.120831, 0.120831, 0.079072, 0.079072, 0.086988, 0.086988, 0.1123, 0.10276, 0.103174, 0.10276, 0.1123, 0.175446]"
S1C(COP([O-])(=O)C(=O)O)OC(n2c(=O)nc(N)cc2)C1,"[-0.086624, 0.161982, 0.045632, -0.42322, 1.143634, -0.801114, -0.793419, 0.407543, -0.509499, -0.486545, -0.324924, 0.310044, -0.173594, 0.631472, -0.574004, -0.579922, 0.515644, -0.641596, -0.385803, 0.123028, -0.251188, 0.056549, 0.066319, 0.060787, 0.350129, 0.056022, 0.328817, 0.320252, 0.122946, 0.114169, 0.115298, 0.101185]"
CC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O,"[-0.360629, -0.016312, -0.360629, 0.609849, -0.59792, -0.312227, 0.131307, -0.032913, -0.163031, -0.119244, -0.198057, 0.070544, 0.055263, -0.375261, -0.375261, 0.427667, -0.476354, 0.1331, 0.1331, 0.1331, 0.1331, 0.1331, 0.1331, 0.09979, 0.141182, 0.131431, 0.165446, 0.126127, 0.126127, 0.126127, 0.126127, 0.126127, 0.126127]"
CCc1sc(Br)cc1S(C)(=O)=O,"[-0.321719, -0.118611, 0.073821, 0.105138, 0.006969, -0.0367, -0.162407, -0.193551, 1.230805, -0.555917, -0.682534, -0.682534, 0.110686, 0.110686, 0.110686, 0.104949, 0.104949, 0.161442, 0.211281, 0.211281, 0.211281]"
N#Cc1nnn(-c2nccs2)c1Cc1ccc(F)cc1,"[-0.450008, 0.314889, 0.01531, -0.217861, -0.110694, 0.076181, 0.214054, -0.425008, 0.064275, -0.211072, 0.134007, 0.14853, -0.241915, 0.077394, -0.12034, -0.221091, 0.294375, -0.171024, -0.221091, -0.12034, 0.141884, 0.200153, 0.146714, 0.146714, 0.119246, 0.148736, 0.148736, 0.119246]"
Fc1cc(F)c(F)c(I)c1,"[-0.156861, 0.331368, -0.336775, 0.229421, -0.12886, 0.119997, -0.125023, -0.016929, -0.030998, -0.259934, 0.20095, 0.173644]"
O=C([O-])c1cc2nc(C3CC3)c(Cl)c(C(F)F)n2n1,"[-0.811191, 0.688517, -0.79326, 0.07376, -0.321079, 0.292877, -0.429618, 0.2475, -0.06746, -0.222292, -0.222292, -0.013342, -0.015794, 0.017131, 0.397774, -0.209178, -0.209178, 0.144794, -0.386111, 0.175198, 0.102373, 0.119319, 0.119319, 0.119319, 0.119319, 0.083594]"
Nc1nnc(SCc2ccccc2)n1CCOc1ccccc1,"[-0.696326, 0.5034, -0.52507, -0.407459, 0.214587, -0.071657, -0.173243, 0.103774, -0.14752, -0.092376, -0.102863, -0.092376, -0.14752, -0.130798, -0.055426, 0.045267, -0.270029, 0.267678, -0.240231, -0.070811, -0.147235, -0.070811, -0.240231, 0.385177, 0.385177, 0.120761, 0.120761, 0.115545, 0.109164, 0.107368, 0.109164, 0.115545, 0.12121, 0.12121, 0.074927, 0.074927, 0.132168, 0.107942, 0.106114, 0.107942, 0.132168]"
N#Cc1cnn(C(=O)c2cc(-c3cccc(Cl)c3)no2)c1N,"[-0.580128, 0.37074, -0.235361, 0.051607, -0.345978, -0.028239, 0.474223, -0.491924, 0.104283, -0.228233, 0.183415, 0.060166, -0.134389, -0.06369, -0.150338, 0.15901, -0.137792, -0.186351, -0.25021, -0.05688, 0.394026, -0.600002, 0.169523, 0.202847, 0.138637, 0.123162, 0.138451, 0.133053, 0.393187, 0.393187]"
CSc1ccc(-n2ccn(C)c2=O)cc1Cl,"[-0.34373, -0.124649, -0.02042, -0.084794, -0.187285, 0.224449, -0.114521, -0.141571, -0.111252, -0.056027, -0.204745, 0.550928, -0.680701, -0.255198, 0.140534, -0.120809, 0.13978, 0.13978, 0.13978, 0.12105, 0.12667, 0.170147, 0.16691, 0.120083, 0.120083, 0.120083, 0.165428]"
O(c1c(OC)cc2c(c1)C(C#N)=C(N)C21CCCC1)C,"[-0.245896, 0.152346, 0.131565, -0.251707, -0.125295, -0.248465, -0.012554, 0.047846, -0.283123, -0.244025, 0.384023, -0.664121, 0.289677, -0.580819, 0.062854, -0.160934, -0.111112, -0.11365, -0.159638, -0.122772, 0.10276, 0.113199, 0.102625, 0.117219, 0.128315, 0.384719, 0.377432, 0.083465, 0.08399, 0.071951, 0.064679, 0.065555, 0.072255, 0.083955, 0.083082, 0.112264, 0.104627, 0.103707]"
S1(=O)(=O)C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](CCO)[C@@H]12,"[1.058196, -0.602535, -0.627191, 0.084831, -0.390836, -0.383248, -0.056035, 0.696409, -0.819274, -0.787935, -0.215856, 0.529649, -0.544932, -0.094065, -0.185789, 0.138803, -0.648793, -0.099672, 0.128718, 0.146392, 0.134425, 0.135837, 0.127975, 0.144627, 0.106472, 0.135252, 0.0931, 0.102623, 0.047504, 0.048432, 0.444941, 0.151975]"
COC(=O)c1ncsc1-c1ccc(Br)o1,"[-0.124795, -0.233802, 0.595425, -0.591319, 0.024229, -0.374387, 0.029081, 0.130747, -0.079059, 0.183947, -0.190278, -0.222974, 0.207232, -0.051509, -0.181708, 0.114952, 0.114952, 0.114952, 0.181037, 0.173807, 0.17947]"
Cc1ccccc1-n1c(N)cc(=O)nc1SCC(N)=O,"[-0.374804, 0.10123, -0.143186, -0.081858, -0.088872, -0.15594, 0.080893, -0.177613, 0.477077, -0.638787, -0.497345, 0.614351, -0.749566, -0.570285, 0.338227, -0.041451, -0.291372, 0.670844, -0.672066, -0.719677, 0.124558, 0.124558, 0.124558, 0.121735, 0.116265, 0.118303, 0.138299, 0.38925, 0.38925, 0.181587, 0.162692, 0.162692, 0.383226, 0.383226]"
COc1ccc(C=C(C)C[N@@H+](C)[C@@H](C)CC#N)cc1,"[-0.130712, -0.253567, 0.260501, -0.231158, -0.114757, 0.077243, -0.201235, 0.109373, -0.382309, -0.110989, -0.000995, -0.244499, 0.173023, -0.413554, -0.257726, 0.403035, -0.55386, -0.114757, -0.231158, 0.106244, 0.106244, 0.106244, 0.129321, 0.114951, 0.113611, 0.12739, 0.12739, 0.12739, 0.133191, 0.133191, 0.30995, 0.146676, 0.146676, 0.146676, 0.120683, 0.138565, 0.138565, 0.138565, 0.181152, 0.181152, 0.114951, 0.129321]"
Cc1cccc(Cl)c1NS(=O)(=O)c1cccnc1,"[-0.376226, 0.104083, -0.155646, -0.063992, -0.167754, 0.085643, -0.122623, 0.100735, -0.555828, 1.189567, -0.617349, -0.617349, -0.165733, -0.017598, -0.122116, 0.129173, -0.384927, 0.117494, 0.128707, 0.128707, 0.128707, 0.117631, 0.115469, 0.132967, 0.379033, 0.138518, 0.145705, 0.108132, 0.116868]"
CC(c1ccccc1)n1c(NC(=O)C2CCC(=O)N2)nc2ccccc12,"[-0.386201, 0.14499, 0.03694, -0.140184, -0.09197, -0.106729, -0.09197, -0.140184, -0.15708, 0.458902, -0.488432, 0.561884, -0.603566, 0.047128, -0.144723, -0.275059, 0.6159, -0.721658, -0.430527, -0.617339, 0.169002, -0.165378, -0.11189, -0.101961, -0.168354, 0.0951, 0.125197, 0.125197, 0.125197, 0.077794, 0.115452, 0.107845, 0.107819, 0.107845, 0.115452, 0.38494, 0.109172, 0.101846, 0.101846, 0.134153, 0.134153, 0.383048, 0.125442, 0.106097, 0.111274, 0.113589]"
O=C1C2=C(C(=O)C=C1)[C@@H](CCC)O[C@H]1[C@@H]2OC(=O)C1,"[-0.476709, 0.45653, -0.083741, -0.052112, 0.453428, -0.458244, -0.152545, -0.145162, 0.162518, -0.209856, -0.063399, -0.32645, -0.336625, 0.161986, 0.127242, -0.324354, 0.684227, -0.626408, -0.362602, 0.161737, 0.161737, 0.081548, 0.096671, 0.096671, 0.06887, 0.06887, 0.100668, 0.100668, 0.100668, 0.072546, 0.106196, 0.177711, 0.177711]"
CC1CS(=O)(=O)c2cc3c(cc2C1=O)CCC3,"[-0.343966, -0.018277, -0.34854, 1.158495, -0.674946, -0.673759, -0.122007, -0.137482, 0.102082, 0.093752, -0.135209, -0.050172, 0.44461, -0.509237, -0.168145, -0.109884, -0.171207, 0.118375, 0.118375, 0.118375, 0.118481, 0.190136, 0.190136, 0.140981, 0.130561, 0.095848, 0.095848, 0.075096, 0.075096, 0.098293, 0.098293]"
CCC(C)C(NS(C)(=O)=O)C(=O)NCc1ccc(F)cc1,"[-0.321258, -0.112355, 0.04849, -0.365332, 0.009056, -0.586544, 1.337344, -0.558388, -0.683029, -0.683029, 0.51819, -0.626165, -0.40659, -0.004567, 0.043388, -0.107487, -0.228681, 0.29414, -0.174483, -0.228681, -0.107487, 0.100529, 0.100529, 0.100529, 0.069402, 0.069402, 0.064138, 0.11194, 0.11194, 0.11194, 0.09252, 0.34271, 0.210999, 0.210999, 0.210999, 0.334806, 0.088223, 0.088223, 0.115645, 0.146177, 0.146177, 0.115645]"
Clc1c(N)c(N)cc2nc(C(=O)N)cc(C(=O)OC)c12,"[-0.069114, -0.050721, 0.166124, -0.628615, 0.245269, -0.667529, -0.332038, 0.240738, -0.460297, 0.126781, 0.598853, -0.724857, -0.661297, -0.195542, -0.040862, 0.608748, -0.612332, -0.2607, -0.129781, -0.047445, 0.366699, 0.361967, 0.369872, 0.366533, 0.140982, 0.397721, 0.386912, 0.150797, 0.126409, 0.117845, 0.108881]"
CCC(C)(C)c1nnc(C([NH2+]C)c2ccccc2)o1,"[-0.319805, -0.123939, 0.143366, -0.385911, -0.378514, 0.353838, -0.358416, -0.318407, 0.329468, 0.005691, -0.14772, -0.204887, 0.029564, -0.14089, -0.087394, -0.088671, -0.08266, -0.137262, -0.199485, 0.105941, 0.105941, 0.105941, 0.075748, 0.075748, 0.123422, 0.123422, 0.123422, 0.123422, 0.123422, 0.123422, 0.173349, 0.366985, 0.366985, 0.133297, 0.133297, 0.133297, 0.12687, 0.113943, 0.113346, 0.113943, 0.12687]"
C[NH+](C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12,"[-0.249886, 0.085696, -0.249886, -0.0882, -0.011018, -0.35287, 0.26339, -0.268598, -0.063262, -0.123456, 0.112428, -0.643285, 0.232898, -0.186446, 0.223436, -0.180688, -0.172215, 0.322293, -0.565009, -0.246892, -0.11591, 0.423081, -0.562472, -0.255369, 0.146628, 0.146628, 0.146628, 0.289614, 0.146628, 0.146628, 0.146628, 0.131545, 0.131545, 0.105694, 0.105694, 0.307629, 0.139589, 0.125953, 0.061391, 0.061391, 0.423231, 0.153191, 0.140471, 0.470982, 0.144554]"
CNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,"[-0.170852, -0.293192, 0.356847, -0.6304, 0.47963, -0.620399, -0.329312, 0.398789, -0.619749, 0.060982, -0.201659, 0.045507, -0.190649, 0.045507, -0.190649, 0.045507, -0.190649, -0.201659, -0.201659, -0.041048, 0.109935, 0.109935, 0.109935, 0.381393, 0.360801, 0.360801, 0.074207, 0.074207, 0.048341, 0.071007, 0.071007, 0.048341, 0.071007, 0.071007, 0.048341, 0.071007, 0.071007, 0.074207, 0.074207, 0.074207, 0.074207]"
O=C(OC(C)(C)C)N1C2=CCC(=O)C[C@]2(C)CC1,"[-0.651508, 0.695211, -0.354447, 0.454695, -0.432423, -0.432423, -0.432423, -0.205953, 0.111169, -0.229434, -0.246774, 0.571169, -0.605347, -0.328546, 0.167441, -0.388343, -0.197172, -0.010344, 0.125899, 0.125899, 0.125899, 0.125899, 0.125899, 0.125899, 0.125899, 0.125899, 0.125899, 0.114135, 0.134076, 0.134076, 0.137084, 0.137084, 0.121312, 0.121312, 0.121312, 0.100125, 0.100125, 0.080861, 0.080861]"
CCC(c1ccccc1)n1c(C)c(C)c(C#N)c1N,"[-0.318386, -0.131539, 0.091445, 0.049554, -0.144401, -0.09627, -0.104597, -0.095588, -0.139498, -0.15493, 0.098116, -0.370843, -0.00711, -0.338461, -0.272805, 0.392561, -0.673852, 0.343537, -0.693189, 0.10561, 0.09643, 0.107302, 0.087437, 0.079108, 0.093668, 0.114634, 0.10885, 0.10631, 0.107584, 0.113494, 0.117754, 0.132969, 0.113513, 0.112586, 0.116715, 0.118002, 0.358274, 0.376015]"
CC1(C)OC(=O)C(CNC=CC2=CCCCC2)C(=O)O1,"[-0.478332, 0.577035, -0.478332, -0.35849, 0.659536, -0.562026, -0.325493, 0.022321, -0.371891, 0.04522, -0.316575, 0.082488, -0.213264, -0.105801, -0.123069, -0.116971, -0.156256, 0.659536, -0.562026, -0.35849, 0.155863, 0.155863, 0.155863, 0.155863, 0.155863, 0.155863, 0.216296, 0.086046, 0.086046, 0.286525, 0.102557, 0.117993, 0.087965, 0.069432, 0.069432, 0.065967, 0.065967, 0.066445, 0.066445, 0.079291, 0.079291]"
CS(=O)(=O)N1CCN(c2ccccc2N)C1=O,"[-0.577284, 1.306213, -0.630363, -0.630363, -0.372228, -0.005143, -0.029038, -0.235702, 0.05262, -0.167151, -0.141744, -0.086307, -0.220726, 0.228301, -0.695994, 0.636262, -0.663223, 0.228785, 0.228785, 0.228785, 0.098041, 0.098041, 0.095008, 0.095008, 0.123758, 0.108379, 0.105726, 0.125863, 0.347846, 0.347846]"
CNC(=O)C1=C(NCc2ccco2)c2ccccc2S1(=O)=O,"[-0.155431, -0.366426, 0.575732, -0.644055, -0.482837, 0.272581, -0.256766, -0.066695, 0.181984, -0.244115, -0.203546, 0.015724, -0.178897, 0.009714, -0.095846, -0.064977, -0.069184, -0.064515, -0.124401, 1.132273, -0.666992, -0.666992, 0.101883, 0.101883, 0.101883, 0.327716, 0.312378, 0.127272, 0.127272, 0.145938, 0.149892, 0.129103, 0.135768, 0.12928, 0.130294, 0.143107]"
O=C(OC1C[N+](C)(C)CCC1)C(O)(c1ccccc1)c1ccccc1,"[-0.545321, 0.555954, -0.288527, 0.191749, -0.146878, 0.235976, -0.284571, -0.280408, -0.079143, -0.138429, -0.196297, 0.153373, -0.567738, 0.012383, -0.126513, -0.090273, -0.103308, -0.084712, -0.141264, 0.026025, -0.123948, -0.098375, -0.102823, -0.091492, -0.138548, 0.072653, 0.152881, 0.138963, 0.152202, 0.15178, 0.156513, 0.1561, 0.150001, 0.150627, 0.129996, 0.128167, 0.091672, 0.108964, 0.095424, 0.10297, 0.424777, 0.115926, 0.109965, 0.108216, 0.108229, 0.110676, 0.109936, 0.108398, 0.104275, 0.108351, 0.105445]"
CCCc1nnsc1-c1nnc(C2CCC[NH2+]C2)o1,"[-0.321223, -0.06583, -0.187144, 0.205281, -0.15667, -0.21256, 0.232329, -0.161459, 0.37251, -0.292543, -0.34462, 0.393799, -0.097445, -0.143771, -0.152901, -0.002463, -0.185001, -0.022072, -0.217104, 0.102255, 0.102255, 0.102255, 0.06838, 0.06838, 0.102668, 0.102668, 0.141951, 0.091795, 0.091795, 0.099335, 0.099335, 0.105838, 0.105838, 0.372356, 0.372356, 0.114715, 0.114715]"
O=C([O-])C=C(Cc1cc(F)cc(F)c1)C(F)(F)F,"[-0.831605, 0.727245, -0.800847, -0.234737, -0.067203, -0.191789, 0.179426, -0.315255, 0.337922, -0.162943, -0.377569, 0.337758, -0.162716, -0.31905, 0.762991, -0.245007, -0.260312, -0.257266, 0.144534, 0.118547, 0.118547, 0.156888, 0.185549, 0.156888]"
C[NH2+]C1COCCc2c(Br)cc(OC)c(OC)c21,"[-0.194516, -0.177426, 0.082278, 0.004302, -0.328312, 0.071939, -0.216785, 0.026444, 0.065017, -0.119055, -0.264479, 0.170226, -0.18176, -0.133323, 0.10265, -0.206992, -0.13073, -0.112052, 0.131855, 0.131855, 0.131855, 0.362007, 0.362007, 0.10323, 0.091577, 0.091577, 0.068164, 0.068164, 0.109982, 0.109982, 0.147377, 0.110628, 0.110628, 0.110628, 0.100353, 0.100353, 0.100353]"
CC(C)(C)OC(=O)N1CCn2nc(Br)cc2C1,"[-0.432712, 0.455317, -0.432712, -0.432712, -0.351893, 0.703233, -0.659701, -0.243101, -0.04377, -0.070613, 0.15779, -0.460329, 0.189209, -0.087397, -0.330715, 0.141535, -0.063372, 0.126574, 0.126574, 0.126574, 0.126574, 0.126574, 0.126574, 0.126574, 0.126574, 0.126574, 0.102717, 0.102717, 0.109816, 0.109816, 0.182005, 0.107853, 0.107853]"
Cc1ccc(S(=O)(=O)n2oc(N)c(Cc3ccccc3)c2=O)cc1,"[-0.386762, 0.210566, -0.151549, -0.05413, -0.139777, 1.145379, -0.59487, -0.59487, -0.245098, -0.171157, 0.454129, -0.612015, -0.295414, -0.135229, 0.095696, -0.155629, -0.096077, -0.113299, -0.096077, -0.155629, 0.479126, -0.641776, -0.05413, -0.151549, 0.131279, 0.131279, 0.131279, 0.134095, 0.1362, 0.390319, 0.390319, 0.102571, 0.102571, 0.110603, 0.106664, 0.1054, 0.106664, 0.110603, 0.1362, 0.134095]"
O=C1O[C@@H]2OC(C)(C)OO[C@]23[C@H]([C@H]1C)CC[C@@H](C)[C@@H]3C,"[-0.61062, 0.648534, -0.322407, 0.296675, -0.409696, 0.528918, -0.466578, -0.466578, -0.231573, -0.167691, 0.108492, -0.051734, -0.097972, -0.347174, -0.141538, -0.161726, 0.052896, -0.364723, -0.03137, -0.367405, 0.067964, 0.144799, 0.144799, 0.144799, 0.144799, 0.144799, 0.144799, 0.071431, 0.122164, 0.124153, 0.124153, 0.124153, 0.081385, 0.081385, 0.075721, 0.075721, 0.052927, 0.105552, 0.105552, 0.105552, 0.07662, 0.113349, 0.113349, 0.113349]"
CCC(c1ccccc1)C([NH3+])c1ccc(OC)cc1OC,"[-0.318148, -0.11778, -0.074434, 0.079926, -0.142684, -0.093178, -0.110679, -0.093178, -0.142684, 0.148562, -0.462036, -0.120022, -0.085878, -0.278036, 0.298282, -0.242472, -0.126813, -0.368767, 0.247153, -0.207999, -0.126002, 0.10092, 0.10092, 0.10092, 0.076456, 0.076456, 0.084077, 0.103525, 0.102074, 0.103097, 0.102074, 0.103525, 0.078247, 0.390817, 0.390817, 0.390817, 0.122069, 0.128578, 0.105882, 0.105882, 0.105882, 0.147564, 0.105422, 0.105422, 0.105422]"
N#Cc1nc2sc3nc4ccccc4n3c2nc1C#N,"[-0.397458, 0.274247, 0.131468, -0.264845, 0.113037, 0.122073, 0.254929, -0.475627, 0.166046, -0.154156, -0.093386, -0.090827, -0.158703, 0.107445, -0.08996, 0.296648, -0.295433, 0.153263, 0.272454, -0.385872, 0.138477, 0.118735, 0.120942, 0.136503]"
CC1CC(C(=O)NCCCc2ccccc2)CC(=O)N1,"[-0.394665, 0.228953, -0.21617, -0.079296, 0.563262, -0.686095, -0.402664, 0.038039, -0.148154, -0.170819, 0.107492, -0.166027, -0.099831, -0.117347, -0.099831, -0.166027, -0.284292, 0.616635, -0.764799, -0.429146, 0.120686, 0.120686, 0.120686, 0.042347, 0.103194, 0.103194, 0.099356, 0.339779, 0.068367, 0.068367, 0.083831, 0.083831, 0.087022, 0.087022, 0.111671, 0.103948, 0.102257, 0.103948, 0.111671, 0.127914, 0.127914, 0.353087]"
[O-][N+](=O)c1cc(Nc2c([N+]([O-])=O)ccc3nonc23)ccc1,"[-0.416784, 0.596722, -0.421322, 0.063734, -0.189698, 0.226213, -0.296612, 0.224889, -0.067495, 0.597126, -0.450804, -0.459152, -0.081422, -0.171102, 0.177511, -0.261598, 0.102974, -0.166503, 0.054119, -0.128716, -0.058702, -0.114693, 0.170406, 0.339906, 0.145654, 0.157252, 0.148185, 0.134287, 0.145624]"
CCn1nc(C)c(S(=O)(=O)NC(C)(C[NH3+])CC(C)C)c1C,"[-0.352686, 5.2e-05, 0.129174, -0.443752, 0.294977, -0.400413, -0.388066, 1.266, -0.660583, -0.660583, -0.598557, 0.317922, -0.440194, -0.046736, -0.420172, -0.25677, 0.126368, -0.367794, -0.367794, 0.240408, -0.405921, 0.119055, 0.119055, 0.119055, 0.099522, 0.099522, 0.138868, 0.138868, 0.138868, 0.355649, 0.129459, 0.129459, 0.129459, 0.105852, 0.105852, 0.389288, 0.389288, 0.389288, 0.105296, 0.105296, 0.0422, 0.106485, 0.106485, 0.106485, 0.106485, 0.106485, 0.106485, 0.149004, 0.149004, 0.149004]"
CC(C)([NH3+])Cc1coc2cc(Br)ccc12,"[-0.428833, 0.391779, -0.428833, -0.528831, -0.239368, -0.009321, -0.004701, -0.186866, 0.220453, -0.248462, 0.122065, -0.145652, -0.171085, -0.097927, -0.059723, 0.131283, 0.131283, 0.131283, 0.131283, 0.131283, 0.131283, 0.406434, 0.406434, 0.406434, 0.117532, 0.117532, 0.148358, 0.16654, 0.130521, 0.127822]"
COc1ccccc1-n1cnc2c(c(C)c(C)n2Cc2ccco2)c1=N,"[-0.128151, -0.210202, 0.188989, -0.231151, -0.066385, -0.12941, -0.147525, 0.051856, -0.121955, 0.216135, -0.514193, 0.264934, -0.248989, 0.008016, -0.340977, 0.112612, -0.377664, -0.069757, -0.090941, 0.186007, -0.250675, -0.205142, 0.019541, -0.177814, 0.448028, -0.851705, 0.104697, 0.105061, 0.113127, 0.134225, 0.11446, 0.114226, 0.127764, 0.118214, 0.117573, 0.116538, 0.118981, 0.118753, 0.127391, 0.13715, 0.128668, 0.114845, 0.163412, 0.148506, 0.127349, 0.315578]"
Cc1cn2c(S(=O)(=O)N3CCOCC3)c(C(C)C)nc2s1,"[-0.359782, 0.077629, -0.114046, 0.017438, -0.214494, 1.136751, -0.597731, -0.61605, -0.313385, -0.054175, 0.043017, -0.343501, 0.041761, -0.061165, 0.208912, 0.061884, -0.347235, -0.350064, -0.507699, 0.237831, 0.048359, 0.150253, 0.135584, 0.137687, 0.161252, 0.103754, 0.084054, 0.092994, 0.068176, 0.094577, 0.063538, 0.112588, 0.081897, 0.072507, 0.113671, 0.105379, 0.101404, 0.106329, 0.113661, 0.106443]"
O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCCS2,"[-0.656591, 0.673308, -0.401698, 0.194785, -0.198888, 0.516493, -0.601751, -0.247735, 0.187397, -0.171274, -0.090773, -0.101464, -0.090773, -0.171274, -0.117498, -0.121634, -0.131385, -0.055606, 0.39068, 0.129735, 0.112449, 0.109753, 0.112449, 0.129735, 0.088053, 0.088053, 0.089849, 0.089849, 0.122881, 0.122881]"
Cc1noc(C)c1NC(=O)C1(S(N)(=O)=O)CC1,"[-0.385904, 0.219371, -0.374484, -0.082891, 0.221578, -0.394403, -0.001952, -0.348141, 0.555351, -0.559065, -0.171404, 1.28061, -0.808185, -0.674441, -0.674441, -0.213251, -0.213251, 0.148882, 0.148882, 0.148882, 0.14106, 0.14106, 0.14106, 0.304128, 0.414706, 0.414706, 0.155383, 0.155383, 0.155383, 0.155383]"
O=C1C(N)=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)(C(=O)CC4)CC3)CC2)CC1,"[-0.601947, 0.459254, 0.042319, -0.718331, 0.028146, 0.114887, -0.37842, -0.051534, -0.025535, -0.049089, 0.03495, -0.366511, 0.50559, -0.580982, -0.27679, -0.153446, -0.164641, -0.153541, -0.142463, -0.15649, -0.172408, -0.252278, 0.346734, 0.313324, 0.113572, 0.113359, 0.116914, 0.057435, 0.058536, 0.066496, 0.120782, 0.122668, 0.123078, 0.129921, 0.131071, 0.083305, 0.085136, 0.077116, 0.08151, 0.075694, 0.082413, 0.073312, 0.080594, 0.100333, 0.09105, 0.08361, 0.090123, 0.121829, 0.119346]"
Clc1ncnc(Cl)c1CNc1cnns1,"[-0.056713, 0.312522, -0.443194, 0.319434, -0.443194, 0.312522, -0.056713, -0.102313, -0.007022, -0.309794, 0.188663, -0.171813, -0.146581, -0.322336, 0.091157, 0.127576, 0.099377, 0.099377, 0.348043, 0.161001]"
CSc1ncc(C(=O)N2CCC(C)(O)C(C)(C)C2)cn1,"[-0.348866, -0.043551, 0.350686, -0.41862, 0.144718, -0.141356, 0.510724, -0.678014, -0.147415, -0.019391, -0.250831, 0.347281, -0.437787, -0.634893, 0.12709, -0.37053, -0.37053, -0.066644, 0.144718, -0.41862, 0.149518, 0.149518, 0.149518, 0.129632, 0.079186, 0.079186, 0.110263, 0.110263, 0.122509, 0.122509, 0.122509, 0.430909, 0.110332, 0.110332, 0.110332, 0.110332, 0.110332, 0.110332, 0.087342, 0.087342, 0.129632]"
[O-][N+](=O)c1cc(C2NC(OC)=[NH+]C(C)=C2C(=O)OCC)ccc1,"[-0.424687, 0.597466, -0.42012, 0.060065, -0.155627, 0.048298, 0.147476, -0.393147, 0.60611, -0.199653, -0.156491, -0.408114, 0.355489, -0.423303, -0.294113, 0.609344, -0.616219, -0.264547, 0.125419, -0.36337, -0.096584, -0.063503, -0.108147, 0.151493, 0.105485, 0.407828, 0.14193, 0.143459, 0.137169, 0.383578, 0.153907, 0.15545, 0.155129, 0.069441, 0.069669, 0.121102, 0.11801, 0.118568, 0.132895, 0.129535, 0.143311]"
Cc1c(Cl)c(C(C)[NH3+])cc2c1NC(=O)C2(C)C,"[-0.36306, 0.022302, 0.046621, -0.08979, -0.058947, 0.217007, -0.398218, -0.483476, -0.158215, -0.038763, 0.134674, -0.397076, 0.560433, -0.640127, 0.091819, -0.369231, -0.369231, 0.129188, 0.129188, 0.129188, 0.100198, 0.125231, 0.125231, 0.125231, 0.393918, 0.393918, 0.393918, 0.135046, 0.373924, 0.123183, 0.123183, 0.123183, 0.123183, 0.123183, 0.123183]"
CN(C(=O)c1cnccn1)C1(c2ccccc2Cl)CCCCC1=O,"[-0.225822, -0.148633, 0.442772, -0.5735, 0.091208, 0.03661, -0.315293, 0.065022, 0.06677, -0.31414, 0.094085, -0.034164, -0.117223, -0.097516, -0.072242, -0.162617, 0.116713, -0.106601, -0.196935, -0.130196, -0.100946, -0.25417, 0.488103, -0.561396, 0.124729, 0.124729, 0.124729, 0.12583, 0.120164, 0.125156, 0.12119, 0.115235, 0.119591, 0.136562, 0.105409, 0.105409, 0.082767, 0.082767, 0.079353, 0.079353, 0.118569, 0.118569]"
Cc1cc(C)n(CC(O)Cn2c(C)c(C)c3cccc(Cl)c23)n1,"[-0.386527, 0.265455, -0.390615, 0.198227, -0.390224, 0.12412, -0.135394, 0.211499, -0.616222, -0.092562, -0.094255, 0.136813, -0.385057, -0.042068, -0.334876, -0.022792, -0.138338, -0.109176, -0.18704, 0.065885, -0.109208, 0.038962, -0.505465, 0.128193, 0.128193, 0.128193, 0.1646, 0.13135, 0.13135, 0.13135, 0.108868, 0.108868, 0.031678, 0.421943, 0.098545, 0.098545, 0.134262, 0.134262, 0.134262, 0.113519, 0.113519, 0.113519, 0.109067, 0.109411, 0.125361]"
Cc1cc2nc(NC3N=CC(=O)N3)nc(C)c2cc1C,"[-0.368035, 0.143976, -0.257135, 0.263681, -0.6086, 0.560466, -0.465602, 0.393434, -0.400045, 0.04051, 0.565276, -0.664886, -0.469237, -0.525266, 0.369137, -0.416951, -0.111033, -0.172435, 0.088845, -0.365078, 0.123943, 0.123943, 0.123943, 0.120128, 0.362016, 0.088436, 0.166487, 0.39105, 0.141619, 0.141619, 0.141619, 0.115943, 0.11941, 0.11941, 0.11941]"
CC(C)CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,"[-0.36326, 0.102003, -0.369784, -0.039054, -0.24503, 0.685918, -0.610254, -0.515094, 0.118846, -0.44955, 0.518736, -0.589493, 0.03505, -0.155928, -0.201581, 0.068088, -0.128318, 0.689449, -0.234497, -0.216398, -0.233716, 0.474843, -0.48008, 0.10871, 0.10871, 0.10871, 0.054579, 0.10871, 0.10871, 0.10871, 0.102767, 0.102767, 0.396056, 0.354351, 0.170571, 0.161669, 0.144088]"
[O-]C(=O)CC1OOC(CCCC)(CC)C/C1=C/C,"[-0.853537, 0.749023, -0.818633, -0.3394, 0.171275, -0.216591, -0.231134, 0.275834, -0.219009, -0.117899, -0.069303, -0.331284, -0.175611, -0.316622, -0.256601, 0.001272, -0.105333, -0.318365, 0.141851, 0.123977, 0.050053, 0.080554, 0.089243, 0.0715, 0.07169, 0.065983, 0.064997, 0.098546, 0.098351, 0.095313, 0.088918, 0.085238, 0.10563, 0.096213, 0.101514, 0.101073, 0.111317, 0.096281, 0.113835, 0.113582, 0.10626]"
CCCC(=O)c1c(O)cc(O)c(C(=O)CCC)c1O,"[-0.325614, -0.057557, -0.259628, 0.522101, -0.567937, -0.352848, 0.403485, -0.496941, -0.463273, 0.403485, -0.496941, -0.352848, 0.522101, -0.567937, -0.259628, -0.057557, -0.325614, 0.369927, -0.485114, 0.099582, 0.099582, 0.099582, 0.062016, 0.062016, 0.116467, 0.116467, 0.473722, 0.187153, 0.473722, 0.116467, 0.116467, 0.062016, 0.062016, 0.099582, 0.099582, 0.099582, 0.402322]"
O(c1cc2c(cc1)N(CC=C(C)C)[C@H]1[N@@H+](C)CC[C@@]21CC=C(C)C)C,"[-0.257756, 0.2454, -0.240467, -0.014966, 0.101233, -0.144886, -0.235843, -0.215943, -0.005948, -0.263277, 0.210229, -0.387743, -0.379216, 0.134145, 0.026397, -0.236085, -0.041374, -0.197063, 0.071806, -0.164191, -0.210249, 0.18087, -0.378863, -0.379224, -0.1263, 0.13085, 0.126743, 0.128534, 0.078965, 0.082787, 0.101606, 0.121225, 0.119689, 0.11548, 0.1163, 0.113321, 0.118673, 0.120708, 0.340464, 0.127475, 0.13109, 0.137465, 0.112384, 0.117123, 0.093823, 0.103806, 0.080786, 0.088467, 0.09179, 0.11305, 0.115497, 0.114576, 0.120802, 0.114652, 0.11936, 0.10031, 0.100487, 0.11103]"
COc1cc2c(cc1OC)C(=O)NC(c1ccsc1)N2,"[-0.124514, -0.213027, 0.204455, -0.337614, 0.251992, -0.19165, -0.205651, 0.110194, -0.195467, -0.13143, 0.576567, -0.730974, -0.470366, 0.302657, 0.01423, -0.169398, -0.190885, 0.099269, -0.229942, -0.445019, 0.101573, 0.101573, 0.101573, 0.154691, 0.12034, 0.101573, 0.101573, 0.101573, 0.361239, 0.022548, 0.137316, 0.16255, 0.165189, 0.343266]"
N#Cc1c2ccc(OCC(=O)NCc3ccco3)cc2n2ccccc12,"[-0.632375, 0.371878, -0.203004, -0.010039, -0.099237, -0.233483, 0.267185, -0.260215, -0.082846, 0.56083, -0.682093, -0.393276, -0.039324, 0.17929, -0.253518, -0.208189, 0.014713, -0.178763, -0.295363, 0.11821, 0.026967, 0.016945, -0.167539, -0.044227, -0.175542, 0.158542, 0.123395, 0.139524, 0.111746, 0.121434, 0.36934, 0.109124, 0.109062, 0.157381, 0.148849, 0.127538, 0.165158, 0.14931, 0.139202, 0.129, 0.14441]"
CC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2,"[-0.358243, 0.030018, 0.350345, -0.535979, -0.10533, 0.182368, -0.40153, 0.155667, -0.017537, -0.19415, 0.768942, -0.247077, -0.247077, -0.247077, -0.147874, -0.121912, -0.120943, -0.174129, 0.124449, 0.124449, 0.124449, 0.132281, 0.123023, 0.123023, 0.089641, 0.089641, 0.076656, 0.076656, 0.078022, 0.078022, 0.095603, 0.095603]"
COCc1c(-c2ncnn2-c2ccc3nc(C)sc3c2)noc1C,"[-0.133107, -0.296278, 0.068239, -0.139279, 0.087693, 0.253272, -0.474282, 0.175124, -0.364958, 0.099735, 0.134755, -0.160249, -0.132592, 0.191638, -0.475719, 0.31487, -0.407649, -0.012971, 0.002474, -0.193281, -0.284763, -0.063702, 0.281646, -0.411146, 0.0936, 0.0936, 0.0936, 0.068443, 0.068443, 0.153918, 0.143185, 0.140363, 0.154165, 0.154165, 0.154165, 0.161586, 0.153767, 0.153767, 0.153767]"
CC(C)(C)c1ccn(C2(C(=O)[O-])CC[NH+](CC3CCOC3)CC2)n1,"[-0.378367, 0.221661, -0.378367, -0.378367, 0.14093, -0.325685, -0.077659, 0.115627, 0.066249, 0.655818, -0.775974, -0.784787, -0.207051, -0.025632, -0.016095, -0.094004, -0.015264, -0.196988, 0.083361, -0.3707, 0.046985, -0.025632, -0.207051, -0.333201, 0.108544, 0.108544, 0.108544, 0.108544, 0.108544, 0.108544, 0.108544, 0.108544, 0.108544, 0.145602, 0.13971, 0.116844, 0.116844, 0.109891, 0.109891, 0.326347, 0.120662, 0.120662, 0.076894, 0.098881, 0.098881, 0.05689, 0.05689, 0.067465, 0.067465, 0.109891, 0.109891, 0.116844, 0.116844]"
Cc1ccc(F)c(-c2nccn2CCc2c[nH]c(=O)[nH]c2=O)c1Cl,"[-0.371182, 0.090337, -0.09945, -0.22592, 0.280575, -0.146717, -0.177252, 0.253332, -0.555294, -0.033116, -0.118929, 0.000571, -0.046289, -0.152883, -0.15367, 0.096704, -0.377208, 0.719103, -0.721934, -0.47392, 0.572462, -0.656545, 0.07863, -0.080824, 0.124021, 0.124021, 0.124021, 0.130329, 0.152531, 0.126987, 0.154552, 0.102592, 0.102592, 0.097651, 0.097651, 0.156466, 0.40681, 0.399195]"
OC1CC[NH+](Cc2ncsc2C(F)(F)F)C1,"[-0.664991, 0.270332, -0.216811, -0.027493, 0.014403, -0.118567, 0.233091, -0.344904, 0.033595, 0.168291, -0.323521, 0.793461, -0.245598, -0.245598, -0.245598, -0.101531, 0.462362, 0.04395, 0.104557, 0.104557, 0.113527, 0.113527, 0.324083, 0.154253, 0.154253, 0.188205, 0.12908, 0.12908]"
N#CC(C(=O)c1cnn(-c2ccccc2)c1)c1nnc2n1CCCCC2,"[-0.48743, 0.365841, -0.205451, 0.482879, -0.50744, -0.169134, 0.012193, -0.344447, 0.166798, 0.131103, -0.169658, -0.075528, -0.101297, -0.077178, -0.172943, -0.034445, 0.240705, -0.358668, -0.410268, 0.307956, -0.075721, -0.033842, -0.14587, -0.132203, -0.1176, -0.202548, 0.211554, 0.145427, 0.129989, 0.118668, 0.114632, 0.117544, 0.142494, 0.177394, 0.115514, 0.106533, 0.097198, 0.080453, 0.07761, 0.075417, 0.077296, 0.087444, 0.118259, 0.120771]"
CCOC(=O)C1CN(Cc2ccco2)C(=O)C1=O,"[-0.364502, 0.12316, -0.282639, 0.642167, -0.599793, -0.265629, -0.053521, -0.064145, -0.09529, 0.174253, -0.240537, -0.204621, 0.02821, -0.175237, 0.391656, -0.623177, 0.4027, -0.42712, 0.119805, 0.119805, 0.119805, 0.075631, 0.075631, 0.195683, 0.113316, 0.113316, 0.127568, 0.127568, 0.165599, 0.150878, 0.12946]"
CC(=O)NS(=O)(=O)c1ccc(Nc2ncccc2N)cc1,"[-0.49723, 0.725207, -0.67455, -0.591336, 1.238972, -0.651572, -0.651572, -0.188982, -0.049303, -0.204378, 0.286455, -0.406558, 0.253851, -0.468786, 0.060188, -0.138171, -0.161247, 0.191071, -0.667267, -0.204378, -0.049303, 0.167586, 0.167586, 0.167586, 0.387342, 0.134124, 0.137795, 0.354339, 0.084185, 0.124634, 0.139553, 0.35612, 0.35612, 0.137795, 0.134124]"
O=C1N(Cc2ccccc2)c2nc(C)nc(N)c2CN1,"[-0.715612, 0.646535, -0.209828, -0.043016, 0.073632, -0.141045, -0.100286, -0.110673, -0.097748, -0.146009, 0.343948, -0.546198, 0.509237, -0.438134, -0.639551, 0.470618, -0.649699, -0.247647, 0.057662, -0.441651, 0.094747, 0.086393, 0.099997, 0.106812, 0.105686, 0.105771, 0.107302, 0.142145, 0.135055, 0.14499, 0.381138, 0.37311, 0.082283, 0.075062, 0.384975]"
COC(=O)C1([NH3+])CC2=C(CN(C(=O)OCc3ccccc3)C2)C1,"[-0.135025, -0.222117, 0.54182, -0.552074, 0.186998, -0.509868, -0.236467, 0.026237, 0.026237, -0.044694, -0.234954, 0.683467, -0.694762, -0.296968, 0.033133, 0.06761, -0.14628, -0.096062, -0.103975, -0.096062, -0.14628, -0.044694, -0.236467, 0.120503, 0.120503, 0.120503, 0.417361, 0.417361, 0.417361, 0.129345, 0.129345, 0.094215, 0.094215, 0.087024, 0.087024, 0.113609, 0.107337, 0.107481, 0.107337, 0.113609, 0.094215, 0.094215, 0.129345, 0.129345]"
S(=O)(=O)(N1[C@H](C(=O)N(C(C)C)C)CSC1)c1sccc1,"[1.154327, -0.600224, -0.600224, -0.312869, 0.0352, 0.46691, -0.652536, -0.122969, 0.210921, -0.390441, -0.390441, -0.225007, -0.168485, -0.185447, -0.036551, -0.241682, 0.174812, -0.14624, -0.111496, -0.064126, 0.11398, 0.05661, 0.117439, 0.117439, 0.117439, 0.117439, 0.117439, 0.117439, 0.113749, 0.113749, 0.113749, 0.123933, 0.123933, 0.120007, 0.120007, 0.19109, 0.150964, 0.160168]"
CCOc1cc(C#N)cc(I)c1OC(C)=O,"[-0.366934, 0.121242, -0.289158, 0.174837, -0.195254, 0.069195, 0.326488, -0.500615, -0.135136, -0.020279, -0.022345, 0.143922, -0.290804, 0.723339, -0.509821, -0.589638, 0.119201, 0.119201, 0.119201, 0.066267, 0.066267, 0.176922, 0.162812, 0.177029, 0.177029, 0.177029]"
CCOC(=O)c1ccc(-c2coc3cc(O)cc(O)c3c2=O)o1,"[-0.364828, 0.126736, -0.277184, 0.55946, -0.626098, 0.030072, -0.147166, -0.228386, 0.249504, -0.20731, 0.141417, -0.128062, 0.289893, -0.389491, 0.40665, -0.533729, -0.410284, 0.388177, -0.516708, -0.307395, 0.435698, -0.531343, -0.176449, 0.118564, 0.118564, 0.118564, 0.071857, 0.071857, 0.176425, 0.158412, 0.142001, 0.1713, 0.47972, 0.180947, 0.408618]"
CC(=O)N1C=Cc2ccccc2C1C1c2ccccc2C=CN1C(C)=O,"[-0.488853, 0.62149, -0.651292, -0.194041, -0.002264, -0.20537, 0.069731, -0.137308, -0.097468, -0.092277, -0.137997, 0.006203, 0.045366, 0.045366, 0.006203, -0.137997, -0.092277, -0.097468, -0.137308, 0.069731, -0.20537, -0.002264, -0.194041, 0.62149, -0.488853, -0.651292, 0.164897, 0.164897, 0.164897, 0.117313, 0.137174, 0.117999, 0.108769, 0.106911, 0.100297, 0.080923, 0.080923, 0.100297, 0.106911, 0.108769, 0.117999, 0.137174, 0.117313, 0.164897, 0.164897, 0.164897]"
Nc1ccc2c(O)c(N)c(S(=O)(=O)[O-])cc2c1N,"[-0.726994, 0.151502, -0.177347, -0.187127, -0.036309, 0.152663, -0.538935, 0.172429, -0.685123, -0.210181, 1.314713, -0.790416, -0.790416, -0.745646, -0.150603, -0.026302, 0.132974, -0.707398, 0.341168, 0.341168, 0.128553, 0.111481, 0.4571, 0.324349, 0.324349, 0.122264, 0.349044, 0.349044]"
COc1cc2c(cc1OC)C1Cc3c(cnn3C)C(=O)N1CC2,"[-0.12887, -0.193245, 0.154288, -0.281723, 0.07178, -0.014518, -0.246555, 0.139751, -0.248449, -0.12887, 0.120163, -0.242578, 0.139986, -0.230148, 0.010413, -0.426062, 0.202592, -0.257303, 0.527258, -0.694823, -0.197808, -0.004198, -0.185163, 0.10123, 0.10123, 0.10123, 0.13417, 0.131712, 0.10123, 0.10123, 0.10123, 0.060493, 0.131399, 0.131399, 0.142517, 0.136631, 0.136631, 0.136631, 0.0775, 0.0775, 0.105058, 0.105058]"
s1c(-n2c(=O)n(CC#N)nc2)nc(-c2cscc2)c1,"[0.088632, 0.272972, -0.167218, 0.557878, -0.578264, -0.033836, -0.105897, 0.350929, -0.493004, -0.33364, 0.15917, -0.42089, 0.198586, 0.031146, -0.235996, 0.098396, -0.190842, -0.155807, -0.27642, 0.194282, 0.194282, 0.178577, 0.16671, 0.16647, 0.140714, 0.193071]"
CC(OCCCC1CCC[NH2+]C1)c1cnccn1,"[-0.399484, 0.168959, -0.336038, 0.068503, -0.156094, -0.156211, 0.003021, -0.168504, -0.15834, -0.005861, -0.207535, -0.046173, 0.180105, 0.029514, -0.341244, 0.043864, 0.062447, -0.37675, 0.125276, 0.125276, 0.125276, 0.056695, 0.058128, 0.058128, 0.081616, 0.081616, 0.077558, 0.077558, 0.067887, 0.083452, 0.083452, 0.092764, 0.092764, 0.099807, 0.099807, 0.378667, 0.378667, 0.103467, 0.103467, 0.113612, 0.115768, 0.115109]"
O=C1N[C@@](OCCc2ccccc2)(C)C(C)=C1C#N,"[-0.660905, 0.587614, -0.498475, 0.423784, -0.356017, 0.084941, -0.206729, 0.107702, -0.161891, -0.096586, -0.116145, -0.096586, -0.161891, -0.459979, 0.148275, -0.377888, -0.191525, 0.352606, -0.49206, 0.392582, 0.06213, 0.06213, 0.097472, 0.097472, 0.11074, 0.105764, 0.105627, 0.105764, 0.11074, 0.151326, 0.151326, 0.151326, 0.155786, 0.155786, 0.155786]"
O=C(N1C2C(CC)C(CC)(c3c(ccc(O)c3)C2)CC1)C[NH3+],"[-0.662306, 0.500379, -0.180288, 0.102161, -0.077606, -0.095108, -0.324185, 0.078124, -0.120333, -0.324959, 0.027459, 0.024094, -0.124365, -0.262024, 0.332046, -0.582059, -0.287348, -0.216158, -0.199362, -0.027299, -0.102829, -0.421547, 0.062995, 0.065265, 0.071602, 0.069069, 0.101112, 0.098555, 0.10212, 0.069938, 0.075366, 0.102718, 0.102421, 0.105609, 0.113268, 0.139015, 0.463368, 0.126618, 0.096291, 0.100072, 0.097343, 0.092493, 0.108332, 0.075861, 0.146909, 0.153082, 0.403593, 0.405261, 0.395238]"
O=C(O[C@H]1C[C@H]2N(C=[NH2+])[C@H]([C@@H]3O[C@H]23)C1)[C@H](c1ccccc1)CO,"[-0.590409, 0.636111, -0.305639, 0.214452, -0.253999, 0.09064, -0.137454, 0.305243, -0.555924, 0.08718, 0.045018, -0.349353, 0.044918, -0.243425, -0.22094, 0.082335, -0.15078, -0.084878, -0.104098, -0.090823, -0.147395, 0.111981, -0.615794, 0.055538, 0.118186, 0.115395, 0.118792, 0.166058, 0.406156, 0.39694, 0.122862, 0.132695, 0.13251, 0.114285, 0.118385, 0.125252, 0.113503, 0.109874, 0.106852, 0.110459, 0.114545, 0.075138, 0.056354, 0.423253]"
COCc1ncn(Cc2nc(-c3cc(C)c(OC)cc3C)oc2C)n1,"[-0.132155, -0.301757, -0.007775, 0.308161, -0.541775, 0.119393, 0.174898, -0.087135, 0.048008, -0.535016, 0.377588, -0.114774, -0.154438, 0.045975, -0.355803, 0.218847, -0.211661, -0.134672, -0.306243, 0.171423, -0.372818, -0.201375, 0.21442, -0.400404, -0.426835, 0.097248, 0.097248, 0.097248, 0.089473, 0.089473, 0.157192, 0.130411, 0.130411, 0.109169, 0.118044, 0.118044, 0.118044, 0.108378, 0.108378, 0.108378, 0.133086, 0.12102, 0.12102, 0.12102, 0.144213, 0.144213, 0.144213]"
CSc1nsc(NC(=O)N2CC(C)CCC2C)n1,"[-0.344154, -0.041165, 0.357088, -0.536259, 0.130447, 0.383524, -0.421654, 0.622219, -0.62322, -0.201913, -0.060947, 0.063645, -0.364696, -0.158459, -0.177931, 0.182766, -0.39227, -0.553681, 0.149269, 0.149269, 0.149269, 0.376765, 0.097112, 0.097112, 0.053417, 0.108253, 0.108253, 0.108253, 0.078588, 0.078588, 0.08749, 0.08749, 0.053239, 0.118097, 0.118097, 0.118097]"
S=c1nc2n(n1CC(=O)N1Cc3c(cccc3)CC1)cccc2,"[-0.703648, 0.364883, -0.577835, 0.333687, 0.099207, -0.009197, -0.206506, 0.500732, -0.639046, -0.146332, -0.040446, 0.030228, 0.058939, -0.15272, -0.101811, -0.106327, -0.147478, -0.186776, -0.022232, 0.015157, -0.146757, -0.014809, -0.188511, 0.171569, 0.151767, 0.087246, 0.089935, 0.109602, 0.10478, 0.107002, 0.113844, 0.109784, 0.101787, 0.078904, 0.106135, 0.181491, 0.155024, 0.147469, 0.171261]"
CSc1nc(N(C)CCO)c2sc3c(c2n1)COC(C)(C)C3,"[-0.341267, -0.076919, 0.350039, -0.48314, 0.349618, -0.16574, -0.217533, -0.084396, 0.11185, -0.629553, -0.191438, 0.036486, 0.048759, -0.092418, 0.220969, -0.437611, 0.066272, -0.379778, 0.397034, -0.439797, -0.428803, -0.257501, 0.144247, 0.144247, 0.144247, 0.10562, 0.10562, 0.10562, 0.08436, 0.08436, 0.060549, 0.060549, 0.440051, 0.07814, 0.07814, 0.126822, 0.126822, 0.126822, 0.126822, 0.126822, 0.126822, 0.124093, 0.124093]"
CCOC(=O)C(CC(F)(F)F)=C(NC)C(F)(F)F,"[-0.367864, 0.130045, -0.273261, 0.56192, -0.648468, -0.21233, -0.357947, 0.788352, -0.255033, -0.261173, -0.267939, 0.043868, -0.222537, -0.190591, 0.753203, -0.238413, -0.241891, -0.24219, 0.115931, 0.115693, 0.117711, 0.065771, 0.065376, 0.175532, 0.161345, 0.347812, 0.109455, 0.104924, 0.122698]"
NS(=O)(=O)c1cncc(OC2CC2)c1Br,"[-0.792424, 1.286194, -0.668783, -0.668783, -0.179685, 0.087005, -0.345722, 0.01199, 0.192389, -0.238539, 0.154602, -0.263515, -0.263515, 0.037305, -0.033962, 0.418903, 0.418903, 0.105184, 0.127013, 0.089363, 0.131519, 0.131519, 0.131519, 0.131519]"
CC(O)(c1cccc(Br)c1)C1([NH3+])CCCC1,"[-0.427489, 0.275082, -0.601744, 0.031636, -0.134722, -0.063906, -0.15199, 0.122984, -0.141867, -0.183576, 0.213509, -0.492431, -0.218602, -0.118853, -0.110992, -0.214884, 0.132709, 0.132144, 0.142469, 0.429965, 0.115759, 0.118867, 0.132601, 0.122337, 0.384774, 0.397011, 0.397052, 0.11406, 0.101844, 0.075571, 0.075194, 0.075629, 0.065934, 0.091961, 0.111964]"
Cc1sc2nc(C[NH+]3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,"[-0.354933, 0.056893, 0.024232, 0.182868, -0.451806, 0.426043, -0.176397, 0.01393, -0.08942, 0.045269, -0.352495, 0.045269, -0.08942, -0.396973, 0.579495, -0.645144, -0.210075, -0.013764, 0.074568, -0.137191, -0.099963, -0.104618, -0.099963, -0.137191, 0.131682, 0.131682, 0.131682, 0.179921, 0.179921, 0.33682, 0.136719, 0.136719, 0.083732, 0.083732, 0.083732, 0.083732, 0.136719, 0.136719, 0.388314, 0.113281, 0.108111, 0.106174, 0.108111, 0.113281]"
O=c1c(Cc2ccccc2F)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.622947, 0.504116, -0.299363, -0.149317, -0.015817, -0.130486, -0.115963, -0.080381, -0.235027, 0.240935, -0.158571, 0.472968, -0.47566, -0.356759, 0.265645, -0.196637, 0.264296, -0.190616, -0.023284, -0.159603, 0.109796, -0.445839, 0.029237, -0.394468, -0.006507, 0.114962, 0.114962, 0.105943, 0.108724, 0.114241, 0.145461, 0.462163, 0.381267, 0.137877, 0.121594, 0.127799, 0.091366, 0.143893]"
CCC1=C(C(=O)N(C)Cc2cnccn2)Cc2ccccc2O1,"[-0.316026, -0.146964, 0.234632, -0.225304, 0.515887, -0.642656, -0.108113, -0.230865, -0.096228, 0.205224, 0.025734, -0.331617, 0.053965, 0.061449, -0.364456, -0.136798, 0.001134, -0.12785, -0.122519, -0.081904, -0.209904, 0.202942, -0.234343, 0.104063, 0.104063, 0.104063, 0.095612, 0.095612, 0.116276, 0.116276, 0.116276, 0.110984, 0.110984, 0.111194, 0.113503, 0.115666, 0.095318, 0.095318, 0.11639, 0.106953, 0.107796, 0.138229]"
Cn1cc(S(=O)(=O)Nc2nc(C3CC3)cs2)cc1C(N)=O,"[-0.252833, 0.102075, -0.01472, -0.227215, 1.241811, -0.621923, -0.621923, -0.547819, 0.378636, -0.564798, 0.232589, -0.057374, -0.225189, -0.225189, -0.329993, 0.018594, -0.167553, -0.030118, 0.614937, -0.691819, -0.71423, 0.141465, 0.141465, 0.141465, 0.180474, 0.394856, 0.094888, 0.116392, 0.116392, 0.116392, 0.116392, 0.174412, 0.167167, 0.401147, 0.401147]"
Cc1noc2ncnc(SCC(=O)C(C)(C)C)c12,"[-0.399084, 0.299716, -0.302873, -0.093892, 0.405854, -0.487372, 0.303854, -0.418301, 0.253342, 0.014096, -0.294358, 0.484566, -0.51316, 0.157879, -0.381635, -0.380352, -0.375305, -0.221996, 0.149766, 0.153766, 0.151053, 0.11504, 0.171851, 0.134726, 0.112027, 0.110483, 0.119979, 0.128645, 0.117225, 0.11612, 0.127659, 0.120355, 0.120325]"
CCn1c2c(c(=O)n3ncc(C(=O)NCCCOC)c13)CN(C)CC2,"[-0.357256, 0.021527, -0.064869, 0.215477, -0.216084, 0.493423, -0.627013, 0.014575, -0.389089, 0.042446, -0.260929, 0.584674, -0.671697, -0.38853, 0.03894, -0.203962, 0.069421, -0.328338, -0.127749, 0.209643, -0.027347, -0.215691, -0.232036, -0.015198, -0.232619, 0.129105, 0.119129, 0.110767, 0.105256, 0.085974, 0.162364, 0.351297, 0.081521, 0.077754, 0.086376, 0.094643, 0.055798, 0.068718, 0.1036, 0.08806, 0.087222, 0.0853, 0.067287, 0.105798, 0.086903, 0.108957, 0.061832, 0.091608, 0.123772, 0.129236]"
Cc1cncc(C(=O)OC(C)c2c(F)cccc2-n2cncn2)c1,"[-0.375932, 0.1263, 0.059663, -0.405949, 0.099664, -0.110883, 0.599984, -0.579849, -0.29677, 0.24068, -0.392935, -0.149521, 0.273012, -0.141966, -0.21929, -0.040119, -0.183528, 0.117074, 0.11607, 0.127311, -0.506868, 0.169942, -0.360015, -0.087406, 0.128538, 0.128538, 0.128538, 0.103466, 0.10506, 0.0677, 0.127705, 0.127705, 0.127705, 0.157596, 0.12279, 0.143976, 0.172677, 0.148544, 0.130792]"
CC1=c2cc(C)cc(S(=O)(=O)Nc3ccccc3)c2=NC(=O)C1,"[-0.421955, 0.323044, -0.088154, -0.12698, 0.141927, -0.378055, -0.028436, -0.211729, 1.224409, -0.642079, -0.642079, -0.53982, 0.268325, -0.217587, -0.075954, -0.144434, -0.075954, -0.217587, 0.323808, -0.583614, 0.652486, -0.684693, -0.382008, 0.157201, 0.157201, 0.157201, 0.14188, 0.129978, 0.129978, 0.129978, 0.14353, 0.382655, 0.126447, 0.109667, 0.106702, 0.109667, 0.126447, 0.209293, 0.209293]"
CC(C)C1C(C(=O)[O-])CC(=O)N1c1nccs1,"[-0.364739, 0.072249, -0.364739, 0.090293, -0.148252, 0.717917, -0.821146, -0.811361, -0.288811, 0.593551, -0.650498, -0.237608, 0.27562, -0.429413, 0.03736, -0.208282, 0.064592, 0.106816, 0.106816, 0.106816, 0.06117, 0.106816, 0.106816, 0.106816, 0.056056, 0.113666, 0.139189, 0.139189, 0.136704, 0.186398]"
Cc1nc2ccccn2c1CSc1nnc(C)n1CC(N)=O,"[-0.381221, 0.233572, -0.64099, 0.301672, -0.20086, -0.062079, -0.163443, 0.007205, 0.008654, -0.00154, -0.174265, -0.061589, 0.212223, -0.358802, -0.429434, 0.360876, -0.42587, -0.069697, -0.177889, 0.638837, -0.680171, -0.705304, 0.133482, 0.133482, 0.133482, 0.148702, 0.125019, 0.139152, 0.110173, 0.140699, 0.140699, 0.15496, 0.15496, 0.15496, 0.157729, 0.157729, 0.392444, 0.392444]"
[NH3+]C1(c2nc3cc(Br)ccc3o2)CC1,"[-0.488914, 0.202713, 0.342553, -0.475122, 0.153549, -0.201102, 0.107276, -0.134392, -0.135594, -0.158828, 0.169657, -0.201965, -0.256772, -0.261695, 0.416778, 0.416778, 0.416778, 0.159686, 0.137365, 0.157395, 0.158464, 0.158464, 0.158464, 0.158464]"
s1c(SC2=C(O)CC(c3ccccc3)CC2=O)nnc1N,"[-0.007182, 0.089036, -0.033505, -0.27502, 0.426919, -0.478489, -0.288071, 0.024896, 0.076721, -0.161602, -0.091455, -0.111583, -0.096994, -0.153751, -0.29118, 0.505006, -0.625484, -0.272973, -0.466326, 0.402605, -0.63036, 0.479385, 0.14811, 0.143744, 0.073804, 0.111895, 0.103025, 0.104619, 0.108113, 0.113963, 0.122076, 0.130741, 0.404962, 0.414354]"
CCC(=O)C([NH3+])Cc1cccc(Br)c1,"[-0.30538, -0.215364, 0.476394, -0.499762, 0.076443, -0.480397, -0.232555, 0.121806, -0.158635, -0.059435, -0.156152, 0.124233, -0.148932, -0.207738, 0.107096, 0.107096, 0.107096, 0.12077, 0.12077, 0.130781, 0.406122, 0.406122, 0.406122, 0.124574, 0.124574, 0.115769, 0.114084, 0.129925, 0.144573]"
NS(=O)(=O)c1c(OC2CC2)cncc1C(F)(F)F,"[-0.782775, 1.271084, -0.648872, -0.632981, -0.174268, 0.230446, -0.243843, 0.154537, -0.272085, -0.2549, 0.020356, -0.320349, 0.072764, -0.13676, 0.767875, -0.241417, -0.239882, -0.253439, 0.403957, 0.403957, 0.088878, 0.130907, 0.130907, 0.130907, 0.130907, 0.134764, 0.129327]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CCCCCC,"[1.253709, -1.008113, -0.991736, -0.97448, -0.148152, 1.273529, -1.015477, -1.019653, -1.00658, -0.590414, -0.125659, -0.111004, -0.136652, -0.129067, -0.082496, -0.327416, 0.336712, 0.055001, 0.036488, 0.048604, 0.07077, 0.048447, 0.05731, 0.065948, 0.057359, 0.054226, 0.056814, 0.091034, 0.088351, 0.072598]"
CC(C)C(C(=O)N1CCCCC1)n1nnc2ccccc2c1=O,"[-0.365976, 0.087979, -0.365976, -0.043803, 0.464935, -0.681282, -0.135651, -0.02195, -0.145471, -0.118601, -0.145471, -0.02195, -0.020968, 0.012169, -0.279181, 0.177507, -0.136703, -0.050073, -0.073798, -0.071369, -0.104775, 0.472953, -0.573052, 0.113452, 0.113452, 0.113452, 0.059485, 0.113452, 0.113452, 0.113452, 0.103982, 0.074861, 0.074861, 0.084507, 0.084507, 0.070669, 0.070669, 0.084507, 0.084507, 0.074861, 0.074861, 0.137277, 0.129649, 0.128759, 0.121833]"
C=CC[N@@H+]1COc2c(cc3c4c(c(=O)oc3c2C)CCC4)C1,"[-0.304867, -0.073208, -0.04641, -0.041409, 0.113715, -0.223939, 0.164854, -0.033578, -0.137723, -0.084854, 0.132399, -0.143417, 0.586601, -0.651553, -0.250267, 0.200398, -0.032635, -0.344618, -0.129367, -0.109248, -0.16876, -0.070388, 0.144091, 0.144091, 0.121812, 0.133572, 0.133572, 0.346964, 0.132033, 0.132033, 0.139242, 0.126488, 0.126488, 0.126488, 0.087249, 0.087249, 0.079872, 0.079872, 0.105849, 0.105849, 0.147732, 0.147732]"
CC(C[NH3+])[NH+](C)Cc1ncc(Br)cc1Br,"[-0.422123, 0.130287, -0.025454, -0.438261, 0.015373, -0.248897, -0.135361, 0.175886, -0.337061, 0.052613, 0.08897, -0.084823, -0.128448, 0.037359, -0.051898, 0.140577, 0.140577, 0.140577, 0.128036, 0.124785, 0.124785, 0.403261, 0.403261, 0.403261, 0.308101, 0.151788, 0.151788, 0.151788, 0.147647, 0.147647, 0.125232, 0.178727]"
Clc1c(C2([NH2+]C(CCC(=O)OC)C)C(=O)CCCC2)cccc1,"[-0.079073, 0.097296, -0.052991, 0.112136, -0.290337, 0.2009, -0.169322, -0.293905, 0.665817, -0.611609, -0.275031, -0.127241, -0.392643, 0.449097, -0.502812, -0.263377, -0.118787, -0.112353, -0.209932, -0.096755, -0.093991, -0.059802, -0.153548, 0.323576, 0.353519, 0.099303, 0.0989, 0.107655, 0.147566, 0.137653, 0.107552, 0.119889, 0.108401, 0.118773, 0.135348, 0.134421, 0.144236, 0.134146, 0.069476, 0.092092, 0.085953, 0.083106, 0.1219, 0.128531, 0.137398, 0.120225, 0.12454, 0.144102]"
Cc1occc1C(=O)Nc1nc(SCc2ccc(F)cc2)ns1,"[-0.424941, 0.337234, -0.161122, 0.021168, -0.218816, -0.225214, 0.577007, -0.550456, -0.389559, 0.370337, -0.534565, 0.362404, -0.077445, -0.177457, 0.08305, -0.113809, -0.233594, 0.300344, -0.17116, -0.231837, -0.109366, -0.510604, 0.135767, 0.149101, 0.147541, 0.154926, 0.143252, 0.176876, 0.381513, 0.12065, 0.121286, 0.125503, 0.151241, 0.150287, 0.120457]"
Fc1ccc(C(=O)CCC[NH+]2CCC([NH2+]C)(C(=O)N)CC2)cc1,"[-0.161988, 0.327656, -0.23273, -0.051012, -0.087438, 0.493429, -0.559548, -0.258238, -0.13799, -0.044329, -0.016188, -0.031513, -0.251243, 0.12516, -0.180392, -0.216091, 0.562638, -0.64426, -0.673464, -0.234097, -0.030132, -0.060423, -0.230605, 0.158208, 0.115799, 0.133447, 0.131599, 0.089208, 0.095578, 0.108693, 0.126894, 0.333028, 0.124934, 0.127507, 0.147334, 0.144758, 0.366072, 0.360217, 0.155004, 0.152051, 0.138282, 0.402866, 0.397435, 0.128292, 0.135204, 0.130514, 0.11076, 0.12415, 0.154968]"
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C3CC=CC[C@@]23CC1,"[-0.595315, 0.591499, -0.277263, 0.203286, -0.176076, -0.078152, -0.105366, -0.078152, -0.176076, 0.58727, -0.573318, -0.211543, -0.195807, 0.134317, -0.223161, 0.06044, -0.144885, -0.119501, -0.117365, -0.181063, 0.197205, -0.204491, -0.178594, 0.133112, 0.116649, 0.11416, 0.116649, 0.133112, 0.094762, 0.137835, 0.102884, 0.102884, 0.103379, 0.103243, 0.103016, 0.103016, 0.100623, 0.100623, 0.098082, 0.098082]"
NC(=O)c1ncc(S(N)(=O)=O)cc1OC1CC1,"[-0.66549, 0.602145, -0.685305, 0.026825, -0.293808, 0.091111, -0.131582, 1.271171, -0.820796, -0.644993, -0.649393, -0.126187, 0.22945, -0.293239, 0.166494, -0.277545, -0.263335, 0.400224, 0.355656, 0.120889, 0.404606, 0.415626, 0.171392, 0.078435, 0.123149, 0.136532, 0.123209, 0.13476]"
CCc1cc(=O)n(CC(O)c2ccc(F)cc2)c(N2CCOCC2)n1,"[-0.31758, -0.14894, 0.338672, -0.4079, 0.544444, -0.669662, -0.152218, -0.080091, 0.194544, -0.57716, 0.002516, -0.101657, -0.233186, 0.293445, -0.17325, -0.233186, -0.101657, 0.446573, -0.245295, -0.054645, 0.050623, -0.361038, 0.050623, -0.054645, -0.513565, 0.106386, 0.106386, 0.106386, 0.102957, 0.102957, 0.153616, 0.105149, 0.105149, 0.045376, 0.426938, 0.115678, 0.147426, 0.147426, 0.115678, 0.087105, 0.087105, 0.067078, 0.067078, 0.067078, 0.067078, 0.087105, 0.087105]"
CCCc1cc(=O)oc2c1c(=O)n(C)c(=O)n2C,"[-0.326003, -0.070234, -0.185717, 0.260998, -0.395635, 0.643729, -0.612625, -0.251861, 0.424841, -0.326874, 0.537306, -0.577636, -0.181266, -0.205406, 0.613436, -0.612703, -0.162763, -0.202797, 0.101805, 0.101805, 0.101805, 0.071711, 0.071711, 0.113561, 0.113561, 0.167402, 0.127364, 0.127364, 0.127364, 0.135252, 0.135252, 0.135252]"
O1c2c(cc(C#N)cc2)[C@@H]2[N@@H+](C)CCO[C@H]2C1(C)C,"[-0.284646, 0.26037, -0.066475, -0.115651, 0.002978, 0.332472, -0.547187, -0.075595, -0.2055, 0.018301, 0.019163, -0.24792, -0.09298, 0.028156, -0.302764, 0.036953, 0.347073, -0.422087, -0.430974, 0.146356, 0.136663, 0.154873, 0.137748, 0.3369, 0.139996, 0.169811, 0.150659, 0.138966, 0.138964, 0.106604, 0.084029, 0.096564, 0.131035, 0.131575, 0.134302, 0.139022, 0.134866, 0.137381]"
CCC(O)C(O)(c1ccccc1)c1nc2ccccc2s1,"[-0.314978, -0.154174, 0.190292, -0.61926, 0.199028, -0.613672, 0.012067, -0.129167, -0.093067, -0.103047, -0.093067, -0.129167, 0.149123, -0.390821, 0.176104, -0.161149, -0.094982, -0.095596, -0.128433, -0.014167, -0.010356, 0.100829, 0.100829, 0.100829, 0.080549, 0.080549, 0.066762, 0.426486, 0.435462, 0.110205, 0.109938, 0.107772, 0.109938, 0.110205, 0.128896, 0.109937, 0.111763, 0.127537]"
COC(=O)c1nc(-c2ccc(C)cc2)oc1N1CCOCC1,"[-0.125428, -0.276707, 0.581417, -0.624704, -0.162475, -0.48235, 0.359445, -0.027208, -0.111812, -0.162623, 0.17278, -0.380807, -0.160726, -0.097683, -0.232373, 0.329291, -0.092904, -0.071639, 0.047173, -0.353267, 0.045474, -0.068164, 0.110502, 0.110502, 0.110502, 0.114694, 0.119421, 0.122552, 0.122552, 0.122552, 0.119421, 0.114694, 0.104238, 0.104238, 0.077736, 0.077736, 0.077736, 0.077736, 0.104238, 0.104238]"
C=CCN(C(=O)CC[C@H]1CCCO1)c1nc(-c2ccccc2)cs1,"[-0.323499, -0.055438, -0.025994, -0.165427, 0.554748, -0.562253, -0.265579, -0.18867, 0.22199, -0.184454, -0.149292, 0.077302, -0.401318, 0.273679, -0.461103, 0.186296, 0.040639, -0.135468, -0.096832, -0.103645, -0.096832, -0.135468, -0.291382, 0.05362, 0.141839, 0.141839, 0.10913, 0.105872, 0.105872, 0.121647, 0.121647, 0.089261, 0.089261, 0.038298, 0.08694, 0.08694, 0.0831, 0.0831, 0.055399, 0.055399, 0.110355, 0.107822, 0.104686, 0.107822, 0.110355, 0.177797]"
S(c1nccn1C)c1c([N+](=O)[O-])c(=O)[nH]cc1C,"[-0.020954, 0.196129, -0.490356, -0.045697, -0.116134, 0.047704, -0.230752, 0.045901, -0.163966, 0.606461, -0.365932, -0.384197, 0.51703, -0.680459, -0.272768, 0.071517, 0.04541, -0.371054, 0.130965, 0.153002, 0.129932, 0.129932, 0.129932, 0.405342, 0.155843, 0.125724, 0.125724, 0.125724]"
COc1c(C)cc(C)cc1S(=O)(=O)N(C)CC(=O)[O-],"[-0.124334, -0.276458, 0.187595, 0.083126, -0.364445, -0.179733, 0.168074, -0.375086, -0.146197, -0.203001, 1.162855, -0.617869, -0.650576, -0.229872, -0.209193, -0.165316, 0.730002, -0.827118, -0.81612, 0.103106, 0.103106, 0.103106, 0.126531, 0.126531, 0.126531, 0.127098, 0.124207, 0.124207, 0.124207, 0.110226, 0.115243, 0.115243, 0.115243, 0.10454, 0.10454]"
CC1CC(C[NH3+])(c2ccccc2Br)C1,"[-0.350209, 0.098725, -0.248881, 0.093057, -0.0167, -0.43936, 0.015217, -0.130719, -0.091172, -0.087138, -0.142392, 0.059083, -0.11969, -0.248881, 0.102302, 0.102302, 0.102302, 0.046588, 0.097863, 0.097863, 0.097495, 0.097495, 0.398429, 0.398429, 0.398429, 0.118193, 0.111569, 0.118498, 0.125575, 0.097863, 0.097863]"
S=c1n(CC=C)c([C@@H](C[C@@H](O)C)CC(C)C)n[nH]1,"[-0.747336, 0.356293, -0.111368, -0.011126, -0.063106, -0.310118, 0.258486, -0.034545, -0.243847, 0.31037, -0.659059, -0.403742, -0.189475, 0.131624, -0.362287, -0.362287, -0.329924, -0.146552, 0.106176, 0.106176, 0.112694, 0.144561, 0.144561, 0.071859, 0.097295, 0.097295, 0.02335, 0.432834, 0.121029, 0.121029, 0.121029, 0.084229, 0.084229, 0.043486, 0.102258, 0.102258, 0.102258, 0.102258, 0.102258, 0.102258, 0.392618]"
[NH3+]C1C=C(c2ccc(-c3ccccc3F)cc2)CC1,"[-0.477177, 0.21683, -0.254568, 0.076507, 0.047843, -0.130814, -0.137146, 0.078874, -0.066119, -0.115425, -0.12151, -0.069389, -0.232664, 0.251037, -0.16055, -0.137146, -0.130814, -0.160057, -0.184346, 0.395254, 0.395254, 0.395254, 0.06825, 0.136761, 0.112479, 0.115056, 0.116746, 0.111508, 0.11109, 0.146445, 0.115056, 0.112479, 0.090331, 0.090331, 0.097169, 0.097169]"
CCC(C)N(C)C(=O)c1nc(C(C)C)ncc1N,"[-0.322476, -0.133383, 0.167325, -0.390909, -0.133866, -0.226567, 0.474625, -0.667793, 0.045428, -0.47247, 0.365493, 0.034511, -0.349215, -0.349215, -0.427035, 0.044636, 0.193338, -0.654594, 0.104054, 0.104054, 0.104054, 0.079834, 0.079834, 0.061318, 0.120487, 0.120487, 0.120487, 0.119028, 0.119028, 0.119028, 0.063961, 0.106246, 0.106246, 0.106246, 0.106246, 0.106246, 0.106246, 0.123002, 0.363015, 0.363015]"
s1c2c(nc1N)c1c3c(c2)C[C@H]2[N@@H+](C)CC[C@@]34[C@@H](O1)[C@@H](O)CC[C@H]24,"[-0.055823, -0.005729, 0.090719, -0.596837, 0.430747, -0.65078, 0.151217, -0.146335, 0.086957, -0.219388, -0.221429, 0.094496, 0.012046, -0.248351, -0.031675, -0.210141, 0.05086, 0.087252, -0.305041, 0.201064, -0.616385, -0.189371, -0.150915, -0.076555, 0.408916, 0.399551, 0.132377, 0.120512, 0.11621, 0.106168, 0.323681, 0.142328, 0.153517, 0.144011, 0.113024, 0.124254, 0.122499, 0.106146, 0.088582, 0.059929, 0.393779, 0.093015, 0.090206, 0.091597, 0.087565, 0.101531]"
O=c1c(Br)cccc(Br)c1O,"[-0.561729, 0.31813, 0.016063, -0.11154, -0.066835, -0.065516, -0.075171, 0.022827, -0.092932, 0.204629, -0.461243, 0.153709, 0.131117, 0.139468, 0.449023]"
C[NH+](C)C1CCC(NC(=O)Cc2csc(N3CCNC3=O)n2)C1,"[-0.243237, 0.031351, -0.243237, 0.136451, -0.18692, -0.172347, 0.201152, -0.445911, 0.612006, -0.697577, -0.325194, 0.258648, -0.309483, 0.043306, 0.299819, -0.217951, -0.01769, 0.025211, -0.432034, 0.659482, -0.681977, -0.537718, -0.251639, 0.142555, 0.142555, 0.142555, 0.334727, 0.142555, 0.142555, 0.142555, 0.09417, 0.096677, 0.096677, 0.090272, 0.090272, 0.057046, 0.35112, 0.144717, 0.144717, 0.186412, 0.093118, 0.093118, 0.083515, 0.083515, 0.383487, 0.1083, 0.1083]"
O=C1C=C(OC)C=C2[C@]1(O)C[C@@H]1C(C)(C)c3c(cccc3)[C@@H]1[C@H]2O,"[-0.590981, 0.437464, -0.441921, 0.358661, -0.175411, -0.14049, -0.257989, 0.014802, 0.220483, -0.615187, -0.238692, -0.043429, 0.172536, -0.383466, -0.383466, 0.007673, 0.030334, -0.145279, -0.114526, -0.113968, -0.140075, -0.116013, 0.211374, -0.622451, 0.153878, 0.119122, 0.119122, 0.119122, 0.151586, 0.443919, 0.099079, 0.099079, 0.070606, 0.112545, 0.112545, 0.112545, 0.112545, 0.112545, 0.112545, 0.104783, 0.10576, 0.10473, 0.108784, 0.094144, 0.067419, 0.433615]"
O=C1C2=C(OC(C)(C)CC2)C2(OC2)C2=C1CCCC2,"[-0.608012, 0.422324, -0.201692, 0.200497, -0.256944, 0.388488, -0.427166, -0.426713, -0.223776, -0.115367, 0.138479, -0.302522, -0.065851, 0.031696, -0.08597, -0.139938, -0.120352, -0.120308, -0.160464, 0.135787, 0.125026, 0.129973, 0.130081, 0.125444, 0.124636, 0.108649, 0.099903, 0.089848, 0.084898, 0.131593, 0.135385, 0.083016, 0.08115, 0.073867, 0.074371, 0.076018, 0.074774, 0.090521, 0.098649]"
Clc1c2c(ccc1)N1C(NC2=O)CC[NH2+]CC1,"[-0.120155, 0.172353, -0.219181, 0.202165, -0.219409, -0.025218, -0.203999, -0.236282, 0.255225, -0.472107, 0.586441, -0.696174, -0.234964, 0.001659, -0.21709, -0.029104, -0.053031, 0.135499, 0.124163, 0.135242, 0.037643, 0.374189, 0.136843, 0.12848, 0.109575, 0.1113, 0.382938, 0.382548, 0.119167, 0.117574, 0.091104, 0.122605]"
COc1cc2nc(CC3CC3)[nH]c(=O)c2c(OC)c1OC,"[-0.13241, -0.186618, 0.219592, -0.347467, 0.289566, -0.560437, 0.463413, -0.252375, 0.013379, -0.242298, -0.244757, -0.414471, 0.591745, -0.685362, -0.273735, 0.197159, -0.177252, -0.135014, 0.000759, -0.233229, -0.136832, 0.118763, 0.112786, 0.1118, 0.140939, 0.120073, 0.113312, 0.085204, 0.114797, 0.111919, 0.113005, 0.109995, 0.375729, 0.103186, 0.105865, 0.107558, 0.096137, 0.108626, 0.096949]"
CC(=O)N1CC(CCCc2cnccn2)(C(=O)[O-])C1,"[-0.486153, 0.606858, -0.705109, -0.191076, -0.067939, -0.005556, -0.157253, -0.115572, -0.196953, 0.247541, 0.009981, -0.341262, 0.042041, 0.068127, -0.397053, 0.692598, -0.827492, -0.820974, -0.067939, 0.158957, 0.158957, 0.158957, 0.091259, 0.091259, 0.090297, 0.090297, 0.075796, 0.075796, 0.100371, 0.100371, 0.119412, 0.109809, 0.109131, 0.091259, 0.091259]"
CC(C)NC(=O)CN1C(O)c2ccccc2S1(=O)=O,"[-0.394555, 0.271264, -0.394555, -0.443219, 0.577406, -0.657879, -0.148981, -0.37912, 0.305851, -0.599366, 0.011482, -0.113303, -0.055764, -0.089337, -0.059616, -0.149349, 1.184859, -0.630108, -0.630108, 0.115376, 0.115376, 0.115376, 0.04396, 0.115376, 0.115376, 0.115376, 0.352814, 0.130692, 0.130692, 0.068278, 0.44229, 0.139108, 0.124387, 0.129364, 0.14056]"
Cc1nn(C)c2nc(N3CCNC(=O)C3C(C)C)sc12,"[-0.380213, 0.240041, -0.532001, 0.165164, -0.239872, 0.230923, -0.535261, 0.288361, -0.128, -0.033539, -0.001089, -0.390448, 0.55298, -0.707132, -0.04335, 0.089624, -0.364299, -0.364299, 0.006974, -0.225282, 0.13169, 0.13169, 0.13169, 0.127102, 0.127102, 0.127102, 0.088926, 0.088926, 0.097378, 0.097378, 0.383281, 0.112652, 0.060948, 0.110809, 0.110809, 0.110809, 0.110809, 0.110809, 0.110809]"
Nn1c(-c2ccccc2F)nc2ccc(F)c(F)c12,"[-0.57191, 0.137513, 0.279641, -0.115005, -0.089954, -0.120024, -0.047933, -0.232871, 0.276016, -0.156891, -0.580778, 0.159977, -0.144374, -0.215277, 0.165456, -0.138923, 0.101951, -0.120446, -0.043974, 0.336927, 0.336927, 0.112433, 0.11762, 0.115581, 0.153869, 0.134198, 0.150252]"
Clc1ccc(-c2nncnc2N2CC[NH2+]CC2)cc1,"[-0.145751, 0.157638, -0.152606, -0.111758, 0.018204, 0.083447, -0.214745, -0.360496, 0.252537, -0.413147, 0.289159, -0.088573, -0.078565, -0.044006, -0.184815, -0.036083, -0.071562, -0.111332, -0.151937, 0.145227, 0.137487, 0.120466, 0.108017, 0.108017, 0.12423, 0.12423, 0.374754, 0.374754, 0.12423, 0.12423, 0.108017, 0.108017, 0.137487, 0.145227]"
CCC(CO)NC(=O)Cc1noc2c(C(C)C)cc(N)cc12,"[-0.320594, -0.149932, 0.127406, 0.06873, -0.634863, -0.446069, 0.618175, -0.728194, -0.322753, 0.222387, -0.343527, -0.09063, 0.111789, 0.016015, 0.103896, -0.360131, -0.360131, -0.24264, 0.295548, -0.716739, -0.252796, -0.068322, 0.103341, 0.103341, 0.103341, 0.084521, 0.084521, 0.087627, 0.067637, 0.067637, 0.434267, 0.366509, 0.15609, 0.15609, 0.057133, 0.107246, 0.107246, 0.107246, 0.107246, 0.107246, 0.107246, 0.132031, 0.35066, 0.35066, 0.124486]"
BrC1=CC(O)(CC(=O)N)C=C(Br)C1=O,"[-0.094478, -0.006452, -0.144964, 0.381006, -0.61455, -0.384958, 0.673113, -0.668291, -0.700276, -0.12858, -0.006518, -0.092762, 0.435115, -0.509581, 0.157085, 0.407187, 0.167596, 0.161479, 0.400474, 0.394474, 0.173881]"
Fc1c(/C=C2/C(=O)/C(=C/c3c(F)cccc3)CN(C=O)C2)cccc1,"[-0.15634, 0.251522, -0.027926, -0.069001, -0.059604, 0.436552, -0.567612, -0.059604, -0.069001, -0.027926, 0.251522, -0.15634, -0.229851, -0.05994, -0.117981, -0.111944, -0.06059, -0.117931, 0.382253, -0.615394, -0.06059, -0.111944, -0.117981, -0.05994, -0.229851, 0.12598, 0.12598, 0.149359, 0.113769, 0.114762, 0.123327, 0.102941, 0.102941, 0.099287, 0.102941, 0.102941, 0.123327, 0.114762, 0.113769, 0.149359]"
CCC(NC(=O)c1cn2nc(Cl)ccc2n1)c1cccs1,"[-0.321661, -0.127862, 0.155498, -0.42233, 0.559334, -0.664946, 0.068963, -0.155913, 0.194781, -0.31972, 0.272874, -0.089277, -0.179732, -0.092896, 0.262117, -0.531314, -0.029374, -0.176886, -0.123308, -0.202219, 0.050018, 0.10363, 0.10363, 0.10363, 0.085029, 0.085029, 0.079332, 0.351927, 0.182629, 0.176793, 0.176231, 0.137513, 0.128388, 0.160092]"
COc1ccc(C(Sc2ccccc2N)C(O)C(=O)[O-])cc1,"[-0.126827, -0.258656, 0.260706, -0.231672, -0.109102, 0.035194, -0.056134, -0.209724, -0.056998, -0.101505, -0.159956, -0.073473, -0.231273, 0.279754, -0.674925, 0.11897, -0.618964, 0.651747, -0.779048, -0.792892, -0.109102, -0.231672, 0.10467, 0.10467, 0.10467, 0.127753, 0.104084, 0.08301, 0.105507, 0.105564, 0.106566, 0.127206, 0.34238, 0.34238, 0.083388, 0.401864, 0.104084, 0.127753]"
O=C(CO)c1c(-c2ccccc2)[nH]c2ccccc12,"[-0.571153, 0.44652, 0.007308, -0.602931, -0.250068, 0.207124, 0.02698, -0.130188, -0.093881, -0.094434, -0.093881, -0.130188, -0.296804, 0.169934, -0.191731, -0.10888, -0.117001, -0.146682, -0.007938, 0.094531, 0.094531, 0.399827, 0.118312, 0.109416, 0.106244, 0.109416, 0.118312, 0.373054, 0.134361, 0.108193, 0.105998, 0.105701]"
FC(F)(F)[C@@H]([NH2+][C@H](C(=O)NCC#N)CC(C)C)c1ccccc1,"[-0.236069, 0.736649, -0.237318, -0.233236, -0.1048, -0.208177, 0.018954, 0.527492, -0.603914, -0.370831, -0.034099, 0.348682, -0.519246, -0.22123, 0.131487, -0.37198, -0.361595, 0.027959, -0.137474, -0.080731, -0.081253, -0.083541, -0.128158, 0.180643, 0.362766, 0.354704, 0.109321, 0.361841, 0.186975, 0.152993, 0.107208, 0.110577, 0.03923, 0.111235, 0.102403, 0.112216, 0.10565, 0.109826, 0.108171, 0.133892, 0.115047, 0.109501, 0.114141, 0.134092]"
S([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])C1CCCCC1,"[-0.243364, 0.112344, -0.31896, 0.097675, 0.054749, -0.57973, 0.115025, -0.623511, 0.153385, -0.620879, 0.084296, -0.45922, 0.052143, -0.150515, -0.118074, -0.122423, -0.11739, -0.161846, 0.093691, 0.071797, 0.070965, 0.074669, 0.438875, 0.06229, 0.406546, 0.083371, 0.438001, 0.123319, 0.403074, 0.384053, 0.401341, 0.069921, 0.07969, 0.085274, 0.070968, 0.066474, 0.064345, 0.063848, 0.071825, 0.067961, 0.074787, 0.079209]"
O=C([O-])c1nc(I)c(Cl)cc1F,"[-0.790266, 0.68999, -0.784884, 0.014112, -0.338482, 0.127798, -0.076859, 0.112584, -0.073225, -0.211281, 0.259377, -0.130972, 0.202108]"
O=C(N=C1N=c2ccccc2=N1)c1c(O)n2c3c(cccc3c1=O)CC2,"[-0.616089, 0.637008, -0.445806, 0.554015, -0.512567, 0.272852, -0.168355, -0.02381, -0.02381, -0.168355, 0.272852, -0.512567, -0.414751, 0.487585, -0.474595, -0.112948, 0.116108, 0.045557, -0.1182, -0.105847, -0.091415, -0.109435, 0.430779, -0.581938, -0.169052, -0.024411, 0.147682, 0.139027, 0.139027, 0.147682, 0.470387, 0.127727, 0.117987, 0.112012, 0.11214, 0.11214, 0.115694, 0.115694]"
Cc1cc(OCC#N)nc(N2CCc3ccccc3C2)n1,"[-0.408344, 0.40491, -0.423071, 0.472715, -0.244829, 0.006062, 0.350203, -0.495205, -0.542777, 0.511789, -0.192564, -0.016854, -0.190984, 0.062299, -0.158756, -0.108665, -0.111043, -0.149688, 0.026389, -0.061361, -0.577487, 0.126266, 0.140306, 0.139137, 0.168646, 0.143617, 0.155948, 0.086254, 0.082447, 0.10214, 0.091379, 0.11226, 0.106353, 0.106196, 0.114535, 0.083536, 0.08824]"
C#CCN1C(=O)C(C(C)C)Oc2c(OCC)cc(CO)cc21,"[-0.379983, -0.013243, 0.004062, -0.137266, 0.477664, -0.585278, 0.055494, 0.080711, -0.367458, -0.356599, -0.239373, 0.041049, 0.180699, -0.239628, 0.117566, -0.36774, -0.292861, 0.092094, 0.099646, -0.610337, -0.275171, 0.091968, 0.280728, 0.13082, 0.13082, 0.091175, 0.059351, 0.106431, 0.106431, 0.106431, 0.106431, 0.106431, 0.106431, 0.068472, 0.068472, 0.117035, 0.117035, 0.117035, 0.110856, 0.062121, 0.062121, 0.435651, 0.133708]"
COCC(OC(=O)c1ccn2cncc2c1)C(C)C,"[-0.129456, -0.302627, 0.007443, 0.138546, -0.296172, 0.604871, -0.623819, -0.074604, -0.163947, -0.009708, 0.053146, 0.084065, -0.478262, -0.069055, 0.102116, -0.118244, 0.057377, -0.359723, -0.359723, 0.093941, 0.093941, 0.093941, 0.074067, 0.074067, 0.060371, 0.136909, 0.150245, 0.149962, 0.1408, 0.14926, 0.060463, 0.109968, 0.109968, 0.109968, 0.109968, 0.109968, 0.109968]"
Cc1noc(C[NH2+]C2CC3CCC2(C)C3(C)C)n1,"[-0.42248, 0.430368, -0.342913, -0.075367, 0.402453, -0.117593, -0.175715, 0.060342, -0.307342, -0.063042, -0.350291, -0.444064, 0.184206, -0.375489, 0.168676, -0.375142, -0.380915, -0.510984, 0.1642, 0.158119, 0.161424, 0.203975, 0.134002, 0.313378, 0.382416, 0.111985, 0.184644, 0.178749, 0.096821, 0.148295, 0.140819, 0.14346, 0.133403, 0.122003, 0.124867, 0.113012, 0.098276, 0.117239, 0.116882, 0.116309, 0.11794, 0.113076]"
COC(=O)C(OC(=O)c1ccnc(C)n1)C(C)C,"[-0.128605, -0.238954, 0.590223, -0.570422, 0.020401, -0.26983, 0.577367, -0.557945, 0.156319, -0.177698, 0.179063, -0.452262, 0.506356, -0.449423, -0.459561, 0.084064, -0.368293, -0.368293, 0.115467, 0.115467, 0.115467, 0.110221, 0.152342, 0.117147, 0.149424, 0.149424, 0.149424, 0.073508, 0.113267, 0.113267, 0.113267, 0.113267, 0.113267, 0.113267]"
CC1(C)OC(=O)N2CCn3c(cc4ccccc34)C12C,"[-0.425705, 0.337338, -0.425705, -0.361572, 0.705566, -0.672971, -0.275363, -0.026221, -0.034949, -0.072296, 0.102461, -0.314544, 0.021633, -0.145827, -0.142608, -0.115153, -0.199158, 0.108386, 0.139713, -0.404169, 0.13571, 0.13571, 0.13571, 0.13571, 0.13571, 0.13571, 0.094429, 0.094429, 0.104978, 0.104978, 0.149608, 0.112673, 0.103806, 0.105827, 0.124306, 0.130615, 0.130615, 0.130615]"
Cc1cccc(-c2ncc(C(=O)N3CCCC3)c(N(C)C)n2)c1,"[-0.375068, 0.16561, -0.152533, -0.091483, -0.132228, -0.002138, 0.400415, -0.517056, 0.142319, -0.243514, 0.503032, -0.691469, -0.147583, -0.017161, -0.133531, -0.133531, -0.017161, 0.339707, -0.02075, -0.225845, -0.225845, -0.489877, -0.189739, 0.120469, 0.120469, 0.120469, 0.11231, 0.110471, 0.110648, 0.11505, 0.077252, 0.077252, 0.084434, 0.084434, 0.084434, 0.084434, 0.077252, 0.077252, 0.115543, 0.115543, 0.115543, 0.115543, 0.115543, 0.115543, 0.105541]"
Cc1nonc1C1COc2oc(Br)cc21,"[-0.391511, 0.22375, -0.295006, 0.060014, -0.260901, 0.115631, -0.024132, 0.056941, -0.279479, 0.359975, -0.202066, 0.154768, -0.077201, -0.244405, -0.160351, 0.15556, 0.154547, 0.150323, 0.114681, 0.110756, 0.094959, 0.183148]"
S(=O)(=O)(N1CCN(C=S)CC1)c1ccc(C)cc1,"[1.158262, -0.644088, -0.644088, -0.326681, -0.032355, -0.066601, 0.058475, 0.141698, -0.689591, -0.066601, -0.032355, -0.140162, -0.066389, -0.151136, 0.200488, -0.387348, -0.151136, -0.066389, 0.096317, 0.096317, 0.114886, 0.114886, 0.150572, 0.114886, 0.114886, 0.096317, 0.096317, 0.129036, 0.131669, 0.129734, 0.129734, 0.129734, 0.131669, 0.129036]"
Cn1cc(S(=O)(=O)N2CCC(C)(C)C2)c(=O)n(C)c1=O,"[-0.234502, -0.030622, 0.124209, -0.362237, 1.168541, -0.639249, -0.639478, -0.287316, -0.011006, -0.208839, 0.223169, -0.391466, -0.392796, -0.074061, 0.547472, -0.59647, -0.156023, -0.20682, 0.59223, -0.613416, 0.140696, 0.140696, 0.140696, 0.158407, 0.087917, 0.087917, 0.095115, 0.095115, 0.110556, 0.110556, 0.110556, 0.110556, 0.110556, 0.110556, 0.091606, 0.091606, 0.131857, 0.131857, 0.131857]"
O=c1nc(N)ccn1[C@@H]1O[C@](N=[N+]=[N-])(COCC(C)C)[C@@H](O)[C@H]1C,"[-0.737519, 0.672845, -0.715769, 0.548866, -0.632678, -0.348118, 0.106628, -0.178637, 0.276438, -0.384872, 0.320915, -0.391468, 0.428292, -0.254308, -0.068509, -0.268517, 0.03379, 0.100595, -0.371761, -0.36343, 0.151316, -0.579261, -0.076336, -0.356713, 0.401238, 0.388215, 0.171639, 0.131196, 0.073961, 0.093455, 0.084581, 0.05334, 0.056884, 0.054328, 0.105857, 0.101412, 0.105824, 0.101715, 0.094262, 0.104617, 0.08043, 0.419306, 0.101746, 0.126373, 0.117143, 0.120691]"
CC(c1ccccc1)n1nnnc1N1Cc2cnn(CCO)c2C1,"[-0.37922, 0.121744, 0.031257, -0.137195, -0.09239, -0.098749, -0.09239, -0.137195, 0.028827, -0.155593, -0.143888, -0.386256, 0.336217, -0.20831, -0.029927, -0.070689, -0.039445, -0.450093, 0.164795, -0.111157, 0.1119, -0.623568, 0.055802, -0.061713, 0.128717, 0.128717, 0.128717, 0.090597, 0.109103, 0.111042, 0.108581, 0.111042, 0.109103, 0.093375, 0.093375, 0.14089, 0.112397, 0.112397, 0.063472, 0.063472, 0.441888, 0.110176, 0.110176]"
S1C(NC)=NC(=O)[C@@H]1[C@@H](c1c2c([nH]c1)cccc2)C,"[-0.08773, 0.399699, -0.246407, -0.175984, -0.680095, 0.603594, -0.654787, -0.140748, 0.064501, -0.099868, -0.048033, 0.163017, -0.284213, -0.043485, -0.201603, -0.123594, -0.14412, -0.141954, -0.36141, 0.372639, 0.117651, 0.117651, 0.117651, 0.136911, 0.076239, 0.361118, 0.122575, 0.126762, 0.103617, 0.101457, 0.109408, 0.113181, 0.113181, 0.113181]"
CCc1c[nH]nc1C1CCCN(C(=O)c2nnc3nc(C)ccn23)C1,"[-0.327297, -0.08824, -0.060124, -0.078076, -0.07576, -0.463713, 0.109488, -0.025743, -0.154037, -0.139981, -0.023924, -0.120149, 0.446425, -0.640406, 0.120595, -0.234919, -0.426262, 0.434446, -0.485456, 0.403752, -0.427598, -0.248709, 0.0955, -0.035338, -0.050202, 0.102066, 0.102066, 0.102066, 0.077558, 0.077558, 0.139409, 0.356655, 0.078452, 0.081451, 0.081451, 0.090472, 0.090472, 0.079134, 0.079134, 0.149626, 0.149626, 0.149626, 0.174944, 0.155862, 0.089049, 0.089049]"
O=S1(=O)N=C(CSc2ccccc2F)Nc2ccccc21,"[-0.659914, 1.235748, -0.659914, -0.620144, 0.509522, -0.268806, -0.041599, -0.064688, -0.122084, -0.108612, -0.080639, -0.220999, 0.243383, -0.143152, -0.373066, 0.259464, -0.185448, -0.040599, -0.105236, -0.069584, -0.222517, 0.158787, 0.158787, 0.128645, 0.116547, 0.114902, 0.149823, 0.361962, 0.157874, 0.122585, 0.127079, 0.141897]"
Nc1ccccc1NC(=O)CCCn1ccsc1=O,"[-0.694944, 0.227835, -0.228339, -0.086101, -0.152381, -0.160697, 0.09266, -0.430379, 0.620885, -0.708918, -0.267693, -0.127792, -0.018673, -0.091881, -0.030177, -0.23829, -0.011028, 0.445476, -0.623069, 0.34374, 0.358432, 0.126341, 0.10825, 0.105049, 0.120238, 0.35811, 0.123995, 0.122078, 0.084626, 0.086692, 0.096786, 0.104716, 0.158833, 0.185621]"
Cc1nc(I)cc(I)n1,"[-0.445441, 0.527659, -0.464612, 0.277973, -0.057945, -0.242577, 0.277973, -0.057945, -0.464612, 0.152858, 0.152858, 0.152858, 0.190952]"
CCCn1cc(S(=O)(=O)N(C)C(C)(C)C[NH3+])nc1C,"[-0.323799, -0.099773, -0.037098, -0.00427, -0.061867, -0.073605, 1.160832, -0.645595, -0.645595, -0.33688, -0.216018, 0.307312, -0.430684, -0.430684, -0.049671, -0.436484, -0.525129, 0.375091, -0.429079, 0.105009, 0.105009, 0.105009, 0.078542, 0.078542, 0.10251, 0.10251, 0.186286, 0.118025, 0.118025, 0.118025, 0.133132, 0.133132, 0.133132, 0.133132, 0.133132, 0.133132, 0.114225, 0.114225, 0.399785, 0.399785, 0.399785, 0.152971, 0.152971, 0.152971]"
COC(=O)C1CC1(C#N)C(=O)Nc1ccc(C)cc1,"[-0.133123, -0.236283, 0.631394, -0.600324, -0.180895, -0.228531, -0.021914, 0.311398, -0.478645, 0.546668, -0.590412, -0.393068, 0.232201, -0.19472, -0.147341, 0.144249, -0.372919, -0.147341, -0.19472, 0.11717, 0.11717, 0.11717, 0.183523, 0.163161, 0.163161, 0.355561, 0.12866, 0.113506, 0.117693, 0.117693, 0.117693, 0.113506, 0.12866]"
CC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1(C)C2O,"[-0.513237, 0.728765, -0.650441, -0.286235, 0.135302, -0.286381, 0.201384, 0.053715, -0.355796, -0.355796, -0.357133, 0.268472, -0.411532, -0.115003, -0.139544, -0.158534, 0.03225, -0.352179, 0.069652, -0.381272, 0.131235, -0.596361, 0.167735, 0.167735, 0.167735, 0.065925, 0.108064, 0.108064, 0.059891, 0.103233, 0.103233, 0.103233, 0.103233, 0.103233, 0.103233, 0.127437, 0.127437, 0.127437, 0.067829, 0.071202, 0.071202, 0.071634, 0.071634, 0.048229, 0.098736, 0.098736, 0.098736, 0.111967, 0.111967, 0.111967, 0.052747, 0.405223]"
COC(=O)c1ccc(OCCN2CCN=C2C)cc1,"[-0.125811, -0.248393, 0.597652, -0.636623, -0.127344, -0.055848, -0.227174, 0.294196, -0.250831, 0.040651, -0.062678, -0.210168, -0.045938, 0.023245, -0.629445, 0.430936, -0.437448, -0.227174, -0.055848, 0.111014, 0.111014, 0.111014, 0.118099, 0.141127, 0.079865, 0.079865, 0.087004, 0.087004, 0.07964, 0.07964, 0.07858, 0.07858, 0.15079, 0.15079, 0.15079, 0.141127, 0.118099]"
CCOC(=O)c1nsc(=NCCCC#N)n1C,"[-0.37239, 0.126086, -0.270731, 0.5672, -0.526625, 0.212499, -0.446412, 0.11991, 0.256417, -0.489479, 0.040016, -0.130908, -0.191029, 0.402035, -0.579155, -0.055163, -0.212342, 0.123762, 0.123762, 0.123762, 0.082553, 0.082553, 0.069039, 0.069039, 0.09044, 0.09044, 0.152801, 0.152801, 0.129707, 0.129707, 0.129707]"
O=C(Nc1nc2ccccc2[nH]1)C1C(=O)N2CCc3cccc(c32)C1O,"[-0.582575, 0.602814, -0.446996, 0.529913, -0.64803, 0.152827, -0.175786, -0.12095, -0.118552, -0.18847, 0.148151, -0.375381, -0.333569, 0.55012, -0.652696, -0.152866, -0.005414, -0.170308, 0.040519, -0.143976, -0.115768, -0.126189, -0.063047, 0.089957, 0.252317, -0.618, 0.390781, 0.123426, 0.107811, 0.107862, 0.132719, 0.376664, 0.198198, 0.09145, 0.09145, 0.105528, 0.105528, 0.119582, 0.10855, 0.112836, 0.059745, 0.439826]"
COc1ccc(OC)c(CC[NH2+]C(C#N)C(C)C)c1,"[-0.124434, -0.262166, 0.233584, -0.221535, -0.210269, 0.175571, -0.228641, -0.131704, 0.022298, -0.179392, 0.001229, -0.207506, 0.042983, 0.303521, -0.446556, 0.076847, -0.374178, -0.374178, -0.26407, 0.103215, 0.103215, 0.103215, 0.130191, 0.128908, 0.103098, 0.103098, 0.103098, 0.104824, 0.104824, 0.113958, 0.113958, 0.363741, 0.363741, 0.174312, 0.099636, 0.118241, 0.118241, 0.118241, 0.118241, 0.118241, 0.118241, 0.14212]"
Nc1oc(C(F)(F)F)cc1C(=O)c1cscn1,"[-0.615901, 0.504046, -0.200118, -0.061473, 0.74387, -0.249563, -0.249563, -0.249563, -0.156068, -0.261833, 0.421192, -0.600713, 0.107781, -0.226712, 0.127532, 0.03033, -0.409056, 0.399021, 0.399021, 0.173807, 0.200399, 0.173561]"
Cc1nc(C#N)c(=N)n(CCCO)c1-c1ccccc1,"[-0.394787, 0.180565, -0.331543, 0.059089, 0.299518, -0.478283, 0.356426, -0.803196, -0.012818, -0.029677, -0.190078, 0.141679, -0.642075, 0.112615, 0.026863, -0.124942, -0.083353, -0.091571, -0.083353, -0.124942, 0.13017, 0.13017, 0.13017, 0.340824, 0.089684, 0.089684, 0.085068, 0.085068, 0.051777, 0.051777, 0.439091, 0.126086, 0.112584, 0.113037, 0.112584, 0.126086]"
CC(C(=O)[O-])C1=NC2CCCN=C2N1C(C)(C)C,"[-0.32162, -0.157157, 0.714616, -0.819202, -0.803034, 0.39123, -0.601496, 0.082076, -0.155484, -0.149434, 0.032366, -0.493315, 0.32331, -0.237075, 0.376051, -0.413805, -0.413805, -0.413805, 0.109478, 0.109478, 0.109478, 0.109929, 0.089399, 0.087524, 0.087524, 0.077845, 0.077845, 0.062189, 0.062189, 0.119634, 0.119634, 0.119634, 0.119634, 0.119634, 0.119634, 0.119634, 0.119634, 0.119634]"
C[NH2+]C(C)c1nnn(-c2ccc(Cl)c(F)c2)c1C,"[-0.203117, -0.165321, 0.152412, -0.399786, 0.013726, -0.288296, -0.19452, 0.076088, 0.167554, -0.163041, -0.111781, 0.03018, -0.092617, 0.259082, -0.1382, -0.277547, 0.145049, -0.391525, 0.138019, 0.138019, 0.138019, 0.357824, 0.357824, 0.116427, 0.135602, 0.135602, 0.135602, 0.150451, 0.153436, 0.180273, 0.148186, 0.148186, 0.148186]"
O=C(OC1CCCCC1=O)c1cccnc1Cl,"[-0.575878, 0.624243, -0.297203, 0.080087, -0.184632, -0.126923, -0.110253, -0.264387, 0.503029, -0.54685, -0.156148, -0.017851, -0.141616, 0.143942, -0.417615, 0.303345, -0.109817, 0.110802, 0.101274, 0.101274, 0.083631, 0.083631, 0.083001, 0.083001, 0.12226, 0.12226, 0.148224, 0.141969, 0.113201]"
COC(=O)c1oc2c(c1C(=O)OC)c1ccccc1n2C(C)=O,"[-0.125387, -0.239342, 0.561331, -0.588741, 0.030166, -0.158821, 0.309817, -0.123085, -0.115107, 0.631348, -0.586712, -0.229558, -0.131542, 0.008229, -0.119729, -0.108944, -0.085075, -0.178715, 0.133612, -0.186729, 0.659399, -0.502922, -0.582915, 0.117148, 0.117148, 0.117148, 0.118803, 0.118803, 0.118803, 0.119218, 0.114315, 0.11482, 0.134329, 0.179628, 0.179628, 0.179628]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@H]2O)OCC1,"[-0.608859, 0.553103, -0.096624, 0.019215, -0.072197, 0.260585, -0.198961, -0.081803, 0.001326, 0.336164, -0.553191, -0.112545, -0.28694, 0.326653, -0.426782, -0.425033, 0.106234, -0.561679, -0.255491, 0.074834, -0.306927, 0.108914, 0.147306, 0.135169, 0.133597, 0.129384, 0.136885, 0.130402, 0.128251, 0.13671, 0.132629, 0.069937, 0.438202, 0.077579, 0.085197, 0.157967, 0.16079]"
CNc1c(C(=O)[O-])c(-c2ccccc2)nc2ccc(N(C)C)cc12,"[-0.160816, -0.298071, 0.218597, -0.28877, 0.730594, -0.808475, -0.828879, 0.22909, 0.024664, -0.141025, -0.094406, -0.104384, -0.096595, -0.124342, -0.578325, 0.200355, -0.151141, -0.174007, 0.175283, -0.125983, -0.228044, -0.226005, -0.258011, -0.052752, 0.101383, 0.101383, 0.101383, 0.328906, 0.112495, 0.106683, 0.107393, 0.106683, 0.112495, 0.113894, 0.119109, 0.105065, 0.105065, 0.105065, 0.105065, 0.105065, 0.105065, 0.119247]"
ClCCNS(=O)(=O)c1ccc(OCC)cc1,"[-0.227734, -0.047415, 0.037257, -0.557147, 1.193228, -0.658103, -0.658103, -0.169511, -0.048273, -0.21836, 0.295704, -0.266329, 0.118539, -0.367378, -0.21836, -0.048273, 0.130608, 0.130608, 0.080732, 0.080732, 0.366132, 0.132457, 0.145052, 0.069736, 0.069736, 0.118985, 0.118985, 0.118985, 0.145052, 0.132457]"
Cc1cc(Br)c(C)c2c1NC(=O)C2=O,"[-0.366678, 0.086127, -0.141355, 0.019254, -0.124546, 0.168101, -0.380486, -0.200613, 0.166424, -0.393561, 0.492479, -0.565585, 0.360485, -0.436468, 0.13072, 0.13072, 0.13072, 0.141964, 0.133561, 0.133561, 0.133561, 0.381615]"
Cc1cccnc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F,"[-0.37298, 0.049452, -0.08647, -0.151712, 0.096699, -0.440619, 0.334568, -0.416497, 0.572738, -0.593844, -0.291056, -0.371627, 0.765294, -0.235637, -0.235637, -0.235637, 0.765294, -0.235637, -0.235637, -0.235637, 0.132908, 0.132908, 0.132908, 0.124289, 0.129908, 0.095193, 0.335662, 0.156935, 0.156935, 0.156935]"
Cc1ccc(C(=O)n2c(C)c(C)c(C)c(C#N)c2=O)cc1,"[-0.38819, 0.199271, -0.157156, -0.075358, -0.086157, 0.536762, -0.483764, -0.232477, 0.272068, -0.41879, -0.040899, -0.354574, 0.200805, -0.384636, -0.218104, 0.356365, -0.530521, 0.51003, -0.637169, -0.075358, -0.157156, 0.128578, 0.128578, 0.128578, 0.124865, 0.120914, 0.15525, 0.15525, 0.15525, 0.12737, 0.12737, 0.12737, 0.146618, 0.146618, 0.146618, 0.120914, 0.124865]"
O=C([O-])c1ccc(N2CCCC2)c(I)c1,"[-0.820456, 0.695998, -0.82404, -0.051945, -0.101086, -0.095669, 0.154557, -0.251443, -0.011872, -0.134567, -0.134567, -0.011872, -0.095669, -0.05508, -0.101086, 0.112312, 0.119482, 0.053556, 0.053556, 0.070117, 0.070117, 0.070117, 0.070117, 0.053556, 0.053556, 0.112312]"
Cc1cc(O)c(-c2c(-c3csc(C)n3)cnn2C)c(O)c1,"[-0.371899, 0.226492, -0.369511, 0.334256, -0.532724, -0.238184, 0.097039, -0.127959, 0.215818, -0.269859, 0.03725, 0.281099, -0.399412, -0.471976, -0.028663, -0.438673, 0.191962, -0.253851, 0.338089, -0.538175, -0.369735, 0.121093, 0.120857, 0.120261, 0.143433, 0.461434, 0.157408, 0.147218, 0.146824, 0.145626, 0.126303, 0.121793, 0.129278, 0.140484, 0.463441, 0.143163]"
CC1=NS(=O)(=O)c2cc(C(=O)[O-])ccc2N1CC(C)C,"[-0.444731, 0.501235, -0.644301, 1.235657, -0.658713, -0.658713, -0.21043, -0.06354, -0.059031, 0.694069, -0.819961, -0.816402, -0.045116, -0.171938, 0.20906, -0.151023, -0.084877, 0.103999, -0.364631, -0.364631, 0.16385, 0.16385, 0.16385, 0.131032, 0.1268, 0.143338, 0.107316, 0.107316, 0.049558, 0.109518, 0.109518, 0.109518, 0.109518, 0.109518, 0.109518]"
COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O,"[-0.126004, -0.260439, 0.616783, -0.595722, -0.176318, -0.197144, 0.273803, -0.175906, 0.278692, -0.317692, 0.147555, 0.089016, -0.607906, -0.32546, 0.372572, -0.52186, -0.265673, 0.438713, -0.596257, -0.192496, -0.108945, 0.267962, -0.625526, 0.115654, 0.115654, 0.115654, 0.12061, 0.152016, 0.070868, 0.070868, 0.43861, 0.141887, 0.467896, 0.155494, 0.138227, 0.057918, 0.446892]"
S(=O)(=O)(c1ccccc1)C[C@]1(C)OO[C@H]2[C@]3(C)O[C@@H]3C[C@@H]1C2,"[1.157207, -0.673381, -0.673381, -0.124832, -0.083287, -0.087046, -0.058895, -0.087046, -0.083287, -0.423147, 0.330046, -0.451283, -0.219865, -0.188881, 0.118501, 0.217058, -0.421768, -0.400502, 0.086373, -0.196645, -0.046534, -0.219595, 0.133553, 0.125996, 0.120926, 0.125996, 0.133553, 0.197977, 0.197977, 0.134966, 0.134966, 0.134966, 0.072238, 0.13357, 0.13357, 0.13357, 0.093033, 0.106087, 0.106087, 0.093405, 0.108878, 0.108878]"
P([O-])([O-])(=O)[C@H](O)c1c(N=[N+]=[N-])ccc([N+]([O-])=O)c1,"[1.223514, -0.867591, -0.834789, -0.85384, -0.034593, -0.55282, 0.074248, 0.147364, -0.281104, 0.403816, -0.317617, -0.200342, -0.1642, 0.050644, 0.557938, -0.484738, -0.423941, -0.129885, 0.014423, 0.354314, 0.080751, 0.08845, 0.149999]"
FC/C=C/C[NH+]1C2C(C(=O)OC)C(c3ccc(C)cc3)CC1CC2,"[-0.219836, 0.123243, -0.138128, -0.138229, -0.033625, -0.080443, 0.117912, -0.228696, 0.629205, -0.611582, -0.222693, -0.131144, -0.01794, 0.056003, -0.142453, -0.163413, 0.150855, -0.376376, -0.163132, -0.150173, -0.228242, 0.137846, -0.186635, -0.185531, 0.068894, 0.072959, 0.128869, 0.133421, 0.123178, 0.128364, 0.33261, 0.104635, 0.140903, 0.113241, 0.114976, 0.122377, 0.06983, 0.112206, 0.108306, 0.118207, 0.117519, 0.117882, 0.110845, 0.120267, 0.115516, 0.108927, 0.087814, 0.115157, 0.099861, 0.108607, 0.107835]"
Nc1nc2ncc3c(c2c(=O)[nH]1)CC(c1cccs1)CC3=O,"[-0.655509, 0.652454, -0.672862, 0.4355, -0.497159, 0.175583, -0.186769, 0.204585, -0.255865, 0.599372, -0.618493, -0.464363, -0.228652, 0.035068, 0.001506, -0.18373, -0.12483, -0.201195, 0.040914, -0.298416, 0.508316, -0.59592, 0.407251, 0.407251, 0.105632, 0.408137, 0.115759, 0.115759, 0.088868, 0.132474, 0.130369, 0.160487, 0.129239, 0.129239]"
CN(C)C(=O)c1c2c(N3CC[NH+](C)CC3)ncnc2n2ccccc12,"[-0.22144, -0.066709, -0.22144, 0.514106, -0.681108, -0.224043, -0.152536, 0.354595, -0.201108, -0.049686, -0.062661, 0.043106, -0.246023, -0.062661, -0.049686, -0.47741, 0.262136, -0.489099, 0.289752, -0.027693, 0.025965, -0.164376, -0.052654, -0.166115, 0.155987, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.094321, 0.094321, 0.126759, 0.126759, 0.344294, 0.143662, 0.143662, 0.143662, 0.126759, 0.126759, 0.094321, 0.094321, 0.08928, 0.131383, 0.140492, 0.127536, 0.139693]"
Cn1c(C=Cc2cccc(Cl)c2)nnc1N1CC[NH2+]CC1,"[-0.220356, -0.038274, 0.277388, -0.191623, -0.083632, 0.108058, -0.148408, -0.070171, -0.163182, 0.159699, -0.149932, -0.211123, -0.395188, -0.428445, 0.34709, -0.233531, -0.058157, -0.029471, -0.187471, -0.029471, -0.058157, 0.132807, 0.132807, 0.132807, 0.145568, 0.109253, 0.120804, 0.119947, 0.13438, 0.150803, 0.101307, 0.101307, 0.1182, 0.1182, 0.373575, 0.373575, 0.1182, 0.1182, 0.101307, 0.101307]"
O=C1CCC2C3Cc4ccc(O)c5c4C2(CC[NH2+]3)C1O5,"[-0.55695, 0.506132, -0.253923, -0.140994, -0.08955, 0.136162, -0.2203, 0.057088, -0.151705, -0.241939, 0.232514, -0.545322, 0.104366, -0.131601, 0.060057, -0.206639, -0.013814, -0.229804, 0.028319, -0.287626, 0.149074, 0.122514, 0.098637, 0.097228, 0.092192, 0.090281, 0.106832, 0.116796, 0.116683, 0.14359, 0.467414, 0.122686, 0.101463, 0.117261, 0.117681, 0.393505, 0.352226, 0.139466]"
O=S(=O)(C1CCOCC1)N1CC2C3CCC(C3)C12,"[-0.657055, 1.166261, -0.657055, -0.138946, -0.188395, 0.071888, -0.356859, 0.071888, -0.188395, -0.349225, -0.028441, -0.05024, -0.002159, -0.161933, -0.153027, -0.05024, -0.206584, 0.091257, 0.139866, 0.102298, 0.102298, 0.073602, 0.073602, 0.073602, 0.073602, 0.102298, 0.102298, 0.087068, 0.087068, 0.077719, 0.064597, 0.075667, 0.075667, 0.076963, 0.076963, 0.077719, 0.089982, 0.089982, 0.064398]"
C#CCCS(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F,"[-0.424297, 0.033388, -0.065298, -0.328428, 1.16211, -0.648609, -0.648609, -0.215133, -0.088521, 0.103074, -0.111364, -0.085355, -0.136936, 0.711956, -0.803667, -0.805086, 0.298667, -0.125592, 0.281309, 0.120001, 0.120001, 0.178781, 0.178781, 0.153967, 0.14486]"
Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1,"[-0.405943, 0.23729, -0.174907, -0.153112, 0.133073, -0.643794, 0.471858, -0.624799, -0.093852, -0.236823, -0.119105, 0.517854, -0.549592, -0.080811, -0.071294, -0.224016, 0.318478, -0.165335, -0.224016, -0.071294, 0.151661, 0.151661, 0.151661, 0.097424, 0.097424, 0.052005, 0.052005, 0.440441, 0.125471, 0.125471, 0.125471, 0.133851, 0.160872, 0.160872, 0.133851]"
COC1OC(COC(=O)c2ccccc2)CC1F,"[-0.122057, -0.336382, 0.276811, -0.377841, 0.197261, -0.005036, -0.270896, 0.607625, -0.613473, -0.078687, -0.090377, -0.095101, -0.070874, -0.095101, -0.090377, -0.282639, 0.18885, -0.220483, 0.09694, 0.09694, 0.09694, 0.056016, 0.055994, 0.090614, 0.090614, 0.11424, 0.117637, 0.115354, 0.117637, 0.11424, 0.124651, 0.124651, 0.066305]"
O=c1oc(-c2cccs2)nc2c1cnn2-c1ccccc1,"[-0.596181, 0.634644, -0.277609, 0.461497, -0.133533, -0.091707, -0.116324, -0.149726, 0.128759, -0.463189, 0.307846, -0.284394, 0.05561, -0.312779, 0.088704, 0.155255, -0.171642, -0.07682, -0.1077, -0.07682, -0.171642, 0.145866, 0.143814, 0.178557, 0.16102, 0.111767, 0.116512, 0.111939, 0.116512, 0.111767]"
ClC1=NC(CCCC)=CC1C1=NOC(CO)C1,"[-0.065946, 0.313076, -0.488288, 0.236559, -0.187127, -0.11794, -0.071611, -0.327365, -0.245026, -0.110212, 0.237146, -0.287613, -0.217013, 0.171073, 0.069106, -0.635795, -0.272305, 0.096271, 0.10114, 0.071567, 0.070513, 0.062923, 0.060725, 0.099315, 0.097551, 0.097426, 0.145258, 0.180455, 0.076126, 0.066991, 0.069265, 0.443004, 0.140073, 0.120679]"
n1n2c(nc1-c1ccccc1)nc(C)c1c2N(C(C)(C)C)CC1,"[-0.3229, 0.030598, 0.453981, -0.645581, 0.320459, 0.010157, -0.116115, -0.093949, -0.0895, -0.098139, -0.107063, -0.616872, 0.327087, -0.392467, -0.170197, 0.277137, -0.153659, 0.367497, -0.415885, -0.416659, -0.420192, -0.00505, -0.14643, 0.113997, 0.110142, 0.11086, 0.114283, 0.104898, 0.132023, 0.135017, 0.136236, 0.133136, 0.120648, 0.120504, 0.123824, 0.119412, 0.109843, 0.120935, 0.124494, 0.110394, 0.089084, 0.088823, 0.1022, 0.102987]"
[NH3+]CCC(O)(c1nc2ccccc2s1)C(F)(F)F,"[-0.436721, 0.068172, -0.248242, 0.138685, -0.549509, 0.117782, -0.375571, 0.180525, -0.154061, -0.09549, -0.088652, -0.125756, -0.013066, 0.028308, 0.68352, -0.236113, -0.236113, -0.236113, 0.397891, 0.397891, 0.397891, 0.096007, 0.096007, 0.129592, 0.129592, 0.43233, 0.133147, 0.116736, 0.118315, 0.133018]"
CN1C(=N)SC(=C2C(=O)Nc3ccccc32)C1=O,"[-0.194195, -0.139108, 0.378699, -0.709889, -0.033629, -0.054443, -0.066152, 0.554787, -0.5969, -0.405816, 0.199199, -0.202636, -0.058641, -0.140083, -0.097577, -0.035474, 0.498383, -0.511449, 0.121744, 0.121744, 0.121744, 0.389695, 0.391552, 0.137138, 0.10893, 0.109925, 0.112452]"
CC(C)c1nc2c(n1C1CCCCC1)C(C[NH3+])CCC2,"[-0.350878, 0.044714, -0.350878, 0.272236, -0.614992, 0.120945, -0.007086, -0.105911, 0.124267, -0.187085, -0.116346, -0.119859, -0.116346, -0.187085, -0.042095, 0.01787, -0.43756, -0.155659, -0.115157, -0.172721, 0.108681, 0.108681, 0.108681, 0.063311, 0.108681, 0.108681, 0.108681, 0.071611, 0.083601, 0.083601, 0.071093, 0.071093, 0.06761, 0.06761, 0.071093, 0.071093, 0.083601, 0.083601, 0.086428, 0.094331, 0.094331, 0.39639, 0.39639, 0.39639, 0.084028, 0.084028, 0.075317, 0.075317, 0.087837, 0.087837]"
Cn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N,"[-0.248814, 0.107304, -0.196734, -0.24088, -0.2282, 1.113871, -0.654482, -0.654482, -0.121141, -0.050842, -0.150196, 0.183967, -0.125617, -0.150196, -0.050842, 0.336547, -0.638329, 0.142028, 0.142028, 0.142028, 0.133875, 0.157124, 0.157124, 0.133875, 0.380493, 0.380493]"
CC(C)COc1ccc(C(C)(C)C[NH+]=C(N)N)cc1,"[-0.361979, 0.096299, -0.365518, 0.029315, -0.281832, 0.260659, -0.243622, -0.117994, 0.012698, 0.173248, -0.391648, -0.39245, -0.030621, -0.416, 0.676995, -0.728642, -0.718499, -0.118736, -0.221919, 0.097328, 0.105128, 0.108493, 0.052186, 0.10882, 0.102813, 0.106606, 0.06979, 0.069516, 0.125061, 0.111721, 0.118851, 0.123122, 0.113837, 0.119606, 0.113412, 0.118537, 0.075002, 0.082359, 0.346703, 0.404337, 0.411324, 0.396418, 0.420551, 0.110343, 0.128381]"
CC(=O)NC1CC(c2nn(C)cc2Cl)OC(C2CCCCC2)C1,"[-0.482195, 0.666672, -0.762468, -0.441882, 0.181128, -0.265474, 0.164141, 0.090468, -0.457576, 0.25052, -0.262486, -0.166876, -0.00629, -0.081194, -0.314885, 0.167992, -0.025522, -0.154969, -0.120144, -0.123801, -0.120144, -0.154969, -0.259307, 0.157682, 0.157682, 0.157682, 0.351866, 0.058026, 0.102099, 0.102099, 0.054703, 0.132817, 0.132817, 0.132817, 0.180273, 0.035447, 0.061043, 0.069066, 0.069066, 0.063834, 0.063834, 0.062225, 0.062225, 0.063834, 0.063834, 0.069066, 0.069066, 0.103081, 0.103081]"
[NH3+]C1CC2CCCC(C1)N2c1cc(Cl)ccc1F,"[-0.484457, 0.21253, -0.255558, 0.133778, -0.187734, -0.113568, -0.186088, 0.140802, -0.250699, -0.216241, 0.09282, -0.251138, 0.151585, -0.153991, -0.175543, -0.192784, 0.182858, -0.14514, 0.399971, 0.399971, 0.399971, 0.07526, 0.100988, 0.100988, 0.064309, 0.079492, 0.079492, 0.070952, 0.070952, 0.079492, 0.079492, 0.064309, 0.100988, 0.100988, 0.148551, 0.134521, 0.147883]"
Cc1cc(Br)c2c(c1)C(=O)C(=O)N2C(C)C,"[-0.37539, 0.156495, -0.151805, 0.018532, -0.060266, 0.125179, -0.126613, -0.091598, 0.36298, -0.438301, 0.425916, -0.541716, -0.18117, 0.24697, -0.396942, -0.395877, 0.126248, 0.127212, 0.126847, 0.140518, 0.136686, 0.062685, 0.119692, 0.113861, 0.118569, 0.118165, 0.119106, 0.114019]"
CCC(C)c1c(O)[nH]c(SCC(=O)Nc2ccccc2)nc1=O,"[-0.323766, -0.109563, 0.100621, -0.368684, -0.298798, 0.488702, -0.477031, -0.3909, 0.394569, -0.04444, -0.298118, 0.611911, -0.635535, -0.408933, 0.242261, -0.201498, -0.083003, -0.120581, -0.083003, -0.201498, -0.583367, 0.570862, -0.719247, 0.09808, 0.09808, 0.09808, 0.065616, 0.065616, 0.056041, 0.105376, 0.105376, 0.105376, 0.479605, 0.394399, 0.15945, 0.15945, 0.363495, 0.130046, 0.108788, 0.107331, 0.108788, 0.130046]"
O=C(NO)/C=C/c1nnn(C(/C=C/c2ccccc2)CC(C)C)c1,"[-0.669213, 0.539675, -0.238099, -0.462189, -0.257682, -0.051308, 0.135219, -0.32156, -0.177175, 0.150553, 0.083842, -0.15043, -0.135606, 0.097036, -0.14174, -0.098037, -0.109368, -0.096583, -0.149993, -0.22033, 0.137306, -0.365616, -0.36735, -0.12776, 0.355872, 0.439535, 0.142801, 0.129432, 0.102621, 0.113957, 0.119408, 0.111865, 0.107403, 0.107142, 0.107652, 0.113232, 0.081338, 0.093431, 0.041126, 0.103643, 0.104453, 0.105463, 0.107967, 0.101382, 0.107775, 0.198913]"
N#CC(NS(=O)(=O)c1c[nH]cn1)c1ccc(Cl)c(Cl)c1,"[-0.479364, 0.309718, 0.109406, -0.563464, 1.232671, -0.664086, -0.664086, -0.083088, 0.002659, -0.212577, 0.177811, -0.435814, 0.070713, -0.108202, -0.131003, 0.090595, -0.102532, 0.098478, -0.102446, -0.185725, 0.133776, 0.343779, 0.172902, 0.389523, 0.148421, 0.13016, 0.152752, 0.169023]"
CN(c1ncc(N)cc1Br)C(C)(C)C,"[-0.222258, -0.271907, 0.246004, -0.42164, -0.019147, 0.271278, -0.707949, -0.223805, 0.011222, -0.087117, 0.350339, -0.406715, -0.406715, -0.406715, 0.096058, 0.096058, 0.096058, 0.106488, 0.364613, 0.364613, 0.151632, 0.113289, 0.113289, 0.113289, 0.113289, 0.113289, 0.113289, 0.113289, 0.113289, 0.113289]"
Clc1ncc(CN(/C(=N/C#N)N(C)C)C)cc1,"[-0.145791, 0.307118, -0.433642, 0.069175, 0.030145, -0.067507, -0.185045, 0.44763, -0.525071, 0.527412, -0.782314, -0.009558, -0.2368, -0.2368, -0.218664, -0.052929, -0.18865, 0.115122, 0.093894, 0.093894, 0.126921, 0.126921, 0.126921, 0.126921, 0.126921, 0.126921, 0.114032, 0.114032, 0.114032, 0.139446, 0.155317]"
[NH+]1(C)CC(N2c3c(cccc3)CCc3c2cccc3)C1,"[0.088271, -0.250118, -0.098709, 0.082659, -0.220984, 0.117658, 0.037834, -0.148941, -0.111226, -0.098445, -0.179355, -0.156942, -0.144695, 0.022497, 0.128503, -0.200612, -0.095728, -0.12569, -0.146771, -0.097232, 0.33711, 0.13779, 0.14786, 0.136895, 0.136678, 0.130631, 0.071383, 0.110221, 0.103889, 0.107183, 0.121294, 0.089644, 0.086613, 0.083899, 0.087451, 0.11979, 0.107409, 0.102994, 0.109056, 0.136682, 0.133555]"
CCOC(=O)COc1cccc(Br)c1F,"[-0.365744, 0.125589, -0.296736, 0.636913, -0.605171, -0.109218, -0.225127, 0.165538, -0.218469, -0.066823, -0.159393, 0.004171, -0.09972, 0.137828, -0.125027, 0.119592, 0.119592, 0.119592, 0.073053, 0.073053, 0.144924, 0.144924, 0.14823, 0.123443, 0.134989]"
COc1ccc(C[N@H+]2[C@H]3CC[C@@H]2C[C@@H]([C@@H](C)C#N)C3)cc1,"[-0.128959, -0.245938, 0.263861, -0.22337, -0.11396, 0.025543, -0.08001, -0.079408, 0.131708, -0.184872, -0.184872, 0.131708, -0.232604, 0.013343, -0.003012, -0.355559, 0.360941, -0.55666, -0.232604, -0.11396, -0.22337, 0.107361, 0.107361, 0.107361, 0.132319, 0.125107, 0.124561, 0.124561, 0.316379, 0.092202, 0.104914, 0.104914, 0.104914, 0.104914, 0.092202, 0.111478, 0.111478, 0.069155, 0.13342, 0.125692, 0.125692, 0.125692, 0.111478, 0.111478, 0.125107, 0.132319]"
ClC1(Cl)C2C3n4n(c(=O)n(-c5ccccc5)c4=O)C(C=C3)CC12,"[-0.108301, 0.202734, -0.171172, -0.156464, 0.146702, -0.173304, -0.168037, 0.582626, -0.586043, -0.274436, 0.20631, -0.176316, -0.078725, -0.104423, -0.077912, -0.17846, 0.584131, -0.589203, 0.123268, -0.15236, -0.155472, -0.171489, -0.085183, 0.134251, 0.109878, 0.135741, 0.116441, 0.113988, 0.117613, 0.135742, 0.097496, 0.136618, 0.132987, 0.100627, 0.105309, 0.124839]"
COc1ccc2c(c1)OC(C)(C)C(c1ccccc1OC)C2[NH3+],"[-0.129903, -0.240983, 0.291002, -0.270397, -0.084059, -0.132235, 0.266923, -0.347491, -0.33135, 0.383197, -0.429221, -0.429221, -0.144737, -0.025068, -0.143996, -0.135371, -0.079808, -0.241065, 0.206006, -0.167158, -0.14022, 0.154097, -0.465667, 0.107308, 0.107308, 0.107308, 0.127277, 0.131212, 0.155235, 0.121566, 0.121566, 0.121566, 0.121566, 0.121566, 0.121566, 0.118451, 0.122711, 0.105719, 0.111073, 0.126515, 0.106011, 0.106011, 0.106011, 0.100344, 0.389612, 0.389612, 0.389612]"
O=C1N2c3c(cccc3)[C@@]3(O)[C@]24[N@@H+](CC3)CCC[C@]4(CC)CC1,"[-0.574541, 0.601395, -0.272221, 0.161376, -0.101155, -0.096303, -0.119878, -0.074658, -0.181482, 0.267069, -0.561632, 0.153483, -0.072571, -0.025709, -0.246675, -0.035539, -0.134477, -0.181938, 0.072562, -0.138707, -0.322189, -0.166208, -0.290626, 0.124626, 0.110715, 0.114498, 0.126297, 0.430954, 0.34256, 0.130183, 0.114042, 0.121671, 0.134432, 0.113488, 0.121688, 0.091345, 0.094069, 0.099374, 0.09359, 0.089459, 0.074771, 0.101028, 0.110725, 0.097685, 0.108768, 0.099615, 0.153499, 0.141542]"
CCS(=O)(=O)c1ccc(C(C)=O)c(Cl)c1Cl,"[-0.302176, -0.271075, 1.147912, -0.671674, -0.660381, -0.159296, -0.054947, -0.097409, -0.039429, 0.558462, -0.495809, -0.528715, 0.057206, -0.061123, 0.097489, -0.049042, 0.119022, 0.119022, 0.119022, 0.175515, 0.175515, 0.147059, 0.161573, 0.171092, 0.171092, 0.171092]"
S(=O)(=O)(N=C(N=C(S)OCC)c1ccccc1)C,"[1.349226, -0.681029, -0.676824, -0.645497, 0.515222, -0.499094, 0.444328, -0.228235, -0.247758, 0.127773, -0.365422, -0.018207, -0.125222, -0.080546, -0.09457, -0.090817, -0.115992, -0.559138, 0.248457, 0.077501, 0.078676, 0.119314, 0.118717, 0.12342, 0.11117, 0.113218, 0.11095, 0.114751, 0.12596, 0.212161, 0.226122, 0.211385]"
CC1CN2C=CN=C(N3CCN(C(=O)c4ccco4)CC3)C2=N1,"[-0.386098, 0.211019, -0.088555, 0.001301, -0.054979, -0.042202, -0.373085, 0.229494, -0.189001, -0.052331, -0.052381, -0.135929, 0.459525, -0.653052, 0.062123, -0.174066, -0.200946, 0.053831, -0.15714, -0.052381, -0.052331, 0.239866, -0.606929, 0.115609, 0.115609, 0.115609, 0.054926, 0.101571, 0.101571, 0.146806, 0.100885, 0.08485, 0.08485, 0.089466, 0.089466, 0.166751, 0.159753, 0.13789, 0.089466, 0.089466, 0.08485, 0.08485]"
S1C(=O)C(C)=C(OCCCC[NH+]2CCOCC2)C1C,"[-0.204473, 0.405918, -0.552089, -0.142534, -0.321041, 0.2444, -0.189473, 0.051507, -0.149392, -0.1563, -0.04934, -0.001784, -0.093483, 0.046711, -0.353945, 0.044385, -0.087613, -0.006355, -0.352654, 0.120256, 0.121074, 0.120613, 0.089021, 0.086703, 0.089459, 0.091575, 0.092141, 0.100584, 0.10991, 0.123009, 0.337933, 0.144739, 0.132723, 0.070951, 0.092874, 0.06771, 0.100016, 0.134818, 0.131073, 0.13341, 0.123467, 0.13192, 0.121577]"
[O-]C(=O)[C@@H](NC(=O)[C@@]1([NH3+])[C@H]2[C@H]([C@@H]2C([O-])=O)CC1)Cc1ccccc1,"[-0.794024, 0.648918, -0.745023, 0.065702, -0.429937, 0.520222, -0.615917, 0.168348, -0.472072, -0.136884, -0.028753, -0.215284, 0.736918, -0.825437, -0.852943, -0.123814, -0.21701, -0.205271, 0.107523, -0.160261, -0.095897, -0.12549, -0.10072, -0.162052, 0.094116, 0.329769, 0.395268, 0.39685, 0.387052, 0.108405, 0.099271, 0.124952, 0.08472, 0.087959, 0.117254, 0.115097, 0.093472, 0.101118, 0.102871, 0.103167, 0.10499, 0.104363, 0.108467]"
C[NH2+]CCS(=O)(=O)N1CC(=O)Nc2ccccc21,"[-0.202275, -0.155901, 0.026429, -0.36375, 1.177211, -0.602337, -0.602337, -0.28217, -0.159812, 0.594761, -0.676697, -0.394796, 0.16182, -0.18876, -0.091161, -0.104109, -0.167386, 0.079931, 0.136416, 0.136416, 0.136416, 0.373182, 0.373182, 0.117869, 0.117869, 0.185901, 0.185901, 0.148048, 0.148048, 0.385305, 0.144405, 0.114946, 0.11373, 0.133707]"
CSc1ccnc(N)c1I,"[-0.354074, -0.044098, 0.092413, -0.240726, 0.135955, -0.524134, 0.444908, -0.685627, -0.176684, -0.050305, 0.151168, 0.151168, 0.151168, 0.131143, 0.095185, 0.36127, 0.36127]"
C[NH+](C)CCCn1nc(C(C)(C)C)c2c1CCCC2=O,"[-0.247681, 0.075691, -0.247681, -0.042324, -0.178599, -0.04813, 0.122911, -0.419262, 0.176103, 0.224711, -0.380812, -0.380812, -0.380812, -0.264626, 0.154769, -0.195803, -0.096117, -0.265731, 0.507648, -0.586327, 0.14399, 0.14399, 0.14399, 0.340288, 0.14399, 0.14399, 0.14399, 0.11814, 0.11814, 0.103047, 0.103047, 0.10843, 0.10843, 0.108838, 0.108838, 0.108838, 0.108838, 0.108838, 0.108838, 0.108838, 0.108838, 0.108838, 0.114172, 0.114172, 0.084534, 0.084534, 0.116236, 0.116236]"
P(=O)(Oc1ccc([N+]([O-])=O)cc1)(OC(C)C)OC,"[1.432733, -0.809869, -0.45346, 0.332172, -0.186139, -0.081296, 0.029257, 0.593564, -0.422929, -0.42209, -0.081296, -0.186139, -0.485285, 0.340473, -0.407102, -0.407102, -0.419256, -0.091372, 0.148316, 0.138038, 0.138038, 0.148316, 0.055891, 0.1261, 0.1261, 0.1261, 0.1261, 0.1261, 0.1261, 0.113312, 0.113312, 0.113312]"
Cn1ccc(N2CC[NH2+]CC2)c1-c1ccc(F)cc1,"[-0.229678, 0.068636, -0.118923, -0.358729, 0.040085, -0.220843, -0.05716, -0.02865, -0.19133, -0.02869, -0.05778, -0.034325, 0.033023, -0.100662, -0.227089, 0.300137, -0.171919, -0.230979, -0.096409, 0.118554, 0.118554, 0.118554, 0.131619, 0.147331, 0.087064, 0.087064, 0.110973, 0.110973, 0.374172, 0.374172, 0.110973, 0.110973, 0.087064, 0.087064, 0.118473, 0.149618, 0.149618, 0.118473]"
BrC1(C([O-])=O)C2(c3c(cccc3)-c3c2cccc3)C1,"[-0.139116, 0.006588, 0.689059, -0.810279, -0.786688, 0.052877, 0.014953, 0.01416, -0.136464, -0.10568, -0.103983, -0.138613, 0.013697, 0.016684, -0.138545, -0.097363, -0.107165, -0.137535, -0.277104, 0.112704, 0.108055, 0.10918, 0.101632, 0.108955, 0.105102, 0.107972, 0.116948, 0.146419, 0.153552]"
FCc1nc2c(cc(N)cc2)c(=O)n1-c1c(C)cccc1,"[-0.182089, 0.01495, 0.326928, -0.522239, 0.210083, -0.116025, -0.227058, 0.306884, -0.706093, -0.175564, -0.143901, 0.521671, -0.631034, -0.197454, 0.093351, 0.096274, -0.372261, -0.149591, -0.083472, -0.0908, -0.160068, 0.10399, 0.10399, 0.13158, 0.359993, 0.359993, 0.135839, 0.125166, 0.128128, 0.128128, 0.128128, 0.119591, 0.114459, 0.11301, 0.135515]"
COC(=O)CCC1(C)C(=O)NC2(C)OC(=O)CC12C,"[-0.128215, -0.266357, 0.667056, -0.618988, -0.291606, -0.147424, 0.022179, -0.372379, 0.562606, -0.642221, -0.493532, 0.422887, -0.447982, -0.356661, 0.691511, -0.633619, -0.369252, 0.070315, -0.379371, 0.11201, 0.11201, 0.11201, 0.126535, 0.126535, 0.094948, 0.094948, 0.126687, 0.126687, 0.126687, 0.398625, 0.143941, 0.143941, 0.143941, 0.173113, 0.173113, 0.125109, 0.125109, 0.125109]"
S(=O)(=O)(N1CC(=[NH+]NC(=O)OCC)C1)c1ccc(C)cc1,"[1.158757, -0.634719, -0.622295, -0.327426, -0.118505, 0.32259, -0.052668, -0.327441, 0.709719, -0.601269, -0.2962, 0.137103, -0.374034, -0.125495, -0.142788, -0.067579, -0.147439, 0.204439, -0.388542, -0.151252, -0.059626, 0.177539, 0.17728, 0.399679, 0.378085, 0.076158, 0.083079, 0.116123, 0.121281, 0.129842, 0.163908, 0.16548, 0.13319, 0.130452, 0.127147, 0.131446, 0.134221, 0.132244, 0.127516]"
COc1ccc(OC)c(S(=O)(=O)CC(C)C#N)c1,"[-0.13362, -0.2445, 0.247099, -0.173551, -0.197285, 0.248004, -0.232199, -0.126405, -0.203627, 1.163608, -0.680933, -0.680933, -0.360886, 0.093228, -0.359288, 0.340105, -0.534361, -0.192446, 0.107165, 0.107165, 0.107165, 0.14067, 0.151817, 0.111033, 0.111033, 0.111033, 0.195841, 0.195841, 0.131406, 0.133047, 0.133047, 0.133047, 0.158677]"
CCc1c(C)[nH]c2c(OC)cc(OC)c(Cl)c2c1=O,"[-0.326144, -0.073629, -0.183732, 0.289642, -0.407501, -0.297138, 0.094404, 0.198355, -0.192382, -0.133454, -0.341915, 0.216794, -0.232877, -0.127752, 0.00112, -0.129069, -0.138823, 0.387106, -0.652084, 0.10143, 0.10143, 0.10143, 0.071254, 0.071254, 0.142821, 0.142821, 0.142821, 0.343474, 0.112525, 0.112525, 0.112525, 0.154985, 0.112595, 0.112595, 0.112595]"
CC(C)(C)OC(=O)Nc1ccc(Oc2cc(C#N)ncn2)cc1,"[-0.433475, 0.457126, -0.433475, -0.433475, -0.385203, 0.755184, -0.635183, -0.473136, 0.249701, -0.179615, -0.186711, 0.214622, -0.242508, 0.491607, -0.286274, 0.264522, 0.28644, -0.425414, -0.459075, 0.309586, -0.474998, -0.186711, -0.179615, 0.125681, 0.125681, 0.125681, 0.125681, 0.125681, 0.125681, 0.125681, 0.125681, 0.125681, 0.369763, 0.131754, 0.148638, 0.206868, 0.117537, 0.148638, 0.131754]"
O=C([O-])c1cscc1SCc1cccs1,"[-0.772866, 0.704739, -0.833271, -0.096398, -0.2149, 0.113099, -0.230956, 0.035644, -0.139174, -0.162112, 0.035038, -0.187306, -0.120272, -0.197829, 0.033484, 0.175978, 0.175915, 0.128853, 0.128853, 0.13832, 0.124677, 0.160483]"
CCC(=O)c1cc(Cl)sc1N1CC[NH+](C)CC1,"[-0.306532, -0.198425, 0.469972, -0.612308, -0.193405, -0.200698, 0.034265, -0.075301, -0.004497, 0.139258, -0.053771, -0.058195, -0.074639, 0.078544, -0.260369, -0.074639, -0.058195, 0.108751, 0.108751, 0.108751, 0.102104, 0.102104, 0.154033, 0.110673, 0.110673, 0.137112, 0.137112, 0.340799, 0.144167, 0.144167, 0.144167, 0.137112, 0.137112, 0.110673, 0.110673]"
SC1=N/C(=C\C=C\c2ccccc2)C(=O)N1CC[NH3+],"[-0.164245, 0.332196, -0.549942, 0.062945, -0.081633, -0.09855, -0.088537, 0.081532, -0.13934, -0.096247, -0.096739, -0.095853, -0.135593, 0.471073, -0.575915, -0.173646, -0.03331, 0.042205, -0.437798, 0.250213, 0.123102, 0.11051, 0.123321, 0.115392, 0.110855, 0.109746, 0.111072, 0.11465, 0.108167, 0.104104, 0.100022, 0.097373, 0.398717, 0.394073, 0.40608]"
Cn1ccsc1=NC(=O)c1occc1C[NH+]1CCOCC1,"[-0.215523, 0.019911, -0.032317, -0.228695, 0.071199, 0.308582, -0.603943, 0.53882, -0.633842, 0.009999, -0.137819, 0.067018, -0.245624, 0.014534, -0.075836, -0.002275, -0.08439, 0.043672, -0.351217, 0.043672, -0.08439, 0.13254, 0.13254, 0.13254, 0.168549, 0.198948, 0.146912, 0.182599, 0.142712, 0.142712, 0.333007, 0.132346, 0.132346, 0.084004, 0.084004, 0.084004, 0.084004, 0.132346, 0.132346]"
CC(C)(CNC(=O)NC1CCCCC1O)c1ccccc1F,"[-0.386757, 0.187362, -0.386757, -0.023113, -0.449041, 0.697762, -0.732794, -0.528385, 0.11418, -0.187085, -0.119047, -0.119228, -0.20675, 0.217459, -0.65315, -0.07154, -0.121372, -0.12384, -0.078814, -0.236877, 0.244871, -0.155304, 0.114017, 0.114017, 0.114017, 0.114017, 0.114017, 0.114017, 0.06949, 0.06949, 0.337664, 0.342546, 0.054732, 0.083242, 0.083242, 0.070091, 0.070091, 0.070282, 0.070282, 0.085648, 0.085648, 0.049251, 0.415525, 0.114628, 0.106316, 0.112916, 0.143034]"
O=C1NC2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)N1,"[-0.746143, 0.716652, -0.443186, 0.301456, -0.271494, 0.482439, -0.622612, -0.258454, -0.099998, -0.211388, 0.160362, 0.030659, -0.1169, -0.158264, 0.153733, -0.157303, -0.166028, -0.11081, -0.465241, 0.395207, 0.115302, 0.115302, 0.083055, 0.083055, 0.120094, 0.120094, 0.069262, 0.117453, 0.135992, 0.135992, 0.117453, 0.37426]"
O=C([O-])c1cc(Cl)cc(S(=O)(=O)N2CCOCC2)c1Cl,"[-0.796457, 0.70687, -0.79618, -0.065134, -0.134348, 0.167771, -0.111329, -0.140303, -0.137161, 1.134674, -0.618413, -0.618413, -0.290193, -0.050704, 0.052783, -0.349598, 0.052783, -0.050704, 0.122661, -0.069404, 0.159264, 0.119467, 0.09945, 0.09945, 0.078567, 0.078567, 0.078567, 0.078567, 0.09945, 0.09945]"
BrC1=C(O)C(=O)O[C@@H]1c1ccc(Cl)cc1,"[-6e-05, -0.105329, 0.113556, -0.445608, 0.559337, -0.573476, -0.299841, 0.135179, 0.024973, -0.113878, -0.157829, 0.156674, -0.150138, -0.157829, -0.113878, 0.461234, 0.126901, 0.127561, 0.142445, 0.142445, 0.127561]"
COc1cc(C)c(Cl)c(C)c1-c1cc(C(C)[NH3+])c(C)s1,"[-0.12818, -0.224693, 0.231747, -0.303118, 0.138166, -0.36689, -0.010526, -0.125034, 0.093806, -0.369109, -0.111271, 0.034134, -0.218927, -0.064222, 0.22622, -0.399582, -0.472385, 0.053006, -0.370747, -0.00242, 0.106749, 0.106749, 0.106749, 0.134149, 0.123218, 0.123218, 0.123218, 0.121039, 0.121039, 0.121039, 0.141105, 0.092732, 0.12806, 0.12806, 0.12806, 0.393882, 0.393882, 0.393882, 0.134398, 0.134398, 0.134398]"
Clc1c(S)c(C(=O)N(C2CCCC2)CC([O-])=O)cc(Cl)c1,"[-0.101072, 0.135773, 0.003901, -0.211022, -0.024399, 0.493114, -0.664187, -0.161846, 0.134095, -0.186661, -0.117306, -0.109952, -0.181218, -0.177207, 0.715653, -0.780131, -0.846225, -0.191939, 0.18197, -0.116989, -0.219634, 0.202744, 0.060177, 0.083783, 0.087781, 0.068536, 0.073639, 0.066695, 0.067787, 0.075557, 0.080185, 0.112547, 0.124699, 0.152767, 0.168384]"
O=C1C(O)=C(c2ccccc2)C(c2ccccc2F)N1c1nnn[n-]1,"[-0.595198, 0.465926, 0.125407, -0.457146, -0.100601, 0.083096, -0.13526, -0.098407, -0.095588, -0.09777, -0.136944, 0.077529, -0.08826, -0.099616, -0.11544, -0.054245, -0.225308, 0.258462, -0.157977, -0.247459, 0.407555, -0.438483, -0.23218, -0.234173, -0.415254, 0.456321, 0.112009, 0.111704, 0.108322, 0.111897, 0.114489, 0.106056, 0.114166, 0.113152, 0.112262, 0.146956]"
CC(C)(C)OC(=O)NC1C2C=CC(O2)C1C(=O)[O-],"[-0.43385, 0.455441, -0.435642, -0.42665, -0.385181, 0.753725, -0.67913, -0.498092, 0.115665, 0.14187, -0.183392, -0.174055, 0.200396, -0.418254, -0.230637, 0.719146, -0.812541, -0.833502, 0.12565, 0.12034, 0.130407, 0.120099, 0.124967, 0.12877, 0.122356, 0.125975, 0.123514, 0.343849, 0.066497, 0.091619, 0.144064, 0.146645, 0.081357, 0.128577]"
C#CCN(CC1CC1)c1cc(CC)nc(-c2ccccn2)n1,"[-0.384724, -0.001242, -0.00019, -0.157499, -0.039178, -0.032142, -0.247754, -0.236603, 0.388422, -0.335837, 0.345153, -0.1506, -0.312069, -0.574809, 0.370633, 0.164212, -0.152593, -0.026346, -0.142436, 0.112152, -0.442482, -0.491055, 0.276963, 0.112114, 0.112114, 0.087559, 0.087559, 0.080152, 0.113628, 0.113628, 0.113628, 0.113628, 0.143257, 0.094003, 0.094003, 0.106395, 0.106395, 0.106395, 0.128221, 0.127334, 0.130658, 0.099355]"
Clc1ccc2c(c1Cl)NCc1cnoc1C2,"[-0.11941, 0.095433, -0.161879, -0.128495, 0.043943, 0.125537, -0.0029, -0.083958, -0.44177, 0.024017, -0.099889, 0.010799, -0.327335, -0.080187, 0.205303, -0.22546, 0.143035, 0.127549, 0.298424, 0.082695, 0.082695, 0.172339, 0.129756, 0.129756]"
CC(C)(C)OC(=O)N1CCCC(n2cnc(C(=O)[O-])n2)C1,"[-0.432697, 0.454094, -0.432697, -0.432697, -0.356855, 0.695245, -0.677679, -0.211329, -0.025579, -0.141487, -0.189092, 0.076102, 0.139312, 0.115221, -0.529598, 0.201808, 0.688782, -0.78311, -0.783114, -0.42406, -0.079358, 0.125872, 0.125872, 0.125872, 0.125872, 0.125872, 0.125872, 0.125872, 0.125872, 0.125872, 0.081987, 0.081987, 0.090015, 0.090015, 0.096813, 0.096813, 0.094323, 0.175612, 0.094187, 0.094187]"
[NH3+]C(CC(=O)[O-])c1ccccc1SC(F)(F)F,"[-0.467246, 0.174904, -0.356177, 0.743732, -0.838175, -0.77751, 0.010305, -0.136853, -0.064601, -0.0826, -0.120244, 0.034997, -0.165955, 0.717998, -0.230495, -0.230495, -0.230495, 0.384887, 0.384887, 0.384887, 0.072056, 0.139992, 0.139992, 0.141293, 0.120272, 0.123016, 0.127627]"
S=c1[nH]c(=O)n2nc(NC(=S)N)c(Cc3ccc(C)cc3)c2[nH]1,"[-0.616494, 0.475515, -0.425144, 0.673899, -0.598923, -0.049284, -0.382302, 0.316879, -0.368098, 0.552135, -0.784882, -0.6087, -0.158849, -0.172282, 0.09012, -0.154973, -0.158337, 0.150132, -0.374327, -0.158337, -0.154973, 0.251059, -0.328514, 0.412084, 0.377578, 0.398954, 0.398954, 0.1204, 0.1204, 0.110939, 0.11136, 0.117676, 0.117676, 0.117676, 0.11136, 0.110939, 0.358684]"
Brc1c(O)c(O)c2oc(=O)c(Br)c(C)c2c1,"[-0.096924, -0.002668, 0.202041, -0.484085, 0.099644, -0.477682, 0.136453, -0.216562, 0.594632, -0.625014, -0.161775, -0.059804, 0.2066, -0.381275, -0.067276, -0.167312, 0.459373, 0.456175, 0.147793, 0.147793, 0.147793, 0.142081]"
Cc1nc(Br)c2ncc(C[NH3+])c(N)n12,"[-0.439508, 0.378242, -0.530505, 0.058068, -0.087828, 0.217208, -0.49334, 0.112293, -0.21836, 0.025881, -0.44468, 0.412267, -0.62663, -0.148857, 0.156614, 0.156614, 0.156614, 0.113796, 0.121183, 0.121183, 0.39547, 0.39547, 0.39547, 0.386668, 0.386668]"
CC(=O)N(c1nc(C)c(C(=O)Nc2ccccc2O)s1)C(C)C,"[-0.483152, 0.619051, -0.566967, -0.220175, 0.295045, -0.49475, 0.303582, -0.396836, -0.281466, 0.583961, -0.629518, -0.378683, 0.125167, -0.181655, -0.135027, -0.09026, -0.250582, 0.238302, -0.521753, 0.050615, 0.240001, -0.398056, -0.398056, 0.167418, 0.167418, 0.167418, 0.136357, 0.136357, 0.136357, 0.314, 0.118122, 0.107949, 0.107643, 0.14292, 0.463568, 0.059475, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369]"
CC(C)OC(=O)C(C)(C(F)(F)F)C(F)(F)F,"[-0.4043, 0.305514, -0.4043, -0.287329, 0.619155, -0.55234, -0.306372, -0.350421, 0.76139, -0.23631, -0.23631, -0.23631, 0.76139, -0.23631, -0.23631, -0.23631, 0.126974, 0.126974, 0.126974, 0.055558, 0.126974, 0.126974, 0.126974, 0.152689, 0.152689, 0.152689]"
O=C([O-])C#CC1[NH2+]CCc2c(Br)ccc(O)c21,"[-0.795408, 0.781923, -0.803756, -0.219487, -0.073648, 0.168473, -0.231389, 0.019269, -0.188635, 0.050435, 0.021508, -0.135188, -0.103888, -0.235692, 0.303258, -0.522119, -0.135854, 0.149218, 0.377659, 0.377659, 0.108076, 0.108076, 0.112453, 0.112453, 0.131484, 0.156934, 0.466185]"
[NH3+]CC(Cc1ccccc1)c1nc2cc(F)ccc2[nH]1,"[-0.438514, 0.041365, -0.094143, -0.203695, 0.106239, -0.164417, -0.092518, -0.114067, -0.092518, -0.164417, 0.363304, -0.577166, 0.173345, -0.314535, 0.287045, -0.172391, -0.238351, -0.149929, 0.127678, -0.335594, 0.39562, 0.39562, 0.39562, 0.093492, 0.093492, 0.122961, 0.107969, 0.107969, 0.115576, 0.105593, 0.10385, 0.105593, 0.115576, 0.164723, 0.141227, 0.136535, 0.351862]"
CCC(C)NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1,"[-0.32462, -0.132362, 0.222075, -0.394378, -0.414995, 0.542608, -0.69298, 0.086494, -0.235412, 0.098444, 0.186557, -0.085097, -0.132507, 0.513034, -0.619196, -0.079102, -0.24078, 0.172911, -0.196742, -0.092747, -0.107133, -0.174144, 0.056986, -0.430226, 0.101786, 0.101786, 0.101786, 0.077596, 0.077596, 0.053305, 0.117517, 0.117517, 0.117517, 0.353149, 0.212348, 0.143132, 0.143132, 0.129739, 0.129739, 0.138371, 0.113805, 0.115862, 0.127629]"
COc1cc[nH]c(=O)c1-c1nc(C)c(C(=O)[O-])s1,"[-0.112199, -0.263582, 0.31654, -0.326392, 0.134725, -0.317721, 0.552343, -0.716013, -0.272351, 0.219686, -0.44993, 0.300635, -0.381767, -0.224333, 0.713968, -0.832714, -0.784399, 0.041725, 0.100651, 0.100651, 0.100651, 0.166623, 0.148099, 0.395015, 0.13003, 0.13003, 0.13003]"
ClCCN(P1(=O)OCC2N1C2)CCCl,"[-0.206604, -0.04962, -0.002359, -0.402775, 1.250132, -0.77972, -0.449529, 0.056506, 0.049626, -0.481264, -0.100875, -0.002359, -0.04962, -0.206604, 0.114157, 0.114157, 0.093517, 0.093517, 0.090472, 0.090472, 0.109939, 0.126746, 0.126746, 0.093517, 0.093517, 0.114157, 0.114157]"
s1cc2c(c1)N(C)c1c(cc(F)cc1)C(N1CC[NH+](C)CC1)=N2,"[0.095638, -0.292998, 0.149857, 0.094984, -0.301188, -0.159387, -0.215832, 0.144357, -0.063281, -0.240839, 0.287072, -0.167275, -0.200834, -0.151842, 0.336506, -0.177308, -0.052877, -0.065519, 0.038786, -0.244794, -0.072341, -0.060723, -0.487854, 0.173791, 0.171245, 0.115607, 0.099212, 0.117224, 0.155587, 0.154727, 0.134811, 0.089103, 0.103815, 0.127642, 0.128225, 0.339214, 0.142669, 0.140005, 0.148535, 0.132516, 0.126595, 0.11266, 0.094513]"
CC(C(=O)OC(C)(C)C)n1c(=O)c(=O)[nH]c2cccnc12,"[-0.370214, 0.032383, 0.603438, -0.595021, -0.316098, 0.449659, -0.430853, -0.430853, -0.430853, -0.148192, 0.407298, -0.570552, 0.471481, -0.625585, -0.336348, 0.117103, -0.127564, -0.139759, 0.089379, -0.335548, 0.222311, 0.125524, 0.125524, 0.125524, 0.137629, 0.126718, 0.126718, 0.126718, 0.126718, 0.126718, 0.126718, 0.126718, 0.126718, 0.126718, 0.409179, 0.166004, 0.131888, 0.102653]"
O=C([O-])c1nn(CC(F)F)cc1Br,"[-0.795684, 0.695683, -0.819617, -0.000685, -0.398498, 0.225848, -0.199516, 0.439134, -0.228179, -0.228179, -0.123331, -0.020449, -0.078311, 0.144138, 0.144138, 0.078232, 0.165274]"
P1(O)(NC(=O)c2ccc([N+]([O-])=O)cc2)=NCCCO1,"[1.278863, -0.576996, -0.635503, 0.561465, -0.449323, -0.01434, -0.085404, -0.108604, 0.06121, 0.560742, -0.367845, -0.365461, -0.105096, -0.109627, -0.80088, 0.100325, -0.22219, 0.113343, -0.444148, 0.401733, 0.313449, 0.122237, 0.129756, 0.128523, 0.114802, 0.036582, 0.062675, 0.08404, 0.09823, 0.068036, 0.049405]"
CC(=O)N1c2ccc(CC(C)[NH2+]C(C)C)cc2CC1C,"[-0.479452, 0.615632, -0.690124, -0.208666, 0.130298, -0.188972, -0.152289, 0.098399, -0.243405, 0.203631, -0.396996, -0.286328, 0.254822, -0.406743, -0.406743, -0.199492, 0.042797, -0.217393, 0.193475, -0.393327, 0.159451, 0.159451, 0.159451, 0.124109, 0.123364, 0.110548, 0.110548, 0.074795, 0.127879, 0.127879, 0.127879, 0.358125, 0.358125, 0.080074, 0.128693, 0.128693, 0.128693, 0.128693, 0.128693, 0.128693, 0.124948, 0.108899, 0.108899, 0.056798, 0.119163, 0.119163, 0.119163]"
CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(S(=O)(=O)[O-])c1,"[-0.309234, -0.146267, 0.326799, -0.606946, 0.635568, -0.662823, -0.416503, 0.48202, -0.61719, -0.267965, 0.095733, -0.092119, -0.14448, 0.160625, -0.109175, -0.157952, 1.306641, -0.753197, -0.776743, -0.776724, -0.116405, 0.107087, 0.107087, 0.107087, 0.096938, 0.096938, 0.407932, 0.407932, 0.413945, 0.393531, 0.393531, 0.132712, 0.149153, 0.132463]"
O=C(C1CSc2ccccc2O1)N1CCCC(n2ccnc2)C1,"[-0.658379, 0.48123, 0.081636, -0.217363, -0.068603, -0.06305, -0.124307, -0.124358, -0.088863, -0.208259, 0.223086, -0.28105, -0.144446, -0.03536, -0.1335, -0.183055, 0.104706, 0.006677, -0.124643, -0.038406, -0.549888, 0.091826, -0.078101, 0.096358, 0.147041, 0.147041, 0.122568, 0.111533, 0.106946, 0.13696, 0.091392, 0.091392, 0.092853, 0.092853, 0.091227, 0.091227, 0.09062, 0.151152, 0.127464, 0.148692, 0.097577, 0.097577]"
O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1C1CCCCC1,"[-0.627215, 0.459663, 0.117074, -0.261845, 0.30225, -0.360816, 0.165828, 0.148747, -0.208161, -0.201086, 0.046412, -0.170728, -0.427435, 0.006449, 0.496903, -0.611221, -0.191468, -0.043853, -0.156275, 0.129654, -0.185412, -0.118813, -0.127738, -0.118813, -0.185412, 0.392659, 0.192895, 0.169611, 0.154708, 0.135239, 0.121386, 0.121386, 0.061316, 0.08614, 0.08614, 0.072677, 0.072677, 0.069421, 0.069421, 0.072677, 0.072677, 0.08614, 0.08614]"
Cc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1F,"[-0.356849, 0.061445, -0.175399, -0.09598, -0.198422, 0.152017, -0.537661, 1.216119, -0.635945, -0.635945, -0.04921, -0.234451, 0.347755, -0.151886, -0.329821, 0.347755, -0.151886, -0.234451, 0.112167, -0.129461, 0.122836, 0.122836, 0.122836, 0.11649, 0.110761, 0.143474, 0.372783, 0.176725, 0.214641, 0.176725]"
CC(C)Oc1c(F)cc(N)cc1C1(C)COCC[NH2+]1,"[-0.40618, 0.289039, -0.40618, -0.282397, 0.055853, 0.210682, -0.137219, -0.359758, 0.329668, -0.713911, -0.30473, -0.043756, 0.249755, -0.435523, -0.019616, -0.302436, 0.04349, -0.033859, -0.262462, 0.122896, 0.122896, 0.122896, 0.03103, 0.122896, 0.122896, 0.122896, 0.163973, 0.35549, 0.35549, 0.153271, 0.139726, 0.139726, 0.139726, 0.082712, 0.082712, 0.080128, 0.080128, 0.121392, 0.121392, 0.372636, 0.372636]"
COC(=O)C1=C(C[NH+]2CCCC2)NC(=O)NC1c1cc(C)ccc1C,"[-0.12827, -0.233, 0.593188, -0.606943, -0.297343, 0.271919, -0.147899, 0.04071, -0.047103, -0.136837, -0.136837, -0.047103, -0.43208, 0.724167, -0.725332, -0.454778, 0.153155, -0.023289, -0.205037, 0.154558, -0.371951, -0.167452, -0.159001, 0.112065, -0.375504, 0.111271, 0.111271, 0.111271, 0.154849, 0.154849, 0.327675, 0.122068, 0.122068, 0.091638, 0.091638, 0.091638, 0.091638, 0.122068, 0.122068, 0.342966, 0.371669, 0.070615, 0.105428, 0.117728, 0.117728, 0.117728, 0.110887, 0.107455, 0.119261, 0.119261, 0.119261]"
Cc1cc[nH]c(=O)c1NCc1cc2cc3c(cc2[nH]c1=O)OCO3,"[-0.364143, 0.14444, -0.26945, 0.071067, -0.311585, 0.484536, -0.731807, -0.019801, -0.425985, 0.005037, -0.095809, -0.096184, -0.009972, -0.237828, 0.142984, 0.197831, -0.312844, 0.221459, -0.365883, 0.530295, -0.723919, -0.255295, 0.221579, -0.268858, 0.133487, 0.116031, 0.132754, 0.13428, 0.128242, 0.386341, 0.266214, 0.060922, 0.084512, 0.130803, 0.158169, 0.178892, 0.3742, 0.089436, 0.095851]"
S1C(c2cnccc2)N(C2CCCCC2)C(=O)C1,"[-0.128285, 0.068151, -0.004205, 0.058823, -0.421168, 0.098886, -0.128864, -0.072651, -0.220125, 0.141408, -0.184054, -0.109579, -0.128633, -0.114927, -0.184772, 0.566605, -0.656721, -0.289036, 0.117134, 0.106519, 0.093507, 0.128817, 0.126103, 0.064312, 0.075445, 0.083004, 0.071395, 0.069489, 0.068269, 0.069021, 0.069457, 0.067531, 0.087109, 0.085774, 0.157362, 0.168896]"
Nc1nc(N)c2c(n1)Nc1ccc(Cl)nc1S2,"[-0.706084, 0.636405, -0.697162, 0.478653, -0.67196, -0.301254, 0.422484, -0.665067, -0.361531, 0.16379, -0.113636, -0.202174, 0.293267, -0.147869, -0.436678, 0.13551, -0.021623, 0.384893, 0.384893, 0.373368, 0.373368, 0.361631, 0.157917, 0.158859]"
N#CCC=C1c2ccccc2CSc2ccccc21,"[-0.568709, 0.404009, -0.176148, -0.143562, 0.015177, 0.011888, -0.135351, -0.101837, -0.098806, -0.146377, 0.075376, -0.173426, -0.158449, 0.028122, -0.125689, -0.100222, -0.087307, -0.137835, 0.034251, 0.155208, 0.155208, 0.11755, 0.113483, 0.111846, 0.110784, 0.114111, 0.124962, 0.124962, 0.113683, 0.11416, 0.109361, 0.119581]"
O=c1[nH]nc2cc(-c3cccnc3)nc(-c3ccccc3F)n12,"[-0.655761, 0.618282, -0.234983, -0.391583, 0.325264, -0.268248, 0.246368, -0.015001, -0.060009, -0.134975, 0.107848, -0.416895, 0.076171, -0.461415, 0.4124, -0.148743, -0.077908, -0.120855, -0.042842, -0.232089, 0.287298, -0.146987, -0.228309, 0.398619, 0.183259, 0.123475, 0.134686, 0.09609, 0.103769, 0.12438, 0.120143, 0.12078, 0.157771]"
CCC1(C)COC(c2ccc3c(c2)OCO3)OC1,"[-0.323862, -0.125437, 0.104745, -0.379207, 0.016879, -0.370157, 0.326212, -0.011876, -0.136849, -0.198254, 0.16213, 0.162498, -0.23834, -0.278274, 0.22624, -0.279706, -0.370157, 0.016879, 0.102628, 0.102628, 0.102628, 0.071965, 0.071965, 0.111352, 0.111352, 0.111352, 0.072154, 0.072154, 0.035085, 0.10944, 0.149324, 0.151512, 0.088346, 0.088346, 0.072154, 0.072154]"
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1CC2,"[-0.670253, 1.089984, -0.670253, -0.118315, -0.080196, -0.086582, -0.061766, -0.086582, -0.080196, -0.162831, -0.17293, 0.033447, -0.150926, -0.148638, 0.022715, -0.148638, -0.150926, 0.127282, 0.12484, 0.121062, 0.12484, 0.127282, 0.131047, 0.087485, 0.087485, 0.058641, 0.071879, 0.071879, 0.076197, 0.076197, 0.060613, 0.076197, 0.076197, 0.071879, 0.071879]"
Cc1cc(S(N)(=O)=O)cc(S(N)(=O)=O)c1N,"[-0.370381, 0.070943, -0.115775, -0.180057, 1.288745, -0.844491, -0.681035, -0.681035, -0.052162, -0.273066, 1.288085, -0.847563, -0.657272, -0.657272, 0.2993, -0.602661, 0.13147, 0.13147, 0.13147, 0.133951, 0.405413, 0.405413, 0.132941, 0.407026, 0.407026, 0.36476, 0.36476]"
Cc1ccc(Cl)c(O)c1C(=O)N1CC[NH2+]CC1,"[-0.37385, 0.162831, -0.177134, -0.122947, 0.002318, -0.106395, 0.249737, -0.486804, -0.226817, 0.526948, -0.6722, -0.162017, -0.048149, -0.028931, -0.187188, -0.028931, -0.048149, 0.125645, 0.125645, 0.125645, 0.123478, 0.136033, 0.436824, 0.103162, 0.103162, 0.121996, 0.121996, 0.376889, 0.376889, 0.121996, 0.121996, 0.103162, 0.103162]"
Cn1cnnc1SC=C(O)N1CCN(c2ccccc2)CC1,"[-0.244282, 0.048413, 0.08896, -0.367292, -0.403731, 0.198996, -0.050373, -0.51348, 0.440984, -0.508722, -0.152801, -0.03453, -0.047244, -0.192206, 0.183862, -0.221544, -0.085332, -0.155714, -0.085332, -0.221544, -0.047244, -0.03453, 0.137154, 0.137154, 0.137154, 0.180449, 0.137907, 0.420082, 0.091752, 0.091752, 0.084937, 0.084937, 0.11506, 0.107198, 0.103516, 0.107198, 0.11506, 0.084937, 0.084937, 0.091752, 0.091752]"
CC(C)Oc1ncccc1I,"[-0.402446, 0.303163, -0.402446, -0.29823, 0.400723, -0.442239, 0.112462, -0.174941, -0.043949, -0.106048, -0.074729, 0.121211, 0.121211, 0.121211, 0.0385, 0.121211, 0.121211, 0.121211, 0.098661, 0.128765, 0.135491]"
O=C(Nc1cccc(C=Cc2ccncc2)c1)[C@H]1CCCO1,"[-0.681923, 0.540692, -0.445385, 0.226475, -0.187872, -0.070795, -0.150725, 0.112139, -0.116655, -0.150388, 0.154744, -0.191953, 0.108617, -0.449098, 0.108617, -0.191953, -0.224454, 0.08806, -0.175496, -0.14746, 0.077964, -0.362002, 0.378697, 0.132404, 0.114118, 0.115528, 0.121122, 0.119632, 0.131427, 0.091828, 0.091828, 0.131427, 0.136285, 0.08554, 0.092559, 0.092559, 0.088171, 0.088171, 0.058778, 0.058778]"
COC(=O)[C@]1(NC(=O)C=C(C)C2CC2)CC[C@@H](C)CC1,"[-0.128565, -0.230958, 0.568232, -0.562609, 0.154443, -0.460567, 0.641426, -0.722654, -0.359452, 0.207939, -0.385207, -0.059769, -0.229748, -0.229748, -0.201682, -0.150774, 0.080584, -0.366395, -0.150774, -0.201682, 0.115558, 0.115558, 0.115558, 0.341514, 0.142641, 0.126307, 0.126307, 0.126307, 0.097842, 0.113663, 0.113663, 0.113663, 0.113663, 0.092459, 0.092459, 0.076912, 0.076912, 0.042128, 0.102037, 0.102037, 0.102037, 0.076912, 0.076912, 0.092459, 0.092459]"
[NH3+]CC1(c2sccc2Br)CCOCC1,"[-0.420581, -0.011106, 0.116147, -0.091295, 0.0892, -0.167468, -0.165736, 0.039923, -0.078719, -0.241531, 0.080018, -0.360657, 0.080018, -0.241531, 0.390793, 0.390793, 0.390793, 0.101219, 0.101219, 0.176431, 0.145632, 0.105561, 0.105561, 0.063548, 0.063548, 0.063548, 0.063548, 0.105561, 0.105561]"
CC(C)C(C(=O)Nc1nc[nH]n1)n1cnc2cc(F)c(F)cc12,"[-0.367511, 0.089641, -0.367511, -0.051671, 0.561846, -0.58398, -0.436549, 0.498301, -0.575529, 0.172021, -0.092413, -0.461324, -0.039355, 0.159469, -0.558165, 0.169428, -0.273743, 0.165713, -0.139696, 0.180671, -0.138111, -0.293464, 0.091829, 0.112873, 0.112873, 0.112873, 0.067514, 0.112873, 0.112873, 0.112873, 0.137119, 0.382087, 0.160391, 0.377314, 0.130866, 0.17245, 0.185127]"
COc1c2c(cc3c1C(CC(O)C(F)(F)F)[NH+](C)CC3)OCO2,"[-0.134399, -0.16416, 0.143434, 0.015332, 0.187082, -0.294438, 0.087725, -0.158446, 0.121783, -0.244835, 0.047761, -0.560477, 0.714825, -0.250418, -0.254313, -0.259855, 6.8e-05, -0.247695, -0.032001, -0.191354, -0.273599, 0.225301, -0.254215, 0.106531, 0.106531, 0.106531, 0.150908, 0.093224, 0.119058, 0.119058, 0.117269, 0.445663, 0.332627, 0.149442, 0.149442, 0.149442, 0.114827, 0.114827, 0.111307, 0.111307, 0.08945, 0.08945]"
COc1cc(OC)c(-c2cnc(C[NH3+])o2)c(OC)c1,"[-0.129065, -0.228764, 0.330471, -0.418619, 0.292953, -0.20794, -0.126265, -0.265621, 0.204257, -0.104447, -0.485886, 0.373761, -0.065053, -0.445297, -0.223109, 0.283328, -0.210866, -0.127743, -0.412814, 0.110349, 0.110349, 0.110349, 0.145882, 0.108466, 0.108466, 0.108466, 0.150639, 0.153428, 0.153428, 0.411872, 0.411872, 0.411872, 0.108466, 0.108466, 0.108466, 0.145882]"
O=C([O-])c1c(Br)cccc1S(=O)(=O)c1ccccc1,"[-0.743775, 0.666428, -0.797302, -0.063458, 0.089864, -0.10474, -0.098939, -0.065165, -0.080778, -0.118677, 1.092556, -0.6533, -0.6533, -0.116976, -0.068305, -0.091592, -0.058744, -0.091592, -0.068305, 0.142203, 0.13148, 0.135574, 0.125007, 0.125059, 0.11671, 0.125059, 0.125007]"
Oc1ccc(-n2nnnc2SC(C2CCCO2)C(F)(F)F)cc1,"[-0.552231, 0.351924, -0.222362, -0.129613, 0.085923, 0.079045, -0.160832, -0.105998, -0.334376, 0.194587, 0.024238, -0.27651, 0.208265, -0.187602, -0.143568, 0.074014, -0.344907, 0.771831, -0.251341, -0.251341, -0.251341, -0.129613, -0.222362, 0.470404, 0.149289, 0.138478, 0.172674, 0.065707, 0.097139, 0.097139, 0.086681, 0.086681, 0.061105, 0.061105, 0.138478, 0.149289]"
O=C1C2CC[NH+](CC2)C1Cc1ccc2ccccc2c1O,"[-0.336784, 0.47294, -0.0316, -0.163283, -0.010946, -0.066349, 0.042055, -0.332334, -0.425733, -0.070246, -0.032865, -0.139056, -0.188958, 0.081277, -0.14322, -0.102796, -0.09565, -0.146574, -0.056414, 0.209818, -0.47278, 0.090903, 0.114225, 0.101797, 0.117222, 0.111294, 0.37127, 0.16545, 0.18386, 0.14138, 0.135023, 0.176, 0.078354, 0.109359, 0.113841, 0.111907, 0.111797, 0.108106, 0.106633, 0.12633, 0.434747]"
[NH2+]=C(Nc1nc(-c2ncccc2)cc2c1cccc2)c1nccnc1,"[-0.525288, 0.476, -0.360628, 0.362187, -0.406507, 0.179487, 0.194719, -0.431363, 0.106474, -0.145623, -0.026651, -0.168617, -0.215137, 0.114194, -0.054818, -0.121783, -0.073221, -0.069709, -0.130989, 0.075175, -0.297381, 0.076956, 0.085254, -0.31007, 0.052364, 0.344669, 0.410298, 0.335021, 0.097934, 0.129781, 0.124846, 0.133922, 0.138126, 0.133763, 0.118435, 0.118569, 0.125226, 0.127872, 0.127655, 0.148858]"
COc1ccc(OC)c2nc(Cl)c(CC#N)cc12,"[-0.131791, -0.216373, 0.2017, -0.222471, -0.190465, 0.163636, -0.241539, -0.129176, 0.141005, -0.438955, 0.2682, -0.113238, 0.025058, -0.226096, 0.38749, -0.554241, -0.091148, -0.057819, 0.106474, 0.106474, 0.106474, 0.139093, 0.135885, 0.107912, 0.107912, 0.107912, 0.182765, 0.182765, 0.142557]"
P(=O)(OCC)(c1ccccc1)C1(O)CCCCC1,"[0.893834, -0.675738, -0.351391, 0.128209, -0.354992, -0.170509, -0.052151, -0.088358, -0.073238, -0.091139, -0.083619, 0.133056, -0.490324, -0.219222, -0.112589, -0.11924, -0.114273, -0.186734, 0.052288, 0.04114, 0.111224, 0.09454, 0.128935, 0.118387, 0.097762, 0.09526, 0.094347, 0.083434, 0.370742, 0.091131, 0.085944, 0.062967, 0.069573, 0.065684, 0.063241, 0.063557, 0.079737, 0.064389, 0.094135]"
O=C(Nc1cccc(C2(O)COC2)c1)OCc1ccccc1,"[-0.65914, 0.746798, -0.45891, 0.262449, -0.217941, -0.070698, -0.175993, 0.032836, 0.280295, -0.622427, -0.031023, -0.376785, -0.031023, -0.237032, -0.337858, 0.032512, 0.058793, -0.145049, -0.096602, -0.099346, -0.096602, -0.145049, 0.376841, 0.120572, 0.112464, 0.110451, 0.444833, 0.092329, 0.092329, 0.092329, 0.092329, 0.127385, 0.084299, 0.084299, 0.115912, 0.10896, 0.107595, 0.10896, 0.115912]"
COc1ccccc1-n1nc(C(C)C)nc1C(NC(C)=O)C(C)C,"[-0.119263, -0.245501, 0.184853, -0.193381, -0.063957, -0.096465, -0.136678, 0.020814, 0.082668, -0.43162, 0.328421, 0.057087, -0.353871, -0.353871, -0.536978, 0.249335, 0.051688, -0.424826, 0.673445, -0.486028, -0.731801, 0.083003, -0.363418, -0.363418, 0.101069, 0.101069, 0.101069, 0.146709, 0.11724, 0.119558, 0.137877, 0.075215, 0.110309, 0.110309, 0.110309, 0.110309, 0.110309, 0.110309, 0.077948, 0.332763, 0.159286, 0.159286, 0.159286, 0.060894, 0.109773, 0.109773, 0.109773, 0.109773, 0.109773, 0.109773]"
Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CCC#N,"[-0.353815, 0.023388, 0.028571, 0.113722, -0.234685, 0.085919, -0.348404, 0.545481, -0.582714, -0.270416, 0.180597, -0.165531, -0.085486, -0.097308, -0.085486, -0.165531, 0.610721, -0.621101, -0.133961, -0.014554, -0.217797, 0.401939, -0.550247, 0.132294, 0.132294, 0.132294, 0.122674, 0.122674, 0.122674, 0.133918, 0.114569, 0.110056, 0.114569, 0.133918, 0.118049, 0.118049, 0.164333, 0.164333]"
O=C1CCC(OCc2ccccc2)N1S(=O)(=O)c1ccccc1,"[-0.638247, 0.617484, -0.261666, -0.185967, 0.302133, -0.337367, 0.028997, 0.059567, -0.143126, -0.093955, -0.110488, -0.093955, -0.143126, -0.400841, 1.199271, -0.615048, -0.615048, -0.13682, -0.063872, -0.086428, -0.044245, -0.086428, -0.063872, 0.145482, 0.145482, 0.106293, 0.106293, 0.061387, 0.071679, 0.071679, 0.110295, 0.105423, 0.1067, 0.105423, 0.110295, 0.13926, 0.130966, 0.12617, 0.130966, 0.13926]"
NC(=O)c1cc2c(cc1Br)OCCO2,"[-0.684254, 0.642584, -0.72219, -0.103984, -0.199, 0.151492, 0.169121, -0.239932, 0.084723, -0.126188, -0.253807, 0.012745, 0.017558, -0.260341, 0.39671, 0.39671, 0.157567, 0.162545, 0.099486, 0.099486, 0.099486, 0.099486]"
Nc1ncc(Br)cc1Sc1ccccc1,"[-0.668091, 0.426295, -0.485597, 0.07699, 0.020548, -0.140153, -0.10585, -0.087804, -0.107848, 0.065697, -0.137842, -0.085722, -0.099728, -0.085722, -0.137842, 0.368452, 0.368452, 0.106978, 0.143327, 0.116935, 0.111866, 0.107857, 0.111866, 0.116935]"
O=C([O-])CCC(C(=O)c1ccccc1)n1nc2ccccc2n1,"[-0.82711, 0.752557, -0.863989, -0.277307, -0.132867, -0.055021, 0.457245, -0.466942, -0.053425, -0.109749, -0.087799, -0.085188, -0.087799, -0.109749, 0.293426, -0.38274, 0.137922, -0.151885, -0.086313, -0.086313, -0.151885, 0.137922, -0.38274, 0.111375, 0.111375, 0.091722, 0.091722, 0.154476, 0.117679, 0.11283, 0.110302, 0.11283, 0.117679, 0.130284, 0.113596, 0.113596, 0.130284]"
N#CCc1cc(=O)c2c(Cl)ccc(Cl)c2[nH]1,"[-0.538266, 0.394192, -0.272636, 0.315978, -0.382079, 0.47025, -0.646806, -0.156824, 0.158209, -0.111027, -0.162344, -0.102253, 0.041924, -0.09154, 0.178227, -0.314326, 0.205485, 0.205485, 0.169465, 0.14671, 0.158564, 0.333609]"
[O-]C(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)C)CC(C)C)[C@H](c2oncc2)C1,"[-0.797298, 0.670306, -0.762292, 0.028071, -0.216124, 0.048672, 0.117486, -0.448182, 0.67716, -0.735199, -0.491841, -0.248289, 0.137654, -0.366604, -0.363476, -0.087974, 0.23199, -0.067511, -0.309446, 0.060676, -0.290796, -0.176484, 0.128548, 0.352214, 0.35138, 0.089637, 0.058429, 0.349986, 0.156464, 0.164098, 0.159264, 0.112202, 0.107349, 0.044037, 0.111395, 0.100636, 0.107857, 0.102876, 0.103501, 0.105856, 0.125001, 0.163463, 0.182287, 0.110663, 0.102355]"
CC(C)Cc1nc(C(=O)Nc2nnc(C(F)F)s2)cs1,"[-0.366454, 0.13957, -0.367191, -0.23647, 0.236861, -0.435674, 0.058628, 0.572861, -0.587925, -0.392851, 0.339157, -0.318679, -0.22162, 0.024594, 0.409177, -0.222144, -0.220995, 0.073105, -0.203887, 0.104732, 0.108745, 0.101491, 0.110549, 0.042358, 0.105343, 0.10927, 0.109251, 0.11942, 0.115971, 0.375981, 0.102388, 0.214439]"
S1C2=[NH+]C(C)=C(C(=O)OCC)C(c3ccc(OC)cc3)N2C(C)=C1,"[0.17962, 0.268165, -0.331611, 0.325447, -0.416844, -0.282202, 0.614153, -0.608845, -0.277035, 0.123794, -0.373214, 0.094518, -0.013979, -0.100971, -0.208012, 0.268934, -0.243803, -0.127738, -0.226991, -0.097665, -0.077951, 0.253399, -0.395801, -0.296382, 0.392139, 0.151124, 0.147026, 0.152279, 0.068064, 0.079023, 0.116783, 0.119394, 0.126882, 0.101068, 0.113944, 0.136203, 0.103822, 0.114429, 0.102623, 0.130912, 0.119997, 0.159614, 0.137448, 0.153982, 0.224258]"
CC(C)([NH3+])CNS(=O)(=O)Cc1cccc2cccnc12,"[-0.430937, 0.356297, -0.430937, -0.513543, -0.063168, -0.551689, 1.250751, -0.636649, -0.636649, -0.362644, 0.049386, -0.126728, -0.087423, -0.103997, 0.033317, -0.103997, -0.149269, 0.118256, -0.400457, 0.155863, 0.134475, 0.134475, 0.134475, 0.134475, 0.134475, 0.134475, 0.390263, 0.390263, 0.390263, 0.111893, 0.111893, 0.351234, 0.177781, 0.177781, 0.125794, 0.118827, 0.127511, 0.127511, 0.13138, 0.094971]"
CSc1cccc(CN(C)C(=O)C(C)(O)c2ccccc2)c1,"[-0.351557, -0.100219, 0.069568, -0.158538, -0.075268, -0.159907, 0.094326, -0.071921, -0.076073, -0.22443, 0.421459, -0.630071, 0.262976, -0.41222, -0.59584, 0.008198, -0.134094, -0.103356, -0.106425, -0.103356, -0.134094, -0.209079, 0.147047, 0.147047, 0.147047, 0.114199, 0.109995, 0.10783, 0.096433, 0.096433, 0.109974, 0.109974, 0.109974, 0.135179, 0.135179, 0.135179, 0.429202, 0.108221, 0.107957, 0.10414, 0.107957, 0.108221, 0.122739]"
CC(C)Nc1cc(Cl)nc(NC(C)C)c1C#N,"[-0.392039, 0.260419, -0.392039, -0.367972, 0.316463, -0.396649, 0.357156, -0.14311, -0.539197, 0.418792, -0.397917, 0.269627, -0.394197, -0.394197, -0.287556, 0.360521, -0.577009, 0.117259, 0.117259, 0.117259, 0.054894, 0.117259, 0.117259, 0.117259, 0.318663, 0.160429, 0.324386, 0.042045, 0.115822, 0.115822, 0.115822, 0.115822, 0.115822, 0.115822]"
O1[C@@H](n2nc(C(=[NH2+])N)c(C(=[NH2+])N)c2N)[C@H](O)[C@@H](O)[C@@H]1CO,"[-0.354505, 0.199096, -0.004243, -0.367615, 0.04927, 0.53634, -0.618788, -0.602865, -0.327358, 0.595942, -0.612802, -0.615742, 0.357078, -0.647295, 0.146089, -0.616194, 0.138562, -0.577052, 0.111362, 0.061971, -0.620298, 0.091317, 0.428172, 0.411798, 0.356598, 0.41917, 0.416698, 0.40953, 0.410045, 0.415826, 0.402316, 0.315935, 0.082794, 0.450455, 0.067679, 0.446955, 0.075828, 0.065498, 0.058578, 0.443853]"
COc1cc(OC)c(-c2ccc(CC#N)c(C)n2)c(OC)c1,"[-0.126334, -0.23655, 0.324601, -0.412739, 0.279555, -0.22308, -0.127465, -0.274744, 0.272431, -0.188967, -0.078015, 0.010857, -0.222294, 0.391932, -0.559357, 0.286405, -0.409655, -0.506676, 0.279555, -0.22308, -0.127465, -0.412739, 0.108276, 0.108276, 0.108276, 0.143445, 0.108808, 0.108808, 0.108808, 0.135657, 0.133968, 0.173581, 0.173581, 0.134157, 0.134157, 0.134157, 0.108808, 0.108808, 0.108808, 0.143445]"
NC(=[NH2+])NCc1ccc(N)c(I)c1,"[-0.719183, 0.677649, -0.728322, -0.440682, 0.001231, 0.041379, -0.143516, -0.136708, 0.270501, -0.690452, -0.136708, -0.093994, -0.143516, 0.412341, 0.412341, 0.410122, 0.410122, 0.358679, 0.085029, 0.085029, 0.121774, 0.134506, 0.345301, 0.345301, 0.121774]"
COc1ccc(C2c3cc4c(cc3OC(O)C2C)OCO4)cc1,"[-0.123661, -0.260047, 0.257513, -0.230426, -0.112093, 0.053884, -0.048892, -0.053052, -0.225761, 0.13507, 0.171079, -0.314736, 0.213351, -0.353775, 0.411663, -0.662533, -0.050813, -0.356177, -0.281551, 0.227723, -0.28816, -0.112093, -0.230426, 0.104018, 0.104018, 0.104018, 0.127733, 0.109964, 0.077771, 0.13636, 0.169951, 0.032293, 0.448004, 0.074601, 0.111097, 0.111097, 0.111097, 0.087099, 0.087099, 0.109964, 0.127733]"
S=C1O/C(=C\c2ccc(F)cc2)C(=O)N1c1ccc(C([O-])=O)cc1,"[-0.468086, 0.408907, -0.192132, 0.071937, -0.121032, 0.079213, -0.09118, -0.23113, 0.309852, -0.164087, -0.224944, -0.090689, 0.486993, -0.513049, -0.210453, 0.187765, -0.166164, -0.080507, -0.049327, 0.694166, -0.821715, -0.822197, -0.075775, -0.169165, 0.168649, 0.12752, 0.156142, 0.152641, 0.124143, 0.147346, 0.117788, 0.115297, 0.143274]"
O=c1nc(NCCC2N=c3ccccc3=N2)[nH]nc1-c1ccccc1,"[-0.677272, 0.544284, -0.647571, 0.544877, -0.386241, 0.048686, -0.196892, 0.260649, -0.485061, 0.22813, -0.162014, -0.047167, -0.05048, -0.162013, 0.226568, -0.469456, -0.217751, -0.183155, 0.037329, 0.043903, -0.133227, -0.093283, -0.096673, -0.094277, -0.131005, 0.368539, 0.060208, 0.074022, 0.11712, 0.107652, 0.116014, 0.133938, 0.125525, 0.128961, 0.133172, 0.377959, 0.108617, 0.111662, 0.109518, 0.111358, 0.114848]"
CCN(C)S(=O)(=O)Nc1ccn(Cc2cccnc2)n1,"[-0.354142, 0.036076, -0.256246, -0.211845, 1.264802, -0.62704, -0.62704, -0.56453, 0.34805, -0.337819, -0.064106, 0.179729, -0.102449, 0.038053, -0.080933, -0.134319, 0.102189, -0.423957, 0.054511, -0.480603, 0.114669, 0.114669, 0.114669, 0.080077, 0.080077, 0.118265, 0.118265, 0.118265, 0.378346, 0.164116, 0.155138, 0.12061, 0.12061, 0.11742, 0.131887, 0.093067, 0.101469]"
N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1N,"[-0.406473, 0.25753, 0.251962, -0.47273, 0.168957, -0.131262, -0.202146, 0.182692, -0.128488, 0.104564, -0.112959, 0.009517, -0.03445, 0.015579, -0.145691, -0.142445, -0.070614, -0.213096, 0.240718, -0.672937, 0.144564, 0.166188, 0.128764, 0.111113, 0.109714, 0.130006, 0.355712, 0.355712]"
CC[NH+]1CCN2c3ccccc3CC(C#N)(C#N)C2C1,"[-0.361155, 0.012664, -0.000577, -0.072007, -0.064647, -0.209583, 0.127703, -0.202108, -0.087401, -0.130957, -0.13552, 0.012722, -0.21099, 0.06289, 0.297905, -0.427649, 0.297905, -0.427649, 0.054853, -0.112855, 0.124802, 0.124802, 0.124802, 0.115813, 0.115813, 0.334757, 0.133373, 0.133373, 0.113443, 0.113443, 0.129713, 0.111418, 0.108284, 0.118935, 0.138546, 0.138546, 0.127898, 0.134348, 0.134348]"
CCC(C)c1nc(C#N)cc2cc3c(cc12)OCCO3,"[-0.319655, -0.105338, 0.01323, -0.358661, 0.229723, -0.474243, 0.173884, 0.299722, -0.503462, -0.187872, 0.100687, -0.25037, 0.17698, 0.1712, -0.226511, -0.003248, -0.242027, 0.012374, 0.012374, -0.243773, 0.101105, 0.101105, 0.101105, 0.073757, 0.073757, 0.061342, 0.112695, 0.112695, 0.112695, 0.164189, 0.161638, 0.142055, 0.101712, 0.101712, 0.101712, 0.101712]"
CC[NH2+]CC(C(C)C)C1CS(=O)(=O)c2ccccc21,"[-0.364542, 0.037874, -0.184056, -0.060326, -0.057441, 0.086216, -0.371327, -0.371327, -0.00033, -0.362255, 1.175917, -0.682993, -0.682993, -0.168292, -0.068614, -0.097994, -0.055658, -0.129984, 0.073003, 0.123571, 0.123571, 0.123571, 0.10488, 0.10488, 0.345845, 0.345845, 0.124471, 0.124471, 0.077133, 0.057758, 0.111072, 0.111072, 0.111072, 0.111072, 0.111072, 0.111072, 0.09761, 0.184316, 0.184316, 0.135017, 0.125527, 0.122278, 0.113632]"
ClCCCC[NH+](CC#CCN1C(=O)CCC1)C,"[-0.238169, -0.018707, -0.135184, -0.152948, -0.048715, 0.028918, -0.011892, -0.126343, -0.102542, 0.016722, -0.157047, 0.554306, -0.691031, -0.265704, -0.124089, -0.031621, -0.245675, 0.112033, 0.109117, 0.087185, 0.090362, 0.090446, 0.103534, 0.114492, 0.124969, 0.327607, 0.161664, 0.15595, 0.127837, 0.117761, 0.128032, 0.128791, 0.090086, 0.088394, 0.077165, 0.077229, 0.145145, 0.133845, 0.158078]"
O=CN1c2c(OC)c(OC)cc3c2[C@@H](CCN3C=O)[C@@H]1OC,"[-0.584021, 0.408296, -0.158822, 0.063908, 0.034409, -0.245412, -0.139783, 0.192814, -0.203452, -0.130048, -0.357004, 0.161736, -0.116762, -0.060643, -0.168044, -0.011393, -0.101922, 0.387154, -0.624072, 0.267654, -0.3115, -0.137429, 0.076821, 0.103739, 0.103739, 0.103739, 0.110872, 0.110872, 0.110872, 0.15096, 0.093465, 0.102889, 0.102889, 0.086977, 0.086977, 0.116594, 0.080571, 0.097453, 0.097453, 0.097453]"
S(=O)(=O)(Nc1nc(=O)n(C)cc1)c1ccc(C)cc1,"[1.22624, -0.621468, -0.621328, -0.53342, 0.519466, -0.651893, 0.654436, -0.733619, -0.045247, -0.22482, 0.096851, -0.338923, -0.147945, -0.061762, -0.151659, 0.205275, -0.388314, -0.152698, -0.060821, 0.384345, 0.127937, 0.132216, 0.122213, 0.156972, 0.177385, 0.135487, 0.133922, 0.128285, 0.129249, 0.135077, 0.133656, 0.134908]"
Cc1nn(C)c(Cl)c1CSc1ccccc1O,"[-0.377471, 0.225066, -0.48357, 0.183505, -0.251138, 0.089089, -0.053352, -0.123376, -0.135217, -0.151071, -0.065205, -0.115439, -0.141059, -0.073348, -0.249861, 0.295647, -0.523932, 0.132042, 0.132042, 0.132042, 0.131956, 0.131956, 0.131956, 0.112804, 0.112804, 0.111851, 0.108475, 0.108747, 0.142869, 0.461185]"
Cc1c(C([NH3+])(CC(=O)[O-])C(C)C)c2ccccc2n1C,"[-0.39305, 0.182697, -0.218747, 0.276798, -0.480091, -0.378685, 0.739808, -0.825431, -0.770513, 0.045762, -0.362907, -0.362907, -0.025029, -0.149847, -0.134047, -0.11688, -0.193962, 0.106199, -0.041705, -0.215149, 0.136382, 0.136382, 0.136382, 0.367541, 0.367541, 0.367541, 0.134209, 0.134209, 0.061015, 0.112539, 0.112539, 0.112539, 0.112539, 0.112539, 0.112539, 0.108569, 0.104241, 0.106206, 0.120038, 0.120732, 0.120732, 0.120732]"
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,"[-0.5379, 0.520204, -0.192596, 0.151764, -0.391116, -0.0128, -0.22572, 0.286745, -0.683251, -0.207019, -0.173258, -0.156071, -0.152103, -0.015055, -0.060023, 0.167484, -0.396161, -0.129416, 0.403222, -0.527817, -0.14459, -0.156637, -0.334432, 0.107573, 0.1106, 0.1106, 0.1106, 0.057479, 0.083696, 0.083696, 0.01887, 0.42918, 0.083568, 0.083568, 0.075564, 0.075564, 0.076876, 0.076876, 0.077635, 0.077635, 0.064985, 0.068952, 0.124736, 0.124736, 0.124736, 0.095863, 0.053921, 0.08161, 0.08161, 0.081171, 0.081171, 0.121738, 0.121738]"
CCOc1ccc(F)c(C(=O)NC(CC)(CC)C(N)=O)c1F,"[-0.365596, 0.118895, -0.260244, 0.130562, -0.178553, -0.219862, 0.274195, -0.151026, -0.278715, 0.600604, -0.635794, -0.430787, 0.145402, -0.143077, -0.322801, -0.1547, -0.31833, 0.593063, -0.666515, -0.679955, 0.187999, -0.123958, 0.11771, 0.11771, 0.11771, 0.069832, 0.069832, 0.144016, 0.154989, 0.323952, 0.092307, 0.092307, 0.102728, 0.102728, 0.102728, 0.092307, 0.092307, 0.102728, 0.102728, 0.102728, 0.388922, 0.388922]"
Fc1c(N2C[C@@H]([NH3+])CC2)c(C)c2n(c(=O)c(C([O-])=O)cc2C=C)c1,"[-0.125454, 0.166313, 0.064808, -0.032241, -0.112685, 0.208617, -0.48204, -0.215425, -0.021768, -0.029587, -0.36352, 0.109444, -0.031767, 0.465025, -0.690509, -0.281472, 0.742955, -0.82842, -0.830414, -0.079913, -0.043976, -0.042828, -0.349944, -0.121411, 0.100401, 0.108679, 0.087235, 0.398496, 0.397514, 0.417094, 0.110769, 0.112724, 0.08157, 0.09452, 0.127774, 0.111119, 0.128687, 0.123845, 0.098467, 0.138159, 0.132851, 0.156312]"
C[NH2+]C(C(=O)[O-])c1nnc2sc3ccccc3n12,"[-0.200522, -0.150206, -0.06944, 0.668657, -0.734789, -0.733963, 0.250706, -0.326458, -0.370207, 0.215494, 0.061978, -0.020459, -0.119448, -0.089958, -0.082459, -0.152421, 0.143234, -0.081709, 0.138429, 0.138429, 0.138429, 0.338786, 0.338786, 0.167939, 0.142324, 0.122669, 0.117899, 0.148281]"
Cc1ccc2oc(-c3ncc(Cl)n3C)cc(=O)c2c1,"[-0.375886, 0.153778, -0.107284, -0.199163, 0.242739, -0.171388, 0.247625, 0.177574, -0.458734, -0.079056, 0.124105, -0.055478, 0.026632, -0.236442, -0.361149, 0.478063, -0.633802, -0.134212, -0.144394, 0.123768, 0.123768, 0.123768, 0.126735, 0.154993, 0.156567, 0.135035, 0.135035, 0.135035, 0.173463, 0.118306]"
OCC1(C(F)(F)F)CC[NH+](Cc2ccccc2)C1,"[-0.607695, 0.07258, -0.086071, 0.739217, -0.25354, -0.25354, -0.25354, -0.182588, -0.032227, 0.010624, -0.102883, 0.064142, -0.149143, -0.091718, -0.099386, -0.091718, -0.149143, -0.092989, 0.444559, 0.086309, 0.086309, 0.116713, 0.116713, 0.122748, 0.122748, 0.317207, 0.140514, 0.140514, 0.123955, 0.109362, 0.109238, 0.109362, 0.123955, 0.144705, 0.144705]"
COc1ccc(OC)c2c1c(C(=O)C[NH2+]C(C)C)cn2C,"[-0.124564, -0.272531, 0.18818, -0.212013, -0.241342, 0.178213, -0.206664, -0.134428, 0.011439, -0.094187, -0.178529, 0.481564, -0.506972, -0.152569, -0.226423, 0.251445, -0.401811, -0.401811, -0.05839, 0.061829, -0.222617, 0.095121, 0.095121, 0.095121, 0.132527, 0.128256, 0.105453, 0.105453, 0.105453, 0.156719, 0.156719, 0.354965, 0.354965, 0.080398, 0.129113, 0.129113, 0.129113, 0.129113, 0.129113, 0.129113, 0.157236, 0.12133, 0.12133, 0.12133]"
CCC(C)NC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,"[-0.321223, -0.134203, 0.221271, -0.393535, -0.443424, 0.605266, -0.676385, -0.310886, 0.007064, 0.477043, -0.600404, -0.151745, -0.023102, -0.172048, 0.037357, -0.146019, -0.117162, -0.092667, -0.186436, 0.140413, 0.001117, -0.120903, -0.037472, -0.531707, 0.10797, 0.100356, 0.100356, 0.100356, 0.076093, 0.076093, 0.046596, 0.114298, 0.114298, 0.114298, 0.346704, 0.141919, 0.141919, 0.109388, 0.096147, 0.096147, 0.105148, 0.105148, 0.118822, 0.108037, 0.107888, 0.119137, 0.1555, 0.129068, 0.138102]"
CCCn1cc(NCc2sccc2OC)cn1,"[-0.323387, -0.09916, -0.056143, 0.199888, -0.207145, 0.133334, -0.45796, 0.01551, -0.152732, 0.041273, -0.178853, -0.242464, 0.197127, -0.221773, -0.129188, -0.122165, -0.450055, 0.103685, 0.103685, 0.103685, 0.077366, 0.077366, 0.091525, 0.091525, 0.16289, 0.302253, 0.088748, 0.088748, 0.161537, 0.145517, 0.105338, 0.105338, 0.105338, 0.139346]"
CCOC(=O)C(C#N)c1c(F)c(F)c(Br)c(F)c1F,"[-0.363161, 0.128511, -0.272099, 0.61702, -0.573757, -0.164855, 0.351374, -0.472239, -0.109257, 0.153527, -0.098943, 0.156176, -0.106718, -0.092722, -0.001583, 0.156176, -0.106718, 0.153527, -0.098943, 0.121585, 0.121585, 0.121585, 0.078053, 0.078053, 0.223818]"
CC(=O)c1c(O)oc(C=Cc2ccccc2)cc1=O,"[-0.482539, 0.617657, -0.590181, -0.411092, 0.554304, -0.499468, -0.222039, 0.331469, -0.210763, -0.063302, 0.085091, -0.138451, -0.096295, -0.096872, -0.096295, -0.138451, -0.378989, 0.495007, -0.63774, 0.15736, 0.15736, 0.15736, 0.501789, 0.148111, 0.123507, 0.114914, 0.109449, 0.10893, 0.109449, 0.114914, 0.175808]"
COc1cccc(-c2cc(C#N)c(-n3cccc3)o2)c1,"[-0.131092, -0.2475, 0.269183, -0.244475, -0.058121, -0.174816, 0.045394, 0.178015, -0.239675, -0.133977, 0.354396, -0.526161, 0.310771, -0.02084, -0.077447, -0.175897, -0.175897, -0.077447, -0.179, -0.257506, 0.106507, 0.106507, 0.106507, 0.130743, 0.116044, 0.115785, 0.189837, 0.132973, 0.141356, 0.141356, 0.132973, 0.141504]"
C[NH+]1CC(c2ccccc2)CC12CCN(c1cc(N)ncn1)CC2,"[-0.229419, -0.015484, -0.069848, -0.013212, 0.072909, -0.157136, -0.090473, -0.113187, -0.090473, -0.157136, -0.257097, 0.237191, -0.242444, -0.019511, -0.190895, 0.390622, -0.434802, 0.518592, -0.689871, -0.61351, 0.302072, -0.558528, -0.019511, -0.242444, 0.143117, 0.143117, 0.143117, 0.337698, 0.113518, 0.113518, 0.087189, 0.114825, 0.103358, 0.104979, 0.103358, 0.114825, 0.111911, 0.111911, 0.114467, 0.114467, 0.089981, 0.089981, 0.163236, 0.38679, 0.38679, 0.082544, 0.089981, 0.089981, 0.114467, 0.114467]"
Cc1ccc(C2CC2C(=O)N2CCc3nnc(N(C)C)cc3C2)s1,"[-0.361058, 0.094261, -0.212483, -0.185751, 0.019835, -0.038329, -0.233199, -0.180061, 0.541308, -0.66515, -0.167699, -0.028549, -0.218605, 0.170548, -0.302485, -0.340294, 0.308393, -0.081377, -0.22372, -0.22372, -0.230268, 0.070993, -0.055972, -0.034974, 0.126945, 0.126945, 0.126945, 0.133833, 0.132053, 0.10086, 0.132512, 0.132512, 0.133785, 0.09662, 0.09662, 0.111328, 0.111328, 0.108358, 0.108358, 0.108358, 0.108358, 0.108358, 0.108358, 0.151057, 0.107433, 0.107433]"
NC(=NC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,"[-0.693391, 0.641476, -0.675417, 0.577509, -0.681915, -0.051986, -0.102168, -0.099982, -0.08396, -0.099982, -0.102168, -0.437212, 0.033447, -0.174113, -0.048376, -0.066919, -0.289582, 0.165134, -0.205794, -0.124068, -0.151637, -0.143276, -0.058062, 0.372463, 0.372463, 0.100157, 0.109857, 0.109837, 0.109857, 0.100157, 0.365048, 0.066699, 0.066699, 0.088775, 0.088775, 0.120347, 0.359851, 0.126445, 0.101727, 0.102669, 0.110614]"
Clc1c(C#N)ccc(C2=NN3[C@@H]([C@@H](F)CC3)[C@@H]2OC)c1C,"[-0.077271, 0.072252, -0.020327, 0.324703, -0.500192, -0.084812, -0.131987, 0.023774, 0.142241, -0.341149, -0.08588, -0.055854, 0.228345, -0.23657, -0.231091, -0.036406, 0.098582, -0.281522, -0.131366, 0.082791, -0.373447, 0.145747, 0.145618, 0.103954, 0.057949, 0.104876, 0.117133, 0.073393, 0.095056, 0.08931, 0.093969, 0.091508, 0.10688, 0.134437, 0.128451, 0.126906]"
[NH3+]Cc1nnn(-c2nccs2)c1-c1ccccc1Cl,"[-0.418822, 0.000273, 0.064004, -0.247312, -0.145745, 0.079759, 0.219755, -0.43181, 0.064582, -0.21184, 0.106785, 0.043055, -0.037996, -0.107907, -0.096369, -0.055108, -0.152411, 0.116187, -0.114643, 0.394808, 0.394808, 0.394808, 0.138086, 0.138086, 0.137352, 0.195146, 0.139307, 0.12307, 0.126523, 0.14357]"
COC(=O)c1ncccc1I,"[-0.121299, -0.235967, 0.574793, -0.572111, 0.072084, -0.366998, 0.114555, -0.111195, -0.051978, -0.007456, -0.040787, 0.117852, 0.117852, 0.117852, 0.106123, 0.139365, 0.147315]"
CCn1c(N)nnc1SCc1cccc(Cl)c1,"[-0.355087, 0.041672, -0.134152, 0.499407, -0.707109, -0.524877, -0.403064, 0.210016, -0.067257, -0.17188, 0.131505, -0.154673, -0.064313, -0.167866, 0.165301, -0.15154, -0.216828, 0.115632, 0.115632, 0.115632, 0.099056, 0.099056, 0.383468, 0.383468, 0.120168, 0.120168, 0.11956, 0.11959, 0.135807, 0.143506]"
C[NH+](CCO)COc1ccccc1C(=O)N1CC[NH2+]CC1,"[-0.252552, 0.019804, -0.101278, 0.099778, -0.60827, 0.113047, -0.275602, 0.212012, -0.206458, -0.056861, -0.101015, -0.091129, -0.139673, 0.51441, -0.656266, -0.14205, -0.061879, -0.035985, -0.177554, -0.032509, -0.071393, 0.144245, 0.153971, 0.165058, 0.327704, 0.143189, 0.137674, 0.076095, 0.091766, 0.333911, 0.123681, 0.150348, 0.155496, 0.12057, 0.120052, 0.129026, 0.113918, 0.114127, 0.124437, 0.123129, 0.377286, 0.358715, 0.122477, 0.122705, 0.109412, 0.112434]"
CC(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(F)cc1,"[-0.361398, -0.075929, -0.255664, 0.454102, -0.512254, 0.317954, 0.06498, -0.147631, 0.114978, -0.410575, 0.107976, -0.152688, -0.293097, -0.076832, 1.089454, -0.663932, -0.644735, -0.146598, -0.040074, -0.222585, 0.3364, -0.159155, -0.21996, -0.04277, 0.131557, 0.131557, 0.131557, 0.141491, 0.154448, 0.154448, 0.133028, 0.103097, 0.103097, 0.133028, 0.140165, 0.171195, 0.171195, 0.140165]"
COc1cccc(OC)c1Cn1cnc2ccncc2c1=O,"[-0.129083, -0.200603, 0.242834, -0.278833, -0.030632, -0.281032, 0.237575, -0.214507, -0.129779, -0.188358, -0.030039, -0.102151, 0.24775, -0.487492, 0.283524, -0.210188, 0.129643, -0.419198, 0.136184, -0.182644, 0.513533, -0.606535, 0.10628, 0.10628, 0.10628, 0.127736, 0.115494, 0.127736, 0.10628, 0.10628, 0.10628, 0.105951, 0.105951, 0.119835, 0.15101, 0.104392, 0.104244]"
Clc1ccc(Cl)c2c1SCCCC2[NH2+]C1CC1,"[-0.126574, 0.112521, -0.129517, -0.137644, 0.101563, -0.086636, -0.031981, -0.028134, -0.089731, -0.140767, -0.113196, -0.195077, 0.128275, -0.246767, 0.102228, -0.246916, -0.266724, 0.153669, 0.145045, 0.119687, 0.119687, 0.088, 0.088, 0.099257, 0.099257, 0.094731, 0.375052, 0.375052, 0.1009, 0.134184, 0.134184, 0.134184, 0.134184]"
O=C1NC(=O)[C@](c2cnccc2)(Cc2ccccc2)N1,"[-0.704601, 0.736511, -0.500012, 0.550987, -0.550857, 0.137467, -0.007836, 0.06946, -0.419466, 0.098806, -0.128154, -0.071024, -0.240915, 0.106578, -0.149099, -0.097435, -0.111322, -0.097435, -0.149099, -0.510523, 0.41778, 0.115213, 0.097949, 0.128464, 0.119696, 0.120019, 0.120019, 0.106449, 0.106487, 0.106005, 0.106487, 0.106449, 0.386954]"
Cn1c(O)c(C(=O)c2cnn(C(C)(C)C)c2)c(=O)n(C)c1=O,"[-0.23848, -0.160187, 0.470489, -0.466039, -0.442427, 0.520491, -0.575795, -0.174786, -0.000248, -0.353756, 0.146411, 0.331213, -0.412215, -0.419764, -0.418012, -0.043405, 0.53784, -0.632873, -0.177516, -0.20464, 0.607482, -0.633489, 0.144855, 0.144855, 0.144855, 0.477375, 0.140808, 0.127329, 0.127329, 0.127329, 0.127329, 0.127329, 0.127329, 0.127329, 0.127329, 0.127329, 0.165026, 0.125325, 0.125325, 0.125325]"
CC1C[NH2+]CCN1c1cc(F)ccc1Br,"[-0.377061, 0.13215, -0.056442, -0.173192, -0.01676, -0.061986, -0.257037, 0.16411, -0.29038, 0.31122, -0.164963, -0.219418, -0.09869, 0.009251, -0.098528, 0.120769, 0.120769, 0.120769, 0.033937, 0.113706, 0.113706, 0.363658, 0.363658, 0.111587, 0.111587, 0.082264, 0.082264, 0.163922, 0.160703, 0.134424]"
CC(C)(C)OC(=O)NC1(CC(=O)[O-])CCC[NH2+]C1,"[-0.433123, 0.459112, -0.433123, -0.433123, -0.395895, 0.762782, -0.649065, -0.533756, 0.296141, -0.383391, 0.739375, -0.840737, -0.728916, -0.219077, -0.145328, -0.00157, -0.190747, -0.087725, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.124369, 0.356094, 0.127374, 0.127374, 0.098188, 0.098188, 0.089856, 0.089856, 0.092495, 0.092495, 0.335547, 0.335547, 0.127915, 0.127915]"
COc1cc2c(N(C)CC(=O)[O-])nccc2c(N)c1OC,"[-0.122939, -0.206087, 0.185262, -0.325061, -0.017752, 0.309903, -0.16405, -0.210564, -0.180785, 0.726691, -0.840136, -0.823863, -0.468686, 0.062983, -0.197885, -0.001661, 0.171363, -0.66965, 0.013017, -0.255176, -0.131171, 0.108075, 0.108075, 0.108075, 0.115565, 0.102012, 0.102012, 0.102012, 0.087153, 0.087153, 0.086951, 0.132553, 0.353424, 0.353424, 0.099919, 0.099919, 0.099919]"
Cc1c(N)ccc(C(=O)[O-])c1C(=O)OC(C)(C)C,"[-0.36028, 0.028412, 0.253307, -0.699237, -0.22532, -0.09561, -0.127263, 0.673513, -0.843791, -0.767994, -0.138509, 0.653801, -0.607953, -0.355016, 0.45228, -0.432641, -0.432641, -0.432641, 0.121414, 0.121414, 0.121414, 0.354343, 0.354343, 0.129251, 0.111873, 0.127059, 0.127059, 0.127059, 0.127059, 0.127059, 0.127059, 0.127059, 0.127059, 0.127059]"
O=c1[nH]c(O)c(C2c3ccccc3CSc3ccccc32)c(=O)[nH]1,"[-0.71576, 0.745217, -0.494824, 0.502851, -0.459799, -0.333436, -0.007777, 0.031395, -0.112392, -0.112332, -0.108222, -0.154946, 0.057081, -0.172999, -0.148655, 0.011273, -0.141082, -0.105009, -0.108484, -0.130006, 0.032764, 0.576535, -0.648802, -0.505092, 0.42172, 0.477582, 0.085614, 0.101351, 0.106446, 0.103368, 0.109572, 0.122713, 0.122713, 0.1161, 0.112366, 0.108391, 0.104874, 0.409692]"
O=C(C=C1C(=O)N=C2Nc3ccccc3N12)Nc1ccccc1,"[-0.622325, 0.611554, -0.273172, 0.075143, 0.562007, -0.606108, -0.706417, 0.518615, -0.324892, 0.144182, -0.174859, -0.102103, -0.090764, -0.169564, 0.104071, -0.136264, -0.423855, 0.239687, -0.19795, -0.080238, -0.120736, -0.083841, -0.200039, 0.190371, 0.414941, 0.149817, 0.11689, 0.113799, 0.106501, 0.37774, 0.120192, 0.111678, 0.10813, 0.111376, 0.136436]"
Cc1ccc(C2CC(=O)c3c(n[nH]c3-c3ccccc3)C2)o1,"[-0.41008, 0.275062, -0.29007, -0.257456, 0.187295, -0.002701, -0.294774, 0.523793, -0.599992, -0.264636, 0.221747, -0.407061, -0.114176, 0.1786, 0.021801, -0.123381, -0.097657, -0.087282, -0.097657, -0.123381, -0.21945, -0.237013, 0.134767, 0.134767, 0.134767, 0.152521, 0.152109, 0.089301, 0.127381, 0.127381, 0.366864, 0.117865, 0.112902, 0.107346, 0.112902, 0.117865, 0.114865, 0.114865]"
CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,"[-0.39191, 0.253796, -0.39191, -0.319243, 0.521428, -0.64738, -0.345625, 0.238348, -0.462878, 0.028107, 0.154522, -0.17385, -0.076972, -0.108112, -0.076972, -0.17385, 0.379538, -0.633735, -0.247215, 0.112618, 0.112618, 0.112618, 0.112618, 0.112618, 0.112618, 0.121737, 0.121737, 0.127681, 0.114562, 0.109566, 0.114562, 0.127681, 0.368058, 0.368058, 0.11228, 0.11228]"
O=C(O[C@@H]1[C@H](C=C)[C@H]2[N@H+](C)[C@@H](C1)CC2)c1ccccc1,"[-0.608346, 0.611068, -0.289081, 0.200101, -0.093321, -0.040475, -0.322845, 0.083021, 0.018729, -0.24532, 0.122939, -0.25482, -0.188164, -0.18394, -0.079482, -0.091249, -0.095076, -0.072669, -0.09532, -0.089518, 0.069678, 0.097942, 0.103791, 0.136681, 0.136206, 0.09995, 0.330762, 0.141458, 0.147401, 0.144548, 0.097692, 0.108705, 0.121317, 0.110874, 0.096218, 0.09773, 0.105816, 0.114034, 0.117077, 0.115097, 0.118017, 0.102773]"
S=C1N=C(Nc2ccccc2)[C@]2(N1CC(=O)N)CC(C)(C)OCC2,"[-0.705661, 0.419711, -0.568898, 0.385635, -0.305387, 0.224901, -0.184171, -0.077786, -0.108127, -0.077786, -0.184171, 0.166659, -0.13277, -0.170153, 0.628701, -0.682768, -0.689084, -0.298866, 0.395797, -0.435764, -0.435764, -0.36541, 0.072572, -0.248054, 0.293709, 0.129647, 0.113809, 0.111897, 0.113809, 0.129647, 0.14486, 0.14486, 0.389402, 0.389402, 0.119413, 0.119413, 0.129316, 0.129316, 0.129316, 0.129316, 0.129316, 0.129316, 0.075375, 0.075375, 0.125068, 0.125068]"
[NH3+]C(c1cccc(F)c1C(F)(F)F)C(F)(F)F,"[-0.445925, -0.049824, 0.070677, -0.158757, -0.014618, -0.200774, 0.3226, -0.144553, -0.296711, 0.784293, -0.245801, -0.245801, -0.245801, 0.733632, -0.233174, -0.233174, -0.233174, 0.412375, 0.412375, 0.412375, 0.151512, 0.146335, 0.135536, 0.166377]"
Cc1cc2scc(CC(N)=O)n2c1Br,"[-0.346357, 0.06719, -0.333259, 0.070422, 0.0559, -0.305259, 0.203581, -0.334867, 0.68603, -0.689147, -0.733656, -0.053312, 0.013619, -0.074858, 0.118068, 0.118068, 0.118068, 0.16113, 0.184584, 0.141187, 0.141187, 0.39584, 0.39584]"
P1(O)(N2CC[N+]3(CC[NH+](C)CC3)CC2)=NCCCO1,"[1.178578, -0.613872, -0.378529, -0.03384, -0.093086, 0.143909, -0.103889, -0.074245, 0.042354, -0.261826, -0.075444, -0.105328, -0.102371, -0.027041, -0.754787, 0.086859, -0.221438, 0.108675, -0.446395, 0.438917, 0.076693, 0.134931, 0.102067, 0.136192, 0.157705, 0.118493, 0.121629, 0.155197, 0.292348, 0.15974, 0.169266, 0.167653, 0.153297, 0.126461, 0.143293, 0.121623, 0.141658, 0.105781, 0.148339, 0.074016, 0.063416, 0.077896, 0.068195, 0.125413, 0.074602, 0.076894]"
O=C1OC(C)(C)[C@@](O)(C)N1NCc1ccccc1,"[-0.67752, 0.688413, -0.358243, 0.308268, -0.42199, -0.42199, 0.380976, -0.587297, -0.453583, -0.203006, -0.325426, -0.055683, 0.078951, -0.147068, -0.096395, -0.104058, -0.096395, -0.147068, 0.134058, 0.134058, 0.134058, 0.134058, 0.134058, 0.134058, 0.449353, 0.145572, 0.145572, 0.145572, 0.246935, 0.079026, 0.079026, 0.111003, 0.108011, 0.105682, 0.108011, 0.111003]"
O=c1oc(C(=O)c2ccccc2)nn1-c1ccccc1,"[-0.560902, 0.645773, -0.261483, 0.274272, 0.390475, -0.453918, -0.052012, -0.081068, -0.091829, -0.045139, -0.091829, -0.081068, -0.305003, -0.032677, 0.177184, -0.185728, -0.072493, -0.113444, -0.072493, -0.185728, 0.120065, 0.121044, 0.117263, 0.121044, 0.120065, 0.127335, 0.116709, 0.111542, 0.116709, 0.127335]"
O(c1cc(OC)ccc1)CC#Cc1nccc(C)c1,"[-0.273887, 0.290526, -0.360386, 0.288362, -0.248317, -0.130322, -0.281628, -0.029258, -0.287052, 0.099052, -0.075077, -0.176841, 0.305646, -0.467151, 0.124784, -0.212138, 0.226134, -0.383757, -0.238533, 0.152927, 0.106626, 0.106626, 0.106626, 0.126857, 0.110295, 0.128227, 0.110631, 0.110631, 0.094554, 0.136657, 0.130656, 0.130656, 0.130656, 0.147218]"
NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c12)CCCS3,"[-0.686235, 0.647823, -0.70892, -0.179917, -0.024054, 0.133794, -0.190585, -0.071816, -0.130725, -0.096809, -0.074506, 0.166197, -0.496431, 0.300262, -0.142101, 0.478171, -0.622005, -0.099007, -0.015458, -0.14295, -0.133501, -0.084903, 0.388896, 0.388896, 0.140442, 0.140442, 0.129491, 0.108853, 0.109263, 0.114281, 0.099857, 0.099857, 0.108045, 0.108045, 0.118652, 0.118652]"
Nc1nc(N2CC[NH2+]CC2)c2nc(-c3cccnc3)sc2n1,"[-0.678614, 0.629965, -0.587141, 0.329166, -0.13565, -0.067269, -0.029687, -0.187194, -0.029687, -0.067269, -0.026248, -0.320964, 0.147415, -0.007068, -0.052349, -0.135468, 0.109357, -0.410619, 0.07436, -0.009172, 0.199023, -0.600724, 0.384435, 0.384435, 0.103136, 0.103136, 0.116792, 0.116792, 0.3718, 0.3718, 0.116792, 0.116792, 0.103136, 0.103136, 0.129648, 0.135847, 0.096303, 0.101855]"
O=S(=O)(Oc1cccc2cccnc12)c1c(F)cccc1F,"[-0.600441, 1.261478, -0.591382, -0.34217, 0.189791, -0.177325, -0.069441, -0.139708, 0.040428, -0.079633, -0.147062, 0.117096, -0.377258, 0.115327, -0.366124, 0.341378, -0.134415, -0.244553, 0.011982, -0.246798, 0.339428, -0.138172, 0.148165, 0.118321, 0.124674, 0.13278, 0.131347, 0.094925, 0.171872, 0.14005, 0.175441]"
CC(=O)c1nccc(CCNC(=O)OC(C)(C)C)c1O,"[-0.48164, 0.556123, -0.553169, 0.00618, -0.417064, 0.082756, -0.165183, 0.038969, -0.21519, 0.038277, -0.477196, 0.755658, -0.724232, -0.360321, 0.455409, -0.43128, -0.43128, -0.43128, 0.208525, -0.482713, 0.162827, 0.162827, 0.162827, 0.092993, 0.134126, 0.109476, 0.109476, 0.08296, 0.08296, 0.361305, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.125672, 0.435828]"
Nn1c(COc2cccc3ccccc23)nc2ccccc2c1=O,"[-0.552998, 0.009454, 0.338272, -0.04364, -0.232578, 0.219845, -0.253626, -0.068618, -0.191409, 0.07933, -0.150271, -0.096948, -0.102941, -0.122645, -0.035954, -0.489887, 0.235697, -0.170101, -0.050671, -0.10294, -0.078115, -0.136707, 0.484318, -0.636826, 0.328868, 0.334314, 0.114568, 0.106111, 0.133437, 0.109118, 0.112639, 0.11492, 0.107345, 0.110974, 0.094274, 0.133291, 0.115008, 0.11986, 0.115228]"
CC(=CC(=O)N(C)C)c1ccc(C(F)(F)F)cc1,"[-0.382572, 0.175522, -0.342209, 0.541621, -0.693526, -0.070031, -0.221359, -0.221359, 0.067214, -0.126119, -0.086405, -0.140216, 0.768453, -0.260364, -0.260364, -0.260364, -0.086405, -0.126119, 0.130211, 0.130211, 0.130211, 0.147873, 0.113268, 0.113268, 0.113268, 0.113268, 0.113268, 0.113268, 0.124162, 0.129082, 0.129082, 0.124162]"
CC1CCCC(C)N1C(=O)c1onc(S(C)(=O)=O)c1N,"[-0.395201, 0.169646, -0.179318, -0.117232, -0.18254, 0.185486, -0.392121, -0.213108, 0.459534, -0.65318, -0.077376, 0.01435, -0.181014, -0.109715, 1.219889, -0.565279, -0.62561, -0.670831, 0.23059, -0.596709, 0.12036, 0.112088, 0.110224, 0.051167, 0.079399, 0.092024, 0.068892, 0.078204, 0.089747, 0.079851, 0.049771, 0.121139, 0.115466, 0.11254, 0.21458, 0.220672, 0.233048, 0.374079, 0.356491]"
CC(O)CNc1nc2sc3c(c2c(=O)n1C(C)C)CCCC3,"[-0.418252, 0.292609, -0.65831, -0.040528, -0.3994, 0.498524, -0.5601, 0.203159, -0.024426, -0.030901, 0.047651, -0.252122, 0.523687, -0.595361, -0.236183, 0.234675, -0.3906, -0.3906, -0.148271, -0.118971, -0.116173, -0.144175, 0.124414, 0.124414, 0.124414, 0.049857, 0.4401, 0.073135, 0.073135, 0.305208, 0.073029, 0.118305, 0.118305, 0.118305, 0.118305, 0.118305, 0.118305, 0.08112, 0.08112, 0.071333, 0.071333, 0.073756, 0.073756, 0.087057, 0.087057]"
CC(C)c1nc(I)c2ccccn12,"[-0.363756, 0.057908, -0.363756, 0.252349, -0.537129, 0.037457, -0.07073, 0.081989, -0.150425, -0.08104, -0.150828, -0.009267, 0.011095, 0.113916, 0.113916, 0.113916, 0.079437, 0.113916, 0.113916, 0.113916, 0.133936, 0.123155, 0.136521, 0.129587]"
CCn1cc(C(=O)[O-])c(=O)c2cc(CO)sc12,"[-0.355524, 0.0049, 0.025738, 0.021175, -0.255591, 0.736842, -0.825685, -0.821845, 0.420912, -0.6804, -0.119517, -0.172999, 0.003708, 0.104523, -0.637083, 0.016993, 0.084288, 0.118688, 0.118688, 0.118688, 0.103981, 0.103981, 0.150023, 0.148513, 0.073771, 0.073771, 0.439463]"
COC(C(OC)N1CCCC1=O)N1CCCC1=O,"[-0.122149, -0.299424, 0.197789, 0.197789, -0.299424, -0.122149, -0.224391, -0.012216, -0.118519, -0.266568, 0.566263, -0.690878, -0.224391, -0.012216, -0.118519, -0.266568, 0.566263, -0.690878, 0.099711, 0.099711, 0.099711, 0.069707, 0.069707, 0.099711, 0.099711, 0.099711, 0.081325, 0.081325, 0.089703, 0.089703, 0.1296, 0.1296, 0.081325, 0.081325, 0.089703, 0.089703, 0.1296, 0.1296]"
Cc1sc(Br)cc1C(C(=O)[O-])C(C)C,"[-0.356714, 0.044185, -0.002302, -0.000172, -0.077818, -0.2034, 0.027129, -0.170129, 0.714697, -0.86634, -0.781603, 0.131088, -0.366542, -0.368256, 0.135314, 0.128399, 0.123331, 0.139699, 0.080498, 0.044453, 0.102969, 0.104902, 0.102651, 0.103758, 0.107343, 0.102858]"
Cc1cc(=O)[nH]c(SCC(=O)C2=c3ccccc3=NC2C)n1,"[-0.405328, 0.402561, -0.416035, 0.617059, -0.702463, -0.384619, 0.362677, -0.010761, -0.282994, 0.506803, -0.513718, -0.096704, 0.002818, -0.116991, -0.082631, -0.044339, -0.179441, 0.255745, -0.523201, 0.173537, -0.36511, -0.49013, 0.138684, 0.138684, 0.138684, 0.17132, 0.389854, 0.168991, 0.168991, 0.113657, 0.120343, 0.122354, 0.130523, 0.108229, 0.127651, 0.127651, 0.127651]"
CC1(C)CC1(NC(=O)OCc1ccccc1)C(=O)[O-],"[-0.373695, 0.205384, -0.373695, -0.329204, 0.077551, -0.469846, 0.749434, -0.695109, -0.326375, 0.035609, 0.068579, -0.152396, -0.096835, -0.110062, -0.096835, -0.152396, 0.666966, -0.80933, -0.821448, 0.112565, 0.112565, 0.112565, 0.112565, 0.112565, 0.112565, 0.132692, 0.132692, 0.348873, 0.084985, 0.084985, 0.112593, 0.107506, 0.103888, 0.107506, 0.112593]"
O=C(COc1ncnc2sc(-c3ccccc3)cc12)N1CCCC1,"[-0.68453, 0.506617, -0.080644, -0.208454, 0.439389, -0.50704, 0.289934, -0.476584, 0.196972, 0.025952, 0.0237, 0.060887, -0.136273, -0.087536, -0.091838, -0.095443, -0.129124, -0.178933, -0.116796, -0.135518, -0.022621, -0.128458, -0.136885, -0.010061, 0.121225, 0.121225, 0.099748, 0.113917, 0.111222, 0.106885, 0.111222, 0.113917, 0.150009, 0.074876, 0.074876, 0.083603, 0.083603, 0.083603, 0.083603, 0.074876, 0.074876]"
S(c1ncnc2[nH]cnc12)CCCSCC[NH3+],"[-0.056244, 0.191474, -0.44106, 0.2697, -0.507085, 0.338223, -0.302846, 0.2248, -0.506324, 0.02279, -0.136693, -0.109098, -0.12407, -0.194137, -0.180498, 0.06462, -0.448734, 0.096565, 0.394729, 0.151052, 0.104978, 0.106392, 0.092394, 0.090825, 0.102006, 0.109042, 0.120643, 0.123177, 0.101241, 0.11002, 0.378394, 0.400064, 0.413657]"
NC(=O)c1nccc(S(N)(=O)=O)c1OC1CC1,"[-0.6695, 0.597757, -0.674961, 0.020839, -0.302298, 0.099347, -0.091849, -0.16624, 1.284787, -0.799523, -0.647516, -0.647516, 0.228764, -0.290888, 0.164325, -0.262954, -0.262954, 0.376074, 0.376074, 0.113179, 0.148447, 0.415318, 0.415318, 0.065128, 0.12771, 0.12771, 0.12771, 0.12771]"
N#CCc1nn(-c2ccccc2C(F)(F)F)c(O)cc1=O,"[-0.542844, 0.394003, -0.238906, 0.127755, -0.248046, 0.023705, 0.147454, -0.160135, -0.051233, -0.0804, -0.0711, -0.200309, 0.776976, -0.250645, -0.251518, -0.254505, 0.434339, -0.476846, -0.436154, 0.405823, -0.651251, 0.186134, 0.178543, 0.152277, 0.128342, 0.127531, 0.137088, 0.488617, 0.205305]"
CCOC(=O)C(C)(CC)Nc1n[nH]c(=O)[nH]c1=O,"[-0.374982, 0.122154, -0.26256, 0.570433, -0.571226, 0.192452, -0.406876, -0.14828, -0.321816, -0.419853, 0.197827, -0.225184, -0.275724, 0.683867, -0.715935, -0.448967, 0.522166, -0.586035, 0.12196, 0.12196, 0.12196, 0.075404, 0.075404, 0.123847, 0.123847, 0.123847, 0.090229, 0.090229, 0.106296, 0.106296, 0.106296, 0.287438, 0.382874, 0.410654]"
O=C([O-])CC(c1ccncc1)c1ccc(Cl)s1,"[-0.859975, 0.745494, -0.807846, -0.315605, -0.010842, 0.125714, -0.1927, 0.11373, -0.448825, 0.113019, -0.191238, 0.014147, -0.157934, -0.183429, 0.046178, -0.077968, 0.017813, 0.127695, 0.105835, 0.09524, 0.130415, 0.096221, 0.091956, 0.132141, 0.14003, 0.150736]"
c1csc(CCC2[NH2+]CCc3c2sc2ncnn32)c1,"[-0.117192, -0.205791, 0.023209, 0.042442, -0.153819, -0.184444, 0.143004, -0.219371, 0.005893, -0.199653, 0.114488, -0.132005, 0.092604, 0.214451, -0.520626, 0.18552, -0.374785, 0.10999, -0.196881, 0.12483, 0.157788, 0.103556, 0.103556, 0.103718, 0.103718, 0.129149, 0.374457, 0.374457, 0.121498, 0.121498, 0.132887, 0.132887, 0.152757, 0.136212]"
O=C([O-])c1nccc(Br)c1OC1CC1,"[-0.781638, 0.678193, -0.78651, 0.034288, -0.408715, 0.116116, -0.176517, 0.057079, -0.072929, 0.150416, -0.287811, 0.168426, -0.260163, -0.260163, 0.104983, 0.151311, 0.067695, 0.126485, 0.126485, 0.126485, 0.126485]"
Oc1ccccc1-c1ccnc(SC(F)F)n1,"[-0.515706, 0.314864, -0.253466, -0.050563, -0.144348, -0.094681, -0.121667, 0.310158, -0.233727, 0.168634, -0.435285, 0.386694, -0.173263, 0.409322, -0.192149, -0.192149, -0.46016, 0.461124, 0.1448, 0.108794, 0.111758, 0.107743, 0.146293, 0.112339, 0.084642]"
O=c1cc(O)[nH]c(=O)n1CCC[NH+]1CCOCC1,"[-0.663757, 0.581712, -0.557323, 0.557261, -0.516391, -0.474833, 0.675682, -0.672041, -0.238839, -0.001798, -0.187821, -0.03243, -0.010007, -0.086527, 0.033468, -0.337133, 0.030031, -0.086513, 0.20039, 0.501125, 0.422374, 0.093667, 0.096577, 0.107118, 0.098991, 0.115897, 0.122981, 0.334475, 0.129123, 0.134116, 0.102378, 0.078388, 0.10379, 0.079842, 0.134788, 0.131239]"
[O-]C(=O)[C@H]1[NH2+]C[C@H]2[C@]1(CC([O-])=O)O[C@H]1[C@@H]2OCC[C@H](O)[C@@H]1O,"[-0.816293, 0.700444, -0.777362, -0.073463, -0.1828, -0.010597, -0.127564, 0.288109, -0.389599, 0.73604, -0.753831, -0.874418, -0.357738, 0.082029, 0.131066, -0.337931, 0.071034, -0.245964, 0.213103, -0.64357, 0.128531, -0.611447, 0.123585, 0.341161, 0.380503, 0.107082, 0.118421, 0.108434, 0.121803, 0.138544, 0.067282, 0.063446, 0.061832, 0.07551, 0.09076, 0.10513, 0.053597, 0.41986, 0.045948, 0.429325]"
Cc1nn2c(NC(=O)Nc3ccccc3)csc2nc1=O,"[-0.401401, 0.193703, -0.199889, 0.041512, 0.312671, -0.461306, 0.713882, -0.62615, -0.458517, 0.25065, -0.212346, -0.078731, -0.135464, -0.078731, -0.212346, -0.351406, 0.139235, 0.277777, -0.547662, 0.514924, -0.639868, 0.14959, 0.14959, 0.14959, 0.357315, 0.378636, 0.126025, 0.107939, 0.105985, 0.107939, 0.126025, 0.200833]"
Cc1nc2c(C)c(C)c(N3CC[NH2+]CC3)c(C)c2o1,"[-0.455627, 0.502112, -0.553801, 0.071846, 0.043603, -0.349586, 0.016049, -0.358806, 0.044845, -0.197595, -0.065259, -0.023549, -0.181343, -0.023549, -0.065259, 0.003672, -0.346399, 0.103352, -0.23504, 0.162312, 0.162312, 0.162312, 0.118703, 0.118703, 0.118703, 0.118588, 0.118588, 0.118588, 0.088174, 0.088174, 0.106258, 0.106258, 0.368611, 0.368611, 0.106258, 0.106258, 0.088174, 0.088174, 0.118858, 0.118858, 0.118858]"
Cc1ccc2c(Nc3cccc(F)c3)c(-c3nc(C)no3)cnc2n1,"[-0.414037, 0.374329, -0.200204, -0.048619, -0.108737, 0.261831, -0.346904, 0.237999, -0.201465, -0.03312, -0.240785, 0.313459, -0.168446, -0.30822, -0.218881, 0.403045, -0.560105, 0.436226, -0.424844, -0.348924, -0.089788, 0.16108, -0.534955, 0.375483, -0.535876, 0.137685, 0.137685, 0.137685, 0.143511, 0.151956, 0.361919, 0.13102, 0.117354, 0.148818, 0.172897, 0.157652, 0.157652, 0.157652, 0.106968]"
COc1cc(CC(C)(C#N)C#N)cc(OC)c1OC,"[-0.124673, -0.212258, 0.184923, -0.305574, 0.136124, -0.222093, 0.151327, -0.388989, 0.305202, -0.4544, 0.305202, -0.4544, -0.305574, 0.184923, -0.212258, -0.124673, 0.012925, -0.240446, -0.13772, 0.104119, 0.104119, 0.104119, 0.133248, 0.131872, 0.131872, 0.149025, 0.149025, 0.149025, 0.133248, 0.104119, 0.104119, 0.104119, 0.100134, 0.100134, 0.100134]"
Cc1ncoc1C1COc2oc(Br)cc21,"[-0.373031, 0.173653, -0.529086, 0.227062, -0.178866, 0.086407, -0.0359, 0.050158, -0.28541, 0.356229, -0.204846, 0.153456, -0.081858, -0.244527, -0.153838, 0.131692, 0.131692, 0.131692, 0.15036, 0.108126, 0.10257, 0.10257, 0.181696]"
COc1cc(C2Nc3ccccc3S2)cc(OC)c1OC,"[-0.127574, -0.224588, 0.188628, -0.292463, 0.073148, 0.136606, -0.44435, 0.194163, -0.214168, -0.103065, -0.148681, -0.136082, -0.029026, -0.132593, -0.292463, 0.188628, -0.224588, -0.127574, 0.007582, -0.229575, -0.143986, 0.101879, 0.101879, 0.101879, 0.132763, 0.080931, 0.34079, 0.131349, 0.104187, 0.107103, 0.122313, 0.132763, 0.101879, 0.101879, 0.101879, 0.106182, 0.106182, 0.106182]"
O=C1CC(=O)C(c2cccc(Br)c2)N1,"[-0.706857, 0.632538, -0.439638, 0.534332, -0.517298, 0.001405, 0.075996, -0.15505, -0.060868, -0.148981, 0.123884, -0.144234, -0.192947, -0.418036, 0.203988, 0.203988, 0.120253, 0.120489, 0.1186, 0.132078, 0.135294, 0.381065]"
Cc1ccc(-c2nc(C(=O)n3ncc(C#N)c3N)cs2)cc1,"[-0.377507, 0.173141, -0.155625, -0.107759, 0.009669, 0.175032, -0.411319, 0.066969, 0.501192, -0.521603, -0.038644, -0.340731, 0.047011, -0.233556, 0.375094, -0.586046, 0.390027, -0.605107, -0.194287, 0.124669, -0.107759, -0.155625, 0.122428, 0.122428, 0.122428, 0.119126, 0.112979, 0.165742, 0.391991, 0.391991, 0.191546, 0.112979, 0.119126]"
Cc1csc(N(C(N)=O)C(C)(C)CC(=O)[O-])n1,"[-0.392227, 0.293092, -0.310942, 0.054048, 0.286959, -0.321492, 0.735179, -0.727298, -0.695608, 0.378443, -0.41503, -0.41503, -0.366163, 0.751659, -0.78598, -0.876011, -0.484561, 0.131483, 0.131483, 0.131483, 0.188886, 0.370191, 0.370191, 0.121785, 0.121785, 0.121785, 0.121785, 0.121785, 0.121785, 0.118268, 0.118268]"
[O-][N+](=O)c1c(N2c3c(cccc3)C[C@@H]2C)ncnc1N,"[-0.410974, 0.6204, -0.45528, -0.223314, 0.377428, -0.236798, 0.136773, 0.035823, -0.142478, -0.130863, -0.096851, -0.201329, -0.211298, 0.18098, -0.392989, -0.496373, 0.318841, -0.517374, 0.480722, -0.606385, 0.115076, 0.103912, 0.110421, 0.120285, 0.106563, 0.106563, 0.056972, 0.119303, 0.119303, 0.119303, 0.108848, 0.392396, 0.392396]"
O=S(=O)([O-])C(Cc1ccccc1)[NH2+]Cc1ccccc1,"[-0.740402, 1.265164, -0.740402, -0.730247, -0.028563, -0.2287, 0.099734, -0.158454, -0.08644, -0.103254, -0.08644, -0.158454, -0.196898, -0.047397, 0.064389, -0.141446, -0.093463, -0.095105, -0.093463, -0.141446, 0.146098, 0.126257, 0.126257, 0.124301, 0.108976, 0.108678, 0.108976, 0.124301, 0.345723, 0.345723, 0.113686, 0.113686, 0.109132, 0.11084, 0.108678, 0.11084, 0.109132]"
CSc1c(C)cc(S(C)(=O)=O)c2ccccc12,"[-0.349213, -0.081743, -0.018694, 0.143284, -0.384463, -0.122084, -0.157141, 1.208438, -0.552531, -0.682288, -0.682288, 0.063314, -0.148287, -0.077901, -0.078721, -0.134192, 0.044022, 0.143037, 0.143037, 0.143037, 0.126789, 0.126789, 0.126789, 0.131677, 0.211482, 0.211482, 0.211482, 0.109262, 0.117254, 0.114194, 0.09418]"
S([O-])(=O)(=O)C(=O)NC(C(=O)OC)Cc1ccccc1,"[1.193341, -0.73132, -0.730361, -0.715274, 0.38602, -0.572228, -0.365828, 0.038246, 0.592165, -0.568468, -0.246431, -0.133423, -0.221427, 0.097321, -0.151474, -0.094531, -0.11314, -0.091593, -0.151345, 0.354699, 0.101536, 0.116208, 0.124498, 0.110777, 0.115566, 0.112679, 0.113667, 0.107215, 0.107488, 0.106934, 0.108483]"
[O-][N+](=O)c1c(C#Cc2ccc(CCC([O-])=O)cc2)nccc1,"[-0.404872, 0.611538, -0.394959, -0.026408, 0.266322, -0.198782, -0.036556, 0.095425, -0.114248, -0.152229, 0.132659, -0.145533, -0.2799, 0.751903, -0.826052, -0.873858, -0.155822, -0.1159, -0.400242, 0.135679, -0.12287, -0.065712, 0.119564, 0.122252, 0.090479, 0.090429, 0.112376, 0.112983, 0.118132, 0.123413, 0.111378, 0.149018, 0.170391]"
CC(C)(O)C#Cc1ccc(C(=O)NCC2OCCc3ccccc32)o1,"[-0.42594, 0.475101, -0.42594, -0.660281, -0.110296, -0.181785, 0.274039, -0.214582, -0.176034, 0.069707, 0.512657, -0.674572, -0.366675, -0.035282, 0.146323, -0.327609, 0.067172, -0.213154, 0.076048, -0.156359, -0.101961, -0.107411, -0.13703, -0.029158, -0.187214, 0.131482, 0.131482, 0.131482, 0.131482, 0.131482, 0.131482, 0.44673, 0.172463, 0.176554, 0.323514, 0.091286, 0.091286, 0.050263, 0.065953, 0.065953, 0.099706, 0.099706, 0.113282, 0.105107, 0.107494, 0.112046]"
S1(=O)(=O)N(CC(=O)OC)CC(=C)c2c1cccc2,"[1.16807, -0.636579, -0.636579, -0.301931, -0.178128, 0.634778, -0.565539, -0.264729, -0.128393, -0.06966, 0.072523, -0.335508, 0.072126, -0.1566, -0.080535, -0.084511, -0.053812, -0.123904, 0.14797, 0.14797, 0.1137, 0.1137, 0.1137, 0.101937, 0.101937, 0.151484, 0.151484, 0.141551, 0.129445, 0.12007, 0.133965]"
NC(=O)Cc1ccc(C(=O)c2cccs2)s1,"[-0.692581, 0.675084, -0.74122, -0.315859, 0.08683, -0.177643, -0.099159, -0.126773, 0.460061, -0.572317, -0.120949, -0.106185, -0.111605, -0.156066, 0.100333, 0.055694, 0.401126, 0.386809, 0.160624, 0.148635, 0.14676, 0.141666, 0.145956, 0.136385, 0.174396]"
Cc1sc2nc(CC(C)[NH3+])cn2c1-c1ccccn1,"[-0.354738, 0.03215, 0.015547, 0.225689, -0.579184, 0.204334, -0.251061, 0.255504, -0.400814, -0.482561, -0.184423, -0.008417, 0.013576, 0.21814, -0.168456, -0.023715, -0.135936, 0.104811, -0.426674, 0.138378, 0.138378, 0.138378, 0.115569, 0.115569, 0.072078, 0.124091, 0.124091, 0.124091, 0.399038, 0.399038, 0.399038, 0.158837, 0.141499, 0.12775, 0.129226, 0.101178]"
CC1(C)C(=O)N(CCF)c2cc(N)ccc2S1(=O)=O,"[-0.371707, -0.020614, -0.371707, 0.497112, -0.561656, -0.16128, -0.08809, 0.093861, -0.201608, 0.202412, -0.329718, 0.365765, -0.633783, -0.248561, -0.034499, -0.284937, 1.080479, -0.652345, -0.652345, 0.138383, 0.138383, 0.138383, 0.138383, 0.138383, 0.138383, 0.110493, 0.110493, 0.066875, 0.066875, 0.171292, 0.374563, 0.374563, 0.143247, 0.12452]"
NC(=O)C1(c2ccc3ccccc3c2Br)CCC1,"[-0.684981, 0.617862, -0.72929, -0.009196, 0.028872, -0.129932, -0.137051, 0.071436, -0.138765, -0.097336, -0.085143, -0.143114, 0.026143, 0.005331, -0.09231, -0.174856, -0.121017, -0.174856, 0.381659, 0.381659, 0.1164, 0.121503, 0.114586, 0.111097, 0.11437, 0.097196, 0.092194, 0.092194, 0.080478, 0.080478, 0.092194, 0.092194]"
CC[NH+]1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,"[-0.363001, -0.010176, 0.039267, -0.086287, -0.050698, -0.159691, -0.121767, -0.171155, -0.052491, -0.101691, 0.569175, -0.693549, -0.464423, 0.396082, -0.218876, -0.113474, -0.122808, -0.113474, -0.218876, -0.483812, 0.250022, 0.126833, 0.126833, 0.126833, 0.111609, 0.111609, 0.339806, 0.128974, 0.128974, 0.1018, 0.091756, 0.091756, 0.084473, 0.084473, 0.097346, 0.097346, 0.133615, 0.133615, 0.355658, 0.098764, 0.098764, 0.072686, 0.072686, 0.066299, 0.066299, 0.072686, 0.072686, 0.098764, 0.098764]"
O=C(OC1COC1)c1cc(Br)ccc1F,"[-0.585132, 0.619697, -0.291761, 0.149994, 0.001228, -0.380209, 0.001228, -0.171743, -0.110524, 0.092174, -0.126438, -0.076277, -0.201493, 0.302755, -0.147406, 0.085222, 0.094308, 0.094308, 0.094308, 0.094308, 0.149093, 0.145531, 0.166829]"
S1c2nnc(-c3cc(OC)c(OC)c(OC)c3)n2NC=C1C([O-])=O,"[0.000825, 0.194004, -0.372621, -0.381441, 0.233093, 0.049106, -0.267424, 0.187818, -0.213728, -0.124486, 0.024429, -0.212052, -0.139933, 0.181437, -0.185166, -0.136087, -0.284338, 0.061868, -0.219519, 0.032193, -0.214692, 0.708959, -0.816928, -0.793585, 0.136512, 0.103324, 0.099217, 0.099077, 0.10199, 0.105532, 0.093758, 0.108647, 0.109034, 0.116759, 0.131593, 0.332201, 0.150622]"
CC(=O)NC1(C)C(C)(C)OC(C)(CO)C(C)(C)C1(C)O,"[-0.479438, 0.669995, -0.756458, -0.437109, 0.161428, -0.411756, 0.324047, -0.423643, -0.423643, -0.365407, 0.254726, -0.426413, 0.051081, -0.5954, 0.059876, -0.381931, -0.381931, 0.283608, -0.434146, -0.582663, 0.15682, 0.15682, 0.15682, 0.303552, 0.128521, 0.128521, 0.128521, 0.120781, 0.120781, 0.120781, 0.120781, 0.120781, 0.120781, 0.121313, 0.121313, 0.121313, 0.065083, 0.065083, 0.391262, 0.117425, 0.117425, 0.117425, 0.117425, 0.117425, 0.117425, 0.129793, 0.129793, 0.129793, 0.43162]"
COc1ccc(C2=C(C)NNC2=C2C=CC(=O)C=C2O)cc1,"[-0.124956, -0.25292, 0.261556, -0.224919, -0.112175, 0.062071, -0.174795, 0.248721, -0.394127, -0.163095, -0.160465, 0.176341, -0.188364, -0.074448, -0.33196, 0.444161, -0.820385, -0.456512, 0.335756, -0.514033, -0.112175, -0.224919, 0.105085, 0.105085, 0.105085, 0.131088, 0.117402, 0.143679, 0.143679, 0.143679, 0.383597, 0.353337, 0.098167, 0.116846, 0.146161, 0.460263, 0.117402, 0.131088]"
COC(=O)n1cnc(C(=O)Nc2c(Cl)cccc2Cl)c1N,"[-0.133493, -0.247668, 0.703626, -0.571314, -0.21549, 0.122818, -0.402706, -0.16157, 0.540804, -0.659656, -0.426023, 0.118232, 0.08295, -0.100146, -0.164015, -0.058457, -0.164015, 0.08295, -0.100146, 0.380903, -0.616873, 0.121158, 0.121158, 0.121158, 0.142355, 0.334312, 0.137597, 0.127559, 0.137597, 0.373197, 0.373197]"
Cc1c(CO)cnn1-c1cccc(Cl)c1Cl,"[-0.391431, 0.153322, -0.114089, 0.128949, -0.62552, -0.031724, -0.412684, 0.087228, 0.100263, -0.15678, -0.06212, -0.143142, 0.103101, -0.105101, 0.020167, -0.074627, 0.139306, 0.139306, 0.139306, 0.057797, 0.057797, 0.436576, 0.131766, 0.146735, 0.130331, 0.145271]"
CC[NH+](C)C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,"[-0.357075, 0.009882, 0.006386, -0.2471, 0.020551, -0.386788, 0.527052, -0.591041, -0.355277, -0.067116, 0.181319, -0.385969, -0.004954, -0.248195, -0.130647, 0.161338, -0.180427, -0.081749, -0.112666, -0.079956, -0.180091, 0.431049, -0.627286, 0.124642, 0.124642, 0.124642, 0.112714, 0.112714, 0.322042, 0.144657, 0.144657, 0.144657, 0.146257, 0.141387, 0.141387, 0.141387, 0.359678, 0.148931, 0.148931, 0.148931, 0.126407, 0.126407, 0.126407, 0.125703, 0.113492, 0.108895, 0.113492, 0.125703]"
NS(=O)(=O)c1ccc(OC2CC2)cc1Br,"[-0.832275, 1.289081, -0.656421, -0.686667, -0.214263, -0.028082, -0.22681, 0.315975, -0.254571, 0.159618, -0.271676, -0.263354, -0.254267, 0.138318, -0.087958, 0.405636, 0.404898, 0.140019, 0.148934, 0.084129, 0.126821, 0.134305, 0.123362, 0.134334, 0.170916]"
CC(NC(=O)CC(C)(O)c1ccccc1)c1ccccc1-n1cccn1,"[-0.38084, 0.188711, -0.431424, 0.593798, -0.585533, -0.383517, 0.386239, -0.438616, -0.640652, 0.017895, -0.139467, -0.098283, -0.113197, -0.098283, -0.139467, -0.0131, -0.12599, -0.091892, -0.084498, -0.159412, 0.086724, 0.121494, -0.050959, -0.24298, 0.0063, -0.420895, 0.123049, 0.123049, 0.123049, 0.057218, 0.346838, 0.138118, 0.138118, 0.126552, 0.126552, 0.126552, 0.37244, 0.107798, 0.105507, 0.105627, 0.105507, 0.107798, 0.12113, 0.114321, 0.114159, 0.130647, 0.143961, 0.15025, 0.129607]"
CCC(=O)C=c1c(CC(=O)CC)nc2nnc(N)n12,"[-0.310191, -0.22504, 0.546445, -0.515778, -0.263392, 0.129082, 0.283048, -0.352473, 0.562732, -0.541267, -0.227189, -0.309218, -0.420682, 0.388353, -0.37803, -0.506976, 0.54174, -0.651953, -0.209601, 0.107835, 0.107835, 0.107835, 0.130753, 0.130753, 0.201561, 0.155168, 0.155168, 0.127843, 0.127843, 0.104959, 0.104959, 0.104959, 0.396458, 0.396458]"
O=C1OC(COCc2ccccc2)CC1OCc1ccccc1,"[-0.61128, 0.608894, -0.310254, 0.194534, -0.017984, -0.315345, 0.025238, 0.064673, -0.152557, -0.095748, -0.111941, -0.095748, -0.152557, -0.270843, 0.068984, -0.301358, 0.024033, 0.07103, -0.154999, -0.095748, -0.111941, -0.095748, -0.154999, 0.077738, 0.091246, 0.091246, 0.070123, 0.070123, 0.110564, 0.106564, 0.105847, 0.106564, 0.110564, 0.125173, 0.125173, 0.103785, 0.078425, 0.078425, 0.110564, 0.106564, 0.105847, 0.106564, 0.110564]"
CNC(=O)c1ccccc1S(=O)c1ccccc1C#N,"[-0.157424, -0.337487, 0.522288, -0.655627, -0.048754, -0.106283, -0.067118, -0.07389, -0.08928, -0.061837, 0.576641, -0.666742, -0.055092, -0.10234, -0.050708, -0.072931, -0.088497, 0.022388, 0.332187, -0.517498, 0.098421, 0.118089, 0.102526, 0.343393, 0.132042, 0.123126, 0.125886, 0.116388, 0.127076, 0.133198, 0.132368, 0.145489]"
CC(C)(C)OC(=O)N1CCn2c(cnc2Cl)C1,"[-0.432675, 0.457204, -0.432675, -0.432675, -0.353852, 0.701945, -0.660401, -0.241079, -0.039786, -0.049174, -0.050355, 0.093427, -0.078495, -0.554029, 0.299371, -0.074522, -0.05528, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.104155, 0.104155, 0.107382, 0.107382, 0.141114, 0.100843, 0.100843]"
Cc1cc(C)n(CC(C)CNS(=O)(=O)N2CC(C)CC(C)C2)n1,"[-0.386091, 0.268581, -0.392312, 0.197153, -0.394052, 0.119694, -0.088146, 0.040656, -0.363289, 0.017444, -0.52908, 1.265938, -0.657388, -0.657388, -0.343839, -0.044915, 0.070768, -0.360561, -0.201702, 0.070768, -0.360561, -0.044915, -0.522613, 0.129031, 0.129031, 0.129031, 0.161552, 0.134892, 0.134892, 0.134892, 0.098323, 0.098323, 0.066442, 0.109346, 0.109346, 0.109346, 0.076477, 0.076477, 0.37512, 0.076326, 0.076326, 0.054511, 0.107835, 0.107835, 0.107835, 0.080998, 0.080998, 0.054511, 0.107835, 0.107835, 0.107835, 0.076326, 0.076326]"
[NH3+]CCC(c1ccc2ccccc2n1)C(F)(F)F,"[-0.437193, 0.052472, -0.162966, -0.2559, 0.271957, -0.19776, -0.058584, 0.025594, -0.134548, -0.096664, -0.073137, -0.17457, 0.213606, -0.470283, 0.767775, -0.253438, -0.253438, -0.253438, 0.395933, 0.395933, 0.395933, 0.099987, 0.099987, 0.111863, 0.111863, 0.14317, 0.133617, 0.131585, 0.119696, 0.114508, 0.116613, 0.119828]"
[O-][N+](=O)c1cc(/C=N/n2c(=O)cc(C)cc2C)ccc1,"[-0.423888, 0.599691, -0.420335, 0.053296, -0.141995, 0.059491, 0.075374, -0.218225, 0.004121, 0.491906, -0.683323, -0.367825, 0.258806, -0.378099, -0.325206, 0.260352, -0.406003, -0.067738, -0.074366, -0.094882, 0.153675, 0.126458, 0.149689, 0.131544, 0.131544, 0.131544, 0.14418, 0.14181, 0.14181, 0.14181, 0.122891, 0.136648, 0.145246]"
O=C([O-])C1CCc2oc(Cc3cccnc3)nc2C1,"[-0.833771, 0.708658, -0.834458, -0.10937, -0.125536, -0.190879, 0.145223, -0.23035, 0.413233, -0.272428, 0.077941, -0.091135, -0.134194, 0.093716, -0.422107, 0.051105, -0.554638, 0.109526, -0.17996, 0.094673, 0.08119, 0.08119, 0.10304, 0.10304, 0.139745, 0.139745, 0.125858, 0.129256, 0.092837, 0.097385, 0.095731, 0.095731]"
CN1Cc2nc3ccccc3c(-c3ccccc3)c2C1=O,"[-0.211979, -0.081026, -0.123971, 0.264151, -0.470331, 0.222491, -0.174743, -0.063341, -0.092317, -0.117324, -0.01919, 0.094565, 0.060444, -0.139633, -0.092162, -0.103197, -0.092162, -0.139633, -0.185131, 0.494357, -0.658413, 0.116198, 0.116198, 0.116198, 0.125407, 0.125407, 0.122664, 0.117693, 0.11752, 0.108352, 0.11623, 0.110455, 0.109539, 0.110455, 0.11623]"
COc1cc2ccccc2c(C([NH3+])C(=O)[O-])c1OC,"[-0.135874, -0.181312, 0.162106, -0.282473, 0.080583, -0.145585, -0.108201, -0.094285, -0.152028, 0.019838, -0.117999, 0.028911, -0.430916, 0.6685, -0.77839, -0.794604, 0.121211, -0.201634, -0.13307, 0.10879, 0.10879, 0.10879, 0.139282, 0.11625, 0.108452, 0.106917, 0.098466, 0.120291, 0.386812, 0.386812, 0.386812, 0.099587, 0.099587, 0.099587]"
CC(C)(C)N1C(=[NH2+])[C@H](c2cccnc2)N=C1C1CC1,"[-0.430461, 0.384974, -0.430461, -0.430461, -0.223285, 0.440399, -0.553927, 0.009736, 0.017211, -0.072657, -0.126859, 0.109191, -0.412466, 0.056543, -0.495588, 0.379123, -0.112129, -0.199633, -0.199633, 0.136083, 0.136083, 0.136083, 0.136083, 0.136083, 0.136083, 0.136083, 0.136083, 0.136083, 0.401058, 0.401058, 0.169656, 0.128286, 0.131692, 0.096982, 0.117431, 0.126906, 0.123143, 0.123143, 0.123143, 0.123143]"
C[NH+](CC#CCNS(=O)(=O)Cc1ccccc1)Cc1ccccc1,"[-0.235586, 0.040975, -0.001213, -0.133811, -0.109284, 0.079695, -0.577029, 1.248816, -0.642596, -0.642596, -0.378204, 0.115258, -0.149999, -0.092241, -0.0935, -0.092241, -0.149999, -0.091174, 0.058108, -0.14409, -0.093691, -0.092754, -0.093691, -0.14409, 0.136074, 0.136074, 0.136074, 0.344612, 0.143436, 0.143436, 0.119124, 0.119124, 0.379586, 0.18242, 0.18242, 0.118237, 0.110709, 0.108853, 0.110709, 0.118237, 0.12794, 0.12794, 0.119019, 0.111523, 0.108853, 0.111523, 0.119019]"
Cc1ccoc1C(=O)N(c1cccc(O)c1)S(C)(=O)=O,"[-0.361596, 0.155933, -0.276792, 0.085609, -0.130259, -0.039351, 0.526083, -0.561924, -0.442728, 0.200272, -0.201525, -0.052206, -0.243477, 0.350014, -0.559228, -0.296193, 1.30624, -0.56502, -0.651765, -0.651765, 0.132629, 0.132629, 0.132629, 0.175468, 0.153475, 0.127067, 0.116627, 0.147728, 0.464156, 0.149983, 0.225763, 0.225763, 0.225763]"
Cc1ccc(OS(=O)(=O)c2c(C)noc2C)c2c1C(C)CC2=O,"[-0.373768, 0.107347, -0.099203, -0.204261, 0.278976, -0.38017, 1.271529, -0.584621, -0.585761, -0.396625, 0.319738, -0.403428, -0.320319, -0.057895, 0.396346, -0.439898, -0.200034, 0.029144, 0.058262, -0.356566, -0.310255, 0.496833, -0.529939, 0.123718, 0.123718, 0.123718, 0.125631, 0.145853, 0.155176, 0.155176, 0.155176, 0.167689, 0.167689, 0.167689, 0.070749, 0.110713, 0.110713, 0.110713, 0.135223, 0.135223]"
N#CCCc1c(C(F)(F)F)nc(C2CC2)[nH]c1=O,"[-0.559851, 0.399064, -0.186045, -0.134781, -0.097445, 0.052659, 0.747613, -0.242082, -0.242082, -0.242082, -0.489047, 0.447486, -0.117263, -0.214214, -0.214214, -0.378369, 0.560906, -0.632349, 0.152266, 0.152266, 0.106268, 0.106268, 0.122919, 0.132853, 0.132853, 0.132853, 0.132853, 0.370697]"
Cc1csc(C(=O)N2CCC(c3cc(=O)cc(C)[nH]3)CC2)c1,"[-0.36391, 0.160716, -0.259507, 0.078186, -0.123023, 0.502873, -0.690924, -0.125329, -0.018924, -0.170479, -0.038791, 0.263081, -0.376239, 0.484285, -0.760242, -0.38551, 0.340238, -0.416191, -0.319162, -0.173346, -0.025539, -0.187821, 0.122574, 0.122574, 0.122574, 0.177656, 0.083168, 0.083168, 0.094548, 0.094548, 0.092843, 0.149528, 0.151009, 0.142897, 0.142897, 0.142897, 0.375884, 0.094548, 0.094548, 0.083168, 0.083168, 0.15136]"
Cn1ncc2c1NC(=O)CC2c1cc(Cl)cc2c1OCOC2,"[-0.244612, 0.157017, -0.47317, -0.035613, -0.142148, 0.206431, -0.408339, 0.644955, -0.679559, -0.307488, 0.031373, 0.00589, -0.205945, 0.14317, -0.154051, -0.19944, -0.033345, 0.160658, -0.286404, 0.215607, -0.339472, 0.047889, 0.132414, 0.132414, 0.132414, 0.137024, 0.377814, 0.141692, 0.141692, 0.080934, 0.13437, 0.145713, 0.081796, 0.081796, 0.08826, 0.08826]"
COc1cc(N)c2ccnc(NC(C)C(=O)[O-])c2c1OC,"[-0.1316, -0.207703, 0.171243, -0.353305, 0.279053, -0.688479, -0.012888, -0.239909, 0.061797, -0.524664, 0.382964, -0.41431, 0.070534, -0.359733, 0.681068, -0.843496, -0.801966, -0.128927, 0.05922, -0.250237, -0.134836, 0.107738, 0.107738, 0.107738, 0.149631, 0.35755, 0.35755, 0.132232, 0.082823, 0.261844, 0.061197, 0.119221, 0.119221, 0.119221, 0.100823, 0.100823, 0.100823]"
[NH3+]C(Cc1ccccc1)C(O)c1cccc(Cl)c1Cl,"[-0.460392, 0.140552, -0.239417, 0.109509, -0.155236, -0.093794, -0.109316, -0.093794, -0.155236, 0.169359, -0.586082, -0.02421, -0.120493, -0.069145, -0.139948, 0.090288, -0.118014, 0.045846, -0.082838, 0.384266, 0.384266, 0.384266, 0.093608, 0.109374, 0.109374, 0.11143, 0.104816, 0.105063, 0.104816, 0.11143, 0.064185, 0.445203, 0.118457, 0.120561, 0.141245]"
Cc1ccc(S(=O)Cc2ccsc2C#N)cc1,"[-0.380552, 0.174601, -0.152109, -0.099167, -0.066016, 0.577708, -0.702187, -0.296488, 0.126749, -0.15684, -0.141126, 0.133056, -0.11992, 0.332754, -0.49785, -0.099167, -0.152109, 0.123976, 0.123976, 0.123976, 0.122959, 0.120888, 0.158848, 0.158848, 0.152131, 0.189214, 0.120888, 0.122959]"
S(=O)(=O)(C1=C(N)C(=O)c2c(nccc2)C1=O)C,"[1.242626, -0.714839, -0.667106, -0.417929, 0.284651, -0.502527, 0.389363, -0.412258, -0.09121, 0.144302, -0.381674, 0.144764, -0.121031, -0.009752, 0.41263, -0.548663, -0.545352, 0.385167, 0.385875, 0.111814, 0.150017, 0.135693, 0.195555, 0.212731, 0.217154]"
O=C(c1c(O)c2c(c3c1C[C@H](OCC)O3)cccc2)C,"[-0.586172, 0.579115, -0.213753, 0.263126, -0.481375, -0.061416, 0.00599, 0.134935, -0.006267, -0.253691, 0.367735, -0.370386, 0.122637, -0.366658, -0.325334, -0.128871, -0.080917, -0.099266, -0.126176, -0.473622, 0.435003, 0.119694, 0.119694, 0.044831, 0.056551, 0.056551, 0.115423, 0.115423, 0.115423, 0.118569, 0.113749, 0.113749, 0.132006, 0.1479, 0.1479, 0.1479]"
Cn1cccc1C(C[NH3+])COc1ccccc1Cl,"[-0.227283, 0.034182, -0.120466, -0.237371, -0.284412, 0.079446, -0.08618, 0.032686, -0.430273, 0.036789, -0.282262, 0.188874, -0.190995, -0.086902, -0.099469, -0.148806, 0.036845, -0.095653, 0.117629, 0.117629, 0.117629, 0.123938, 0.131485, 0.134832, 0.110522, 0.100895, 0.100895, 0.393131, 0.393131, 0.393131, 0.075366, 0.075366, 0.136973, 0.112366, 0.115757, 0.130572]"
CCc1nc(C)c(C(C)OC(=O)CC2OCCc3ccccc32)s1,"[-0.310328, -0.143523, 0.229223, -0.499833, 0.249527, -0.387649, -0.148208, 0.250272, -0.407146, -0.322216, 0.681509, -0.61186, -0.364484, 0.198023, -0.33848, 0.069609, -0.208673, 0.071222, -0.156204, -0.103039, -0.10712, -0.140378, -0.025311, 0.015696, 0.107797, 0.107797, 0.107797, 0.106923, 0.106923, 0.132816, 0.132816, 0.132816, 0.069406, 0.131485, 0.131485, 0.131485, 0.149384, 0.149384, 0.040302, 0.065629, 0.065629, 0.099188, 0.099188, 0.113355, 0.106452, 0.107628, 0.11369]"
Fc1c(C=[NH+]OC(=O)N2CCOCC2)c(F)ccc1,"[-0.129, 0.324844, -0.210789, 0.172373, -0.003602, -0.178732, 0.630671, -0.595264, -0.161421, -0.073717, 0.050741, -0.354112, 0.046536, -0.060633, 0.324558, -0.13234, -0.254672, 0.043615, -0.248961, 0.205509, 0.343516, 0.119908, 0.098911, 0.094481, 0.066787, 0.09339, 0.067791, 0.098557, 0.121388, 0.178413, 0.147149, 0.174104]"
Brc1cccc(CNc2ncco2)c1,"[-0.150264, 0.121919, -0.151497, -0.067667, -0.150425, 0.099433, -0.011269, -0.43269, 0.554046, -0.627533, -0.043469, -0.055289, -0.209087, -0.199008, 0.131811, 0.117258, 0.121837, 0.083349, 0.083349, 0.357161, 0.143217, 0.146662, 0.138158]"
Nc1ncc(-c2ccc(Br)cc2)nn1,"[-0.652402, 0.573799, -0.462537, 0.104806, 0.089753, 0.028998, -0.112462, -0.136462, 0.113168, -0.150254, -0.136462, -0.112462, -0.180231, -0.397322, 0.398554, 0.398554, 0.126702, 0.119424, 0.133707, 0.133707, 0.119424]"
Cc1oncc1C(=O)N1CC2CC1(C(=O)NCc1ccco1)C2,"[-0.425181, 0.328211, -0.075071, -0.291079, 0.047006, -0.243564, 0.54282, -0.611317, -0.24529, -0.061538, 0.015123, -0.251445, 0.11419, 0.529756, -0.6928, -0.396808, -0.049314, 0.187604, -0.249809, -0.207607, 0.016103, -0.180172, -0.23083, 0.158735, 0.158735, 0.158735, 0.177072, 0.09283, 0.09283, 0.100751, 0.122575, 0.122575, 0.351196, 0.102034, 0.102034, 0.163752, 0.148948, 0.133059, 0.122575, 0.122575]"
O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OCc1ccncc12,"[-0.641571, 1.151092, -0.646544, -0.145018, -0.043605, -0.219371, 0.330279, -0.160531, -0.224294, -0.041427, -0.309718, 0.005198, -0.241355, 0.282081, -0.239643, 0.004646, -0.369576, 0.026237, 0.090563, -0.180527, 0.109403, -0.432234, 0.0745, -0.072462, 0.137058, 0.169109, 0.169109, 0.137058, 0.083201, 0.083201, 0.108847, 0.108847, 0.108847, 0.108847, 0.083201, 0.083201, 0.087934, 0.087934, 0.139571, 0.093027, 0.104884]"
CC(C)(C)c1nnc(NC2CCCCC2)n(N)c1=O,"[-0.384657, 0.240806, -0.384657, -0.384657, 0.005137, -0.183705, -0.454748, 0.448988, -0.400533, 0.179932, -0.184659, -0.117997, -0.126985, -0.117997, -0.184659, -0.00854, -0.545018, 0.441509, -0.596761, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.108829, 0.323095, 0.043732, 0.083424, 0.083424, 0.069599, 0.069599, 0.067282, 0.067282, 0.069599, 0.069599, 0.083424, 0.083424, 0.333128, 0.333128]"
COc1cccc(C(O)c2c(C)nn(C)c2Cl)c1Cl,"[-0.124064, -0.237492, 0.209614, -0.231417, -0.066719, -0.170945, -0.021686, 0.23598, -0.610487, -0.224062, 0.233489, -0.38918, -0.476095, 0.188298, -0.253427, 0.101308, -0.036257, -0.011269, -0.092372, 0.108199, 0.108199, 0.108199, 0.134802, 0.115215, 0.115097, 0.075874, 0.410589, 0.134134, 0.134134, 0.134134, 0.132737, 0.132737, 0.132737]"
CN(Cc1onc(-c2ccncc2)c1C(=O)[O-])c1ccccc1,"[-0.226188, -0.187828, -0.107599, 0.259543, -0.065713, -0.326455, 0.184372, 0.094889, -0.156824, 0.105238, -0.427553, 0.105238, -0.156824, -0.268668, 0.723199, -0.80865, -0.792074, 0.175399, -0.195279, -0.082991, -0.130213, -0.082991, -0.195279, 0.105223, 0.105223, 0.105223, 0.109878, 0.109878, 0.134314, 0.099959, 0.099959, 0.134314, 0.120728, 0.106019, 0.105791, 0.106019, 0.120728]"
[NH3+]C1(C(=O)[O-])CCOc2cccc(Br)c21,"[-0.477557, 0.14973, 0.631523, -0.770913, -0.76415, -0.242268, 0.065638, -0.2665, 0.256491, -0.219158, -0.035543, -0.186443, 0.092583, -0.085291, -0.161071, 0.386894, 0.386894, 0.386894, 0.135308, 0.135308, 0.09078, 0.09078, 0.142441, 0.120718, 0.136915]"
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(N)=O)c1C,"[-0.366767, 0.088604, -0.132063, -0.136764, 0.417674, -0.641112, -0.14296, -0.048075, -0.191275, 0.189721, -0.131555, -0.2742, 0.256944, -0.3167, 0.211421, -0.219831, 0.636672, -0.670836, -0.69849, 0.134492, -0.382986, 0.120647, 0.124987, 0.119988, 0.11369, 0.115061, 0.14029, 0.178578, 0.329043, 0.391893, 0.393171, 0.137378, 0.129909, 0.12345]"
CC1CCCN(C(=O)Nc2ccc(C(N)=O)c(F)c2)C1CO,"[-0.366803, 0.035088, -0.162143, -0.140897, -0.021321, -0.248592, 0.639817, -0.669997, -0.441297, 0.308779, -0.231172, -0.064274, -0.220121, 0.640304, -0.680484, -0.741402, 0.313059, -0.152527, -0.344027, 0.051347, 0.076041, -0.624018, 0.113067, 0.113067, 0.113067, 0.059905, 0.077529, 0.077529, 0.084667, 0.084667, 0.086316, 0.086316, 0.336581, 0.145018, 0.132507, 0.384453, 0.384453, 0.157182, 0.062625, 0.066086, 0.066086, 0.41352]"
[NH3+]CC1C=CCC[NH+]1C(c1ccccc1)c1ccccc1,"[-0.438169, -0.033031, 0.081493, -0.191305, -0.075912, -0.145938, -0.045759, -0.023788, 0.015778, 0.038706, -0.134479, -0.092613, -0.09347, -0.092613, -0.134479, 0.038706, -0.134479, -0.092613, -0.09347, -0.092613, -0.134479, 0.405915, 0.405915, 0.405915, 0.132055, 0.132055, 0.113648, 0.141062, 0.112727, 0.112347, 0.112347, 0.111538, 0.111538, 0.316761, 0.127231, 0.118005, 0.110548, 0.109629, 0.110548, 0.118005, 0.118005, 0.110548, 0.109629, 0.110548, 0.118005]"
Nn1ncn2c(SCC(=O)Nc3nncs3)nnc12,"[-0.638085, 0.143107, -0.340291, 0.150758, -0.109683, 0.221062, 0.009765, -0.29882, 0.622514, -0.548475, -0.401528, 0.329732, -0.364099, -0.256291, -0.013144, 0.072371, -0.334727, -0.396082, 0.314063, 0.355789, 0.355789, 0.197248, 0.172557, 0.172557, 0.393823, 0.190092]"
S(/C(=N\C(C)C)NC#N)CC(=O)Nc1c(OC)cccc1,"[-0.129442, 0.349075, -0.416482, 0.258254, -0.380665, -0.380665, -0.393288, 0.513379, -0.635146, -0.29102, 0.623687, -0.632846, -0.413396, 0.128525, 0.167216, -0.214796, -0.130355, -0.231828, -0.091388, -0.127348, -0.174607, 0.026234, 0.115292, 0.115292, 0.115292, 0.115292, 0.115292, 0.115292, 0.392799, 0.17007, 0.17007, 0.360764, 0.106127, 0.106127, 0.106127, 0.130623, 0.111024, 0.109666, 0.121753]"
COc1ccc(C[NH2+]C2N=c3ccccc3=N2)cc1OC,"[-0.133312, -0.185123, 0.154042, -0.219773, -0.143402, 0.052431, -0.038874, -0.245497, 0.352222, -0.466111, 0.244588, -0.163727, -0.031082, -0.031082, -0.163727, 0.244588, -0.466111, -0.248342, 0.149049, -0.248203, -0.123934, 0.102274, 0.102274, 0.102274, 0.134913, 0.127323, 0.121701, 0.121701, 0.373409, 0.373409, 0.156254, 0.140953, 0.130904, 0.130904, 0.140953, 0.145316, 0.102274, 0.102274, 0.102274]"
Clc1ccc(Sc2nc(-c3ccccc3)ncc2C([O-])=O)cc1,"[-0.146412, 0.162776, -0.152339, -0.102301, 0.068392, -0.152174, 0.256567, -0.423105, 0.387508, -0.013186, -0.105057, -0.099496, -0.081952, -0.095787, -0.106524, -0.426254, 0.152394, -0.159321, 0.707014, -0.821692, -0.783481, -0.093315, -0.155943, 0.141352, 0.124753, 0.104279, 0.113808, 0.110628, 0.112727, 0.095654, 0.116081, 0.122447, 0.14196]"
O=C([O-])c1ccc(O)cc1I,"[-0.820892, 0.717137, -0.821863, -0.127925, -0.007469, -0.253212, 0.347901, -0.557233, -0.253212, -0.007469, -0.098653, 0.12316, 0.147455, 0.46482, 0.147455]"
COc1ccc(F)c(C(O)C(C)C)c1Br,"[-0.121349, -0.239034, 0.199777, -0.194645, -0.200181, 0.229539, -0.157425, -0.097628, 0.210843, -0.624501, 0.052591, -0.361551, -0.358671, -0.012721, -0.107763, 0.10786, 0.10786, 0.10786, 0.144432, 0.150371, 0.048667, 0.42501, 0.052067, 0.106431, 0.106431, 0.106431, 0.106431, 0.106431, 0.106431]"
O=C(N(OC)C)c1n([C@@H](c2ccccc2)C)cnc1,"[-0.563197, 0.453222, -0.01532, -0.204897, -0.161372, -0.265483, -0.060654, -0.018859, 0.121508, 0.033482, -0.145518, -0.092306, -0.100973, -0.094057, -0.138297, -0.384172, 0.139734, -0.496206, -0.007934, 0.104929, 0.100821, 0.123546, 0.12086, 0.129068, 0.12508, 0.085172, 0.115601, 0.109012, 0.105958, 0.109735, 0.114715, 0.124654, 0.122941, 0.129302, 0.138911, 0.140994]"
N#Cc1csc(CNc2cccc(Br)c2CO)c1,"[-0.535301, 0.343286, 0.024865, -0.19604, 0.126158, 0.008686, -0.01094, -0.470984, 0.190998, -0.189298, -0.056847, -0.16632, 0.085339, -0.150065, -0.06713, 0.110103, -0.622834, -0.195037, 0.19501, 0.098397, 0.098397, 0.30681, 0.125174, 0.1145, 0.125665, 0.056634, 0.056634, 0.437198, 0.156943]"
C=CCN1C(=O)CCC[C@]12CCCN(c1cccnc1)C2,"[-0.342496, -0.051257, -0.015633, -0.210442, 0.556786, -0.720461, -0.2596, -0.098096, -0.2054, 0.215696, -0.2054, -0.133655, -0.030219, -0.151629, 0.141265, -0.161427, -0.121821, 0.049024, -0.425739, -0.005046, -0.110092, 0.136593, 0.136593, 0.108253, 0.097917, 0.097917, 0.124203, 0.124203, 0.07934, 0.07934, 0.091384, 0.091384, 0.091384, 0.091384, 0.083131, 0.083131, 0.075302, 0.075302, 0.128131, 0.125301, 0.087329, 0.107153, 0.085482, 0.085482]"
COC(=O)C12CC3(C)CC(C)(C1)CC(C(=O)OC)(C3)C2,"[-0.127911, -0.244853, 0.600926, -0.607536, 0.024833, -0.225264, 0.203433, -0.38484, -0.238441, 0.203433, -0.38484, -0.225264, -0.225264, 0.024833, 0.600926, -0.607536, -0.244853, -0.127911, -0.225264, -0.217502, 0.111984, 0.111984, 0.111984, 0.091819, 0.091819, 0.109936, 0.109936, 0.109936, 0.087553, 0.087553, 0.109936, 0.109936, 0.109936, 0.091819, 0.091819, 0.091819, 0.091819, 0.111984, 0.111984, 0.111984, 0.091819, 0.091819, 0.093865, 0.093865]"
COC1=CC2OC3OC(=O)CC3C2C(OCc2ccccc2)=C1,"[-0.124993, -0.237421, 0.292484, -0.421855, 0.2345, -0.374619, 0.331224, -0.367373, 0.680469, -0.59089, -0.320981, -0.071581, -0.143423, 0.27759, -0.199938, 0.024147, 0.065281, -0.150547, -0.095007, -0.109378, -0.095007, -0.150547, -0.421806, 0.104709, 0.104709, 0.104709, 0.142878, 0.042871, 0.057243, 0.16323, 0.16323, 0.107985, 0.109742, 0.08817, 0.08817, 0.111559, 0.106153, 0.106176, 0.106153, 0.111559, 0.150423]"
Cc1cc(-n2nc(C3CC3)nc2-c2ncc(F)cc2F)ccn1,"[-0.41205, 0.359075, -0.264166, 0.199227, 0.089078, -0.404658, 0.363104, -0.091435, -0.215691, -0.215458, -0.534347, 0.249512, 0.010372, -0.31532, -0.044525, 0.302686, -0.139829, -0.286916, 0.264851, -0.123772, -0.226457, 0.136899, -0.468944, 0.135666, 0.135666, 0.135666, 0.156567, 0.11555, 0.11923, 0.11923, 0.11923, 0.11923, 0.148914, 0.217436, 0.14529, 0.101091]"
O=C(c1ccccc1)C1NS(=O)(=O)c2ccccc2C1=O,"[-0.477112, 0.426791, -0.058406, -0.085579, -0.100305, -0.052512, -0.100305, -0.085579, -0.043863, -0.558229, 1.193624, -0.615281, -0.615281, -0.120795, -0.083582, -0.045224, -0.066398, -0.065481, -0.036564, 0.426791, -0.477112, 0.120241, 0.117975, 0.113329, 0.117975, 0.120241, 0.145426, 0.362929, 0.145181, 0.135502, 0.130319, 0.131283]"
Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1N,"[-0.717933, 0.17333, -0.188647, -0.153456, -0.054292, 0.31115, -0.538136, -0.293458, -0.084023, 1.307684, -0.787377, -0.787377, -0.784524, -0.171565, -0.002804, 0.123426, -0.704053, 0.347764, 0.347764, 0.130928, 0.101254, 0.464665, 0.148083, 0.124779, 0.343411, 0.343411]"
CCC(=O)N1CC2=C(C1)C1CN(CC3CC3)S(=O)(=O)C1CC2,"[-0.301995, -0.213352, 0.546733, -0.682995, -0.174785, -0.065545, 0.026067, -0.01122, -0.04708, -0.030498, -0.050535, -0.334301, -0.023521, -0.01615, -0.241147, -0.241147, 1.179647, -0.65611, -0.65611, -0.175776, -0.125026, -0.143029, 0.104332, 0.104332, 0.104332, 0.115307, 0.115307, 0.088188, 0.088188, 0.088926, 0.088926, 0.096038, 0.096723, 0.096723, 0.076786, 0.076786, 0.089112, 0.11473, 0.11473, 0.11473, 0.11473, 0.15365, 0.096797, 0.096797, 0.100853, 0.100853]"
Cn1ccnc(Oc2cccc(Br)c2)c1=O,"[-0.233213, 0.040614, -0.064321, -0.007271, -0.395449, 0.303125, -0.251132, 0.270668, -0.202708, -0.044964, -0.159061, 0.1385, -0.134884, -0.254471, 0.385336, -0.650097, 0.136927, 0.130476, 0.137148, 0.157255, 0.121582, 0.148106, 0.123995, 0.135408, 0.168431]"
Cc1nnc(SCc2nc3ccccc3c3ccccc23)n1N,"[-0.42642, 0.336129, -0.425939, -0.422164, 0.195046, -0.08079, -0.224953, 0.271139, -0.410735, 0.185139, -0.167478, -0.085935, -0.098721, -0.131813, -0.016005, 0.056812, -0.143874, -0.074883, -0.095572, -0.115765, -0.034389, 0.094531, -0.533726, 0.154743, 0.154743, 0.154743, 0.132195, 0.132195, 0.121842, 0.111802, 0.111988, 0.1192, 0.124487, 0.116114, 0.115225, 0.1228, 0.339145, 0.339145]"
Cc1nn(C)c(Cl)c1C(=O)c1ccccc1O,"[-0.387015, 0.283044, -0.449098, 0.190863, -0.25598, 0.146072, -0.029154, -0.271897, 0.500294, -0.566619, -0.180798, -0.089488, -0.144308, -0.049828, -0.254559, 0.319792, -0.526507, 0.135763, 0.139612, 0.133833, 0.148273, 0.133387, 0.131668, 0.114568, 0.110227, 0.111036, 0.14623, 0.460589]"
Cc1noc(C)c1OC(=O)C(Cc1ccccc1)C(F)(F)F,"[-0.379842, 0.215102, -0.364008, -0.077201, 0.230755, -0.402242, -0.009655, -0.215474, 0.638638, -0.531488, -0.333184, -0.165209, 0.101814, -0.154808, -0.094266, -0.112618, -0.094266, -0.154808, 0.782446, -0.251557, -0.251557, -0.251557, 0.1474, 0.1474, 0.1474, 0.154691, 0.154691, 0.154691, 0.198958, 0.109941, 0.109941, 0.115357, 0.106416, 0.106324, 0.106416, 0.115357]"
CC1([NH3+])COC(c2ccc(Cl)c(Cl)c2)OC1,"[-0.42605, 0.27912, -0.505038, -0.033161, -0.326257, 0.312562, 0.019672, -0.111437, -0.132677, 0.08936, -0.112641, 0.09471, -0.105638, -0.175557, -0.326257, -0.033161, 0.135268, 0.135268, 0.135268, 0.407842, 0.407842, 0.407842, 0.100798, 0.100798, 0.051935, 0.123215, 0.142836, 0.14194, 0.100798, 0.100798]"
CC1CCCCC1N(C)c1ncc(CO)cc1Cl,"[-0.36507, 0.036284, -0.152899, -0.116891, -0.107882, -0.176616, 0.095044, -0.280151, -0.223349, 0.268603, -0.451389, 0.058282, 0.041469, 0.09584, -0.612838, -0.13892, 0.04333, -0.068738, 0.103647, 0.103647, 0.103647, 0.047578, 0.069617, 0.069617, 0.062839, 0.062839, 0.066159, 0.066159, 0.076706, 0.076706, 0.028221, 0.101555, 0.101555, 0.101555, 0.102009, 0.067981, 0.067981, 0.441058, 0.134812]"
Clc1nc2n([C@@H]3O[C@H](COC4CC4)[C@@H](O)[C@H]3O)cnc2c(N)n1,"[-0.136879, 0.483417, -0.564759, 0.293836, -0.120313, 0.2371, -0.354307, 0.11987, -0.014288, -0.322679, 0.154652, -0.279404, -0.269176, 0.147502, -0.605396, 0.123898, -0.6038, 0.152678, -0.458575, -0.052597, 0.470391, -0.615569, -0.598211, 0.079737, 0.070513, 0.083406, 0.083406, 0.071917, 0.124091, 0.124091, 0.124091, 0.124091, 0.065241, 0.44665, 0.086516, 0.42222, 0.127224, 0.389707, 0.389707]"
CC(C)S(=O)(=O)c1ncc(CO)n1Cc1ccccc1,"[-0.356451, -0.028871, -0.356451, 1.054982, -0.640543, -0.640543, 0.036191, -0.413435, -0.070141, 0.082207, 0.075435, -0.597851, 0.012704, -0.090215, 0.069286, -0.14585, -0.088013, -0.103827, -0.088013, -0.14585, 0.126359, 0.126359, 0.126359, 0.151644, 0.126359, 0.126359, 0.126359, 0.146401, 0.081867, 0.081867, 0.438525, 0.119891, 0.119891, 0.105102, 0.109159, 0.108485, 0.109159, 0.105102]"
O=C([O-])c1cc(C2CC2)nc(Cl)c1Br,"[-0.793703, 0.70327, -0.793707, -0.009649, -0.196107, 0.290445, -0.083854, -0.224749, -0.224749, -0.434461, 0.265932, -0.122562, -0.02106, -0.067582, 0.14344, 0.107534, 0.11539, 0.11539, 0.11539, 0.11539]"
Cc1cc2c(cc1N)C1(CC1)S(=O)(=O)N(c1ccccc1)C2,"[-0.359004, 0.048165, -0.190869, -0.016008, 0.02222, -0.266891, 0.235432, -0.713248, -0.052057, -0.216779, -0.216779, 1.144758, -0.627609, -0.627609, -0.319717, 0.191136, -0.183703, -0.081547, -0.115074, -0.081547, -0.183703, -0.041645, 0.118272, 0.118272, 0.118272, 0.117731, 0.131693, 0.348921, 0.348921, 0.145571, 0.145571, 0.145571, 0.145571, 0.126532, 0.109616, 0.10892, 0.109616, 0.126532, 0.093246, 0.093246]"
COC(=O)c1cnc(C=Cc2scnc2C)s1,"[-0.125775, -0.246209, 0.611127, -0.606788, -0.200685, 0.090902, -0.424693, 0.216275, -0.179127, -0.055185, -0.084105, 0.073191, 0.041225, -0.43742, 0.271065, -0.395297, 0.088767, 0.114952, 0.114952, 0.114952, 0.138983, 0.146556, 0.142329, 0.172902, 0.139035, 0.139035, 0.139035]"
O=C(N=c1sccn1Cc1ccccc1)[C@@H]1COCCO1,"[-0.631619, 0.563069, -0.555768, 0.312152, 0.057215, -0.230408, -0.023835, -0.02931, -0.06788, 0.07486, -0.147796, -0.094564, -0.10609, -0.094564, -0.147796, 0.035145, 0.005238, -0.327913, 0.017828, 0.021995, -0.343162, 0.193587, 0.160859, 0.115814, 0.115814, 0.109254, 0.108503, 0.107639, 0.108503, 0.109254, 0.087416, 0.085855, 0.085855, 0.080058, 0.080058, 0.08237, 0.08237]"
Cl/C(=C1/N=C(OCC)NC(C([O-])=O)c2c1cccc2)C,"[-0.176148, 0.095433, 0.111636, -0.590512, 0.573451, -0.309244, 0.130684, -0.365007, -0.466527, 0.003902, 0.691854, -0.817789, -0.77741, 0.021602, 0.002258, -0.132823, -0.09811, -0.09631, -0.137742, -0.363318, 0.065411, 0.058192, 0.116312, 0.118145, 0.115874, 0.32081, 0.082042, 0.11405, 0.111439, 0.11059, 0.107728, 0.124875, 0.128369, 0.126283]"
CC1Cc2ccccc2N1c1nc2ccc(N)cc2cc1C#N,"[-0.388338, 0.191549, -0.213822, 0.029061, -0.147799, -0.139088, -0.09698, -0.198739, 0.133825, -0.209183, 0.314249, -0.428309, 0.196986, -0.164852, -0.161105, 0.299255, -0.710701, -0.284622, 0.032994, -0.07652, -0.091187, 0.342378, -0.527684, 0.110009, 0.110009, 0.110009, 0.057075, 0.104258, 0.104258, 0.11726, 0.100842, 0.10935, 0.115206, 0.129028, 0.132328, 0.355397, 0.355397, 0.13776, 0.150448]"
COCC[NH2+]Cc1c(C)nn(C)c1-n1ccnc1,"[-0.138905, -0.276536, 0.021555, -0.047799, -0.177391, -0.018496, -0.184231, 0.236, -0.39008, -0.460363, 0.178284, -0.257242, 0.132058, -0.030695, -0.108677, -0.021778, -0.494428, 0.117525, 0.092721, 0.088096, 0.106418, 0.086801, 0.082798, 0.12963, 0.116956, 0.332284, 0.34178, 0.130115, 0.123361, 0.139804, 0.135015, 0.138449, 0.13698, 0.144832, 0.131303, 0.17037, 0.132948, 0.160537]"
S=C1SC[NH+](CCOc2c(OC)cccc2)CN1C,"[-0.542014, 0.196447, -0.009772, -0.102285, -0.007143, -0.083602, 0.032146, -0.254383, 0.133785, 0.143396, -0.187349, -0.136327, -0.217086, -0.089576, -0.108865, -0.191967, 0.015163, -0.010085, -0.218977, 0.180536, 0.180702, 0.244579, 0.147798, 0.15209, 0.096638, 0.095738, 0.123524, 0.1079, 0.115418, 0.138912, 0.110127, 0.110277, 0.137149, 0.162776, 0.143486, 0.128466, 0.124088, 0.13829]"
[NH3+]CCc1ccoc1-c1ccccc1Br,"[-0.436183, 0.056414, -0.176725, -0.011317, -0.266694, 0.028677, -0.178871, 0.106559, -0.013619, -0.107143, -0.095359, -0.067397, -0.148182, 0.077552, -0.119753, 0.394731, 0.394731, 0.394731, 0.091701, 0.091701, 0.101575, 0.101575, 0.157796, 0.129473, 0.125443, 0.116025, 0.119845, 0.132712]"
Clc1c(O)ccc2c1C1(C)C(C)C([NH+](Cc3ccccc3)CC1)C2,"[-0.090789, -0.017587, 0.26661, -0.555263, -0.230572, -0.128946, 0.03606, -0.047649, 0.139035, -0.387873, -0.029488, -0.345974, 0.087312, -0.041766, -0.099402, 0.06416, -0.143105, -0.093283, -0.09805, -0.091608, -0.148663, -0.025794, -0.213882, -0.224503, 0.471751, 0.145854, 0.119423, 0.114732, 0.110264, 0.115222, 0.079045, 0.109183, 0.115056, 0.119122, 0.100887, 0.32036, 0.13902, 0.124858, 0.11968, 0.110919, 0.110317, 0.110538, 0.128461, 0.103805, 0.107418, 0.103934, 0.105293, 0.125192, 0.110682]"
CCOc1ccccc1-c1ccc(N)c(=O)n1C(C)CC,"[-0.372518, 0.118075, -0.261923, 0.237543, -0.240702, -0.064475, -0.142823, -0.100397, -0.083519, 0.154226, -0.231681, -0.160558, 0.132195, -0.702445, 0.408262, -0.690128, -0.118793, 0.169646, -0.384335, -0.134479, -0.318937, 0.117084, 0.117084, 0.117084, 0.067546, 0.067546, 0.131291, 0.109496, 0.107689, 0.110932, 0.137645, 0.14048, 0.344811, 0.344811, 0.062808, 0.115908, 0.115908, 0.115908, 0.077097, 0.077097, 0.10318, 0.10318, 0.10318]"
O=C1[C@@H](C)C[C@H]2[C@@]34c5c(c(O)ccc5C[C@@H]2[N@H+](CC2CC2)CC3)O[C@H]14,"[-0.515542, 0.460112, -0.041062, -0.351179, -0.164178, -0.067424, 0.057067, -0.117771, 0.094129, 0.227712, -0.546574, -0.234061, -0.15311, 0.065532, -0.229075, 0.091333, -0.046179, -0.066637, -0.033787, -0.230806, -0.24197, -0.029699, -0.204401, -0.270775, 0.036172, 0.097861, 0.110219, 0.119966, 0.109227, 0.101125, 0.091661, 0.098182, 0.466601, 0.143942, 0.119085, 0.117817, 0.124773, 0.108603, 0.328453, 0.126512, 0.114277, 0.102485, 0.119008, 0.116838, 0.117561, 0.11522, 0.113215, 0.119499, 0.11211, 0.11731, 0.10062]"
Fc1ccccc1N1CCN(C2=NC=[NH+]C3=NN=CC23)CC1,"[-0.155237, 0.200332, -0.226588, -0.100388, -0.110411, -0.181101, 0.055262, -0.179037, -0.059283, -0.062249, 0.012706, 0.399336, -0.486585, 0.332339, -0.311116, 0.397322, -0.368126, -0.256153, 0.089402, -0.232465, -0.084767, -0.031199, 0.144261, 0.111132, 0.111502, 0.127303, 0.112163, 0.079482, 0.117456, 0.108831, 0.160748, 0.405733, 0.161994, 0.267438, 0.140906, 0.132671, 0.102402, 0.073983]"
Cn1nc(N)c2c(I)cccc12,"[-0.243072, 0.161647, -0.513145, 0.35978, -0.717171, -0.163073, 0.06045, -0.089894, -0.16973, -0.061698, -0.181023, 0.111115, 0.124319, 0.124319, 0.124319, 0.35124, 0.35124, 0.12404, 0.116003, 0.130331]"
O=C([O-])CN1C(=O)C(=c2sc3ncnn3c2=O)c2ccccc21,"[-0.828863, 0.712095, -0.790216, -0.17467, -0.133492, 0.480166, -0.524348, -0.011523, -0.086651, 0.059654, 0.252979, -0.481605, 0.211322, -0.345304, -0.014948, 0.50871, -0.442778, -0.034206, -0.073176, -0.130483, -0.036902, -0.186719, 0.148609, 0.132026, 0.132026, 0.164262, 0.117784, 0.115045, 0.121502, 0.139704]"
O=C1N2C=C(C(=O)C)C[C@H]2CNc2c(OC)cccc21,"[-0.651585, 0.514872, -0.141149, 0.051372, -0.127618, 0.543602, -0.64531, -0.466128, -0.191559, 0.107781, -0.034728, -0.356935, 0.137825, 0.15323, -0.220075, -0.127849, -0.208217, -0.123845, -0.123888, -0.170711, 0.134829, 0.152712, 0.152712, 0.152712, 0.107477, 0.107477, 0.083322, 0.097944, 0.097944, 0.322007, 0.104518, 0.104518, 0.104518, 0.135223, 0.114481, 0.108519]"
OCC(O)Cn1cc[nH+]c1-c1cc(Cl)cc(Br)c1,"[-0.610303, 0.045624, 0.192327, -0.617447, -0.114388, 0.037419, -0.101037, -0.021189, -0.228522, 0.260121, 0.034903, -0.188784, 0.183102, -0.111883, -0.194002, 0.140851, -0.106698, -0.174776, 0.441906, 0.068601, 0.068601, 0.057756, 0.427043, 0.130332, 0.130332, 0.178901, 0.182921, 0.398668, 0.155099, 0.168657, 0.165863]"
CCOC(=O)NC(C(=O)NC1C=C(C(F)(F)F)C=NC1=O)C(C)C,"[-0.364995, 0.132761, -0.332141, 0.74824, -0.701468, -0.489642, 0.008083, 0.546647, -0.623453, -0.415392, 0.045233, 0.001285, -0.224515, 0.773191, -0.251421, -0.251421, -0.251421, 0.244463, -0.497446, 0.567081, -0.523147, 0.0963, -0.370852, -0.370852, 0.118212, 0.118212, 0.118212, 0.066195, 0.066195, 0.345051, 0.101743, 0.349592, 0.17487, 0.175348, 0.135624, 0.06371, 0.111986, 0.111986, 0.111986, 0.111986, 0.111986, 0.111986]"
CC(C)c1cc2cc(N3CC[NH2+]CC3)ccc2[nH]c1=O,"[-0.363506, 0.118777, -0.363506, -0.076345, -0.127986, 0.021353, -0.239264, 0.159301, -0.208252, -0.058158, -0.022587, -0.19381, -0.022587, -0.058158, -0.169157, -0.185757, 0.187094, -0.382696, 0.532916, -0.696061, 0.104482, 0.104482, 0.104482, 0.055338, 0.104482, 0.104482, 0.104482, 0.128674, 0.130807, 0.091027, 0.091027, 0.11459, 0.11459, 0.376787, 0.376787, 0.11459, 0.11459, 0.091027, 0.091027, 0.117521, 0.14027, 0.372843]"
CC(C)C(C)(C#N)NC(=O)CSc1ccccc1C#N,"[-0.365082, 0.054816, -0.365082, 0.257259, -0.425815, 0.281395, -0.480757, -0.472914, 0.641195, -0.675433, -0.305355, -0.088113, 0.046923, -0.125814, -0.054962, -0.085902, -0.09666, 0.001434, 0.32113, -0.516569, 0.11701, 0.11701, 0.11701, 0.078676, 0.11701, 0.11701, 0.11701, 0.146499, 0.146499, 0.146499, 0.367253, 0.162202, 0.162202, 0.143885, 0.127214, 0.127228, 0.144094]"
COc1ccc(Nc2cc[nH]c(=O)c2NC(C)=O)cc1,"[-0.129644, -0.252353, 0.25287, -0.216807, -0.153767, 0.194578, -0.351889, 0.236177, -0.314929, 0.11567, -0.321444, 0.481603, -0.753885, -0.102825, -0.400701, 0.666667, -0.495136, -0.709373, -0.153767, -0.216807, 0.106415, 0.106415, 0.106415, 0.131612, 0.128076, 0.328621, 0.132663, 0.132854, 0.367522, 0.351904, 0.157859, 0.157859, 0.157859, 0.128076, 0.131612]"
s1c2c([n+]3c1N(CC(C)C)C(=O)C(C(C)C)C3=O)cccc2,"[0.157538, -0.02704, 0.15398, -0.161113, 0.261868, -0.141574, -0.076278, 0.105964, -0.373339, -0.36106, 0.548723, -0.416073, -0.306195, 0.142003, -0.374267, -0.375504, 0.573298, -0.382744, -0.162415, -0.068738, -0.083008, -0.104901, 0.113904, 0.122134, 0.058079, 0.119235, 0.1028, 0.107216, 0.108825, 0.112621, 0.115863, 0.223958, 0.060492, 0.114087, 0.113819, 0.106118, 0.107011, 0.111142, 0.113734, 0.149473, 0.12955, 0.129411, 0.151403]"
CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,"[-0.366245, 0.125504, -0.292665, 0.67664, -0.602391, -0.319276, -0.010897, 0.247938, -0.479998, 0.298963, 0.205919, -0.376729, -0.374948, -0.379007, -0.343828, -0.027985, 0.580412, -0.652083, -0.070608, -0.21279, -0.220236, 0.119708, 0.119708, 0.119708, 0.072768, 0.072768, 0.177492, 0.177492, 0.113628, 0.113628, 0.113628, 0.113628, 0.113628, 0.113628, 0.113628, 0.113628, 0.113628, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669]"
Cn1c(=O)c2c(ncn2C2C=CC(O)CO2)n(C)c1=O,"[-0.199352, -0.186925, 0.500808, -0.605117, -0.165521, 0.276566, -0.515933, 0.173569, -0.025356, 0.287288, -0.208819, -0.124447, 0.222658, -0.654239, -0.002928, -0.331378, -0.111572, -0.20112, 0.594869, -0.651368, 0.125206, 0.125206, 0.125206, 0.150672, 0.074131, 0.142718, 0.126728, 0.05481, 0.45945, 0.081831, 0.081831, 0.126844, 0.126844, 0.126844]"
CC1(C)CC([NH2+]C2C3CCOC3C2(C)C)C(C)(C)O1,"[-0.437037, 0.408484, -0.431456, -0.296876, 0.065838, -0.243381, 0.04828, -0.102263, -0.188198, 0.067889, -0.385435, 0.113279, 0.148694, -0.396513, -0.399885, 0.344971, -0.44755, -0.443685, -0.405244, 0.124225, 0.123303, 0.127331, 0.123895, 0.127296, 0.120782, 0.137804, 0.126093, 0.071383, 0.372597, 0.337299, 0.122185, 0.107314, 0.094504, 0.097159, 0.071032, 0.076517, 0.061267, 0.136336, 0.120806, 0.126152, 0.125118, 0.120749, 0.119266, 0.136356, 0.140702, 0.135515, 0.135273, 0.129051, 0.132781]"
COc1cccc2cc(Br)cc(C(=O)[O-])c12,"[-0.120004, -0.267454, 0.215936, -0.219505, -0.06621, -0.170396, 0.104178, -0.200859, 0.125836, -0.145011, -0.182869, -0.042163, 0.70322, -0.790654, -0.834892, -0.061488, 0.099883, 0.099883, 0.099883, 0.142381, 0.1148, 0.120761, 0.137426, 0.137319]"
CCCCS(=O)(=O)NC1=NC[NH+](Cc2ccco2)CN1,"[-0.327356, -0.065543, -0.101427, -0.345227, 1.272553, -0.6127, -0.6127, -0.590655, 0.577936, -0.652049, 0.135506, -0.061845, -0.130198, 0.171899, -0.233358, -0.202822, 0.024856, -0.169911, 0.113276, -0.462813, 0.101788, 0.101788, 0.101788, 0.071353, 0.071353, 0.082356, 0.082356, 0.180056, 0.180056, 0.391677, 0.100811, 0.100811, 0.339169, 0.153683, 0.153683, 0.168352, 0.150293, 0.136458, 0.129685, 0.129685, 0.345376]"
Cc1[nH+]c2sc(C#N)c(N)c2c2c1CCC(C)C2,"[-0.435607, 0.319175, -0.227645, 0.176447, 0.070547, -0.219831, 0.348994, -0.547902, 0.300985, -0.578563, -0.131697, 0.159163, -0.04714, -0.154498, -0.156886, 0.098741, -0.36811, -0.223689, 0.163306, 0.160997, 0.167316, 0.391057, 0.358878, 0.38684, 0.10053, 0.102005, 0.085727, 0.079923, 0.049375, 0.107619, 0.109545, 0.111418, 0.116163, 0.126817]"
CC(=O)NCC(C)OC(=O)c1nn(-c2ccccc2Cl)cc1C,"[-0.489084, 0.661271, -0.75582, -0.401112, -0.045409, 0.226787, -0.411617, -0.276728, 0.605996, -0.625986, -0.045514, -0.374333, 0.180813, 0.065435, -0.143969, -0.087243, -0.067114, -0.149829, 0.089172, -0.103087, -0.14441, 0.083412, -0.356565, 0.155585, 0.152819, 0.166727, 0.353375, 0.100664, 0.094873, 0.062062, 0.131323, 0.129131, 0.129419, 0.148554, 0.121964, 0.12414, 0.145776, 0.174181, 0.124834, 0.124927, 0.12458]"
Cc1ccc(S(=O)(=O)N2CC(C(F)(F)F)C2)cc1,"[-0.386166, 0.201264, -0.153319, -0.067446, -0.136998, 1.1522, -0.642974, -0.642974, -0.337357, -0.010656, -0.216474, 0.771279, -0.258324, -0.258324, -0.258324, -0.010656, -0.067446, -0.153319, 0.129081, 0.129081, 0.129081, 0.132231, 0.129061, 0.101643, 0.101643, 0.15962, 0.101643, 0.101643, 0.129061, 0.132231]"
Nc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1,"[-0.701791, 0.511911, -0.517196, -0.401435, 0.226001, -0.077322, -0.170116, 0.085188, -0.111596, -0.226145, 0.300223, -0.170929, -0.231478, -0.113154, -0.176142, 0.175781, -0.168974, -0.076932, -0.093078, -0.076456, -0.169247, 0.386682, 0.386682, 0.12129, 0.12129, 0.12435, 0.148555, 0.148555, 0.12435, 0.136999, 0.116481, 0.114175, 0.116481, 0.136999]"
COC(=O)c1oc2c(Br)cccc2c1N,"[-0.123235, -0.269003, 0.553504, -0.640075, -0.126649, -0.214516, 0.185318, 0.006387, -0.092956, -0.118997, -0.104936, -0.092251, -0.089401, 0.245985, -0.583968, 0.110055, 0.110055, 0.110055, 0.136276, 0.123017, 0.132897, 0.37122, 0.37122]"
CCNc1ncccc1S(=O)(=O)Nc1nncs1,"[-0.358754, 0.083706, -0.374637, 0.412489, -0.429808, 0.164559, -0.200495, 0.006215, -0.307293, 1.211393, -0.588552, -0.588552, -0.516547, 0.348142, -0.398491, -0.25838, -0.018594, 0.060306, 0.109292, 0.109292, 0.109292, 0.066067, 0.066067, 0.327782, 0.10139, 0.136498, 0.135945, 0.406174, 0.185491]"
c1ccc(C[NH+]2CC[NH2+]C(c3cscn3)C2)cc1,"[-0.09578, -0.094129, -0.149573, 0.060848, -0.107031, 0.005734, -0.082913, -0.026064, -0.198028, 0.070906, 0.154636, -0.254976, 0.121973, 0.009965, -0.370117, -0.113208, -0.149573, -0.094129, 0.109657, 0.110514, 0.129431, 0.142796, 0.142796, 0.329003, 0.138766, 0.138766, 0.138512, 0.138512, 0.359772, 0.359772, 0.145695, 0.204513, 0.16995, 0.156531, 0.156531, 0.129431, 0.110514]"
COc1cccc(COC(C)C(=O)N2c3ccnn3C(C)CC2C)c1,"[-0.12951, -0.251822, 0.269197, -0.254676, -0.057985, -0.198557, 0.099224, 0.020334, -0.291508, 0.101248, -0.383407, 0.473573, -0.571985, -0.21866, 0.233415, -0.331435, 0.007377, -0.418816, 0.066433, 0.160051, -0.380599, -0.246393, 0.169135, -0.392055, -0.27658, 0.105751, 0.105751, 0.105751, 0.127359, 0.106116, 0.11302, 0.072026, 0.072026, 0.076527, 0.132147, 0.132147, 0.132147, 0.154431, 0.132345, 0.06227, 0.121448, 0.121448, 0.121448, 0.115922, 0.115922, 0.07915, 0.124561, 0.124561, 0.124561, 0.125164]"
CC1(C(=O)n2cnc3ccccc23)CC1(Cl)Cl,"[-0.364849, 0.00757, 0.536876, -0.535951, -0.154389, 0.193192, -0.474599, 0.151217, -0.1518, -0.101319, -0.092672, -0.165912, 0.100985, -0.33213, 0.219367, -0.121304, -0.121304, 0.136972, 0.136972, 0.136972, 0.154311, 0.132193, 0.113796, 0.117479, 0.130878, 0.173725, 0.173725]"
O=C(NCC1CC[NH+](Cc2ccsc2)C1)c1onc2ccccc12,"[-0.67193, 0.526128, -0.371471, -0.020478, 0.003461, -0.174949, -0.0288, 0.002716, -0.079334, 0.057854, -0.177945, -0.197491, 0.108294, -0.24436, -0.072891, 0.050421, -0.007714, -0.30708, 0.181055, -0.153653, -0.062074, -0.082349, -0.101926, -0.031948, 0.350288, 0.080124, 0.080124, 0.081237, 0.100362, 0.100362, 0.10973, 0.10973, 0.330687, 0.129526, 0.129526, 0.145487, 0.169685, 0.181176, 0.123983, 0.123983, 0.13954, 0.126434, 0.12366, 0.120817]"
O=C(OCc1nonc1C(=O)N)c1c(OC(=O)C)cccc1,"[-0.563267, 0.609999, -0.267994, 0.007413, 0.175066, -0.235492, 0.080977, -0.170975, -0.008693, 0.616906, -0.652529, -0.674162, -0.176864, 0.265264, -0.31833, 0.736885, -0.609177, -0.513405, -0.202624, -0.035582, -0.108423, -0.058479, 0.125463, 0.125463, 0.402481, 0.402481, 0.175028, 0.175028, 0.175028, 0.156693, 0.124581, 0.124478, 0.116767]"
COCCNC(=O)C1CC2(CO1)CN(C(=O)N(C)C)c1ccccc12,"[-0.1305, -0.309028, 0.03315, -0.006618, -0.380541, 0.514408, -0.689071, 0.085826, -0.227636, 0.094851, 0.014929, -0.324051, -0.056549, -0.198818, 0.599364, -0.685153, -0.169854, -0.216164, -0.216164, 0.146108, -0.183892, -0.090169, -0.120621, -0.122095, -0.036808, 0.094464, 0.094464, 0.094464, 0.069401, 0.069401, 0.083036, 0.083036, 0.337971, 0.081579, 0.11063, 0.11063, 0.077991, 0.077991, 0.094122, 0.094122, 0.108002, 0.108002, 0.108002, 0.108002, 0.108002, 0.108002, 0.119124, 0.11177, 0.107634, 0.115254]"
C[NH+](C)C(c1ccccn1)C1CCC(CNC(=O)C2CC2)CC1,"[-0.241139, 0.053813, -0.241139, 0.002915, 0.212033, -0.179749, -0.029871, -0.152875, 0.097273, -0.373903, -0.020227, -0.160039, -0.15532, 0.002611, -0.002791, -0.403867, 0.585208, -0.718134, -0.155328, -0.214165, -0.214165, -0.15532, -0.160039, 0.141741, 0.141741, 0.141741, 0.328083, 0.141741, 0.141741, 0.141741, 0.111353, 0.138776, 0.125137, 0.127798, 0.091969, 0.075415, 0.078822, 0.078822, 0.080543, 0.080543, 0.062601, 0.072202, 0.072202, 0.336508, 0.123658, 0.117653, 0.117653, 0.117653, 0.117653, 0.080543, 0.080543, 0.078822, 0.078822]"
CCC1(CC)C(O)N=C(Br)C(C#N)C1(C#N)C#N,"[-0.327092, -0.131466, 0.02912, -0.131466, -0.327092, 0.320723, -0.606742, -0.391318, 0.268568, -0.059802, -0.126513, 0.306258, -0.423828, 0.043816, 0.274935, -0.385193, 0.274935, -0.385193, 0.108427, 0.108427, 0.108427, 0.093751, 0.093751, 0.093751, 0.093751, 0.108427, 0.108427, 0.108427, 0.069213, 0.451211, 0.231356]"
CCOC1CC(NS(C)(=O)=O)C12CCCCC2,"[-0.359831, 0.111624, -0.288122, 0.148863, -0.27762, 0.139392, -0.582071, 1.339748, -0.567548, -0.706186, -0.677192, 0.037866, -0.170712, -0.107509, -0.124042, -0.122802, -0.169315, 0.109066, 0.107737, 0.112569, 0.039967, 0.0467, 0.036146, 0.111415, 0.098459, 0.059014, 0.348003, 0.208629, 0.216024, 0.218606, 0.076024, 0.0624, 0.062414, 0.063316, 0.067136, 0.060694, 0.060395, 0.064011, 0.075013, 0.07172]"
[NH3+]CC(n1nc2n(c1=O)CCCC2)C(F)(F)F,"[-0.43343, 0.029918, -0.11497, -0.045438, -0.425697, 0.325291, -0.168407, 0.54854, -0.657083, -0.002572, -0.152168, -0.113132, -0.212537, 0.731867, -0.241631, -0.241631, -0.241631, 0.400818, 0.400818, 0.400818, 0.122036, 0.122036, 0.173144, 0.091146, 0.091146, 0.095184, 0.095184, 0.087651, 0.087651, 0.12354, 0.12354]"
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-],"[-0.456484, 0.153597, -0.236435, 0.129676, -0.218192, -0.01129, -0.135841, -0.146716, -0.100721, 0.24391, -0.207838, -0.20614, 0.228809, -0.62768, -0.011775, -0.356248, 0.604842, -0.592714, -0.356196, -0.124896, -0.182992, 0.721961, -0.856785, -0.796218, 0.140454, 0.140454, 0.09772, 0.09772, 0.093423, 0.093423, 0.065711, 0.069448, 0.069448, 0.077258, 0.077258, 0.084599, 0.104038, 0.104038, 0.099514, 0.099514, 0.049392, 0.439165, 0.119982, 0.119982, 0.119982, 0.094105, 0.085742]"
CN1CCC(C(=O)[O-])c2cccc(C(F)(F)F)c21,"[-0.230325, -0.18943, -0.017623, -0.156976, -0.145628, 0.7177, -0.816759, -0.848082, 0.028449, -0.120208, -0.095202, -0.096539, -0.2191, 0.785015, -0.269798, -0.261053, -0.261539, 0.147118, 0.09937, 0.09937, 0.09937, 0.068881, 0.068881, 0.087818, 0.087818, 0.089721, 0.111745, 0.116004, 0.121001]"
O=C1N2c3c(ccc(OC)c3)O[C@H](/C=C/C)[C@H]2[C@H](OCOC)[C@@H]1C,"[-0.615077, 0.534213, -0.182816, 0.113342, 0.150798, -0.17381, -0.231334, 0.251602, -0.253122, -0.124004, -0.293609, -0.301578, 0.155786, -0.212809, -0.01804, -0.331918, 0.010017, 0.138107, -0.348724, 0.217117, -0.314005, -0.127756, -0.120042, -0.327582, 0.141067, 0.128293, 0.104147, 0.104147, 0.104147, 0.139968, 0.077012, 0.121253, 0.102673, 0.116688, 0.116688, 0.116688, 0.090887, 0.072578, 0.056994, 0.056994, 0.099631, 0.099631, 0.099631, 0.11415, 0.113992, 0.113992, 0.113992]"
[NH3+]Cc1c(Cl)cccc1-n1ncc2ccccc12,"[-0.432779, 0.018941, -0.064349, 0.111236, -0.103503, -0.173264, -0.049891, -0.179766, 0.126227, 0.057825, -0.301565, -0.029721, -0.022927, -0.11219, -0.119728, -0.079083, -0.176009, 0.104938, 0.389429, 0.389429, 0.389429, 0.110741, 0.110741, 0.143306, 0.128946, 0.137803, 0.147409, 0.122863, 0.111629, 0.114293, 0.129591]"
Cn1nccc1C1[NH2+]CCCC1NC(=O)OC(C)(C)C,"[-0.268018, 0.212151, -0.426254, 0.005557, -0.273538, 0.036631, 0.061949, -0.206242, -0.005981, -0.149086, -0.187144, 0.131938, -0.512982, 0.764837, -0.658017, -0.385914, 0.45757, -0.433201, -0.433201, -0.433201, 0.139001, 0.139001, 0.139001, 0.133019, 0.178414, 0.127226, 0.360208, 0.360208, 0.113141, 0.113141, 0.098022, 0.098022, 0.090028, 0.090028, 0.070395, 0.324345, 0.125438, 0.125438, 0.125438, 0.125438, 0.125438, 0.125438, 0.125438, 0.125438, 0.125438]"
CC1(CCC(=O)[O-])OCCc2c1sc1ccccc21,"[-0.433699, 0.326162, -0.192622, -0.272357, 0.752388, -0.876144, -0.82012, -0.345948, 0.073684, -0.190524, 0.00652, -0.103204, -0.013804, 0.00955, -0.140948, -0.101389, -0.11332, -0.137273, 0.011603, 0.129337, 0.129337, 0.129337, 0.085332, 0.085332, 0.109303, 0.109303, 0.065898, 0.065898, 0.098531, 0.098531, 0.123658, 0.109189, 0.108256, 0.114201]"
[NH3+]CC1C(c2ccccc2Br)C12CCCC2,"[-0.441719, 0.049341, -0.1479, -0.151975, 0.052845, -0.118177, -0.101102, -0.086777, -0.148774, 0.059342, -0.129814, 0.117669, -0.16742, -0.115069, -0.115069, -0.16742, 0.38928, 0.38928, 0.38928, 0.098427, 0.098427, 0.10247, 0.108978, 0.116809, 0.112738, 0.117706, 0.125438, 0.074024, 0.074024, 0.066771, 0.066771, 0.066771, 0.066771, 0.074024, 0.074024]"
COC(=O)c1c(C(F)(F)F)cnc(Cl)c1Cl,"[-0.131574, -0.236476, 0.578006, -0.538898, -0.031524, -0.178142, 0.772071, -0.241526, -0.241526, -0.241526, 0.131221, -0.352808, 0.260964, -0.073277, 0.038995, -0.029751, 0.124354, 0.124354, 0.124354, 0.142708]"
Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1,"[-0.427674, 0.45315, -0.370062, 0.38616, -0.425513, -0.345847, 1.158624, -0.585433, -0.585433, -0.191765, -0.040589, -0.232505, 0.357836, -0.626692, -0.232505, -0.040589, 0.675883, -0.677589, -0.616734, 0.149447, 0.149447, 0.149447, 0.166869, 0.153587, 0.153587, 0.153587, 0.124088, 0.146544, 0.375021, 0.375021, 0.146544, 0.124088]"
CC(=O)C1CC(C(=O)NCc2cc[nH+]c(N3CCCCC3)c2)C1(C)C,"[-0.483383, 0.591812, -0.605661, -0.170041, -0.173534, -0.17477, 0.577021, -0.666643, -0.412588, -0.026163, 0.175832, -0.239695, 0.124355, -0.247817, 0.35492, -0.148611, -0.043568, -0.154706, -0.121243, -0.154706, -0.043568, -0.301413, 0.2403, -0.392545, -0.392545, 0.156822, 0.156822, 0.156822, 0.104348, 0.090188, 0.090188, 0.116994, 0.351027, 0.116944, 0.116944, 0.151176, 0.154275, 0.35462, 0.102143, 0.102143, 0.086835, 0.086835, 0.074681, 0.074681, 0.086835, 0.086835, 0.102143, 0.102143, 0.174404, 0.115352, 0.115352, 0.115352, 0.115352, 0.115352, 0.115352]"
N#CC1(Nc2ccccc2Cl)C(=O)Nc2ccccc21,"[-0.44324, 0.281878, 0.102527, -0.409252, 0.182551, -0.198518, -0.079143, -0.117977, -0.145853, 0.045866, -0.113815, 0.539197, -0.566299, -0.379942, 0.20301, -0.190145, -0.069249, -0.119354, -0.093858, -0.085674, 0.277419, 0.12566, 0.113776, 0.114683, 0.132002, 0.401295, 0.140916, 0.113627, 0.114001, 0.123911]"
OC1(C(F)(F)F)CSc2nc3ccccc3n21,"[-0.579038, 0.309116, 0.670418, -0.228515, -0.228515, -0.228515, -0.271422, 0.000674, 0.27874, -0.555706, 0.165967, -0.165443, -0.116461, -0.100127, -0.176324, 0.118077, -0.194216, 0.472697, 0.178364, 0.178364, 0.127642, 0.110704, 0.109399, 0.124121]"
O=C([O-])C1CC(O)(c2cccc(C(F)(F)F)c2)C[NH2+]1,"[-0.780339, 0.676277, -0.799484, 0.029744, -0.281367, 0.313079, -0.623353, 0.010824, -0.1132, -0.076476, -0.098006, -0.129384, 0.769269, -0.258448, -0.258448, -0.258448, -0.123378, -0.092837, -0.190538, 0.115786, 0.121854, 0.121854, 0.442165, 0.128492, 0.120741, 0.128686, 0.124535, 0.130632, 0.130632, 0.359567, 0.359567]"
Cc1nc(C(NS(=O)(=O)Cc2ccon2)c2ccccc2)n[nH]1,"[-0.433103, 0.428208, -0.581896, 0.28472, 0.069584, -0.565161, 1.264238, -0.64312, -0.64312, -0.39054, 0.255796, -0.279816, 0.07609, -0.031949, -0.330983, 0.0571, -0.137965, -0.090996, -0.10318, -0.090996, -0.137965, -0.411389, -0.162497, 0.152346, 0.152346, 0.152346, 0.085018, 0.35184, 0.217673, 0.217673, 0.169642, 0.168938, 0.110447, 0.111386, 0.108929, 0.111386, 0.110447, 0.378525]"
O=C1C2=C(OC(C)(C)C1)[C@@]13[C@@H](OC(C)(C)[C@@H]1C3)[C@H](O)C2,"[-0.626406, 0.497171, -0.224641, 0.265893, -0.262461, 0.404732, -0.43263, -0.43263, -0.366744, -0.027131, 0.100352, -0.402632, 0.386605, -0.429147, -0.429147, -0.127208, -0.250379, 0.207204, -0.649291, -0.185925, 0.131298, 0.131298, 0.131298, 0.131298, 0.131298, 0.131298, 0.141336, 0.141336, 0.059866, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.12885, 0.136276, 0.136276, 0.050989, 0.443923, 0.096349, 0.096349]"
Brc1c(C(P([O-])([O-])=O)(F)F)cc2c(c1)cccc2,"[-0.189767, 0.110922, -0.017844, 0.243236, 1.187522, -0.850223, -0.876196, -0.877261, -0.226703, -0.224365, -0.109427, 0.071301, 0.090664, -0.25274, -0.172699, -0.133536, -0.150063, -0.128046, 0.135466, 0.079274, 0.068242, 0.05786, 0.061921, 0.102461]"
Cn1cnnc1NC(=O)c1cccc(OCC(F)F)n1,"[-0.242185, -0.003976, 0.087583, -0.37685, -0.438896, 0.424598, -0.406722, 0.555445, -0.599279, 0.118252, -0.16095, 0.003533, -0.243904, 0.423159, -0.273971, -0.077331, 0.438512, -0.236475, -0.236475, -0.438124, 0.144775, 0.144775, 0.144775, 0.183315, 0.314647, 0.135276, 0.137842, 0.169768, 0.12213, 0.12213, 0.064624]"
ClC1=C2[C@H]([C@H](O)[C@](O)(C)C1=O)COC(/C=C/[C@@H]([C@@H](O)C)C)=C2,"[-0.113211, -0.074829, 0.121494, -0.114363, 0.157711, -0.597659, 0.232607, -0.616632, -0.419564, 0.350684, -0.562925, 0.042496, -0.223545, 0.334062, -0.226046, -0.025258, 0.001067, 0.292131, -0.659315, -0.420289, -0.353204, -0.338428, 0.112032, 0.057678, 0.426964, 0.434321, 0.134683, 0.134683, 0.134683, 0.092332, 0.092332, 0.134173, 0.104669, 0.068938, 0.024908, 0.433737, 0.12098, 0.12098, 0.12098, 0.107574, 0.107574, 0.107574, 0.141218]"
CS(=O)(=O)Nc1cccc(OC2CC2)c1C#N,"[-0.576496, 1.332221, -0.645421, -0.645421, -0.535423, 0.287197, -0.250836, -0.001789, -0.269755, 0.274505, -0.257088, 0.164154, -0.268136, -0.268136, -0.198038, 0.351827, -0.538358, 0.226492, 0.226492, 0.226492, 0.36413, 0.134989, 0.122143, 0.143828, 0.084288, 0.129035, 0.129035, 0.129035, 0.129035]"
N#CCCn1nnc(-c2ccc(Br)cc2)n1,"[-0.546303, 0.398452, -0.20595, -0.072692, 0.277011, -0.147973, -0.3169, 0.269089, 0.011326, -0.085489, -0.13696, 0.122326, -0.136531, -0.13696, -0.085489, -0.355154, 0.169255, 0.169255, 0.143506, 0.143506, 0.121505, 0.139833, 0.139833, 0.121505]"
s1/c(=N\C)n(C)c2c1C(=O)c1c(cccc1)C2=O,"[0.03079, 0.259469, -0.421306, -0.155112, -0.000138, -0.208016, 0.068155, -0.183758, 0.430301, -0.548778, -0.036895, -0.066339, -0.074072, -0.075633, -0.061523, -0.087317, 0.408477, -0.445444, 0.100538, 0.100538, 0.100538, 0.124535, 0.124535, 0.124535, 0.120513, 0.125295, 0.125295, 0.120818]"
NC(=[NH2+])c1cc(Cl)ccc1Sc1ccc(F)c(F)c1,"[-0.605599, 0.560275, -0.615435, -0.06037, -0.169274, 0.157204, -0.127795, -0.135231, -0.102427, 0.039507, -0.10598, 0.077092, -0.120589, -0.190603, 0.181894, -0.136272, 0.191292, -0.134743, -0.238976, 0.408627, 0.408627, 0.404386, 0.404386, 0.16066, 0.151997, 0.131926, 0.134048, 0.165115, 0.166258]"
O=C1N(c2ccc(OC)cc2)CC(C)(C)[C@@H]1CC(=O)NC,"[-0.645323, 0.515089, -0.150612, 0.153032, -0.156724, -0.213791, 0.251366, -0.252118, -0.128133, -0.213791, -0.156724, -0.087828, 0.200759, -0.388248, -0.388248, -0.138707, -0.275355, 0.595233, -0.721277, -0.370134, -0.173106, 0.126542, 0.132594, 0.105573, 0.105573, 0.105573, 0.132594, 0.126542, 0.091892, 0.091892, 0.115452, 0.115452, 0.115452, 0.115452, 0.115452, 0.115452, 0.105651, 0.123132, 0.123132, 0.360407, 0.106943, 0.106943, 0.106943]"
ClC(=[NH+]OC(=O)Nc1c(OC(F)(F)F)cccc1)CC,"[0.055577, 0.370063, -0.072015, -0.149192, 0.698688, -0.581017, -0.397705, 0.150139, 0.195716, -0.373759, 0.963627, -0.250698, -0.250262, -0.248128, -0.223941, -0.067603, -0.08957, -0.175456, -0.207148, -0.307513, 0.378584, 0.387855, 0.151127, 0.118179, 0.11833, 0.108547, 0.155991, 0.173726, 0.121376, 0.13469, 0.111791]"
COc1ccccc1CCC(=O)c1ccccc1C#N,"[-0.132171, -0.216574, 0.204796, -0.244163, -0.082407, -0.144316, -0.141011, -0.002875, -0.135407, -0.265044, 0.493995, -0.513351, -0.045782, -0.108641, -0.057924, -0.070638, -0.095643, 0.01887, 0.323996, -0.515351, 0.10436, 0.10436, 0.10436, 0.123911, 0.107817, 0.104582, 0.112734, 0.084221, 0.084221, 0.131583, 0.131583, 0.140548, 0.127901, 0.126317, 0.141144]"
Cc1cc(C)c2c(N3CCCC(C#N)C3)ncnc2n1,"[-0.413281, 0.38918, -0.284243, 0.217252, -0.393057, -0.201915, 0.3787, -0.098313, -0.030901, -0.154074, -0.152085, -0.034615, 0.358897, -0.539562, -0.052248, -0.511816, 0.311939, -0.607845, 0.41017, -0.561199, 0.136991, 0.136991, 0.136991, 0.14587, 0.136761, 0.136761, 0.136761, 0.093039, 0.093039, 0.095283, 0.095283, 0.095988, 0.095988, 0.143183, 0.098726, 0.098726, 0.092634]"
O=C1N(C)C(N)=N[C@@]1(C[C@H]1C[NH2+]CCC1)CCC1CCCCC1,"[-0.591139, 0.484549, -0.177405, -0.194813, 0.530223, -0.707163, -0.676114, 0.179047, -0.211437, 0.009645, -0.039786, -0.186141, -0.001044, -0.157369, -0.166261, -0.180533, -0.175115, 0.042926, -0.15646, -0.122866, -0.121807, -0.117024, -0.157799, 0.121785, 0.123846, 0.121903, 0.387794, 0.383361, 0.099866, 0.083234, 0.071133, 0.105436, 0.10853, 0.362862, 0.368035, 0.095913, 0.101843, 0.089676, 0.097262, 0.07954, 0.077002, 0.090729, 0.08739, 0.072679, 0.072762, 0.04626, 0.069361, 0.068528, 0.059707, 0.060439, 0.061996, 0.062026, 0.062413, 0.063638, 0.066066, 0.070872]"
O=C(c1nc2ccccc2nc1[O-])C(O)c1ccco1,"[-0.484375, 0.41715, 0.016511, -0.364913, 0.140536, -0.154265, -0.109847, -0.068199, -0.185289, 0.220612, -0.607374, 0.48348, -0.694113, 0.077191, -0.610773, 0.153323, -0.235013, -0.201124, 0.024828, -0.182961, 0.118854, 0.113351, 0.113351, 0.119618, 0.089871, 0.366179, 0.161484, 0.149489, 0.132416]"
COc1ccc2c(C)cc(=O)oc2c1I,"[-0.125379, -0.210361, 0.280824, -0.235753, -0.058541, -0.104848, 0.254457, -0.392436, -0.382417, 0.64957, -0.659878, -0.266975, 0.252594, -0.187659, -0.037102, 0.112985, 0.112985, 0.112985, 0.148413, 0.13101, 0.143923, 0.143923, 0.143923, 0.173758]"
COC(=O)c1c(C=Cc2cc(=O)[nH]c(=O)[nH]2)cccc1OC,"[-0.130475, -0.238283, 0.627656, -0.617358, -0.246141, 0.121639, -0.062385, -0.203207, 0.344163, -0.43494, 0.633731, -0.688304, -0.480164, 0.733942, -0.715057, -0.428041, -0.188908, -0.030347, -0.244534, 0.272547, -0.221704, -0.129768, 0.115744, 0.115744, 0.115744, 0.13047, 0.160484, 0.165464, 0.400164, 0.405888, 0.124266, 0.120354, 0.139788, 0.110609, 0.110609, 0.110609]"
CSc1nc2sc3c(c2c(=O)n1C(C)C(=O)[O-])CCC(C)C3,"[-0.342856, -0.053512, 0.325599, -0.471642, 0.190509, 0.010825, -0.006863, 0.043657, -0.204569, 0.522152, -0.612765, -0.161451, 0.03123, -0.366672, 0.666091, -0.789914, -0.798481, -0.150155, -0.157685, 0.090324, -0.36602, -0.187662, 0.147386, 0.147386, 0.147386, 0.107722, 0.11723, 0.11723, 0.11723, 0.086023, 0.086023, 0.078546, 0.078546, 0.051446, 0.104546, 0.104546, 0.104546, 0.097034, 0.097034]"
Clc1ccc(CSC2=NC[NH+](CCc3ccccc3)CN2)cc1,"[-0.150948, 0.155702, -0.162897, -0.119732, 0.095866, -0.172572, -0.115687, 0.353756, -0.529418, 0.120153, -0.065218, -0.038414, -0.199219, 0.110123, -0.165279, -0.092973, -0.110484, -0.096164, -0.15916, 0.113916, -0.419121, -0.119264, -0.162671, 0.13675, 0.128221, 0.110791, 0.119393, 0.116986, 0.111047, 0.345713, 0.10771, 0.118988, 0.101402, 0.108043, 0.11744, 0.104393, 0.104793, 0.104933, 0.112766, 0.131751, 0.119264, 0.36593, 0.12358, 0.139811]"
Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)[O-],"[-0.382935, 0.273498, -0.430505, 0.129947, 0.071059, -0.139524, -0.084829, -0.068298, -0.150286, 0.07778, -0.089216, -0.0073, 0.412724, -0.224174, -0.224174, -0.229028, 0.708392, -0.813783, -0.816667, 0.13245, 0.13245, 0.13245, 0.135925, 0.122451, 0.123511, 0.142254, 0.065829]"
CC1Cc2nc(N)nn2CC1c1cccc(C[NH3+])c1,"[-0.359432, 0.060798, -0.24877, 0.324943, -0.676485, 0.557013, -0.742329, -0.576558, 0.116029, -0.077385, -0.069662, 0.09234, -0.144607, -0.085687, -0.154877, 0.06344, 0.005319, -0.425158, -0.205858, 0.109482, 0.109482, 0.109482, 0.06217, 0.123047, 0.123047, 0.384884, 0.384884, 0.098328, 0.098328, 0.081756, 0.113898, 0.112756, 0.116221, 0.108063, 0.108063, 0.391364, 0.391364, 0.391364, 0.128947]"
Nc1c(NCC[NH+]2CCCCC2)c2ccccc2oc1=O,"[-0.683674, -0.07589, 0.199383, -0.266217, -0.023942, -0.089534, -0.012886, -0.032202, -0.156444, -0.125239, -0.156444, -0.032202, -0.093558, -0.092444, -0.118269, -0.055467, -0.207232, 0.259591, -0.287128, 0.519675, -0.702164, 0.332863, 0.332863, 0.307563, 0.107997, 0.107997, 0.124943, 0.124943, 0.339973, 0.112585, 0.112585, 0.094271, 0.094271, 0.076625, 0.076625, 0.094271, 0.094271, 0.112585, 0.112585, 0.088306, 0.116019, 0.119719, 0.148432]"
CC(=O)c1ncc(CCCNC(=O)OC(C)(C)C)cc1O,"[-0.481681, 0.559581, -0.565736, -0.01817, -0.403748, 0.011045, 0.109511, -0.169233, -0.14481, 0.042577, -0.477404, 0.749122, -0.735096, -0.35715, 0.453776, -0.425203, -0.436665, -0.43697, -0.249254, 0.290132, -0.503959, 0.149208, 0.16619, 0.167156, 0.102654, 0.094865, 0.094852, 0.088575, 0.082136, 0.073065, 0.060979, 0.353738, 0.122945, 0.125571, 0.123606, 0.124839, 0.130275, 0.120968, 0.131294, 0.122257, 0.125358, 0.16296, 0.465845]"
Cn1nc(C(C)(C)C)c2c1CCc1c-2n[nH]c1C(=O)[O-],"[-0.253236, 0.174554, -0.475994, 0.132101, 0.23326, -0.37748, -0.37748, -0.37748, -0.173841, 0.101901, -0.168291, -0.117219, -0.05359, 0.131468, -0.333704, -0.12335, -0.042447, 0.677517, -0.795349, -0.826331, 0.128285, 0.128285, 0.128285, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.101437, 0.101437, 0.087708, 0.087708, 0.342472]"
COc1cc(OC)c(-c2cc(C#N)c(C3CC3)o2)c(OC)c1,"[-0.126056, -0.231945, 0.333558, -0.419404, 0.290789, -0.211904, -0.128389, -0.267842, 0.227688, -0.270247, -0.108897, 0.366499, -0.555291, 0.232025, -0.0882, -0.214104, -0.215326, -0.182392, 0.282769, -0.206199, -0.128602, -0.41315, 0.111571, 0.107792, 0.107299, 0.14213, 0.112664, 0.107789, 0.10637, 0.175499, 0.114185, 0.121445, 0.120424, 0.118691, 0.120127, 0.105253, 0.104664, 0.112306, 0.14641]"
CCCCc1c(O)[nH]c2c(cnn2-c2ccccc2)c1=O,"[-0.327168, -0.079443, -0.122394, -0.104194, -0.255891, 0.460056, -0.487217, -0.387857, 0.269829, -0.237025, 0.026196, -0.381035, 0.057527, 0.148393, -0.172822, -0.076995, -0.104455, -0.076995, -0.172822, 0.415582, -0.685867, 0.09541, 0.09541, 0.09541, 0.060992, 0.060992, 0.069239, 0.069239, 0.07278, 0.07278, 0.473151, 0.3693, 0.143127, 0.133962, 0.117871, 0.113099, 0.117871, 0.133962]"
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCC(C)CC1,"[-0.428317, 0.425671, -0.487666, 0.305113, 0.144877, -0.294318, 0.275294, -0.395485, -0.153108, 0.557964, -0.558826, -0.428065, 1.191203, -0.649725, -0.649725, -0.315681, -0.002409, -0.176642, 0.090909, -0.365363, -0.176642, -0.002409, 0.148802, 0.148802, 0.148802, 0.228719, 0.143688, 0.143688, 0.143688, 0.069358, 0.069358, 0.088476, 0.088476, 0.044897, 0.103643, 0.103643, 0.103643, 0.088476, 0.088476, 0.069358, 0.069358]"
CC(C)(C)OC(=O)Nc1nc(Br)cs1,"[-0.434197, 0.455575, -0.434197, -0.434197, -0.358012, 0.758654, -0.611705, -0.45924, 0.368123, -0.512948, 0.228085, -0.106907, -0.300401, 0.072329, 0.128901, 0.128901, 0.128901, 0.128901, 0.128901, 0.128901, 0.128901, 0.128901, 0.128901, 0.40478, 0.204146]"
CCOC(=O)c1c(N(C)S(=O)(=O)c2ccc(C)cc2)n[nH]c1N,"[-0.375155, 0.127863, -0.3071, 0.632798, -0.610262, -0.410278, 0.310132, -0.286141, -0.202259, 1.166631, -0.639463, -0.639463, -0.140922, -0.065528, -0.150143, 0.201138, -0.390891, -0.150143, -0.065528, -0.449963, -0.193672, 0.429406, -0.678467, 0.118077, 0.118077, 0.118077, 0.06631, 0.06631, 0.116383, 0.116383, 0.116383, 0.133813, 0.133177, 0.131234, 0.131234, 0.131234, 0.133177, 0.133813, 0.376831, 0.373449, 0.373449]"
CCOC(=O)c1c(NC(C)=O)sc(C(C)O)c1-c1ccccc1,"[-0.354807, 0.119048, -0.249934, 0.605952, -0.612153, -0.250078, 0.18457, -0.384086, 0.688179, -0.49812, -0.670692, 0.039197, -0.095757, 0.301815, -0.414199, -0.650697, 0.005937, 0.084764, -0.139018, -0.090649, -0.105773, -0.090649, -0.139018, 0.111868, 0.111868, 0.111868, 0.068344, 0.068344, 0.330846, 0.169738, 0.169738, 0.169738, 0.040183, 0.124694, 0.124694, 0.124694, 0.454493, 0.111958, 0.103697, 0.103752, 0.103697, 0.111958]"
O=C(NCCOC)[C@]1(Cc2ccccc2)N(C(=O)C)[C@H](C)C=C1,"[-0.636856, 0.511028, -0.395839, -0.003641, 0.03086, -0.311512, -0.130322, 0.143037, -0.25393, 0.118842, -0.151136, -0.099454, -0.117493, -0.099454, -0.151136, -0.246556, 0.606019, -0.674454, -0.483865, 0.18557, -0.387359, -0.132318, -0.18546, 0.342709, 0.080882, 0.080882, 0.072109, 0.072109, 0.093695, 0.093695, 0.093695, 0.110182, 0.110182, 0.108551, 0.104626, 0.105302, 0.104626, 0.108551, 0.155665, 0.155665, 0.155665, 0.060428, 0.120116, 0.120116, 0.120116, 0.139885, 0.155977]"
[NH3+]Cc1nnn(CC(O)CO)c1-c1cccnc1,"[-0.438973, 0.004403, 0.063528, -0.323909, -0.192936, 0.155692, -0.152982, 0.196598, -0.606485, 0.050063, -0.64023, 0.019545, -0.005266, -0.077418, -0.128901, 0.110303, -0.401792, 0.071073, 0.398343, 0.398343, 0.398343, 0.129517, 0.129517, 0.131742, 0.131742, 0.074883, 0.402772, 0.079486, 0.079486, 0.448878, 0.150765, 0.135606, 0.097011, 0.111254]"
COc1ccc(N2C(=O)c3ccccc3N(C)C2c2ccccn2)cc1,"[-0.13215, -0.247335, 0.262821, -0.217954, -0.135953, 0.140293, -0.242037, 0.525491, -0.656298, -0.170594, -0.066223, -0.144584, -0.047496, -0.211016, 0.184476, -0.165076, -0.220677, 0.132414, 0.170146, -0.174775, -0.023117, -0.14705, 0.095468, -0.365728, -0.135953, -0.217954, 0.10704, 0.10704, 0.10704, 0.134186, 0.133225, 0.107256, 0.109198, 0.109658, 0.124687, 0.115277, 0.115277, 0.115277, 0.085852, 0.134766, 0.117441, 0.12685, 0.093376, 0.133225, 0.134186]"
CCOC(=O)C1CC[NH+](Cc2ccc(F)s2)CC1,"[-0.365251, 0.12664, -0.298219, 0.62784, -0.620316, -0.124286, -0.162308, -0.032797, -0.010555, -0.084826, -0.020468, -0.129203, -0.263017, 0.214489, -0.111727, 0.007447, -0.032797, -0.162308, 0.119011, 0.119011, 0.119011, 0.070984, 0.070984, 0.116491, 0.102615, 0.102615, 0.120169, 0.120169, 0.315854, 0.147542, 0.147542, 0.153592, 0.170506, 0.120169, 0.120169, 0.102615, 0.102615]"
Cc1c(CO)cnn1-c1cccc(C(F)(F)F)c1,"[-0.388518, 0.147314, -0.11004, 0.128073, -0.614276, -0.033604, -0.424193, 0.093832, 0.16088, -0.152325, -0.063997, -0.094904, -0.11239, 0.766473, -0.255301, -0.255301, -0.255301, -0.164861, 0.138381, 0.138381, 0.138381, 0.0564, 0.0564, 0.437437, 0.127126, 0.142581, 0.127115, 0.127684, 0.138552]"
[S+](O)(c1nc2ncccc2cc1)c1sc(N)nc1,"[0.662823, -0.485713, 0.131732, -0.421002, 0.353873, -0.463173, 0.166827, -0.127373, -0.057198, 0.014989, -0.036146, -0.143173, -0.277405, 0.047616, 0.432897, -0.60374, -0.497896, 0.100993, 0.504446, 0.108123, 0.146353, 0.140803, 0.161068, 0.154436, 0.420169, 0.414857, 0.150814]"
O=C(OCC)Cc1cc(OC)c2c(c1)C=CC(C)(C)O2,"[-0.62521, 0.671587, -0.313837, 0.128705, -0.366612, -0.335167, 0.116807, -0.296242, 0.155387, -0.237244, -0.125738, 0.123062, 0.002495, -0.222871, -0.129321, -0.192667, 0.399334, -0.428762, -0.428762, -0.284929, 0.068042, 0.068042, 0.118509, 0.118509, 0.118509, 0.150095, 0.150095, 0.137641, 0.107332, 0.107332, 0.107332, 0.123706, 0.120419, 0.132207, 0.127035, 0.127035, 0.127035, 0.127035, 0.127035, 0.127035]"
O=C1N(CCCOC)[C@H](c2ccccc2)C(C(=O)c2occc2)=C1O,"[-0.625671, 0.43268, -0.161605, -0.0079, -0.189082, 0.072767, -0.317131, -0.132843, 0.06813, 0.056317, -0.140947, -0.08991, -0.101628, -0.08991, -0.140947, -0.214642, 0.412585, -0.563018, 0.061357, -0.167514, 0.078606, -0.201844, -0.145458, 0.205685, -0.420428, 0.087583, 0.087583, 0.092061, 0.092061, 0.059935, 0.059935, 0.092737, 0.092737, 0.092737, 0.101453, 0.110544, 0.108119, 0.104657, 0.108119, 0.110544, 0.142829, 0.158967, 0.159069, 0.46068]"
O=C1CCOc2cc(Br)cc(Br)c21,"[-0.557561, 0.511669, -0.306829, 0.084625, -0.245957, 0.307659, -0.271176, 0.17683, -0.095739, -0.23467, 0.1577, -0.090143, -0.225849, 0.14631, 0.14631, 0.086458, 0.086458, 0.169946, 0.153963]"
COCc1c(C(=O)[O-])nnn1C(C)C(=O)Nc1ccccc1C,"[-0.13971, -0.241568, -0.005977, 0.069846, -0.042095, 0.701242, -0.814454, -0.791336, -0.320282, -0.177735, 0.115327, 0.01895, -0.371448, 0.552607, -0.668645, -0.413097, 0.145103, -0.17091, -0.09749, -0.095342, -0.148515, 0.089475, -0.372285, 0.095098, 0.095098, 0.095098, 0.10013, 0.10013, 0.111692, 0.130938, 0.130938, 0.130938, 0.373252, 0.128147, 0.108072, 0.107169, 0.116029, 0.118537, 0.118537, 0.118537]"
P([O-])([O-])(=O)OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O,"[1.54181, -1.006834, -1.020355, -0.965153, -0.454884, -0.002747, 0.408652, -0.602538, -0.335272, 0.130668, 0.061316, -0.472568, 1.566003, -1.04311, -1.048538, -1.040116, 0.122743, -0.539853, 0.070025, -0.592552, 0.031573, 0.017955, 0.37574, 0.04591, 0.01649, 0.032621, 0.019782, 0.30329, 0.031542, 0.348402]"
Nc1nc(S(=O)(=O)Cc2ccccc2)nn1Cc1ccc(F)cc1,"[-0.684843, 0.499612, -0.584101, 0.129394, 1.128983, -0.644708, -0.644708, -0.361791, 0.117529, -0.14552, -0.093208, -0.094098, -0.093208, -0.14552, -0.357909, 0.066794, -0.083668, 0.037354, -0.11099, -0.226344, 0.298888, -0.170018, -0.226344, -0.11099, 0.378707, 0.378707, 0.18217, 0.18217, 0.120211, 0.111809, 0.111493, 0.111809, 0.120211, 0.122814, 0.122814, 0.128068, 0.150184, 0.150184, 0.128068]"
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccs1,"[-0.363147, 0.121915, -0.290627, 0.625307, -0.595707, -0.207452, 0.34022, -0.419562, -0.465802, 0.339802, -0.420069, -0.201881, 0.619849, -0.592152, -0.287639, 0.126327, -0.363677, 0.115729, -0.047456, -0.146702, -0.112042, -0.188021, 0.100875, 0.119391, 0.119391, 0.119391, 0.074846, 0.074846, 0.142891, 0.142891, 0.142891, 0.142891, 0.142891, 0.142891, 0.074846, 0.074846, 0.119391, 0.119391, 0.119391, 0.142461, 0.130161, 0.166221]"
Cc1cc(=O)n(C[C@]2(O)C[C@@H]3CC[C@H](C2)[NH2+]3)nc1-c1ccccc1,"[-0.374055, 0.167972, -0.281017, 0.482966, -0.678569, 0.070845, -0.170261, 0.342016, -0.604464, -0.271955, 0.178404, -0.184981, -0.182521, 0.176748, -0.289616, -0.257735, -0.241813, 0.11561, 0.032964, -0.129927, -0.092127, -0.096051, -0.092524, -0.132661, 0.137223, 0.137223, 0.137223, 0.170126, 0.124481, 0.124481, 0.374605, 0.114622, 0.114622, 0.088544, 0.097482, 0.097482, 0.097482, 0.097482, 0.088544, 0.114622, 0.114622, 0.358534, 0.358534, 0.116602, 0.111166, 0.109278, 0.111166, 0.116602]"
C[NH2+]C(C[NH+]1CCN(S(C)(=O)=O)CC1)C(N)=O,"[-0.213393, -0.16357, -0.014261, -0.134621, 0.001538, -0.078602, -0.043007, -0.330754, 1.279691, -0.565939, -0.666936, -0.666936, -0.043007, -0.078602, 0.606868, -0.670915, -0.656793, 0.145297, 0.145297, 0.145297, 0.363412, 0.363412, 0.134701, 0.165412, 0.165412, 0.313401, 0.150889, 0.150889, 0.106703, 0.106703, 0.220133, 0.220133, 0.220133, 0.106703, 0.106703, 0.150889, 0.150889, 0.403415, 0.403415]"
C#CC[NH+](CC#C)Cc1cccc(OC)c1OC(F)F,"[-0.341214, -0.007226, -0.034316, -0.000227, -0.034316, -0.007226, -0.341214, -0.079155, -0.027856, -0.158129, -0.080294, -0.209073, 0.155831, -0.189623, -0.137253, 0.120492, -0.314857, 0.601845, -0.236298, -0.236298, 0.282614, 0.159516, 0.159516, 0.317675, 0.159516, 0.159516, 0.282614, 0.133091, 0.133091, 0.11845, 0.113539, 0.133567, 0.108254, 0.108254, 0.108254, 0.078948]"
CN1CCN(Cc2nc(C(C)(C)[NH3+])no2)C(=O)C1=O,"[-0.221909, -0.046618, -0.070287, -0.068946, -0.113305, -0.138947, 0.420248, -0.494339, 0.274271, 0.335374, -0.429142, -0.429142, -0.500699, -0.283995, -0.080298, 0.414718, -0.60588, 0.399776, -0.63624, 0.123992, 0.123992, 0.123992, 0.112213, 0.112213, 0.1189, 0.1189, 0.167605, 0.167605, 0.145394, 0.145394, 0.145394, 0.145394, 0.145394, 0.145394, 0.411194, 0.411194, 0.411194]"
COc1cc(C(O)C(C)CC#N)cc(OC)c1OC,"[-0.129233, -0.214607, 0.18622, -0.298476, 0.070147, 0.194024, -0.623846, 0.035173, -0.36813, -0.218108, 0.405398, -0.579731, -0.298476, 0.18622, -0.214607, -0.129233, 0.008623, -0.236878, -0.136463, 0.104955, 0.104955, 0.104955, 0.124947, 0.047388, 0.434789, 0.07206, 0.114164, 0.114164, 0.114164, 0.145697, 0.145697, 0.124947, 0.104955, 0.104955, 0.104955, 0.098079, 0.098079, 0.098079]"
Cc1c(N)ccc2c1N(C)S(=O)(=O)C21CCCC1,"[-0.350135, -0.04608, 0.248742, -0.696509, -0.262256, -0.099288, -0.104277, 0.091945, -0.253482, -0.192855, 1.149707, -0.628362, -0.640973, 0.005246, -0.16022, -0.111539, -0.114623, -0.161324, 0.122552, 0.128536, 0.113456, 0.355042, 0.334727, 0.128095, 0.111624, 0.110616, 0.119968, 0.122091, 0.09417, 0.091312, 0.075521, 0.076905, 0.069693, 0.083725, 0.092461, 0.09579]"
CCC(NS(=O)(=O)c1ccc(C)cc1)n1nnc2ccccc12,"[-0.319854, -0.141575, 0.254756, -0.604387, 1.20845, -0.635759, -0.635759, -0.152431, -0.06891, -0.143267, 0.19575, -0.384256, -0.143267, -0.06891, 0.015901, -0.126308, -0.360542, 0.126099, -0.13682, -0.098197, -0.071665, -0.165264, 0.075842, 0.108813, 0.108813, 0.108813, 0.098441, 0.098441, 0.096619, 0.373701, 0.12768, 0.128121, 0.126005, 0.126005, 0.126005, 0.128121, 0.12768, 0.132557, 0.113363, 0.113235, 0.137964]"
Cc1sc(=[N+]2CCCCC2)sc1SCC(=O)[O-],"[-0.367721, 0.102239, 0.099972, 0.099248, 0.003348, -0.040496, -0.147881, -0.128662, -0.147881, -0.040496, 0.107663, -0.081252, -0.011319, -0.296802, 0.735943, -0.841457, -0.786375, 0.148659, 0.148659, 0.148659, 0.11695, 0.11695, 0.09431, 0.09431, 0.082131, 0.082131, 0.09431, 0.09431, 0.11695, 0.11695, 0.143326, 0.143326]"
Fc1nc(C(=O)N)ccc1-c1oc2c(cc(OC)cc2)c1,"[-0.149485, 0.437367, -0.482171, 0.137888, 0.599006, -0.714158, -0.673451, -0.166438, -0.033551, -0.113833, 0.206831, -0.210951, 0.182413, 0.036785, -0.256313, 0.246276, -0.255791, -0.130056, -0.221878, -0.171813, -0.279531, 0.397381, 0.397381, 0.157003, 0.14337, 0.144737, 0.105768, 0.105768, 0.105768, 0.13387, 0.145661, 0.176144]"
CC(O)(c1ccccc1)c1nc(-c2ccccc2)nn1-c1ccccn1,"[-0.426668, 0.303792, -0.574583, 0.01551, -0.137242, -0.090947, -0.106567, -0.095908, -0.125719, 0.227937, -0.511986, 0.314386, 0.015296, -0.118843, -0.091287, -0.093875, -0.095649, -0.116496, -0.429489, 0.060426, 0.305782, -0.178634, -0.01358, -0.143767, 0.117708, -0.45067, 0.129322, 0.136232, 0.140097, 0.434845, 0.111067, 0.108056, 0.106798, 0.109456, 0.107296, 0.111363, 0.110186, 0.110803, 0.113716, 0.10885, 0.134022, 0.130833, 0.132905, 0.105226]"
s1c2c(cc1)OCC(=O)N2CCOc1ccc(CC([O-])=O)cc1,"[0.074516, -0.045658, 0.142521, -0.203461, -0.200162, -0.229618, -0.077386, 0.523196, -0.636116, -0.122891, -0.040586, 0.046333, -0.272961, 0.2554, -0.219921, -0.139518, 0.099493, -0.319548, 0.751844, -0.851776, -0.84019, -0.122103, -0.242025, 0.15572, 0.170121, 0.1336, 0.120284, 0.110709, 0.105748, 0.083201, 0.085371, 0.126993, 0.114182, 0.114931, 0.110933, 0.10917, 0.129655]"
Clc1ccc(C(OC2CC[NH2+]CC2)c2ccccn2)cc1,"[-0.154965, 0.152402, -0.157835, -0.111085, 0.043654, 0.083299, -0.325145, 0.20309, -0.227488, 0.006766, -0.190953, 0.006766, -0.227488, 0.197754, -0.170617, -0.026431, -0.1523, 0.110274, -0.44475, -0.111085, -0.157835, 0.135233, 0.120347, 0.070466, 0.053824, 0.107894, 0.107894, 0.104734, 0.104734, 0.349508, 0.349508, 0.104734, 0.104734, 0.107894, 0.107894, 0.125791, 0.124044, 0.128374, 0.09078, 0.120347, 0.135233]"
O=S(=O)(CC(F)(F)F)N1CCC2(CC[NH2+]CC2)C1,"[-0.624258, 1.21882, -0.624258, -0.565572, 0.844204, -0.257605, -0.257605, -0.257605, -0.308337, -0.009389, -0.210529, 0.14011, -0.223196, 0.008011, -0.199822, 0.008011, -0.223196, -0.075846, 0.253964, 0.253964, 0.087629, 0.087629, 0.094833, 0.094833, 0.100653, 0.100653, 0.102756, 0.102756, 0.37252, 0.37252, 0.102756, 0.102756, 0.100653, 0.100653, 0.093268, 0.093268]"
O=C(NCc1cc(-c2nc(NC(=[NH+]CCCC)N)oc2)ccc1)C,"[-0.719746, 0.653441, -0.418912, -0.006084, 0.076559, -0.191931, 0.052099, 0.125137, -0.547115, 0.541859, -0.479772, 0.633118, -0.399336, 0.030762, -0.153345, -0.073398, -0.324503, -0.660965, -0.187678, -0.055294, -0.131929, -0.085444, -0.151565, -0.487974, 0.351555, 0.083164, 0.086707, 0.130652, 0.409197, 0.375216, 0.074805, 0.091913, 0.087567, 0.081109, 0.067093, 0.066433, 0.098982, 0.098244, 0.098188, 0.394118, 0.40685, 0.169875, 0.104662, 0.112363, 0.111915, 0.158984, 0.155744, 0.146681]"
Nc1nc(Cl)c(Br)c(N2CCOCC2)n1,"[-0.662612, 0.645207, -0.543203, 0.328053, -0.094245, -0.171802, -0.045391, 0.379004, -0.265306, -0.065517, 0.043928, -0.34531, 0.043928, -0.065517, -0.582018, 0.393674, 0.393674, 0.079944, 0.079944, 0.07342, 0.07342, 0.07342, 0.07342, 0.079944, 0.079944]"
CS(=O)(=O)c1cccc2c1C(C(=O)[O-])C[NH2+]C2,"[-0.557601, 1.210988, -0.67901, -0.67901, -0.162345, -0.098468, -0.080517, -0.107777, 0.030111, 0.071877, -0.196261, 0.703785, -0.788097, -0.81969, -0.006035, -0.177085, -0.045798, 0.212705, 0.212705, 0.212705, 0.139212, 0.12914, 0.12902, 0.111676, 0.11445, 0.11445, 0.370698, 0.370698, 0.131736, 0.131736]"
C=CC[N@H+]1CCN(C(C)C)C(=O)[C@]12CCN(c1cnccn1)C2,"[-0.287438, -0.069827, -0.054997, -0.052769, -0.077887, -0.053376, -0.175168, 0.220185, -0.394352, -0.394352, 0.424537, -0.575505, 0.104478, -0.22109, -0.001466, -0.190836, 0.316142, -0.013287, -0.346715, -0.002429, 0.066152, -0.409443, -0.117308, 0.147415, 0.147415, 0.113403, 0.132253, 0.132253, 0.335233, 0.144685, 0.144685, 0.111783, 0.111783, 0.058227, 0.121334, 0.121334, 0.121334, 0.121334, 0.121334, 0.121334, 0.126589, 0.126589, 0.080246, 0.080246, 0.12308, 0.102624, 0.105059, 0.127587, 0.127587]"
CC(CO)[NH+]1Cc2cccc(NC(=O)Cc3ccc(F)c(F)c3)c2C1,"[-0.40714, 0.101552, 0.065855, -0.607094, 0.009948, -0.090498, 0.056841, -0.15202, -0.079901, -0.197727, 0.187477, -0.431186, 0.626693, -0.673008, -0.32185, 0.136759, -0.147129, -0.20308, 0.169668, -0.141711, 0.181283, -0.141202, -0.260054, -0.049052, -0.069611, 0.135698, 0.135698, 0.135698, 0.099792, 0.074904, 0.074904, 0.429423, 0.336643, 0.136711, 0.136711, 0.125873, 0.115907, 0.139095, 0.361877, 0.142818, 0.142818, 0.125405, 0.152387, 0.156222, 0.138802, 0.138802]"
O=C(NCc1cccnc1)N1CC2CC(F)C(O)C2C1,"[-0.727865, 0.643941, -0.456309, 0.005333, 0.038165, -0.077548, -0.13948, 0.101909, -0.428129, 0.056093, -0.254599, -0.051659, 0.009656, -0.250946, 0.21339, -0.228334, 0.17127, -0.644537, -0.102795, -0.040331, 0.332773, 0.084661, 0.073034, 0.127119, 0.130539, 0.093104, 0.100347, 0.076583, 0.091622, 0.073765, 0.098277, 0.108781, 0.042475, 0.046442, 0.441071, 0.087692, 0.074821, 0.079671]"
S=C(NC(=O)c1ccc(CC)cc1)c1c(O)cccc1,"[-0.462044, 0.348513, -0.362907, 0.592131, -0.561618, -0.084558, -0.097787, -0.150448, 0.127488, -0.122994, -0.318088, -0.150448, -0.097787, -0.148593, 0.30659, -0.537909, -0.221591, -0.065447, -0.132028, -0.097888, 0.35043, 0.122813, 0.121487, 0.083214, 0.083214, 0.10289, 0.10289, 0.10289, 0.121487, 0.122813, 0.439284, 0.136948, 0.113344, 0.110174, 0.123535]"
[O-]C(=O)c1nnn([C@]2(C(=O)N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-0.809798, 0.696933, -0.811736, -0.012077, -0.297023, -0.119043, 0.082773, 0.162384, 0.540073, -0.605071, -0.630567, -0.333919, 0.090477, 0.073213, -0.574182, 0.120254, -0.621727, 0.128658, -0.624506, 0.105406, -0.586638, -0.061066, 0.357724, 0.410719, 0.062713, 0.087712, 0.064203, 0.458635, 0.063167, 0.388441, 0.064095, 0.440749, 0.104488, 0.413355, 0.17118]"
Nc1ccccc1-n1c(N)nc2cc3c(cc12)OCCO3,"[-0.681858, 0.242471, -0.222403, -0.076052, -0.150035, -0.146379, 0.045819, -0.169465, 0.530788, -0.712766, -0.701584, 0.165009, -0.28808, 0.13243, 0.13683, -0.28659, 0.093388, -0.280075, 0.016834, 0.022617, -0.279389, 0.349981, 0.349981, 0.126581, 0.110037, 0.107017, 0.128808, 0.382584, 0.382584, 0.151236, 0.149039, 0.09266, 0.09266, 0.09266, 0.09266]"
Oc1ccccc1NC=Cc1nnnn1-c1ccccc1,"[-0.516903, 0.246593, -0.242802, -0.091982, -0.134547, -0.179228, 0.086915, -0.268866, 0.160754, -0.383321, 0.31539, -0.424572, -0.146912, -0.205939, 0.045495, 0.143044, -0.166686, -0.077316, -0.09547, -0.077316, -0.166686, 0.45987, 0.141965, 0.108519, 0.108374, 0.130987, 0.356464, 0.106299, 0.148399, 0.135628, 0.117301, 0.113629, 0.117301, 0.135628]"
Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,"[-0.401958, 0.281936, -0.461761, 0.201801, -0.148056, 0.055687, 0.733177, -0.23552, -0.23552, -0.23552, -0.145152, 0.283811, -0.357879, 0.394114, -0.531304, -0.32941, 0.223808, -0.373059, -0.231286, 0.440961, -0.547458, -0.253104, 0.052266, 0.148743, 0.148743, 0.148743, 0.177342, 0.471298, 0.159916, 0.124965, 0.124965, 0.124965, 0.189746]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1Cc1ccc(C#N)cc1,"[-0.411334, 0.353726, -0.455932, 0.294485, -0.23537, 0.370947, -0.544961, 0.304632, -0.399171, -0.403148, 0.095223, 0.187865, -0.007771, -0.088549, -0.194554, 0.133228, -0.140443, -0.092587, 0.022579, 0.326961, -0.527098, -0.091962, -0.140325, 0.152811, 0.142751, 0.139983, 0.150607, 0.151273, 0.14938, 0.122906, 0.117705, 0.128437, 0.134443, 0.139691, 0.113569]"
S1CCN(c2nc(C3CC3)nc(NC3CC3)c2OC)CC1,"[-0.192856, -0.15313, -0.024067, -0.116253, 0.285847, -0.592973, 0.425452, -0.096642, -0.214721, -0.213971, -0.603763, 0.324727, -0.373713, 0.135518, -0.265937, -0.267145, -0.063143, -0.204073, -0.143445, -0.005142, -0.161976, 0.102645, 0.111107, 0.08426, 0.099234, 0.09804, 0.109669, 0.118301, 0.106399, 0.118497, 0.327603, 0.080016, 0.126879, 0.117676, 0.115251, 0.121567, 0.095321, 0.112481, 0.096924, 0.072475, 0.067392, 0.139809, 0.099861]"
Brc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](C#N)[C@@H](OC(=O)C)C2)c1,"[-0.064935, -0.145708, 0.579778, -0.63542, -0.462822, 0.666845, -0.646461, -0.178543, 0.307667, -0.305153, 0.096809, 0.289862, -0.446579, 0.177113, -0.320805, 0.720859, -0.608769, -0.511003, -0.29348, 0.075241, 0.422358, 0.082995, 0.152978, 0.102949, 0.174293, 0.159938, 0.18069, 0.149361, 0.149235, 0.130708]"
Cc1ccc2nc(NCC3CC3)n3c(C)nnc3c2c1,"[-0.376209, 0.155513, -0.129467, -0.172857, 0.225074, -0.555346, 0.511028, -0.398003, 0.016515, -0.030902, -0.233406, -0.242342, -0.183958, 0.388128, -0.441721, -0.39429, -0.391496, 0.293191, -0.075927, -0.16584, 0.121699, 0.121699, 0.121699, 0.117162, 0.124314, 0.288703, 0.075074, 0.075074, 0.090582, 0.114642, 0.114642, 0.114642, 0.114642, 0.163599, 0.163599, 0.163599, 0.116941]"
CC1=CC(CO)C(C(C)C)CC1Cc1nnc(-c2cncn2C)o1,"[-0.373529, 0.092999, -0.219006, -0.027397, 0.106189, -0.635764, -0.030528, 0.092269, -0.361793, -0.361793, -0.189776, 0.014981, -0.263086, 0.420839, -0.386228, -0.349894, 0.339841, -0.039691, -0.012924, -0.499792, 0.113453, 0.086088, -0.234611, -0.221121, 0.117006, 0.117006, 0.117006, 0.089405, 0.064966, 0.047318, 0.047318, 0.433211, 0.057557, 0.037978, 0.10244, 0.10244, 0.10244, 0.10244, 0.10244, 0.10244, 0.082672, 0.082672, 0.064778, 0.138329, 0.138329, 0.144091, 0.156352, 0.12988, 0.12988, 0.12988]"
COC(=O)C(CO)NCc1cccc(C)c1Cl,"[-0.125945, -0.257447, 0.595922, -0.59691, -0.023521, 0.08935, -0.621038, -0.472272, -0.010927, 0.024032, -0.142157, -0.098756, -0.15485, 0.10718, -0.373406, 0.037035, -0.120675, 0.122832, 0.112343, 0.112722, 0.097501, 0.060295, 0.065553, 0.445138, 0.273352, 0.059993, 0.077239, 0.119852, 0.110235, 0.118732, 0.126225, 0.121003, 0.121369]"
S1(=O)(=O)OC[C@@H](Cc2ccccc2)[C@H](CC=C)N1,"[1.350071, -0.630417, -0.630417, -0.34978, 0.050913, -0.07752, -0.20228, 0.106475, -0.158674, -0.093481, -0.118016, -0.093481, -0.158674, 0.165092, -0.178234, -0.024282, -0.364841, -0.603042, 0.089944, 0.089944, 0.084711, 0.096739, 0.096739, 0.112198, 0.104418, 0.106374, 0.104418, 0.112198, 0.047303, 0.103836, 0.103836, 0.102561, 0.138882, 0.138882, 0.377606]"
COc1cc2c(cc1N)C(C)(C)S(=O)(=O)N(C1CC1)C2,"[-0.133281, -0.213711, 0.154485, -0.271531, 0.013627, -0.009614, -0.241847, 0.18642, -0.710428, 0.072771, -0.378238, -0.386762, 1.135667, -0.665767, -0.631183, -0.312284, 0.10303, -0.246254, -0.250117, -0.043045, 0.106408, 0.106408, 0.106408, 0.13144, 0.13007, 0.343944, 0.343944, 0.133043, 0.133043, 0.133043, 0.133043, 0.133043, 0.133043, 0.072022, 0.126412, 0.126412, 0.126412, 0.126412, 0.091758, 0.091758]"
O=C(N)[C@@H]1C(=O)c2c(cccc2)[C@H]1c1ccccc1,"[-0.69543, 0.658797, -0.678972, -0.267855, 0.467492, -0.526323, -0.103697, 0.080916, -0.143718, -0.050625, -0.105031, -0.072118, -0.055345, 0.080586, -0.153885, -0.091698, -0.113274, -0.094375, -0.150855, 0.373844, 0.373844, 0.171743, 0.124905, 0.116908, 0.115579, 0.113948, 0.093645, 0.106626, 0.105941, 0.10586, 0.105941, 0.106626]"
[NH3+]C1(c2nnnn2-c2ccc(Br)cc2)CCCCC1,"[-0.494633, 0.244023, 0.193542, -0.316749, -0.111902, -0.151708, 0.07587, 0.124099, -0.131273, -0.116473, 0.119699, -0.124159, -0.12282, -0.139695, -0.235038, -0.10874, -0.138249, -0.119032, -0.22177, 0.408099, 0.408099, 0.408099, 0.1575, 0.148983, 0.148983, 0.1575, 0.114402, 0.114402, 0.080776, 0.080776, 0.078517, 0.078517, 0.080776, 0.080776, 0.114402, 0.114402]"
NC(=O)CC1=CN=C2C=CC(OCc3ccccc3)=CC12,"[-0.701473, 0.677441, -0.743903, -0.307456, 0.06912, -0.052765, -0.484635, 0.274917, -0.175191, -0.127595, 0.230843, -0.276719, 0.027464, 0.055494, -0.145984, -0.095573, -0.101579, -0.095573, -0.145984, -0.281665, -0.069799, 0.395211, 0.395211, 0.138206, 0.138206, 0.118744, 0.137205, 0.140878, 0.079141, 0.079141, 0.115915, 0.108457, 0.107838, 0.108457, 0.115915, 0.133828, 0.158259]"
COC(=O)c1ccc(-n2cnc(C(F)(F)F)n2)nc1,"[-0.130214, -0.236143, 0.600793, -0.604299, -0.124384, -0.000574, -0.206178, 0.324752, 0.11352, 0.147861, -0.426805, 0.127172, 0.745024, -0.236531, -0.236531, -0.236531, -0.315397, -0.415938, 0.137699, 0.116046, 0.116046, 0.116046, 0.145367, 0.178682, 0.186764, 0.113751]"
COc1ccc(Br)cc1CC(C)(C)O,"[-0.13818, -0.220069, 0.202231, -0.222176, -0.130677, 0.092932, -0.163355, -0.197232, 0.044799, -0.241876, 0.451702, -0.437974, -0.437974, -0.692949, 0.108663, 0.108663, 0.108663, 0.135826, 0.130061, 0.124723, 0.093727, 0.093727, 0.123858, 0.123858, 0.123858, 0.123858, 0.123858, 0.123858, 0.443597]"
O=C1c2occ(CO)c2[C@@H](O)[C@@]2(C)[C@H]1C[C@H](O)C[C@@H]2C,"[-0.562167, 0.421705, 0.011254, -0.140228, 0.02755, -0.045271, 0.114531, -0.62804, -0.061675, 0.183237, -0.56018, 0.069484, -0.392658, -0.127927, -0.223914, 0.26795, -0.673517, -0.244257, 0.040431, -0.361132, 0.144109, 0.066327, 0.066327, 0.44166, 0.073968, 0.410512, 0.122356, 0.122356, 0.122356, 0.105265, 0.091511, 0.091511, 0.048264, 0.434709, 0.091471, 0.091471, 0.052806, 0.102614, 0.102614, 0.102614]"
CCc1cnc(NC(=O)OCC(Cl)(Cl)Cl)s1,"[-0.322568, -0.096401, 0.003492, -0.031081, -0.493501, 0.34134, -0.445091, 0.746544, -0.613931, -0.283806, -0.057582, 0.308763, -0.113907, -0.121189, -0.115493, -0.011469, 0.104124, 0.102193, 0.106199, 0.096726, 0.090615, 0.128388, 0.402015, 0.137685, 0.137937]"
S(=O)(=O)(Oc1c2[nH]ncc2ccc1)C(F)(F)F,"[1.036978, -0.46505, -0.46505, -0.32235, 0.213642, 0.059585, -0.127104, -0.323345, -0.050452, -0.008458, -0.140057, -0.087364, -0.23304, 0.587651, -0.188874, -0.188874, -0.188874, 0.352693, 0.145376, 0.125494, 0.116829, 0.150643]"
O=C(N=[NH+]N(C)C)[C@H]1[C@H]2c3c(cccc3)[C@H](c3c2cccc3)[C@@H]1C,"[-0.492076, 0.552189, -0.276932, 0.128544, 0.266211, -0.323887, -0.30657, -0.163097, -0.056555, 0.024672, 0.033277, -0.151048, -0.105954, -0.112798, -0.146084, -0.077301, 0.038264, 0.033086, -0.146825, -0.110187, -0.110009, -0.14853, 0.045573, -0.362191, 0.371735, 0.164443, 0.165192, 0.181558, 0.177542, 0.170989, 0.152363, 0.136085, 0.092541, 0.113396, 0.104012, 0.105624, 0.11277, 0.094932, 0.111893, 0.105345, 0.105708, 0.1127, 0.058413, 0.108093, 0.109298, 0.113599]"
Cc1c(S(=O)(=O)N(C)C(C)CO)cnn1-c1ccc(F)cc1,"[-0.409863, 0.249819, -0.319165, 1.187912, -0.648765, -0.663004, -0.299694, -0.215531, 0.131904, -0.391717, 0.081939, -0.628652, 0.046187, -0.35523, 0.101739, 0.112655, -0.130696, -0.215011, 0.302928, -0.164355, -0.212406, -0.12934, 0.146246, 0.155359, 0.152728, 0.135722, 0.103618, 0.114218, 0.075093, 0.118143, 0.118107, 0.121624, 0.070644, 0.055093, 0.439541, 0.148603, 0.150096, 0.160098, 0.161014, 0.142399]"
Clc1cc(C#C)c2c(c1)C=C(C([O-])=O)C(C(F)(F)F)O2,"[-0.141918, 0.135654, -0.17109, 0.031522, -0.017058, -0.355679, 0.192075, 0.002711, -0.174996, -0.080345, -0.121206, 0.690714, -0.796565, -0.824941, -0.00031, 0.718785, -0.250344, -0.236129, -0.241908, -0.223488, 0.150493, 0.27915, 0.159361, 0.139205, 0.136307]"
Cc1cccc(-c2cc3[nH]c4c(c(=O)n3n2)SCC4)c1,"[-0.373319, 0.163471, -0.163372, -0.08837, -0.137654, 0.0429, 0.193083, -0.375402, 0.294779, -0.299942, 0.279265, -0.257373, 0.497299, -0.642631, 0.006013, -0.42958, -0.089175, -0.109028, -0.179855, -0.195544, 0.119268, 0.118807, 0.119107, 0.112626, 0.110225, 0.100966, 0.184658, 0.39264, 0.10989, 0.116501, 0.126881, 0.131768, 0.121098]"
CC1CCCC(C)[NH+]1COc1ccc(C(=O)[O-])cc1,"[-0.394336, 0.165305, -0.185092, -0.119888, -0.187474, 0.166826, -0.391656, -0.109426, 0.127399, -0.266393, 0.261167, -0.21334, -0.092239, -0.08788, 0.713091, -0.831471, -0.829082, -0.093139, -0.234661, 0.130757, 0.131865, 0.117577, 0.101805, 0.100649, 0.093173, 0.072213, 0.080567, 0.102508, 0.089411, 0.095965, 0.130447, 0.132718, 0.126826, 0.322769, 0.121306, 0.121841, 0.140591, 0.11479, 0.120305, 0.154205]"
O=C([O-])CC1N=C(COc2ccc(Cl)cc2)OC1=O,"[-0.840547, 0.747067, -0.81811, -0.313132, 0.064537, -0.522992, 0.442844, -0.047372, -0.251131, 0.255581, -0.206033, -0.13688, 0.127012, -0.164025, -0.13688, -0.206033, -0.314407, 0.605223, -0.507683, 0.137034, 0.137034, 0.131409, 0.128766, 0.128766, 0.144776, 0.135201, 0.135201, 0.144776]"
Cc1nn(-c2ccccc2)c(N)c1SCC1CCCO1,"[-0.383572, 0.257214, -0.518259, 0.023176, 0.154966, -0.168576, -0.079238, -0.108332, -0.078834, -0.173104, 0.332442, -0.676279, -0.260385, -0.116938, -0.226125, 0.232324, -0.188692, -0.152083, 0.074098, -0.385241, 0.127971, 0.134457, 0.132617, 0.12794, 0.113144, 0.111243, 0.114028, 0.125597, 0.368679, 0.36649, 0.108292, 0.110258, 0.03967, 0.091336, 0.08484, 0.082226, 0.089073, 0.048469, 0.065108]"
c1ccc(-c2nnn(C[NH+]3CCCC3c3cccs3)n2)cc1,"[-0.08214, -0.091967, -0.109194, 0.010148, 0.273382, -0.301422, -0.116178, 0.236732, -0.016863, -0.060285, -0.036855, -0.126064, -0.173642, 0.104271, -0.072468, -0.143446, -0.114392, -0.175143, 0.068016, -0.3303, -0.109194, -0.091967, 0.113418, 0.115482, 0.113131, 0.1715, 0.1715, 0.322064, 0.121157, 0.121157, 0.092837, 0.092837, 0.103627, 0.103627, 0.143653, 0.144966, 0.130944, 0.168457, 0.113131, 0.115482]"
[NH3+]CC([NH+]1CC[NH+](C2CCCC2)CC1)C(F)(F)F,"[-0.437103, -0.027659, -0.13695, -0.012781, -0.090546, -0.074538, -0.048689, 0.121909, -0.182556, -0.107755, -0.107755, -0.182556, -0.074538, -0.090546, 0.732583, -0.231052, -0.231052, -0.231052, 0.408305, 0.408305, 0.408305, 0.155957, 0.155957, 0.1909, 0.333902, 0.163559, 0.163559, 0.153385, 0.153385, 0.33292, 0.104782, 0.091887, 0.091887, 0.069494, 0.069494, 0.069494, 0.069494, 0.091887, 0.091887, 0.153385, 0.153385, 0.163559, 0.163559]"
Cc1n[nH]c2[nH]c3c(c(=O)c12)c(=O)n(C)c(=O)n3C,"[-0.386494, 0.276711, -0.408638, -0.165543, 0.331835, -0.345495, 0.369948, -0.382626, 0.486176, -0.628603, -0.300973, 0.554545, -0.609004, -0.184288, -0.202452, 0.60431, -0.629177, -0.136978, -0.231134, 0.135059, 0.135059, 0.135059, 0.384229, 0.396468, 0.125293, 0.125293, 0.125293, 0.142042, 0.142042, 0.142042]"
CC1Oc2cc(Cl)c(Br)c(Cl)c2NC1=O,"[-0.383296, 0.117083, -0.239672, 0.201734, -0.258526, 0.126988, -0.099033, -0.032619, -0.077711, 0.036795, -0.055471, 0.073824, -0.374963, 0.556621, -0.619226, 0.129621, 0.129621, 0.129621, 0.104724, 0.176814, 0.357072]"
CC(Cc1ccc(Cl)cc1)N(C)S(N)(=O)=O,"[-0.393047, 0.183959, -0.231577, 0.107118, -0.128081, -0.163434, 0.147462, -0.159353, -0.163434, -0.128081, -0.349945, -0.202936, 1.339981, -0.846325, -0.665465, -0.665465, 0.120532, 0.120532, 0.120532, 0.057866, 0.098312, 0.098312, 0.121365, 0.134315, 0.134315, 0.121365, 0.116143, 0.116143, 0.116143, 0.421375, 0.421375]"
CCC(C)Oc1cccc(-c2cc(C[NH2+]C)c(=O)[nH]n2)c1,"[-0.323234, -0.157064, 0.248564, -0.400494, -0.313396, 0.279249, -0.233185, -0.058203, -0.178901, 0.049904, 0.169684, -0.134492, -0.030871, -0.03946, -0.128784, -0.203402, 0.479262, -0.64659, -0.164909, -0.23313, -0.259879, 0.104179, 0.104179, 0.104179, 0.084665, 0.084665, 0.044885, 0.121107, 0.121107, 0.121107, 0.124836, 0.115292, 0.11762, 0.162551, 0.137988, 0.137988, 0.342197, 0.342197, 0.134974, 0.134974, 0.134974, 0.37348, 0.130184]"
SC1=NC(=O)/C(=C\c2cnccc2)N1C(=O)c1ccc(F)cc1,"[-0.115548, 0.391567, -0.614589, 0.562112, -0.565996, 0.037706, -0.104923, 0.067308, 0.063203, -0.419024, 0.100734, -0.134249, -0.079588, -0.219686, 0.541651, -0.507381, -0.102012, -0.057161, -0.222012, 0.330702, -0.157998, -0.222012, -0.057161, 0.258282, 0.15797, 0.103016, 0.099942, 0.133371, 0.132774, 0.13443, 0.165071, 0.165071, 0.13443]"
CC(=O)OC1CCC23CC2(C=CC2C4CCC(=O)C4(C)CCC32)C1,"[-0.511475, 0.730562, -0.651119, -0.338599, 0.222264, -0.193778, -0.149941, 0.070355, -0.318305, 0.116458, -0.172555, -0.165109, -0.017212, -0.04843, -0.142296, -0.269824, 0.512268, -0.584686, 0.044468, -0.366618, -0.155425, -0.153406, -0.037977, -0.229376, 0.16659, 0.16659, 0.16659, 0.045371, 0.090089, 0.090089, 0.081088, 0.081088, 0.127364, 0.127364, 0.105977, 0.094957, 0.065468, 0.06636, 0.081494, 0.081494, 0.130681, 0.130681, 0.115249, 0.115249, 0.115249, 0.080938, 0.080938, 0.079303, 0.079303, 0.054962, 0.094612, 0.094612]"
F/C=C/[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@H]1O,"[-0.144102, 0.099959, -0.270558, 0.173202, -0.353575, 0.235932, -0.130979, 0.281213, -0.551698, 0.289347, -0.582607, 0.45545, -0.635473, -0.040252, -0.470886, 0.153318, 0.118521, -0.574968, 0.1435, -0.583286, 0.120278, 0.14438, 0.067445, 0.068852, 0.086787, 0.388721, 0.388721, 0.137871, 0.07746, 0.409192, 0.061977, 0.436259]"
O=C(OC)C1=CCON(c2ccccc2)C1c1ccccc1,"[-0.597269, 0.607498, -0.254412, -0.127656, -0.127937, -0.101416, 0.03647, -0.205855, -0.106141, 0.147667, -0.184967, -0.08118, -0.133934, -0.084359, -0.186328, 0.030763, 0.040629, -0.129089, -0.091151, -0.105919, -0.093968, -0.138246, 0.110435, 0.12338, 0.112195, 0.145564, 0.084027, 0.11543, 0.124814, 0.110195, 0.106051, 0.110748, 0.116089, 0.092931, 0.104228, 0.107107, 0.105704, 0.106682, 0.111221]"
O=C1OC(c2c[nH]c3ccccc3c2=O)c2ccccc21,"[-0.614071, 0.606481, -0.326613, 0.163865, -0.19681, 0.080524, -0.263615, 0.208158, -0.200279, -0.062004, -0.112679, -0.08611, -0.119519, 0.391406, -0.645073, 0.03917, -0.127882, -0.051078, -0.102776, -0.062129, -0.123145, 0.098469, 0.140952, 0.386522, 0.144728, 0.116756, 0.115464, 0.107585, 0.124581, 0.121593, 0.122298, 0.12523]"
s1c(C(=NN=C2S[C@@H](C([O-])=O)CC(=O)N2)C)ccc1,"[0.052749, -0.076084, 0.294575, -0.269577, -0.360507, 0.334336, -0.094358, -0.098599, 0.716889, -0.782097, -0.814516, -0.294257, 0.649845, -0.646745, -0.39828, -0.401064, -0.133923, -0.119165, -0.17205, 0.121357, 0.144759, 0.150551, 0.351491, 0.147733, 0.129358, 0.141016, 0.1341, 0.127964, 0.164498]"
CC1=[N+](Cc2ccccc2)C([NH3+])C(C2N=c3ccccc3=N2)C1C,"[-0.476503, 0.393773, -0.033908, -0.115269, 0.064886, -0.146772, -0.087673, -0.095506, -0.084009, -0.173534, 0.229984, -0.474838, -0.125396, 0.209388, -0.433446, 0.223493, -0.166286, -0.048672, -0.047403, -0.162852, 0.217405, -0.43696, -0.04996, -0.343206, 0.196248, 0.196248, 0.196248, 0.152638, 0.152638, 0.129131, 0.112823, 0.111144, 0.112823, 0.129131, 0.148499, 0.396788, 0.396788, 0.396788, 0.146181, 0.145145, 0.135421, 0.128315, 0.128315, 0.135421, 0.148342, 0.12273, 0.12273, 0.12273]"
O=C(N[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2)N1CCOCC1,"[-0.692928, 0.643439, -0.499015, 0.310186, -0.247677, 0.053582, -0.196645, 0.053582, -0.243355, 0.283029, -0.295249, -0.243355, -0.284996, -0.247677, -0.258739, -0.060372, 0.051841, -0.363251, 0.051841, -0.060372, 0.327499, 0.091187, 0.091187, 0.062587, 0.080595, 0.080595, 0.062587, 0.097955, 0.097955, 0.097955, 0.097955, 0.112727, 0.112727, 0.091187, 0.091187, 0.090611, 0.090611, 0.071951, 0.071951, 0.071951, 0.071951, 0.090611, 0.090611]"
Nc1c(Br)sc2snc(C3CC3)c12,"[-0.649604, 0.243401, -0.178446, -0.0485, 0.084816, -0.072763, 0.192335, -0.478479, 0.269192, -0.071607, -0.218897, -0.218897, -0.137375, 0.344104, 0.344104, 0.115104, 0.120378, 0.120378, 0.120378, 0.120378]"
CC([NH2+]CC1(O)CCCCC1)C(C)n1cccn1,"[-0.396338, 0.141074, -0.218933, -0.097461, 0.326912, -0.648361, -0.240781, -0.117459, -0.127457, -0.120053, -0.242507, 0.07058, -0.391849, 0.151803, -0.070017, -0.240968, 0.00536, -0.432732, 0.136455, 0.136455, 0.136455, 0.100742, 0.339423, 0.339423, 0.122219, 0.122219, 0.429544, 0.09916, 0.09916, 0.076623, 0.076623, 0.071181, 0.071181, 0.076623, 0.076623, 0.09916, 0.09916, 0.107989, 0.134472, 0.134472, 0.134472, 0.151276, 0.148262, 0.129812]"
COc1cc(N)cc(Br)c1N1CCCC1,"[-0.125379, -0.231818, 0.222175, -0.372372, 0.345862, -0.723637, -0.32514, 0.065122, -0.112468, -0.019874, -0.207258, -0.026683, -0.144418, -0.144418, -0.026683, 0.104474, 0.104474, 0.104474, 0.136834, 0.360162, 0.360162, 0.139875, 0.050893, 0.050893, 0.078241, 0.078241, 0.078241, 0.078241, 0.050893, 0.050893]"
O=C([O-])C(c1ccccc1)C(O)C1(O)CC=CCC1,"[-0.79305, 0.70831, -0.778689, -0.229783, 0.106957, -0.150452, -0.097781, -0.116434, -0.097781, -0.150452, 0.181692, -0.633476, 0.298331, -0.604235, -0.224479, -0.117667, -0.136844, -0.108174, -0.212792, 0.111269, 0.109769, 0.105501, 0.104559, 0.105501, 0.109769, 0.035535, 0.359365, 0.407549, 0.094645, 0.094645, 0.095008, 0.091743, 0.081854, 0.081854, 0.084115, 0.084115]"
Fc1cc2c(cc1)O[C@H]1[C@@H]([C@@]2(O)CC([O-])=O)CCC1,"[-0.175075, 0.266473, -0.243055, -0.100099, 0.216096, -0.183867, -0.216774, -0.298833, 0.198397, -0.142641, 0.337325, -0.627965, -0.359099, 0.748114, -0.814584, -0.856207, -0.149428, -0.108714, -0.197519, 0.145268, 0.132281, 0.145575, 0.043265, 0.096491, 0.424591, 0.118545, 0.126995, 0.082327, 0.074182, 0.071594, 0.069092, 0.08881, 0.08844]"
COc1cccc2c1c(C1(C[NH3+])CCCC1)cn2C,"[-0.13412, -0.165166, 0.228939, -0.296843, -0.087141, -0.238145, 0.121749, -0.151256, -0.072218, 0.107387, -0.015479, -0.429937, -0.190582, -0.127239, -0.127239, -0.190582, -0.145211, 0.017699, -0.221185, 0.102504, 0.102504, 0.102504, 0.119584, 0.108861, 0.11703, 0.101848, 0.101848, 0.3919, 0.3919, 0.3919, 0.08088, 0.08088, 0.068041, 0.068041, 0.068041, 0.068041, 0.08088, 0.08088, 0.13377, 0.118244, 0.118244, 0.118244]"
COc1c(C)cnc(Cn2cc(C(C)O)cn2)c1C,"[-0.127826, -0.260229, 0.171519, 0.024109, -0.358634, 0.049145, -0.473904, 0.187182, -0.125227, 0.194097, -0.125469, -0.09501, 0.29923, -0.413645, -0.667726, -0.040478, -0.432083, -0.003724, -0.360936, 0.104214, 0.104214, 0.104214, 0.125815, 0.125815, 0.125815, 0.103112, 0.120068, 0.120068, 0.158355, 0.053454, 0.120984, 0.120984, 0.120984, 0.432467, 0.140425, 0.126208, 0.126208, 0.126208]"
C=CCOc1c(C[NH2+][C@H]2CC[C@H]([NH+](C)C)C2)c(C)nn1C,"[-0.311967, -0.074333, 0.058398, -0.267457, 0.226486, -0.230486, 0.007923, -0.241847, 0.16617, -0.191656, -0.203433, 0.135584, 0.043086, -0.246101, -0.246101, -0.275935, 0.240841, -0.387906, -0.502788, 0.135366, -0.241872, 0.141059, 0.141059, 0.104376, 0.090326, 0.090326, 0.119801, 0.119801, 0.351266, 0.351266, 0.096533, 0.1026, 0.1026, 0.10984, 0.10984, 0.093203, 0.338456, 0.144585, 0.144585, 0.144585, 0.144585, 0.144585, 0.144585, 0.139659, 0.139659, 0.136801, 0.136801, 0.136801, 0.129482, 0.129482, 0.129482]"
s1c(N)nc(-c2ccccc2)c1[C@@]1(O)c2c(cccc2)N(C)C1=O,"[-0.028246, 0.430493, -0.646053, -0.602699, 0.175513, 0.038372, -0.133103, -0.091777, -0.100507, -0.091777, -0.133103, -0.195364, 0.220792, -0.577671, -0.097961, 0.134779, -0.183522, -0.078387, -0.120342, -0.087208, -0.099751, -0.203431, 0.456186, -0.595091, 0.402794, 0.402794, 0.116379, 0.111003, 0.108376, 0.111003, 0.116379, 0.408022, 0.127607, 0.113505, 0.111797, 0.104126, 0.125358, 0.125358, 0.125358]"
C#CCN1CC(CCC)N(CCC)c2ccc(N)cc21,"[-0.390002, -0.004363, -0.003126, -0.19935, -0.088456, 0.092851, -0.186552, -0.069044, -0.322606, -0.230584, -0.021263, -0.113021, -0.324693, 0.051106, -0.186296, -0.266812, 0.282246, -0.745148, -0.340415, 0.108365, 0.281181, 0.109527, 0.109527, 0.080342, 0.080342, 0.040985, 0.079833, 0.079833, 0.067239, 0.067239, 0.098201, 0.098201, 0.098201, 0.069195, 0.069195, 0.071287, 0.071287, 0.100826, 0.100826, 0.100826, 0.116867, 0.126734, 0.349176, 0.349176, 0.141121]"
S=c1n(CC)c(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]1,"[-0.750883, 0.345947, -0.081611, 0.034957, -0.35404, 0.306758, -0.32788, 0.455999, -0.451378, 0.182306, 0.012809, -0.010407, 0.044502, -0.217219, 0.578946, -0.665962, -0.414581, -0.151951, -0.12142, -0.116389, -0.149683, -0.355601, -0.138986, 0.088056, 0.088056, 0.119641, 0.119641, 0.119641, 0.179651, 0.179651, 0.400826, 0.085891, 0.085891, 0.074321, 0.074321, 0.07618, 0.07618, 0.092745, 0.092745, 0.392328]"
CC(CC#N)N(C)S(=O)(=O)c1c(Cl)cccc1C(F)(F)F,"[-0.384857, 0.20964, -0.263955, 0.40635, -0.564227, -0.300021, -0.212425, 1.122606, -0.60261, -0.60261, -0.169055, 0.160466, -0.073679, -0.132257, -0.014138, -0.090047, -0.094492, 0.760506, -0.244186, -0.244186, -0.244186, 0.132144, 0.132144, 0.132144, 0.061581, 0.153656, 0.153656, 0.119193, 0.119193, 0.119193, 0.163589, 0.139375, 0.151494]"
O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@H]([C@@H](O)[C@H]1O)[C@@H]2CCO,"[-0.680062, 0.635027, -0.422316, 0.282593, -0.251702, 0.671362, -0.649233, -0.461703, 0.210084, -0.343636, 0.114883, 0.128859, -0.529457, 0.114853, -0.557813, -0.093197, -0.203661, 0.146147, -0.649833, 0.175827, 0.401169, 0.111304, 0.085819, 0.063244, 0.420204, 0.077382, 0.415921, 0.118967, 0.098433, 0.098433, 0.052354, 0.052354, 0.367394]"
Cc1ccc2oc(-c3ccccc3)cc(=NCC(=O)[O-])c2c1,"[-0.370049, 0.149503, -0.128274, -0.199498, 0.225598, -0.195695, 0.269641, 0.001954, -0.120756, -0.095867, -0.089792, -0.095867, -0.120756, -0.342957, 0.28004, -0.468401, -0.127901, 0.721642, -0.840696, -0.840136, -0.083821, -0.162148, 0.120048, 0.120048, 0.120048, 0.119952, 0.141587, 0.11853, 0.113673, 0.110899, 0.113673, 0.11853, 0.154106, 0.089686, 0.089686, 0.10377]"
O(N1C(N)=NC(N)=NC1(C)C)CC1Oc2c(cccc2)OC1,"[-0.171699, -0.156308, 0.579584, -0.655516, -0.741119, 0.6262, -0.740523, -0.739807, 0.452594, -0.430772, -0.436887, -0.033825, 0.128051, -0.265703, 0.141669, 0.143068, -0.203392, -0.109099, -0.114122, -0.193348, -0.266032, -0.007842, 0.399043, 0.326336, 0.364694, 0.367184, 0.121337, 0.128767, 0.132412, 0.125557, 0.126559, 0.126272, 0.109297, 0.092186, 0.083292, 0.138197, 0.108235, 0.106919, 0.135832, 0.109198, 0.09351]"
C[NH+]1CCCCC1c1ccccc1C1(C(=O)[O-])CC1,"[-0.248729, 0.050112, -0.053812, -0.151212, -0.126251, -0.171539, 0.061748, -0.002379, -0.140589, -0.097503, -0.091944, -0.140254, 0.038605, -0.0281, 0.696191, -0.77701, -0.83937, -0.236785, -0.236785, 0.137185, 0.137185, 0.137185, 0.335667, 0.110882, 0.110882, 0.092698, 0.092698, 0.080486, 0.080486, 0.094445, 0.094445, 0.083024, 0.112416, 0.109516, 0.108539, 0.109909, 0.11699, 0.11699, 0.11699, 0.11699]"
s1c(N)c(C(=O)OCC)c(C(=O)OCC)c1N,"[-0.021556, 0.263361, -0.613168, -0.283495, 0.611747, -0.649608, -0.291347, 0.124596, -0.365815, -0.281377, 0.615703, -0.646873, -0.289665, 0.12537, -0.367639, 0.257148, -0.617514, 0.342625, 0.387183, 0.066268, 0.067628, 0.120221, 0.119291, 0.116304, 0.06731, 0.066061, 0.120422, 0.119215, 0.117231, 0.335688, 0.384684]"
O=C([O-])Cc1cc(-c2ccncc2)oc1C(F)(F)F,"[-0.836305, 0.755692, -0.823706, -0.308128, 0.104088, -0.265575, 0.194263, 0.074249, -0.175688, 0.11223, -0.43806, 0.11078, -0.171178, -0.148837, -0.088037, 0.753612, -0.257022, -0.248596, -0.237939, 0.133652, 0.121238, 0.168509, 0.139253, 0.09587, 0.095513, 0.140123]"
Nc1ccc(S(=O)(=O)c2nccnc2Cl)cc1,"[-0.685878, 0.341151, -0.218586, -0.054053, -0.178869, 1.076434, -0.657382, -0.657382, -0.022913, -0.250667, 0.060888, 0.10165, -0.329003, 0.258378, -0.071059, -0.054053, -0.218586, 0.371818, 0.371818, 0.145196, 0.128648, 0.135397, 0.133209, 0.128648, 0.145196]"
CCc1ccc(C2C(c3ccccc3)[NH2+]C[NH+]2Cc2ncc[nH]2)nc1,"[-0.319338, -0.122442, 0.06939, -0.086248, -0.163923, 0.176205, 0.002644, 0.067315, 0.020674, -0.142748, -0.085614, -0.088053, -0.085614, -0.142748, -0.237078, 0.08204, -0.036198, -0.157875, 0.302806, -0.511996, -0.052085, -0.047467, -0.253217, -0.370265, 0.056378, 0.104569, 0.104569, 0.104569, 0.08714, 0.08714, 0.128432, 0.125374, 0.15168, 0.134384, 0.137842, 0.11317, 0.111263, 0.11317, 0.137842, 0.382962, 0.382962, 0.154636, 0.154636, 0.349582, 0.162012, 0.162012, 0.125948, 0.140627, 0.366345, 0.102593]"
COc1cc2c(cc1OC)CC(C[NH3+])[NH+](C)CC2,"[-0.130936, -0.194577, 0.143468, -0.280081, 0.04373, 0.045377, -0.272557, 0.152412, -0.238441, -0.122444, -0.236625, 0.085721, -0.022784, -0.424294, 0.001078, -0.256526, -0.035006, -0.184198, 0.111969, 0.1004, 0.10031, 0.128886, 0.135192, 0.094426, 0.099668, 0.095826, 0.124392, 0.1255, 0.11528, 0.128751, 0.126705, 0.404752, 0.375054, 0.410824, 0.342046, 0.148767, 0.143097, 0.153487, 0.124598, 0.11737, 0.115941, 0.103445]"
[NH3+]C1C2COC(O2)C([NH+]2CCN(c3ccccc3)CC2)C1O,"[-0.454031, 0.059801, 0.117608, -0.005444, -0.357406, 0.298515, -0.357718, -0.072838, -0.016389, -0.070981, -0.052124, -0.226305, 0.176017, -0.203382, -0.083807, -0.133662, -0.083807, -0.203382, -0.052124, -0.070981, 0.157268, -0.582205, 0.399533, 0.399533, 0.399533, 0.123491, 0.118881, 0.095896, 0.095896, 0.099067, 0.146787, 0.331703, 0.130676, 0.130676, 0.095148, 0.095148, 0.118822, 0.107858, 0.104718, 0.107858, 0.118822, 0.095148, 0.095148, 0.130676, 0.130676, 0.108801, 0.436883]"
Clc1c(C)ccc(N(C2=NC(=O)CS2)C)c1,"[-0.118348, 0.104752, 0.10953, -0.372836, -0.119849, -0.172752, 0.164218, -0.061515, 0.349398, -0.631923, 0.657163, -0.659491, -0.300296, -0.058864, -0.204274, -0.230377, 0.124242, 0.124236, 0.130336, 0.125793, 0.135763, 0.18019, 0.178801, 0.122656, 0.12644, 0.136927, 0.160081]"
CC1CN(S(=O)(=O)c2ncn(C)c2Cl)c2ccccc2S1,"[-0.349392, 0.0599, -0.046074, -0.306589, 1.164546, -0.587769, -0.587769, -0.128432, -0.430539, 0.130141, 0.057882, -0.248561, 0.134343, -0.007354, 0.156459, -0.198328, -0.08228, -0.120296, -0.12512, -0.018679, -0.15175, 0.12428, 0.12428, 0.12428, 0.085495, 0.090588, 0.090588, 0.168014, 0.140956, 0.140956, 0.140956, 0.11095, 0.111421, 0.112781, 0.120122]"
COC(=O)N(CC(=O)[O-])C1=Cc2ccccc2S1(=O)=O,"[-0.124176, -0.249072, 0.698526, -0.645562, -0.183657, -0.182851, 0.709795, -0.831352, -0.774984, -0.007536, -0.167099, 0.09606, -0.122163, -0.063085, -0.09806, -0.058348, -0.152098, 1.08245, -0.616057, -0.616057, 0.116577, 0.116577, 0.116577, 0.128307, 0.128307, 0.170994, 0.139073, 0.12309, 0.126484, 0.139337]"
CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.322191, -0.098454, 0.017826, -0.371212, 0.533901, -0.667996, 0.066599, -0.078123, -0.171798, 0.297184, -0.208622, 1.103392, -0.583761, -0.598317, -0.144061, -0.051149, -0.142481, 0.186491, -0.119474, -0.150377, -0.053723, 0.102015, 0.102489, 0.102349, 0.08014, 0.076504, 0.071441, 0.059116, 0.351495, 0.143565, 0.156938, 0.163347, 0.146947]"
O=S(=O)(CCn1cc(C2CCOC2)nn1)N1CCCC1,"[-0.643142, 1.201239, -0.643142, -0.350257, -0.032906, 0.192121, -0.167724, 0.129286, -0.028919, -0.182488, 0.081698, -0.370303, 0.053181, -0.341405, -0.228947, -0.319047, -0.011435, -0.139114, -0.139114, -0.011435, 0.179719, 0.179719, 0.120417, 0.120417, 0.192093, 0.089995, 0.095061, 0.095061, 0.055304, 0.055304, 0.061826, 0.061826, 0.081057, 0.081057, 0.080221, 0.080221, 0.080221, 0.080221, 0.081057, 0.081057]"
COC(=O)c1oc(NC(=O)OC(C)(C)C)nc1C,"[-0.127072, -0.232744, 0.57267, -0.625722, -0.087451, -0.215865, 0.605232, -0.50246, 0.787767, -0.63302, -0.358406, 0.456302, -0.425955, -0.438166, -0.440296, -0.590325, 0.293793, -0.393093, 0.1097, 0.120168, 0.109287, 0.413185, 0.128852, 0.127163, 0.1267, 0.136256, 0.125925, 0.129301, 0.137015, 0.125725, 0.129912, 0.146146, 0.143649, 0.145828]"
[NH3+]c1c(CCCCC(=O)[O-])sc2c1CCCCC2,"[-0.453172, 0.102578, -0.047835, -0.152114, -0.118409, -0.097763, -0.28519, 0.728715, -0.828945, -0.735875, -0.010761, -0.013651, -0.054171, -0.135836, -0.115012, -0.128579, -0.112542, -0.142314, 0.370011, 0.370011, 0.370011, 0.0972, 0.0972, 0.074407, 0.074407, 0.07685, 0.07685, 0.109305, 0.109305, 0.089205, 0.089205, 0.069849, 0.069849, 0.066611, 0.066611, 0.071706, 0.071706, 0.090289, 0.090289]"
P([O-])([O-])(=O)c1cc(C(P([O-])([O-])=O)O)ccc1,"[1.322484, -1.025457, -1.025457, -1.032852, -0.184435, -0.145917, 0.078338, -0.029081, 1.260044, -1.010625, -1.010625, -1.015485, -0.564888, -0.167338, -0.119736, -0.115245, 0.093411, 0.030744, 0.372396, 0.102929, 0.092385, 0.094408]"
Nc1nonc1CCCOc1ccc(Cl)cc1,"[-0.661938, 0.347504, -0.431382, 0.042401, -0.290474, 0.124479, -0.164482, -0.152921, 0.067488, -0.278276, 0.257014, -0.211368, -0.138542, 0.123603, -0.167423, -0.138542, -0.211368, 0.388259, 0.388259, 0.115499, 0.115499, 0.091873, 0.091873, 0.074083, 0.074083, 0.136725, 0.135675, 0.135675, 0.136725]"
[S+](=O)(O)(c1nnnn1-c1ccccc1)CCCC#N,"[1.155839, -0.480406, -0.504211, 0.015453, -0.230269, -0.053586, -0.077724, 0.134823, 0.12627, -0.1451, -0.067761, -0.0737, -0.06279, -0.172961, -0.359046, -0.084473, -0.183085, 0.39428, -0.555468, 0.55432, 0.137259, 0.130152, 0.121839, 0.130421, 0.134218, 0.245559, 0.203311, 0.110711, 0.114827, 0.169914, 0.171383]"
CN1CCN(C)c2c1nc(Cl)c(Cl)c2C#N,"[-0.218767, -0.104111, -0.062432, -0.059068, -0.016828, -0.229963, 0.089698, 0.267224, -0.437483, 0.189837, -0.126588, 0.004181, -0.071848, -0.113973, 0.331466, -0.544998, 0.110002, 0.110002, 0.110002, 0.096737, 0.096737, 0.099277, 0.099277, 0.127206, 0.127206, 0.127206]"
Fc1cc2c(cc1)OC[C@@H]1N2N=C(C(=O)C)[C@@H]1c1ccccc1,"[-0.167384, 0.289623, -0.304138, 0.073599, 0.149875, -0.161588, -0.234699, -0.274031, 0.003996, 0.053492, -0.006832, -0.235485, 0.058006, 0.533577, -0.541574, -0.481693, -0.10245, 0.069875, -0.147394, -0.086032, -0.103712, -0.086032, -0.147394, 0.154986, 0.139776, 0.144234, 0.092552, 0.092552, 0.083865, 0.16123, 0.16123, 0.16123, 0.107017, 0.112404, 0.108446, 0.108026, 0.108446, 0.112404]"
Cc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,"[-0.377392, 0.164151, -0.148593, -0.154213, 0.15019, -0.104347, 0.420052, -0.434361, -0.653936, 0.43173, -0.640799, -0.183324, 0.39229, -0.625452, -0.026309, -0.120248, -0.08687, -0.090707, -0.08732, -0.120623, -0.156621, -0.138094, 0.119851, 0.118488, 0.120922, 0.113616, 0.13065, 0.154594, 0.151511, 0.154741, 0.349258, 0.38606, 0.112174, 0.108344, 0.104484, 0.105275, 0.112367, 0.131887, 0.116571]"
O=S(=O)(C=Cc1ccc(Cl)cc1)Nc1ccccn1,"[-0.707912, 1.291805, -0.688937, -0.341201, -0.004088, 0.075407, -0.108785, -0.158866, 0.161982, -0.142529, -0.160119, -0.099065, -0.762584, 0.472953, -0.241519, 0.002439, -0.207525, 0.093853, -0.274281, 0.193978, 0.14039, 0.133271, 0.140449, 0.141139, 0.12879, 0.148462, 0.133662, 0.135053, 0.143766, 0.360011]"
Cc1nc(C(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1C#N,"[-0.422091, 0.334255, -0.444876, 0.174185, 0.442097, -0.559759, -0.364803, 0.371073, -0.413899, -0.223097, -0.081003, 0.160005, -0.183813, -0.078642, -0.117566, -0.078642, -0.183813, 0.482321, -0.579681, -0.16268, -0.028642, -0.067466, 0.33327, -0.498709, 0.145049, 0.145049, 0.145049, 0.156106, 0.156106, 0.156106, 0.382715, 0.128354, 0.113682, 0.110021, 0.113682, 0.128354, 0.153804, 0.157898]"
CCOc1ccccc1S(=O)(=O)N1CC(F)C1,"[-0.362877, 0.118552, -0.242314, 0.286101, -0.236905, -0.019495, -0.132732, -0.056363, -0.238884, 1.183477, -0.658933, -0.658933, -0.318331, -0.098568, 0.232511, -0.214195, -0.098568, 0.117982, 0.117982, 0.117982, 0.071213, 0.071213, 0.145244, 0.118955, 0.123632, 0.121327, 0.110642, 0.110642, 0.068363, 0.110642, 0.110642]"
Cc1ccc(F)c(Oc2nc(C)c(C(=O)[O-])s2)c1F,"[-0.361071, 0.046395, -0.107133, -0.232846, 0.214588, -0.129166, 0.014247, -0.189778, 0.356549, -0.525165, 0.321535, -0.377264, -0.251169, 0.713669, -0.789198, -0.836188, 0.03494, 0.153491, -0.115264, 0.126259, 0.126259, 0.126259, 0.127596, 0.160024, 0.130811, 0.130811, 0.130811]"
O=C([O-])c1oc2c(Br)cccc2c1Cl,"[-0.799826, 0.675701, -0.794909, 0.019664, -0.186588, 0.171099, 0.015807, -0.091806, -0.130898, -0.084801, -0.108804, -0.039733, 0.024957, -0.048339, 0.136732, 0.119609, 0.122136]"
O=C1CC(C(=O)Nc2ncccn2)n2c(nc3ccccc23)N1,"[-0.64171, 0.649016, -0.327114, 0.03309, 0.566129, -0.599409, -0.442085, 0.559914, -0.476156, 0.168364, -0.216689, 0.168364, -0.476156, -0.146094, 0.476422, -0.624727, 0.162845, -0.170979, -0.116858, -0.107329, -0.176653, 0.088202, -0.440599, 0.166486, 0.166486, 0.135935, 0.378643, 0.112777, 0.147088, 0.112777, 0.126324, 0.108942, 0.111241, 0.120379, 0.403133]"
O=C1N(c2cc(OC)ccc2)CCc2c(CC)nn(C3CCC3)c21,"[-0.627818, 0.49465, -0.18632, 0.208505, -0.309909, 0.277381, -0.24655, -0.129789, -0.24788, -0.049554, -0.219513, -0.012195, -0.157841, -0.059662, 0.143841, -0.12508, -0.314683, -0.404414, 0.154954, 0.103148, -0.181134, -0.122361, -0.19008, -0.087015, 0.151223, 0.113475, 0.102902, 0.103086, 0.126836, 0.114277, 0.123751, 0.075438, 0.100584, 0.098256, 0.111049, 0.091983, 0.089303, 0.104444, 0.103348, 0.103629, 0.07105, 0.077865, 0.092776, 0.076795, 0.075912, 0.093556, 0.087778]"
CCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,"[-0.353902, 0.023657, 0.064079, -0.117695, 0.023165, -0.116587, -0.249311, -0.048263, 0.527615, -0.624251, -0.458331, 0.262225, 0.297554, -0.524522, -0.212663, -0.11704, -0.198547, 0.118825, 0.118825, 0.118825, 0.083225, 0.083225, 0.149963, 0.1727, 0.35022, 0.114301, 0.114301, 0.084903, 0.084903, 0.114301, 0.114301]"
[O-][N+](=O)c1c(OCC[NH2+]C)nc(N2CCOCC2)nc1C,"[-0.481489, 0.631361, -0.462233, -0.226476, 0.456146, -0.233718, 0.03129, -0.052265, -0.121287, -0.210344, -0.533841, 0.506609, -0.076143, -0.073189, 0.048379, -0.355015, 0.049376, -0.072217, -0.528339, 0.391557, -0.416355, 0.112158, 0.108701, 0.134852, 0.125422, 0.364366, 0.302422, 0.139485, 0.136668, 0.134962, 0.11482, 0.099238, 0.065273, 0.091168, 0.092115, 0.065198, 0.106658, 0.097741, 0.150343, 0.15266, 0.133946]"
CC(C)c1c(C(=O)[O-])oc2c(C[NH3+])cc(Cl)cc12,"[-0.358168, 0.110624, -0.356653, -0.025603, 0.015788, 0.66631, -0.792052, -0.797385, -0.191105, 0.137977, 0.005263, 0.024017, -0.43384, -0.211483, 0.144584, -0.144742, -0.191725, -0.013155, 0.107656, 0.107656, 0.107656, 0.057048, 0.107656, 0.107656, 0.107656, 0.125861, 0.125861, 0.389182, 0.389182, 0.389182, 0.148937, 0.140156]"
CC(C(=O)N(C)CC(=O)NC(C#N)C(C)(C)C)n1cccn1,"[-0.375548, 0.021091, 0.477911, -0.616857, -0.091757, -0.236377, -0.190989, 0.578102, -0.635519, -0.423544, 0.04568, 0.327302, -0.502828, 0.231715, -0.395601, -0.395601, -0.395601, 0.16623, -0.062213, -0.246883, 0.005621, -0.442038, 0.132568, 0.132568, 0.132568, 0.10955, 0.122479, 0.122479, 0.122479, 0.144245, 0.144245, 0.352111, 0.145263, 0.119245, 0.119245, 0.119245, 0.119245, 0.119245, 0.119245, 0.119245, 0.119245, 0.119245, 0.142717, 0.151454, 0.129776]"
COc1ccc(C(CCO)C(C)(C)C)cc1OC,"[-0.132471, -0.197046, 0.134453, -0.222863, -0.147987, 0.077334, -0.055867, -0.190689, 0.128689, -0.649748, 0.238374, -0.383785, -0.383785, -0.383785, -0.263931, 0.150067, -0.250757, -0.124244, 0.099694, 0.099694, 0.099694, 0.124149, 0.114901, 0.059823, 0.075007, 0.075007, 0.048675, 0.048675, 0.435854, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.126193, 0.099694, 0.099694, 0.099694]"
CCC1(C)CC([NH2+]Cc2ccncc2)c2c(C)cc(C)cc2O1,"[-0.316489, -0.167, 0.347192, -0.428894, -0.28926, 0.133455, -0.212221, -0.070731, 0.128454, -0.192135, 0.117915, -0.427245, 0.117915, -0.192135, -0.183848, 0.14921, -0.391958, -0.266297, 0.194706, -0.374323, -0.304024, 0.257437, -0.306736, 0.102362, 0.102362, 0.102362, 0.086565, 0.086565, 0.131032, 0.131032, 0.131032, 0.124025, 0.124025, 0.111046, 0.335052, 0.335052, 0.14452, 0.14452, 0.139353, 0.095499, 0.095499, 0.139353, 0.133099, 0.133099, 0.133099, 0.115132, 0.120937, 0.120937, 0.120937, 0.138518]"
Cc1cc2c(c(Br)c1C)OCCC2([NH3+])C(=O)[O-],"[-0.365429, 0.092908, -0.172346, -0.102292, 0.1908, -0.061627, -0.107261, 0.083985, -0.363728, -0.271196, 0.074694, -0.2485, 0.149001, -0.488058, 0.655495, -0.762355, -0.775568, 0.119945, 0.119945, 0.119945, 0.115155, 0.124469, 0.124469, 0.124469, 0.087678, 0.087678, 0.12863, 0.12863, 0.396822, 0.396822, 0.396822]"
s1c(C2(C)OC(c3cc([N+]([O-])=O)ccc3)=NN2C(=O)C)ccc1,"[0.09223, -0.131437, 0.40991, -0.449742, -0.301235, 0.366686, 0.003595, -0.110278, 0.057842, 0.595534, -0.411559, -0.414974, -0.094323, -0.073246, -0.064314, -0.390868, -0.120115, 0.605452, -0.649475, -0.488331, -0.117603, -0.1185, -0.170214, 0.150815, 0.157386, 0.153104, 0.144217, 0.148164, 0.140507, 0.141662, 0.165086, 0.173287, 0.150737, 0.14107, 0.137369, 0.17156]"
S(C(=C(/O)c1ccccc1)/C=C/C(=O)C(=O)OCC)C,"[-0.074013, -0.135161, 0.325934, -0.462509, -0.01199, -0.12151, -0.08962, -0.088467, -0.08962, -0.12151, 0.043104, -0.290059, 0.365799, -0.548564, 0.540408, -0.576937, -0.268246, 0.125417, -0.367298, -0.348887, 0.465288, 0.119256, 0.113698, 0.112237, 0.113698, 0.119256, 0.107119, 0.11649, 0.078281, 0.078281, 0.120545, 0.120545, 0.120545, 0.136164, 0.136164, 0.136164]"
O=S(=O)(NCc1ccc(C(O)c2cccs2)s1)C1CC1,"[-0.679716, 1.235703, -0.667456, -0.556951, 0.021463, 0.017444, -0.161993, -0.15408, -0.045857, 0.21886, -0.624247, -0.04465, -0.166923, -0.117046, -0.203608, 0.048886, 0.0156, -0.224889, -0.189173, -0.184702, 0.369095, 0.076751, 0.091052, 0.136081, 0.141943, 0.080611, 0.431227, 0.128045, 0.125734, 0.161997, 0.179363, 0.139613, 0.129942, 0.140985, 0.130896]"
[NH3+]Cc1cn(Cc2cccc(Br)c2)cn1,"[-0.426556, 0.009986, 0.125383, -0.183037, 0.028395, -0.080071, 0.094864, -0.151645, -0.064437, -0.148778, 0.121895, -0.148047, -0.199721, 0.085227, -0.515432, 0.393533, 0.393533, 0.393533, 0.113031, 0.113031, 0.162961, 0.118256, 0.118256, 0.119895, 0.116547, 0.13201, 0.136694, 0.140688]"
Cc1cc2ncn(C(=O)CS(=O)(=O)c3ccccc3)c2cc1C,"[-0.365115, 0.101019, -0.222961, 0.144601, -0.489328, 0.170778, -0.142576, 0.623705, -0.51747, -0.494826, 1.164706, -0.660325, -0.660832, -0.126546, -0.076347, -0.086761, -0.0536, -0.09086, -0.072061, 0.099893, -0.234085, 0.108524, -0.365413, 0.118958, 0.118958, 0.118958, 0.133925, 0.158923, 0.234159, 0.234159, 0.131583, 0.127109, 0.122717, 0.127109, 0.131583, 0.1273, 0.120145, 0.120145, 0.120145]"
Cc1cc(N)nc(I)c1O,"[-0.36217, 0.13242, -0.280945, 0.448749, -0.816912, -0.484996, 0.077355, -0.086376, 0.189794, -0.485164, 0.128841, 0.128841, 0.128841, 0.148467, 0.349203, 0.349203, 0.434851]"
S(=O)(=O)(O[C@@H]1[C@@H]2CC[N@H+](C1)CC2)c1ccc(C)cc1,"[1.232475, -0.62504, -0.630508, -0.401206, 0.192607, -0.050039, -0.17474, -0.041671, 0.040625, -0.109873, -0.038003, -0.176078, -0.147145, -0.057379, -0.150836, 0.202673, -0.38748, -0.150176, -0.062776, 0.074358, 0.089084, 0.089551, 0.101696, 0.112067, 0.110297, 0.346244, 0.136822, 0.13749, 0.112039, 0.107602, 0.098604, 0.099782, 0.127363, 0.13371, 0.13476, 0.128006, 0.128868, 0.133369, 0.132861]"
Cc1cc(N)c2onc(CC(=O)NC3CCCCC3C)c2c1,"[-0.372083, 0.169886, -0.277165, 0.225745, -0.69024, 0.078871, -0.072937, -0.341439, 0.226842, -0.324867, 0.616397, -0.715879, -0.435525, 0.129204, -0.184203, -0.11324, -0.127668, -0.154122, 0.031748, -0.367158, -0.073364, -0.223145, 0.11898, 0.11898, 0.11898, 0.135355, 0.355732, 0.355732, 0.162991, 0.162991, 0.330983, 0.062429, 0.079251, 0.079251, 0.067199, 0.067199, 0.069436, 0.069436, 0.070405, 0.070405, 0.053121, 0.110542, 0.110542, 0.110542, 0.113861]"
BrCC[NH2+]CC(O)Cn1c([N+]([O-])=O)ncc1,"[-0.178494, -0.106572, -0.002737, -0.164485, -0.070495, 0.206241, -0.592726, -0.124346, 0.030931, 0.206133, 0.55917, -0.434708, -0.403385, -0.456373, 0.026938, -0.05382, 0.13979, 0.1397, 0.111891, 0.114331, 0.341152, 0.363295, 0.135035, 0.123377, 0.082343, 0.429478, 0.122344, 0.125119, 0.148338, 0.182536]"
C=C[C@](C)(CCC#N)S(=O)(=O)c1ccc(C)cc1,"[-0.265079, -0.103508, 0.054852, -0.39353, -0.159986, -0.178973, 0.402933, -0.562382, 1.061171, -0.661702, -0.661702, -0.134568, -0.065916, -0.150346, 0.199322, -0.388455, -0.150346, -0.065916, 0.146489, 0.146489, 0.113821, 0.135814, 0.135814, 0.135814, 0.104583, 0.104583, 0.154538, 0.154538, 0.123757, 0.12816, 0.129271, 0.129271, 0.129271, 0.12816, 0.123757]"
O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1cccc(F)c1,"[-0.574893, 0.44437, -0.162447, -0.051089, 0.07047, -0.148602, -0.092909, -0.106071, -0.092909, -0.148602, 0.139772, -0.185172, -0.074693, -0.119895, -0.095591, -0.076492, 0.189467, -0.578672, 0.046459, -0.158992, -0.052735, -0.241028, 0.31168, -0.168181, -0.27581, 0.106306, 0.106306, 0.111266, 0.109352, 0.10848, 0.109352, 0.111266, 0.127274, 0.113247, 0.108414, 0.119567, 0.439017, 0.116374, 0.118358, 0.148411, 0.149575]"
Brc1cc2c(c3c1C1(CC1)C[NH2+]C3)OCO2,"[-0.10097, 0.056486, -0.257504, 0.178515, 0.104563, -0.056675, -0.043744, 0.097794, -0.250431, -0.250431, -0.055091, -0.174254, -0.019874, -0.25093, 0.226891, -0.261735, 0.161626, 0.120554, 0.120554, 0.120554, 0.120554, 0.120045, 0.120045, 0.371113, 0.371113, 0.124008, 0.124008, 0.091605, 0.091605]"
CC(C)c1cc2cc3c(cc2nc1Cl)C[NH2+]CC3,"[-0.368467, 0.107726, -0.366859, -0.015519, -0.126113, 0.03079, -0.185326, 0.061651, 0.047413, -0.218081, 0.218068, -0.475759, 0.281089, -0.11063, -0.043841, -0.195177, -0.004231, -0.195141, 0.107949, 0.099955, 0.112659, 0.063581, 0.099567, 0.112562, 0.107071, 0.137174, 0.130388, 0.133909, 0.12378, 0.126291, 0.392244, 0.367059, 0.108868, 0.109407, 0.118361, 0.107583]"
Cc1ccc2ncccc2c1Cn1ccnc1-c1cc2n(n1)CC[NH2+]C2,"[-0.376146, 0.126247, -0.12968, -0.159146, 0.205839, -0.462458, 0.131333, -0.140326, -0.077697, -0.00953, -0.030918, -0.073945, 0.012984, -0.115111, -0.027058, -0.555669, 0.223922, 0.117932, -0.318876, 0.120876, 0.150348, -0.445716, -0.081915, -0.034956, -0.189044, -0.070236, 0.126259, 0.126259, 0.126259, 0.118452, 0.12095, 0.090897, 0.127185, 0.124126, 0.112378, 0.112378, 0.138943, 0.131471, 0.177867, 0.124242, 0.124242, 0.132514, 0.132514, 0.382942, 0.382942, 0.148063, 0.148063]"
S=C(NC(=O)NC(C)(C)C)NC(=O)c1ccccc1,"[-0.60925, 0.510974, -0.449399, 0.723643, -0.652885, -0.508286, 0.41447, -0.414513, -0.414513, -0.414513, -0.421417, 0.602167, -0.589035, -0.064982, -0.111872, -0.091383, -0.08255, -0.091383, -0.111872, 0.379847, 0.36966, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.118669, 0.365459, 0.125492, 0.116075, 0.110479, 0.116075, 0.125492]"
C#Cc1cccc(N(C(=O)c2cccc(OCC(F)F)n2)C(C)C)c1,"[-0.366399, -0.038481, 0.129201, -0.119323, -0.070392, -0.142914, 0.173435, -0.218631, 0.489159, -0.654357, 0.146583, -0.196269, 0.01938, -0.265702, 0.430334, -0.273212, -0.081045, 0.419676, -0.231219, -0.231219, -0.499519, 0.2301, -0.391678, -0.391678, -0.196858, 0.276969, 0.121547, 0.118982, 0.129226, 0.140775, 0.124955, 0.16368, 0.130697, 0.130697, 0.069178, 0.061196, 0.120395, 0.120395, 0.120395, 0.120395, 0.120395, 0.120395, 0.140755]"
CCC1(CC)Nc2cc3c(cc2NC1=O)OCCO3,"[-0.321753, -0.130352, 0.141033, -0.130352, -0.321753, -0.478676, 0.146074, -0.308828, 0.141117, 0.122531, -0.290724, 0.128996, -0.389066, 0.530905, -0.632381, -0.283594, 0.023519, 0.023519, -0.278092, 0.101589, 0.101589, 0.101589, 0.082925, 0.082925, 0.082925, 0.082925, 0.101589, 0.101589, 0.101589, 0.324123, 0.156259, 0.159029, 0.365232, 0.0905, 0.0905, 0.0905, 0.0905]"
CC(CC(=O)[O-])NC(=O)c1cc(S(N)(=O)=O)cn1C,"[-0.394178, 0.248595, -0.343711, 0.755571, -0.826614, -0.857269, -0.430274, 0.542629, -0.666101, -0.031775, -0.187521, -0.228859, 1.326474, -0.807193, -0.710404, -0.710404, -0.033122, 0.090072, -0.246845, 0.118901, 0.118901, 0.118901, 0.046423, 0.123938, 0.123938, 0.320939, 0.147662, 0.406296, 0.406296, 0.164081, 0.138218, 0.138218, 0.138218]"
CCOC(=O)CC1(C)C(=O)OCN1C(=O)c1ccccc1,"[-0.365163, 0.123164, -0.297579, 0.663384, -0.610688, -0.361888, 0.194285, -0.408944, 0.567593, -0.534332, -0.265125, 0.138388, -0.24526, 0.526767, -0.614208, -0.05451, -0.119826, -0.088194, -0.087552, -0.088194, -0.119826, 0.119561, 0.119561, 0.119561, 0.071463, 0.071463, 0.15962, 0.15962, 0.139047, 0.139047, 0.139047, 0.108788, 0.108788, 0.126057, 0.115253, 0.109519, 0.115253, 0.126057]"
CC([NH3+])c1c(F)cccc1I,"[-0.395843, 0.225317, -0.461711, -0.119993, 0.268886, -0.151887, -0.225211, -0.032909, -0.147837, 0.031991, -0.050681, 0.129042, 0.129042, 0.129042, 0.103799, 0.38566, 0.38566, 0.38566, 0.158238, 0.127279, 0.126453]"
COc1cc(CC(=O)[O-])c(S(N)(=O)=O)c(OC)c1OC,"[-0.140594, -0.174268, 0.220008, -0.309714, 0.201597, -0.332603, 0.75175, -0.83028, -0.837892, -0.330056, 1.310638, -0.846692, -0.68438, -0.68438, 0.197362, -0.180227, -0.122155, 0.009918, -0.219801, -0.138959, 0.116606, 0.116606, 0.116606, 0.123279, 0.12629, 0.12629, 0.395342, 0.395342, 0.10658, 0.10658, 0.10658, 0.101543, 0.101543, 0.101543]"
N=c1nc(N)nc2n1N=C(c1ccc(Br)cc1)CS2,"[-0.905744, 0.590348, -0.717286, 0.667716, -0.643663, -0.581713, 0.316175, -0.004886, -0.286257, 0.236755, 0.011955, -0.092642, -0.140895, 0.122065, -0.140003, -0.140895, -0.092642, -0.24159, 0.01483, 0.362399, 0.398406, 0.398406, 0.125384, 0.138017, 0.138017, 0.125384, 0.171177, 0.171177]"
CC(C)CC([NH3+])c1cnc2c(Cl)cc(C(F)(F)F)cn12,"[-0.366223, 0.132005, -0.366223, -0.229823, 0.154224, -0.463021, 0.015225, -0.01048, -0.516102, 0.237051, 0.069284, -0.067021, -0.145632, -0.160156, 0.758889, -0.245992, -0.245992, -0.245992, -0.001743, 0.023377, 0.103573, 0.103573, 0.103573, 0.047533, 0.103573, 0.103573, 0.103573, 0.100666, 0.100666, 0.115224, 0.396235, 0.396235, 0.396235, 0.160127, 0.172649, 0.167338]"
Brc1cc2nc(-c3ncsn3)ncc2o1,"[-0.007585, 0.242617, -0.308067, 0.234588, -0.430695, 0.322169, 0.320813, -0.417011, 0.053146, 0.264149, -0.462224, -0.409781, 0.070987, 0.132981, -0.16738, 0.214592, 0.196027, 0.150674]"
O=C([O-])C#CC1[NH2+]CCc2cc(OC(F)(F)F)ccc21,"[-0.801822, 0.781372, -0.797362, -0.235607, -0.06081, 0.138471, -0.208375, 2.5e-05, -0.199581, 0.090246, -0.252637, 0.284521, -0.397971, 0.971313, -0.260413, -0.260413, -0.260413, -0.223153, -0.09349, -0.025679, 0.165257, 0.370644, 0.370644, 0.117378, 0.117378, 0.117237, 0.117237, 0.15853, 0.151148, 0.126321]"
COC(=O)C1CCc2c(nc(N)n2C(C)(C)C)C1,"[-0.130389, -0.264783, 0.629941, -0.61084, -0.117673, -0.13221, -0.162288, 0.027958, 0.116266, -0.714621, 0.490703, -0.732315, -0.168471, 0.3728, -0.416663, -0.416663, -0.416663, -0.18019, 0.113287, 0.113287, 0.113287, 0.103396, 0.090691, 0.090691, 0.089522, 0.089522, 0.35616, 0.35616, 0.1248, 0.1248, 0.1248, 0.1248, 0.1248, 0.1248, 0.1248, 0.1248, 0.1248, 0.093448, 0.093448]"
O=C(Nc1cc(=O)oc2ccccc12)c1cccnc1Cl,"[-0.534747, 0.582096, -0.382116, 0.321611, -0.40762, 0.645791, -0.667951, -0.269881, 0.266405, -0.204478, -0.050191, -0.111241, -0.102284, -0.112446, -0.150337, -0.036076, -0.140609, 0.133339, -0.416454, 0.289429, -0.110421, 0.326327, 0.175404, 0.151285, 0.122444, 0.122705, 0.139028, 0.160767, 0.143464, 0.116759]"
COCCNc1[nH+]cccc1-c1noc(C2CCC[NH+]2C)n1,"[-0.141714, -0.25557, 0.028276, -0.017337, -0.333837, 0.376158, -0.240271, 0.123018, -0.185665, 0.008972, -0.124764, 0.315314, -0.262304, -0.072498, 0.370367, 0.032591, -0.169288, -0.137193, -0.039214, 0.02565, -0.248271, -0.457701, 0.101459, 0.101459, 0.101459, 0.078236, 0.078236, 0.115973, 0.115973, 0.321647, 0.306627, 0.167691, 0.157792, 0.146805, 0.167479, 0.110195, 0.110195, 0.098409, 0.098409, 0.121055, 0.121055, 0.353384, 0.143914, 0.143914, 0.143914]"
CCOC(=O)C1=C(C)N=C(C(=O)C(C)[NH+]2CC(C)OC(C)C2)C1C,"[-0.363961, 0.120833, -0.273304, 0.616632, -0.625528, -0.212659, 0.318783, -0.409933, -0.405176, 0.168796, 0.397464, -0.415881, 0.035161, -0.39825, -0.010436, -0.124734, 0.241411, -0.408483, -0.370301, 0.241411, -0.408483, -0.124734, -0.00698, -0.348454, 0.118923, 0.118923, 0.118923, 0.07098, 0.07098, 0.14364, 0.14364, 0.14364, 0.149467, 0.148224, 0.148224, 0.148224, 0.323504, 0.134355, 0.134355, 0.054441, 0.126926, 0.126926, 0.126926, 0.054441, 0.126926, 0.126926, 0.126926, 0.134355, 0.134355, 0.138292, 0.124454, 0.124454, 0.124454]"
CC(c1ccccn1)N(C1CC1)S(=O)(=O)N(C)C,"[-0.399061, 0.121611, 0.216304, -0.161307, -0.029892, -0.14493, 0.102648, -0.44527, -0.339669, 0.09385, -0.24241, -0.24241, 1.2097, -0.639027, -0.639027, -0.213876, -0.214941, -0.214941, 0.127267, 0.127267, 0.127267, 0.066585, 0.129427, 0.121961, 0.127556, 0.091073, 0.074754, 0.123513, 0.123513, 0.123513, 0.123513, 0.115906, 0.115906, 0.115906, 0.115906, 0.115906, 0.115906]"
COc1cc(N)cc2cc(C(O)C3CCC[NH2+]C3)oc12,"[-0.126527, -0.227396, 0.191025, -0.37878, 0.315647, -0.729696, -0.330722, 0.054943, -0.304072, 0.169709, 0.171632, -0.618896, -0.060649, -0.163597, -0.153025, -0.004481, -0.192304, -0.030889, -0.214631, 0.041624, 0.108045, 0.108045, 0.108045, 0.146895, 0.354564, 0.354564, 0.136239, 0.166897, 0.064431, 0.448134, 0.083197, 0.085152, 0.085152, 0.094881, 0.094881, 0.100549, 0.100549, 0.373009, 0.373009, 0.102425, 0.102425]"
Nc1oc(C(F)(F)F)cc1C(=O)C1CCCCC1,"[-0.623426, 0.496129, -0.20319, -0.067937, 0.745063, -0.251512, -0.251512, -0.251512, -0.159468, -0.283945, 0.456929, -0.605898, -0.090298, -0.1393, -0.123165, -0.12408, -0.123165, -0.1393, 0.391768, 0.391768, 0.173364, 0.08416, 0.072335, 0.072335, 0.069003, 0.069003, 0.066586, 0.066586, 0.069003, 0.069003, 0.072335, 0.072335]"
NC(=O)CSc1nc(Cc2ccccc2)nc2c1SCCC2,"[-0.67869, 0.680077, -0.719659, -0.298399, -0.03863, 0.197323, -0.41873, 0.441009, -0.271748, 0.121196, -0.156406, -0.092957, -0.111052, -0.092957, -0.156406, -0.518887, 0.295048, -0.120922, -0.078801, -0.132361, -0.108068, -0.200093, 0.349359, 0.349359, 0.172406, 0.172406, 0.119399, 0.119399, 0.10634, 0.109283, 0.104933, 0.109283, 0.10634, 0.118899, 0.118899, 0.092389, 0.092389, 0.109515, 0.109515]"
N#Cc1nc(N)n(CCCSc2ccccc2Cl)c1C#N,"[-0.456029, 0.305085, 0.114668, -0.56142, 0.524751, -0.683336, -0.077639, -0.033512, -0.138311, -0.129239, -0.164741, 0.008332, -0.108085, -0.099535, -0.067991, -0.161165, 0.12106, -0.134356, -0.001883, 0.286731, -0.45471, 0.390761, 0.390761, 0.119964, 0.119964, 0.092361, 0.092361, 0.104211, 0.104211, 0.118639, 0.117095, 0.120381, 0.140616]"
[O-][N+](=O)c1c(O)c(NC(=O)C)cc([N+]([O-])=O)c1C([O-])=O,"[-0.390845, 0.622403, -0.384431, -0.067871, 0.238873, -0.49471, 0.143986, -0.384848, 0.658012, -0.567633, -0.499442, -0.197141, 0.030967, 0.608022, -0.399764, -0.403373, -0.111177, 0.685948, -0.764563, -0.766254, 0.386554, 0.36558, 0.169375, 0.158695, 0.173478, 0.190159]"
Cc1nc2oc(C(=O)N3CCCC3)c(N)c2c2c1CCCC2,"[-0.40335, 0.305448, -0.541248, 0.37668, -0.214428, -0.103947, 0.438205, -0.699219, -0.141544, -0.010225, -0.133895, -0.136011, -0.015334, 0.241002, -0.596441, -0.210035, 0.125576, -0.072801, -0.14396, -0.125555, -0.117789, -0.168962, 0.134085, 0.128686, 0.132893, 0.066303, 0.062324, 0.077005, 0.083803, 0.082398, 0.0768, 0.063446, 0.071207, 0.341662, 0.357704, 0.084795, 0.082832, 0.075175, 0.075185, 0.074514, 0.073654, 0.101534, 0.101827]"
CC1CCC2=c3ccccc3=NC2C2([NH2+]1)C(=O)Nc1ccccc12,"[-0.397705, 0.208272, -0.192674, -0.175915, 0.084534, -0.04978, -0.100351, -0.105273, -0.035879, -0.186945, 0.266364, -0.54092, 0.02902, 0.093261, -0.284189, 0.523988, -0.591132, -0.389466, 0.211308, -0.193552, -0.06667, -0.11766, -0.091326, -0.098628, 0.134556, 0.133075, 0.132175, 0.086819, 0.120338, 0.110844, 0.115597, 0.118391, 0.119092, 0.117278, 0.119041, 0.130895, 0.149169, 0.370233, 0.363951, 0.394453, 0.14238, 0.114159, 0.111369, 0.117499]"
O=C(c1ccccc1)n1nnc2ccccc2c1=O,"[-0.506262, 0.543447, -0.079847, -0.103082, -0.088887, -0.073335, -0.088887, -0.103082, -0.110699, -0.020871, -0.232684, 0.179052, -0.134551, -0.040623, -0.06932, -0.069477, -0.104307, 0.51714, -0.560792, 0.129595, 0.119709, 0.116997, 0.119709, 0.129595, 0.142031, 0.127301, 0.131939, 0.130194]"
Clc1ccc(-n2ncnc2C2CC23CC[NH2+]CC3)cc1Cl,"[-0.103558, 0.088013, -0.121105, -0.146538, 0.157722, 0.076576, -0.388854, 0.175664, -0.524603, 0.308382, -0.166389, -0.288086, 0.147386, -0.208031, 0.010418, -0.192354, 0.010418, -0.208031, -0.208383, 0.105003, -0.093945, 0.15698, 0.141015, 0.146811, 0.134206, 0.132286, 0.132286, 0.103163, 0.103163, 0.103028, 0.103028, 0.368777, 0.368777, 0.103028, 0.103028, 0.103163, 0.103163, 0.164392]"
C[NH+]1Cc2cc3c(c(Br)c2C(O)C1)OCO3,"[-0.240219, 0.04485, -0.079942, 0.058549, -0.250538, 0.187017, 0.103598, -0.028432, -0.060226, -0.095174, 0.214618, -0.611643, -0.096486, -0.255827, 0.231148, -0.25401, 0.144975, 0.144975, 0.144975, 0.344727, 0.137608, 0.137608, 0.162675, 0.05387, 0.416915, 0.12839, 0.12839, 0.093802, 0.093802]"
Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O,"[-0.202599, -0.170572, 0.490932, -0.592231, -0.162135, 0.282826, -0.54091, 0.384418, -0.069286, -0.083105, -0.016138, -0.483665, 0.139905, -0.017326, -0.071689, 0.06188, -0.143856, -0.08616, -0.101573, -0.090217, -0.144937, -0.11124, -0.20135, 0.594929, -0.649358, 0.12605, 0.12605, 0.12605, 0.134419, 0.137426, 0.156157, 0.122086, 0.122086, 0.108404, 0.11121, 0.109365, 0.11121, 0.108404, 0.12818, 0.12818, 0.12818]"
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,"[-0.655587, 0.22732, 0.092769, -0.363511, -0.046358, -0.028425, -0.02009, -0.035028, 0.051849, -0.189665, -0.143753, -0.236921, 0.271218, -0.6896, -0.209664, -0.147288, -0.154747, -0.178113, -0.154769, -0.205843, 0.437239, 0.018839, 0.104587, 0.104587, 0.104587, 0.053586, 0.060305, 0.054567, 0.064165, 0.092915, 0.079498, 0.079498, 0.089173, 0.089173, 0.025348, 0.444949, 0.085974, 0.085974, 0.076203, 0.076203, 0.070861, 0.070861, 0.070767, 0.070767, 0.072119, 0.072119, 0.080671, 0.080671]"
CC(=CC(=O)N(C)c1nc(C)cs1)c1ccccc1,"[-0.380982, 0.186458, -0.350934, 0.569636, -0.583443, -0.126376, -0.203211, 0.281178, -0.517271, 0.294998, -0.393927, -0.325908, 0.042772, 0.049388, -0.141261, -0.096319, -0.10648, -0.091316, -0.143967, 0.13099, 0.13099, 0.13099, 0.157301, 0.122519, 0.122519, 0.122519, 0.130283, 0.130283, 0.130283, 0.179519, 0.112085, 0.108446, 0.107709, 0.108446, 0.112085]"
[NH3+]C(CO)c1cc2cccc(Br)c2o1,"[-0.457642, 0.101787, 0.069349, -0.612043, 0.176498, -0.28655, 0.03447, -0.132208, -0.100016, -0.145062, 0.013355, -0.098188, 0.144703, -0.195969, 0.402159, 0.402159, 0.402159, 0.128363, 0.074816, 0.074816, 0.44759, 0.175823, 0.128389, 0.119344, 0.131898]"
Cc1c(N2CC[NH+](CC(=O)[O-])CC2)c2ccccc2n1C,"[-0.374804, 0.105854, -0.050303, -0.207822, -0.051473, -0.056251, 0.021105, -0.215269, 0.716246, -0.780948, -0.815508, -0.056251, -0.051473, -0.066175, -0.141417, -0.147691, -0.125348, -0.200026, 0.099958, -0.027602, -0.214821, 0.128766, 0.128766, 0.128766, 0.08694, 0.08694, 0.122605, 0.122605, 0.331854, 0.150615, 0.150615, 0.122605, 0.122605, 0.08694, 0.08694, 0.105303, 0.10229, 0.102251, 0.12055, 0.117354, 0.117354, 0.117354]"
COc1ccc(OC)c(CCNC(=O)c2ccc([N+](=O)[O-])cc2F)c1,"[-0.127837, -0.263261, 0.239965, -0.227267, -0.208239, 0.174826, -0.219994, -0.131415, 0.024967, -0.182372, 0.045224, -0.39119, 0.56412, -0.673546, -0.132031, -0.069202, -0.125037, 0.08839, 0.593535, -0.409475, -0.411178, -0.245618, 0.294983, -0.140297, -0.269496, 0.099567, 0.099632, 0.111393, 0.126503, 0.124664, 0.098568, 0.09871, 0.110033, 0.102509, 0.088239, 0.076175, 0.070958, 0.366801, 0.154115, 0.148857, 0.189051, 0.135674]"
Cc1oc(NC(=O)C(C)n2c(N)nnc2SCC#N)c(C#N)c1C,"[-0.398009, 0.207142, -0.213048, 0.385664, -0.417505, 0.554174, -0.55644, 0.061524, -0.388086, -0.157325, 0.509709, -0.692221, -0.480275, -0.369465, 0.184189, -0.023188, -0.226401, 0.385833, -0.525051, -0.22814, 0.375403, -0.554371, -0.004129, -0.33801, 0.141495, 0.141495, 0.141495, 0.374832, 0.148571, 0.129908, 0.129908, 0.129908, 0.391047, 0.391047, 0.203629, 0.203629, 0.127022, 0.127022, 0.127022]"
O=C(COCC1CCOC1)Cc1ccc(F)cc1,"[-0.547109, 0.53598, -0.091752, -0.317073, 0.025255, -0.030679, -0.187407, 0.082065, -0.376584, 0.048412, -0.321188, 0.092861, -0.123261, -0.230404, 0.292619, -0.17374, -0.232113, -0.122821, 0.115069, 0.115069, 0.070505, 0.070505, 0.067467, 0.091672, 0.091672, 0.056178, 0.056178, 0.057803, 0.057803, 0.145611, 0.145611, 0.121048, 0.146851, 0.146851, 0.121048]"
O=c1[nH]c(C)c(C(=O)N)cc1CCc1oc2c(n1)cccc2,"[-0.713602, 0.526312, -0.351673, 0.313711, -0.417288, -0.215865, 0.650644, -0.72724, -0.681691, -0.086728, -0.061092, -0.123113, -0.237306, 0.456511, -0.234325, 0.177613, 0.135287, -0.544848, -0.153231, -0.110518, -0.094449, -0.192506, 0.373698, 0.137376, 0.149666, 0.148504, 0.391882, 0.394749, 0.135996, 0.093874, 0.095758, 0.13341, 0.130705, 0.13021, 0.110109, 0.115124, 0.144336]"
Cn1cnc(-c2noc(CC3C(=O)NCC[NH+]3C3CCCC3)n2)c1,"[-0.242392, 0.107759, 0.10229, -0.521183, 0.069302, 0.319644, -0.34081, -0.09334, 0.475907, -0.297279, -0.001117, 0.52949, -0.640149, -0.384701, 0.003485, -0.073308, -0.063787, 0.11689, -0.187818, -0.121228, -0.121228, -0.187818, -0.557968, -0.120972, 0.132475, 0.132475, 0.132475, 0.15252, 0.183689, 0.183689, 0.131759, 0.387069, 0.107495, 0.107495, 0.139581, 0.139581, 0.328931, 0.095588, 0.104324, 0.104324, 0.072289, 0.072289, 0.072289, 0.072289, 0.104324, 0.104324, 0.169055]"
C=CCn1nnc(NS(=O)(=O)c2ccc(C)cc2)n1,"[-0.314091, -0.057376, -0.076581, 0.288658, -0.152872, -0.406602, 0.496153, -0.565165, 1.227246, -0.62049, -0.618653, -0.150058, -0.057551, -0.151869, 0.208316, -0.388496, -0.14856, -0.056763, -0.452667, 0.144862, 0.144862, 0.108835, 0.131068, 0.131068, 0.402274, 0.136539, 0.133243, 0.13163, 0.13163, 0.13163, 0.133243, 0.136539]"
O=C1N(CC[NH+](C)C)C(=O)c2c3c(cc4c2cccc4)ccc(N)c31,"[-0.606947, 0.498663, -0.191511, -0.055337, -0.067387, 0.077436, -0.243317, -0.250526, 0.50071, -0.585417, -0.180535, 0.069717, 0.039827, -0.1321, 0.046143, 0.080136, -0.154698, -0.079804, -0.10788, -0.133728, -0.078975, -0.211859, 0.36064, -0.578092, -0.279331, 0.111768, 0.102213, 0.115985, 0.116747, 0.339951, 0.149957, 0.140863, 0.144886, 0.152136, 0.150227, 0.143002, 0.13207, 0.105431, 0.11231, 0.111773, 0.11692, 0.132598, 0.149505, 0.35076, 0.385073]"
O=C([O-])c1coc2c1CCN(Cc1ccccc1)C2,"[-0.854913, 0.717709, -0.801887, -0.197449, 0.021345, -0.167971, 0.139469, -0.033506, -0.159632, -0.03596, -0.232006, -0.072953, 0.082862, -0.148563, -0.096408, -0.107913, -0.096408, -0.148563, -0.093144, 0.12886, 0.090537, 0.090537, 0.069246, 0.069246, 0.073684, 0.073684, 0.10502, 0.104873, 0.102939, 0.104873, 0.10502, 0.083686, 0.083686]"
O=S(=O)(c1cncc(Cl)c1)N1CCC(O)(C(F)(F)F)C1,"[-0.613523, 1.143793, -0.613523, -0.136679, 0.110084, -0.334314, 0.069266, 0.118476, -0.091593, -0.085938, -0.313443, 0.004213, -0.23418, 0.189079, -0.610822, 0.685519, -0.244777, -0.244777, -0.244777, -0.081733, 0.124069, 0.137538, 0.170738, 0.080954, 0.080954, 0.135915, 0.135915, 0.461889, 0.100838, 0.100838]"
Clc1ccc(C2N(O)C3(N(O)C2(C)C)C(=O)CCCC3)cc1,"[-0.158676, 0.155422, -0.171173, -0.093714, 0.063396, -0.017091, -0.099884, -0.430629, 0.124023, -0.109126, -0.468495, 0.244318, -0.411685, -0.396696, 0.472243, -0.562323, -0.252867, -0.106403, -0.127815, -0.187636, -0.123521, -0.166432, 0.133063, 0.110349, 0.071013, 0.41077, 0.418259, 0.107984, 0.121174, 0.117773, 0.112072, 0.118452, 0.11996, 0.106643, 0.112993, 0.078201, 0.083021, 0.083125, 0.075344, 0.093304, 0.097876, 0.121145, 0.132244]"
Cc1[nH]c(=O)c(C#N)cc1-c1ccn2ccnc2c1,"[-0.426058, 0.336884, -0.35286, 0.548832, -0.694613, -0.153789, 0.346537, -0.528315, -0.033684, -0.09958, 0.103212, -0.212987, 0.009133, 0.062824, -0.157865, 0.015239, -0.597865, 0.304366, -0.243899, 0.154514, 0.154514, 0.154514, 0.400231, 0.163429, 0.14536, 0.147758, 0.164619, 0.131645, 0.157907]"
COCc1nn(CCS(=O)c2ccccc2)c(=O)o1,"[-0.135217, -0.2812, -0.040722, 0.376444, -0.379142, -0.02902, -0.012626, -0.287182, 0.592624, -0.708932, -0.050266, -0.109076, -0.085966, -0.084, -0.085966, -0.109076, 0.648428, -0.589256, -0.285282, 0.100821, 0.100821, 0.100821, 0.11409, 0.11409, 0.114867, 0.114867, 0.14827, 0.14827, 0.123463, 0.118567, 0.114456, 0.118567, 0.123463]"
S1N2C(=O)[C@H]([C@H](O)C)[C@H]2S/C1=C/C(=O)OC(C)(C)C,"[0.114375, -0.264403, 0.549447, -0.523523, -0.235007, 0.316531, -0.648395, -0.427971, 0.079278, -0.001079, 0.056432, -0.37098, 0.65079, -0.579136, -0.343242, 0.450028, -0.430234, -0.434759, -0.431722, 0.150481, 0.057941, 0.437523, 0.129823, 0.127674, 0.129957, 0.12467, 0.175395, 0.124821, 0.129096, 0.124445, 0.127615, 0.121391, 0.131858, 0.132563, 0.126012, 0.122304]"
Cc1cc(C([NH3+])CCC(=O)[O-])c(Br)s1,"[-0.362073, 0.115959, -0.24222, -0.015582, 0.173624, -0.464615, -0.166295, -0.274073, 0.751132, -0.81804, -0.869952, -0.056965, -0.033629, 0.032147, 0.133436, 0.133436, 0.133436, 0.15438, 0.106358, 0.389126, 0.389126, 0.389126, 0.088221, 0.088221, 0.112859, 0.112859]"
ClN1C(C)(C)N(CCCS([O-])(=O)=O)C(=O)C1(C)C,"[-0.076984, -0.222005, 0.380356, -0.440944, -0.43842, -0.225292, 2.7e-05, -0.127907, -0.317762, 1.353416, -0.813065, -0.788513, -0.80943, 0.471601, -0.639099, 0.193944, -0.396966, -0.399724, 0.139683, 0.137769, 0.134527, 0.132716, 0.14162, 0.144335, 0.0911, 0.103133, 0.091757, 0.089282, 0.157985, 0.153593, 0.132031, 0.133852, 0.122434, 0.130309, 0.125071, 0.135569]"
Nc1cc(Cl)nc(-c2cccc(Br)n2)c1,"[-0.639026, 0.38265, -0.348728, 0.329676, -0.159409, -0.504869, 0.213243, 0.207837, -0.159499, -0.004392, -0.182677, 0.268864, -0.148098, -0.397614, -0.303242, 0.372818, 0.372818, 0.16729, 0.117677, 0.131889, 0.150128, 0.132666]"
CS(=O)(=O)Nc1cccc(O)c1Br,"[-0.57138, 1.327615, -0.673744, -0.673744, -0.586489, 0.213084, -0.21172, -0.054045, -0.234851, 0.305428, -0.549253, -0.088806, -0.102596, 0.214123, 0.214123, 0.214123, 0.384385, 0.137147, 0.114035, 0.149323, 0.473243]"
S=C1N(CC(=O)OCC)C(=O)C2N1Cc1c(cccc1)C2,"[-0.57552, 0.324704, -0.146901, -0.176509, 0.625039, -0.599792, -0.291876, 0.128989, -0.365314, 0.516441, -0.539814, 0.002302, -0.103498, -0.036879, 0.028138, 0.064128, -0.150493, -0.103811, -0.103071, -0.146491, -0.197416, 0.167779, 0.14438, 0.072377, 0.072566, 0.122913, 0.118185, 0.117854, 0.15011, 0.095596, 0.098961, 0.116313, 0.109777, 0.109991, 0.119963, 0.112945, 0.117936]"
CC(C[NH2+]C(C)(C)C)Sc1nnnn1C1CCCC1,"[-0.381145, 0.063631, -0.038837, -0.270222, 0.397581, -0.428188, -0.428188, -0.428188, -0.054018, 0.194797, -0.353961, -0.126618, -0.151963, 0.064284, 0.119939, -0.174729, -0.115581, -0.115581, -0.174729, 0.129141, 0.129141, 0.129141, 0.110321, 0.124632, 0.124632, 0.355764, 0.355764, 0.13528, 0.13528, 0.13528, 0.13528, 0.13528, 0.13528, 0.13528, 0.13528, 0.13528, 0.082229, 0.088119, 0.088119, 0.072739, 0.072739, 0.072739, 0.072739, 0.088119, 0.088119]"
Brc1c(N)c(Nc2ncnc3c2cncc3)ccc1,"[-0.122696, 0.002573, 0.15963, -0.678455, 0.13367, -0.411011, 0.430885, -0.486855, 0.306627, -0.480583, 0.286243, -0.14683, 0.130651, -0.399675, 0.117706, -0.210563, -0.200883, -0.098333, -0.1675, 0.344569, 0.344569, 0.327291, 0.105426, 0.102537, 0.111384, 0.151078, 0.110714, 0.113862, 0.123967]"
O=C1n2c3c(nc2C2(C)C(C)(C)C1CC2)cccc3,"[-0.563498, 0.565556, -0.198998, 0.110694, 0.155647, -0.515351, 0.316931, 0.054576, -0.36909, 0.178709, -0.380096, -0.397168, -0.180992, -0.143168, -0.177201, -0.162824, -0.100501, -0.099501, -0.166012, 0.116777, 0.124149, 0.11705, 0.123981, 0.121797, 0.11777, 0.111033, 0.126923, 0.12271, 0.116549, 0.093595, 0.102055, 0.097007, 0.099381, 0.1301, 0.112149, 0.11399, 0.125276]"
CC1(C)CCCN1c1ccc(S(N)(=O)=O)cc1N,"[-0.420627, 0.318909, -0.420627, -0.200012, -0.141531, -0.01683, -0.159669, 0.138901, -0.20442, -0.087906, -0.191361, 1.288499, -0.847712, -0.697981, -0.697981, -0.196044, 0.189439, -0.706076, 0.120785, 0.120785, 0.120785, 0.120785, 0.120785, 0.120785, 0.093785, 0.093785, 0.083025, 0.083025, 0.068677, 0.068677, 0.121947, 0.119761, 0.399878, 0.399878, 0.135867, 0.330007, 0.330007]"
O=C(Nc1ccc2c(c1)OCCO2)C1CCCC2=c3ccccc3=NC12,"[-0.607038, 0.559399, -0.425844, 0.2484, -0.217462, -0.184331, 0.123507, 0.163744, -0.309657, -0.270834, 0.024666, 0.015964, -0.277653, -0.133688, -0.142708, -0.116135, -0.1747, 0.094971, -0.063754, -0.101913, -0.118634, -0.042682, -0.192744, 0.265551, -0.607848, 0.095267, 0.369335, 0.121229, 0.140619, 0.161301, 0.093373, 0.093373, 0.093373, 0.093373, 0.111516, 0.088332, 0.088332, 0.080901, 0.080901, 0.105818, 0.105818, 0.114432, 0.114099, 0.116755, 0.122907, 0.100368]"
COc1ncnc(OC)c1C(=O)N(C)Cc1ccccc1Cl,"[-0.12904, -0.19869, 0.458075, -0.519201, 0.318579, -0.519201, 0.458075, -0.19869, -0.12904, -0.355742, 0.533774, -0.67782, -0.114499, -0.224504, -0.060204, 0.016196, -0.132486, -0.101402, -0.077309, -0.164409, 0.105368, -0.100102, 0.11266, 0.11266, 0.11266, 0.10531, 0.11266, 0.11266, 0.11266, 0.116435, 0.116435, 0.116435, 0.10075, 0.10075, 0.119829, 0.111999, 0.116433, 0.131936]"
Cc1nc(-c2ccccc2)cc2nnc(C(C)[NH3+])n12,"[-0.466757, 0.469003, -0.473029, 0.247525, 0.020505, -0.130359, -0.092828, -0.092661, -0.091118, -0.125966, -0.273461, 0.329441, -0.399408, -0.295877, 0.215762, 0.165791, -0.405076, -0.470761, -0.137925, 0.166431, 0.158574, 0.179914, 0.117106, 0.111868, 0.11027, 0.110494, 0.110345, 0.18035, 0.117886, 0.136395, 0.142813, 0.14055, 0.399468, 0.420821, 0.403915]"
[O]N1N=C([N]COCCC(C)C)N(O)c2c1cccc2,"[-0.451413, 0.513249, -0.426288, 0.417811, -0.54961, 0.201213, -0.381105, 0.069897, -0.199559, 0.129953, -0.364563, -0.364563, 0.044841, -0.409062, 0.118136, -0.002307, -0.100782, -0.098743, -0.023227, -0.171667, 0.063421, 0.063421, 0.056941, 0.056941, 0.082522, 0.082522, 0.040491, 0.101779, 0.101779, 0.101779, 0.101779, 0.101779, 0.101779, 0.439686, 0.144897, 0.13151, 0.129843, 0.144922]"
COc1c2c(cc3oc(CO)cc(=O)c13)OC(C(C)(C)O)C2,"[-0.124048, -0.265701, 0.243655, -0.127215, 0.28651, -0.348096, 0.294231, -0.186063, 0.287892, 0.035791, -0.596299, -0.392692, 0.490699, -0.624178, -0.274438, -0.276139, 0.12334, 0.384751, -0.433685, -0.439934, -0.670829, -0.196323, 0.102903, 0.102903, 0.102903, 0.178978, 0.099651, 0.099651, 0.442533, 0.163997, 0.077688, 0.127435, 0.127435, 0.127435, 0.127435, 0.127435, 0.127435, 0.43794, 0.117505, 0.117505]"
Cc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1,"[-0.379645, 0.162425, -0.156678, -0.120327, -0.03715, 0.415492, -0.642151, -0.298011, 0.003362, 0.216111, -0.321009, 0.258715, -0.39194, -0.39194, -0.262899, 0.372164, -0.573902, 0.333615, -0.573959, -0.120327, -0.156678, 0.120136, 0.120136, 0.120136, 0.115634, 0.113397, 0.34665, 0.058063, 0.120156, 0.120156, 0.120156, 0.120156, 0.120156, 0.120156, 0.360306, 0.360306, 0.113397, 0.115634]"
Cc1ccc(C2CC2C(=O)NCC(C)(C)C(N)=O)s1,"[-0.358554, 0.092395, -0.209666, -0.181432, 0.017947, -0.039438, -0.240363, -0.170911, 0.594332, -0.690065, -0.389848, -0.020112, 0.080254, -0.37339, -0.386479, 0.608414, -0.694764, -0.707005, -0.03467, 0.123036, 0.132814, 0.12249, 0.130091, 0.129375, 0.099647, 0.123728, 0.126637, 0.136311, 0.316635, 0.077044, 0.079123, 0.110714, 0.12255, 0.118027, 0.123264, 0.130399, 0.12413, 0.392635, 0.384708]"
CCc1nsc(N(C)Cc2cn(C)nc2C(F)(F)F)n1,"[-0.307976, -0.161421, 0.444473, -0.556426, 0.098192, 0.27768, -0.06751, -0.218401, -0.054276, -0.03288, -0.125892, 0.267089, -0.262675, -0.377261, -0.104379, 0.776548, -0.249145, -0.259279, -0.248018, -0.549708, 0.107726, 0.107726, 0.107726, 0.104482, 0.104482, 0.120973, 0.120973, 0.120973, 0.116716, 0.116716, 0.166736, 0.138679, 0.138679, 0.138679]"
[S@@+]1(O)C[C@@H](SC2=C(C([O-])=O)N3[C@H](S2)[C@@H]([C@H](O)C)C3=O)CC1,"[0.721639, -0.665202, -0.272094, 0.054841, -0.102018, -0.069207, -0.008739, 0.673195, -0.730793, -0.647864, -0.22523, 0.081112, -0.093603, -0.245317, 0.312088, -0.65214, -0.401261, 0.547747, -0.490156, -0.144975, -0.235866, 0.496224, 0.155132, 0.172431, 0.133636, 0.124213, 0.156351, 0.042824, 0.448776, 0.12126, 0.123069, 0.119719, 0.109202, 0.108361, 0.116001, 0.166644]"
Brc1cc(-c2ccc3n2CCO3)cnn1,"[-0.101556, 0.241554, -0.175093, 0.087216, 0.038304, -0.191225, -0.330971, 0.321846, -0.095235, -0.053313, 0.056195, -0.280081, 0.018571, -0.225252, -0.32261, 0.166798, 0.145549, 0.162501, 0.108123, 0.108123, 0.098006, 0.098006, 0.124544]"
NC1=NC2(C(=O)Nc3cc(F)cc(F)c32)n2c(nc3ccccc23)N1,"[-0.669354, 0.661353, -0.737172, 0.506552, -0.676236, 0.176294, -0.172084, -0.119945, -0.109189, -0.17996, 0.100691, -0.212826, 0.281943, -0.483127, 0.500173, -0.567518, -0.386623, 0.272609, -0.351358, 0.360969, -0.152895, -0.400572, 0.344319, -0.13343, -0.290223, 0.402457, 0.401293, 0.125261, 0.107519, 0.110017, 0.112199, 0.398368, 0.396655, 0.188873, 0.194968]"
CC(C)(C(=O)[O-])n1nnc(-c2nc(-c3ccccc3)no2)c1N,"[-0.395927, 0.178911, -0.395927, 0.647667, -0.779247, -0.756495, 0.005103, -0.137986, -0.297878, -0.113642, 0.401772, -0.550726, 0.327836, 0.014221, -0.109499, -0.092306, -0.08431, -0.092306, -0.109499, -0.347623, -0.079356, 0.334795, -0.631929, 0.128412, 0.128412, 0.128412, 0.128412, 0.128412, 0.128412, 0.111189, 0.115142, 0.113594, 0.115142, 0.111189, 0.363812, 0.363812]"
Clc1ncnc(Cl)c1I,"[-0.064272, 0.332354, -0.42037, 0.310629, -0.42037, 0.332354, -0.064272, -0.15665, 0.020415, 0.130179]"
S(=O)(=O)(N(OC)C)c1cc2c(cc1)N1C(C(=O)N2)CCC1,"[1.115884, -0.633838, -0.64629, -0.145204, -0.192398, -0.151535, -0.252896, -0.147414, -0.167408, 0.149512, 0.121569, -0.178537, -0.076523, -0.127868, 0.004113, 0.558648, -0.674654, -0.39115, -0.161909, -0.132472, -0.017495, 0.091622, 0.123598, 0.10789, 0.143613, 0.135328, 0.112182, 0.161803, 0.138378, 0.12802, 0.093728, 0.395937, 0.096814, 0.091919, 0.083905, 0.093019, 0.070755, 0.079357]"
Brc1nccc(OC2CC2)c1Br,"[-0.113086, 0.232736, -0.400619, 0.144761, -0.240617, 0.278375, -0.289929, 0.172436, -0.273303, -0.273303, -0.081104, -0.035597, 0.11085, 0.175678, 0.087601, 0.126279, 0.126279, 0.126279, 0.126279]"
CCC(C)Cn1nnc(-c2ccc(C(=O)OC)cc2)n1,"[-0.324087, -0.102589, 0.058842, -0.363845, -0.12006, 0.291358, -0.153218, -0.318577, 0.261414, 0.043842, -0.106073, -0.077375, -0.074314, 0.598597, -0.614936, -0.24151, -0.126109, -0.074047, -0.109637, -0.35202, 0.100858, 0.100858, 0.100858, 0.071794, 0.071794, 0.056389, 0.10966, 0.10966, 0.10966, 0.122448, 0.122448, 0.121292, 0.122699, 0.11331, 0.11331, 0.11331, 0.122699, 0.121292]"
[NH3+]C1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1,"[-0.505326, 0.340074, -0.149283, -0.105732, 0.102732, 0.072467, -0.37969, 0.079511, -0.069931, 0.495538, -0.659584, -0.129662, -0.076655, 0.037442, -0.34232, 0.037442, -0.076655, -0.095064, -0.214687, -0.117955, -0.126987, -0.117955, -0.214687, 0.405284, 0.405284, 0.405284, 0.114076, 0.111221, 0.102414, 0.102414, 0.080064, 0.080064, 0.080064, 0.080064, 0.102414, 0.102414, 0.158414, 0.109617, 0.109617, 0.077356, 0.077356, 0.069799, 0.069799, 0.077356, 0.077356, 0.109617, 0.109617]"
N#CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1Cl,"[-0.565708, 0.395821, -0.186306, -0.068821, -0.327006, 1.159165, -0.675047, -0.663239, -0.137941, -0.154241, 0.168584, -0.116769, -0.141679, -0.061778, 0.705684, -0.794226, -0.797988, 0.120833, -0.073984, 0.162682, 0.162682, 0.09334, 0.09334, 0.187634, 0.187634, 0.169044, 0.158292]"
Clc1ccc(S(=O)(=O)Cc2ncn(C)c2[N+]([O-])=O)cc1,"[-0.123502, 0.182052, -0.149902, -0.047454, -0.131385, 1.134744, -0.639462, -0.657115, -0.381168, 0.22027, -0.476196, 0.147571, 0.074959, -0.244569, -0.022803, 0.585558, -0.41248, -0.422795, -0.052909, -0.147558, 0.154196, 0.137186, 0.198539, 0.186525, 0.171971, 0.149127, 0.139327, 0.131503, 0.142194, 0.153574]"
CC(C)(C)c1cc(N2CCC(C(N)=O)C2)nc(C(C)(C)C)n1,"[-0.373885, 0.200951, -0.373885, -0.373885, 0.267305, -0.364315, 0.361325, -0.139606, -0.006965, -0.156147, -0.097436, 0.636975, -0.702895, -0.722187, -0.035736, -0.49885, 0.374326, 0.190157, -0.372954, -0.372954, -0.372954, -0.465944, 0.10809, 0.10809, 0.10809, 0.10809, 0.10809, 0.10809, 0.10809, 0.10809, 0.10809, 0.131372, 0.067105, 0.067105, 0.092522, 0.092522, 0.097793, 0.390393, 0.390393, 0.072375, 0.072375, 0.105866, 0.105866, 0.105866, 0.105866, 0.105866, 0.105866, 0.105866, 0.105866, 0.105866]"
COc1cc(C(=O)NCC2COc3ccccc3O2)cc(OC)c1C,"[-0.131952, -0.220084, 0.223123, -0.297264, -0.001134, 0.567054, -0.680893, -0.393959, -0.032631, 0.132194, -0.017598, -0.268317, 0.143093, -0.199854, -0.116231, -0.112611, -0.200739, 0.147381, -0.285209, -0.297264, 0.223123, -0.220084, -0.131952, -0.065228, -0.34477, 0.107035, 0.107035, 0.107035, 0.134167, 0.361726, 0.098738, 0.098738, 0.068092, 0.102838, 0.102838, 0.134413, 0.109396, 0.109396, 0.135407, 0.134167, 0.107035, 0.107035, 0.107035, 0.116562, 0.116562, 0.116562]"
OC(c1cccs1)C1(c2ccccc2)CCOCC1,"[-0.603479, 0.192561, -0.044414, -0.168403, -0.116953, -0.212165, 0.051718, 0.063189, 0.047099, -0.139889, -0.094166, -0.110674, -0.094166, -0.139889, -0.224531, 0.079421, -0.369954, 0.079421, -0.224531, 0.445305, 0.057028, 0.122171, 0.123038, 0.158761, 0.106145, 0.103263, 0.104303, 0.103263, 0.106145, 0.090214, 0.090214, 0.059881, 0.059881, 0.059881, 0.059881, 0.090214, 0.090214]"
Clc1c(Cl)ccc(NC(=S)NC=C(C(=O)N)C(=O)N)c1,"[-0.107178, 0.106755, 0.076854, -0.11327, -0.122351, -0.169524, 0.245575, -0.330982, 0.437006, -0.599587, -0.302312, 0.158086, -0.325156, 0.637375, -0.703754, -0.69345, 0.629005, -0.672503, -0.674677, -0.246343, 0.146459, 0.126364, 0.35998, 0.310908, 0.118727, 0.392095, 0.389357, 0.350028, 0.394226, 0.182288]"
CC(C)(C)N1C(=O)NC2C1NC(=O)N2C(C)(C)C,"[-0.416532, 0.380867, -0.416532, -0.416532, -0.335215, 0.672304, -0.69014, -0.530354, 0.209959, 0.209959, -0.530354, 0.672304, -0.69014, -0.335215, 0.380867, -0.416532, -0.416532, -0.416532, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.351012, 0.082155, 0.082155, 0.351012, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223, 0.123223]"
S(=O)(=O)(NC(=O)[C@H](SC)C)CCc1ccccc1,"[1.295808, -0.638055, -0.638055, -0.574448, 0.609859, -0.624359, -0.071098, -0.142522, -0.349153, -0.341996, -0.332742, -0.140413, 0.108443, -0.155495, -0.096449, -0.108974, -0.096449, -0.155495, 0.401144, 0.150862, 0.144297, 0.144297, 0.144297, 0.124033, 0.124033, 0.124033, 0.172062, 0.172062, 0.098615, 0.098615, 0.115626, 0.107776, 0.106438, 0.107776, 0.115626]"
CC(=CC(=O)[O-])c1sc(C)nc1-c1c(C)nn(C)c1C,"[-0.372272, 0.163018, -0.324273, 0.758604, -0.834036, -0.819905, -0.082027, -0.009995, 0.283279, -0.395991, -0.488725, 0.178577, -0.203614, 0.229483, -0.379209, -0.526031, 0.180221, -0.248504, 0.154719, -0.385146, 0.125714, 0.125714, 0.125714, 0.146298, 0.144746, 0.144746, 0.144746, 0.124575, 0.124575, 0.124575, 0.127727, 0.127727, 0.127727, 0.135749, 0.135749, 0.135749]"
O=C(OC)C1=C[C@]2(c3c(cccc3)C[C@@H](OC)[C@H]2C)[C@H]2C=C[C@@H]1C2,"[-0.617887, 0.597893, -0.254284, -0.120694, -0.103928, -0.087295, 0.056385, 0.005213, 0.075569, -0.156012, -0.10747, -0.108208, -0.141002, -0.240506, 0.169034, -0.314553, -0.132806, -0.031318, -0.351021, -0.018858, -0.161079, -0.140768, 0.023041, -0.18513, 0.108521, 0.108521, 0.108521, 0.10983, 0.114008, 0.104818, 0.107293, 0.103723, 0.103139, 0.103139, 0.04022, 0.093549, 0.093549, 0.093549, 0.062908, 0.109646, 0.109646, 0.109646, 0.073013, 0.121773, 0.11948, 0.073303, 0.086945, 0.086945]"
[NH3+]Cc1cccnc1NS(=O)(=O)c1ccccc1Cl,"[-0.44388, 0.029939, -0.040796, -0.083534, -0.142149, 0.112942, -0.445299, 0.358865, -0.606276, 1.210505, -0.616919, -0.616919, -0.182643, -0.05869, -0.086293, -0.029908, -0.154686, 0.164007, -0.081895, 0.398766, 0.398766, 0.398766, 0.10822, 0.10822, 0.151826, 0.134352, 0.102877, 0.345392, 0.144296, 0.128914, 0.134265, 0.158969]"
Nc1nc(SCn2nnc3ccccc3c2=O)nc2sccc12,"[-0.644662, 0.486882, -0.588011, 0.389447, -0.113793, -0.076724, 0.023623, -0.047597, -0.265277, 0.179783, -0.134332, -0.052182, -0.068288, -0.073839, -0.100395, 0.481269, -0.580808, -0.471538, 0.190399, 0.050017, -0.18234, -0.133496, -0.151525, 0.390487, 0.390487, 0.129612, 0.129612, 0.140078, 0.131244, 0.125422, 0.126892, 0.169502, 0.150051]"
Nn1c(-c2ccncc2)nn2c(=O)c3ccccc3nc12,"[-0.533887, 0.032197, 0.257357, 0.065883, -0.150012, 0.111957, -0.407765, 0.111957, -0.150012, -0.35339, -0.022797, 0.50843, -0.60989, -0.155483, -0.072704, -0.113731, -0.049242, -0.179294, 0.255793, -0.544838, 0.371023, 0.338002, 0.338002, 0.129519, 0.101564, 0.101564, 0.129519, 0.116478, 0.120646, 0.119837, 0.133319]"
COn1c(I)nc2ccccc12,"[-0.155448, -0.146079, 0.076773, 0.191886, 0.020109, -0.528751, 0.172256, -0.156662, -0.105473, -0.095845, -0.171457, 0.056479, 0.117041, 0.117041, 0.117041, 0.130443, 0.109683, 0.114907, 0.136055]"
Cc1nc(C(=O)Nc2ncc[nH]2)c(-c2ccccc2)s1,"[-0.400205, 0.283004, -0.403298, 0.005942, 0.561663, -0.62253, -0.445501, 0.499662, -0.604256, -0.0657, -0.064122, -0.313986, -0.010369, 0.066518, -0.134935, -0.090037, -0.093848, -0.090037, -0.134935, 0.024271, 0.149536, 0.149536, 0.149536, 0.360706, 0.128319, 0.138446, 0.389067, 0.117453, 0.110763, 0.111119, 0.110763, 0.117453]"
CCC(NC(=O)c1n[nH]c(-n2cnnc2)n1)c1ccccc1,"[-0.322408, -0.126276, 0.130193, -0.405567, 0.526945, -0.651816, 0.205607, -0.293614, -0.160436, 0.418317, -0.05658, 0.128511, -0.324109, -0.324109, 0.128511, -0.52238, 0.047709, -0.149474, -0.091865, -0.107638, -0.091865, -0.149474, 0.102944, 0.102944, 0.102944, 0.082639, 0.082639, 0.069526, 0.341873, 0.391758, 0.184399, 0.184399, 0.115137, 0.105479, 0.104521, 0.105479, 0.115137]"
CC(=O)c1c(C)nc(N2C(C)CCCC2C)nc1C,"[-0.488506, 0.589033, -0.589578, -0.328067, 0.368969, -0.417205, -0.520041, 0.481947, -0.183034, 0.178057, -0.385499, -0.183494, -0.109411, -0.182434, 0.179251, -0.386826, -0.520739, 0.36897, -0.410398, 0.164001, 0.144568, 0.164128, 0.140179, 0.137302, 0.142583, 0.042753, 0.116225, 0.113859, 0.110333, 0.090115, 0.075564, 0.070366, 0.070362, 0.074999, 0.089788, 0.042723, 0.108579, 0.114299, 0.116981, 0.140063, 0.13476, 0.134474]"
CC(=O)c1cc(-c2nccn2CCn2[nH]c(=O)ccc2=O)cs1,"[-0.47219, 0.560231, -0.598498, -0.143349, -0.120449, -0.001774, 0.258193, -0.552276, -0.030429, -0.123368, 0.008075, -0.063058, -0.095162, 0.010363, -0.289634, 0.556438, -0.695176, -0.156301, -0.153478, 0.478527, -0.634228, -0.179617, 0.139708, 0.162566, 0.165517, 0.150895, 0.152866, 0.128187, 0.154716, 0.113308, 0.098965, 0.135916, 0.115168, 0.36205, 0.175397, 0.18092, 0.200985]"
O=C(C1=C(OC)OC(/C=C/C=C/C(O)C)(C)C1=O)/C=C/C,"[-0.629159, 0.530562, -0.411631, 0.503815, -0.156085, -0.13615, -0.269729, 0.257281, -0.199028, -0.069031, -0.112019, -0.167132, 0.311496, -0.667432, -0.396, -0.410654, 0.408176, -0.545103, -0.302572, 0.081788, -0.346199, 0.130391, 0.127392, 0.133127, 0.137473, 0.10691, 0.114997, 0.118748, 0.033343, 0.43777, 0.121405, 0.11679, 0.115326, 0.143707, 0.137306, 0.146704, 0.130922, 0.095402, 0.122001, 0.127664, 0.127428]"
CC(C)(C)OC(=O)N1CCC2(CCCCC2[NH3+])CC1,"[-0.432426, 0.456344, -0.432426, -0.432426, -0.35956, 0.696469, -0.683632, -0.238843, -0.007276, -0.210174, 0.086913, -0.184632, -0.132028, -0.121958, -0.192123, 0.139462, -0.477545, -0.210174, -0.007276, 0.125547, 0.125547, 0.125547, 0.125547, 0.125547, 0.125547, 0.125547, 0.125547, 0.125547, 0.078976, 0.078976, 0.095834, 0.095834, 0.081544, 0.081544, 0.079612, 0.079612, 0.073806, 0.073806, 0.09395, 0.09395, 0.075781, 0.393515, 0.393515, 0.393515, 0.095834, 0.095834, 0.078976, 0.078976]"
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)C[C@H]1c1ccccc1,"[-0.3363, -0.069772, 0.080628, -0.285305, 0.631575, -0.601812, -0.294452, 0.563942, -0.545512, -0.371726, 0.427733, -0.44339, -0.666857, -0.258543, 0.002489, 0.068801, -0.147525, -0.092794, -0.111957, -0.092794, -0.147525, 0.142112, 0.142112, 0.11172, 0.087925, 0.087925, 0.164275, 0.144446, 0.144446, 0.131753, 0.131753, 0.131753, 0.439304, 0.105086, 0.105086, 0.072572, 0.11503, 0.106435, 0.105899, 0.106435, 0.11503]"
Nc1c(Br)sc2c3c(sc12)CC[NH2+]C3,"[-0.657262, 0.232748, -0.171739, -0.056066, 0.021626, -0.053968, -0.027482, -0.018585, 0.054862, -0.123824, -0.177291, 0.001698, -0.19011, -0.022376, 0.36226, 0.36226, 0.116537, 0.116537, 0.112809, 0.112809, 0.376421, 0.376421, 0.125858, 0.125858]"
[O-][N+](=O)c1c(NN)ccc(C(=O)c2n3c(cc2C)cccc3)c1,"[-0.466618, 0.594969, -0.512699, -0.051188, 0.190008, -0.146328, -0.575226, -0.196066, -0.055475, -0.039047, 0.393585, -0.604366, -0.131486, 0.067778, 0.176578, -0.338418, 0.135906, -0.358907, -0.174444, -0.062527, -0.168342, 0.006467, -0.128229, 0.309836, 0.327664, 0.351705, 0.146114, 0.127963, 0.158924, 0.118532, 0.128175, 0.121385, 0.141307, 0.121809, 0.13459, 0.122837, 0.133235]"
O=S(c1snnc1-c1ccc(F)cc1)C1CCCCC1,"[-0.697094, 0.608435, -0.19425, 0.253698, -0.186906, -0.154908, 0.137935, -0.000935, -0.090788, -0.221189, 0.308162, -0.167772, -0.221189, -0.090788, -0.072629, -0.151956, -0.109331, -0.130878, -0.109331, -0.151956, 0.127498, 0.156129, 0.156129, 0.127498, 0.108926, 0.081569, 0.081569, 0.074373, 0.074373, 0.071861, 0.071861, 0.074373, 0.074373, 0.081569, 0.081569]"
BrC(Br)(Br)Br,"[-0.042513, 0.171486, -0.042941, -0.043147, -0.042885]"
O=C(OCc1c(=O)c2c(oc1)cc(O)cc2O)C,"[-0.64209, 0.727639, -0.311962, 0.06411, -0.166022, 0.442034, -0.611507, -0.29295, 0.295156, -0.141192, 0.104586, -0.41755, 0.409896, -0.541535, -0.416523, 0.387903, -0.515368, -0.515031, 0.088249, 0.088249, 0.147093, 0.180623, 0.484049, 0.177517, 0.465481, 0.169715, 0.169715, 0.169715]"
[NH3+]CC(O)c1cc2cccc(Br)c2s1,"[-0.424582, -0.017525, 0.210173, -0.599322, -0.02247, -0.214637, 0.08235, -0.136935, -0.086651, -0.144049, 0.069237, -0.113899, -0.047028, -0.005004, 0.395867, 0.405623, 0.382237, 0.100189, 0.116573, 0.073553, 0.444519, 0.155038, 0.12641, 0.116699, 0.133635]"
CC(C)(C)OC(=O)N1CC2(CC(=O)NC2CO)C1,"[-0.431391, 0.455927, -0.431391, -0.431391, -0.353613, 0.702507, -0.674454, -0.264963, -0.073525, 0.107377, -0.333571, 0.623934, -0.729055, -0.432783, 0.082967, 0.064779, -0.615189, -0.073525, 0.126566, 0.126566, 0.126566, 0.126566, 0.126566, 0.126566, 0.126566, 0.126566, 0.126566, 0.094662, 0.094662, 0.142178, 0.142178, 0.366172, 0.066024, 0.065937, 0.065937, 0.441195, 0.094662, 0.094662]"
C[NH+]1CCCCCC1C(=O)NCCCc1ccco1,"[-0.243646, 0.017825, -0.039946, -0.147994, -0.12813, -0.123991, -0.183652, -0.008566, 0.528505, -0.651145, -0.392744, 0.038496, -0.142428, -0.203465, 0.228762, -0.281282, -0.211802, 0.000573, -0.187246, 0.141072, 0.141072, 0.141072, 0.333563, 0.111829, 0.111829, 0.087772, 0.087772, 0.073742, 0.073742, 0.080976, 0.080976, 0.107693, 0.107693, 0.144121, 0.352604, 0.071036, 0.071036, 0.086133, 0.086133, 0.106009, 0.106009, 0.1585, 0.145975, 0.123522]"
C[NH+]1CCOC(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)C1,"[-0.24242, 0.05207, -0.083843, 0.048445, -0.299267, 0.077603, 0.478129, -0.61287, -0.151467, -0.043918, -0.143947, -0.180351, 0.06498, 0.15464, -0.335761, 0.004117, -0.210502, -0.120595, 0.76247, -0.246758, -0.246758, -0.246758, -0.07615, -0.089775, 0.145704, 0.145704, 0.145704, 0.33942, 0.126663, 0.126663, 0.086476, 0.086476, 0.097501, 0.091606, 0.091606, 0.093567, 0.093567, 0.093415, 0.093415, 0.083991, 0.141851, 0.167671, 0.095536, 0.095536, 0.123306, 0.123306]"
COc1ccc(CCNC(=O)c2nonc2NC(C)=O)cc1OC,"[-0.120037, -0.253677, 0.135365, -0.203164, -0.175278, 0.108382, -0.199453, 0.044779, -0.369683, 0.535562, -0.599075, -0.034133, -0.167924, 0.086929, -0.339749, 0.33207, -0.416486, 0.69989, -0.499055, -0.633224, -0.285691, 0.152398, -0.195114, -0.135593, 0.101053, 0.089599, 0.095609, 0.129706, 0.114574, 0.100429, 0.095619, 0.074371, 0.079252, 0.350454, 0.343478, 0.176211, 0.156208, 0.174441, 0.132535, 0.1033, 0.112723, 0.102398]"
Cc1nc2ccccc2nc1-c1oc2ccccc2c1N,"[-0.411144, 0.286657, -0.43051, 0.179214, -0.165208, -0.074574, -0.078475, -0.160292, 0.173119, -0.401915, 0.144643, -0.008652, -0.24013, 0.21856, -0.20487, -0.086891, -0.130704, -0.107795, -0.09301, 0.163442, -0.652401, 0.132725, 0.139449, 0.128831, 0.122473, 0.119161, 0.118992, 0.123768, 0.140675, 0.109895, 0.109073, 0.119996, 0.356217, 0.359677]"
Clc1n(O)c2c([n+](=O)c1C#N)cc(C)c(C)c2,"[0.074333, 0.176182, 0.195717, -0.374049, 0.123614, 0.04741, 0.358959, -0.324459, -0.022929, 0.265028, -0.362036, -0.175219, 0.152935, -0.383022, 0.187633, -0.387512, -0.214986, 0.478093, 0.161574, 0.139788, 0.138926, 0.139009, 0.143859, 0.145043, 0.141714, 0.174396]"
s1n(C(=O)CCc2c(OC)cccc2)c(=O)c2c1cccc2,"[0.115591, -0.267564, 0.614864, -0.548607, -0.289304, -0.132511, -0.007087, 0.205655, -0.217716, -0.130727, -0.243843, -0.083432, -0.144171, -0.137927, 0.544858, -0.588594, -0.113502, 0.036242, -0.131072, -0.043986, -0.104077, -0.063113, 0.139849, 0.137883, 0.083376, 0.091227, 0.110178, 0.101089, 0.1006, 0.126226, 0.10889, 0.105534, 0.113985, 0.142116, 0.122677, 0.119286, 0.127108]"
CC(C)CC(O)(CC(=O)[O-])c1ccc(Cl)s1,"[-0.361902, 0.132515, -0.361902, -0.240885, 0.364433, -0.658539, -0.396651, 0.736127, -0.827591, -0.77437, -0.059499, -0.144387, -0.183076, 0.043818, -0.079219, 0.046239, 0.101168, 0.101168, 0.101168, 0.045135, 0.101168, 0.101168, 0.101168, 0.089689, 0.089689, 0.366887, 0.136717, 0.136717, 0.139805, 0.15324]"
C#CCC(N)c1nnc(-c2c(O)ccc3ccccc23)o1,"[-0.430147, 0.03177, -0.167913, 0.129207, -0.749778, 0.356386, -0.351738, -0.365425, 0.402739, -0.223842, 0.338525, -0.517065, -0.240212, -0.08177, 0.038806, -0.139262, -0.112636, -0.080862, -0.153713, 0.069803, -0.230699, 0.281453, 0.128109, 0.128109, 0.108869, 0.323979, 0.323979, 0.465949, 0.157689, 0.120335, 0.115801, 0.109682, 0.108811, 0.10506]"
CNc1nnc(-c2sc(C3CCCO3)nc2C)s1,"[-0.171123, -0.276012, 0.319231, -0.430391, -0.275881, 0.138103, -0.135978, 0.046402, 0.151052, 0.174525, -0.177264, -0.146211, 0.086353, -0.362004, -0.474877, 0.27324, -0.391355, -0.002075, 0.111668, 0.111668, 0.111668, 0.37031, 0.066448, 0.097472, 0.097472, 0.087892, 0.087892, 0.05467, 0.05467, 0.134145, 0.134145, 0.134145]"
Cc1[nH]c2c(-c3ccccc3)c(=O)[nH]n2c(=O)c1CCC(=O)[O-],"[-0.407795, 0.310415, -0.321886, 0.290558, -0.310717, 0.118379, -0.152366, -0.093901, -0.111592, -0.093901, -0.152366, 0.515329, -0.680025, -0.339473, -0.042117, 0.487462, -0.605976, -0.203007, -0.110055, -0.287646, 0.750844, -0.816712, -0.872452, 0.152685, 0.152685, 0.152685, 0.358125, 0.113406, 0.108401, 0.106172, 0.108401, 0.113406, 0.366015, 0.084695, 0.084695, 0.113816, 0.113816]"
NC(=[NH2+])c1c(F)cccc1NCc1ccc(C(=O)[O-])cc1,"[-0.60668, 0.592591, -0.608509, -0.308783, 0.294664, -0.161874, -0.304411, -0.03376, -0.25386, 0.265807, -0.357009, -0.024216, 0.069247, -0.139181, -0.121133, -0.058077, 0.714625, -0.824525, -0.823633, -0.126189, -0.13563, 0.407429, 0.403368, 0.407597, 0.403061, 0.147047, 0.117235, 0.13669, 0.319131, 0.072866, 0.063468, 0.120361, 0.11526, 0.118586, 0.118436]"
O=C(N1[C@H](C#N)CCC1)[C@H]1[NH2+][C@@H](C)[C@@H](C(=O)N2CCC2)C1,"[-0.610018, 0.469962, -0.16949, 0.098606, 0.311933, -0.500414, -0.167088, -0.134013, -0.022661, 0.047494, -0.225337, 0.190892, -0.412621, -0.146195, 0.51231, -0.656205, -0.181122, -0.031144, -0.168773, -0.020824, -0.188138, 0.135256, 0.114414, 0.110334, 0.088769, 0.102102, 0.095415, 0.087682, 0.144003, 0.33224, 0.379002, 0.105116, 0.12738, 0.140813, 0.140332, 0.122195, 0.090261, 0.087356, 0.102051, 0.100375, 0.0861, 0.087329, 0.126513, 0.09781]"
N#CC(C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1,"[-0.490855, 0.350066, -0.195981, 0.428661, -0.410477, 0.116963, -0.3284, 0.117029, -0.099319, -0.027486, -0.166513, 0.773114, -0.249954, -0.249954, -0.249954, 0.223809, -0.135591, -0.158977, 0.258913, -0.150877, -0.024482, -0.376123, 0.173109, 0.117202, 0.151594, 0.156839, 0.145943, 0.167797, 0.133902]"
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,"[-0.624744, 0.331581, -0.073253, -0.368996, 0.088655, -0.358702, -0.041545, -0.013728, -0.031156, -0.01692, 0.014238, -0.258087, 0.407424, -0.658493, -0.088806, -0.376702, -0.244972, -0.154843, -0.150806, -0.147448, -0.176804, -0.152542, -0.215438, 0.431491, 0.273215, 0.106289, 0.108252, 0.110936, 0.052199, 0.049571, 0.054618, 0.05889, 0.053377, 0.105274, 0.092747, 0.436463, 0.276217, 0.101398, 0.095049, 0.067934, 0.072186, 0.066786, 0.07352, 0.080439, 0.068338, 0.073279, 0.068225, 0.073287, 0.077224, 0.095071, 0.08981]"
[S@+]1(O)[C@](c2cnccc2)(C(=S)NCCC(=O)OC)CCCC1,"[0.659187, -0.50466, -0.029104, 0.024063, 0.044825, -0.410867, 0.108264, -0.127954, -0.068109, 0.245071, -0.51472, -0.243008, 0.047832, -0.324322, 0.668337, -0.607337, -0.2658, -0.129818, -0.215767, -0.127869, -0.11285, -0.269601, 0.503199, 0.101969, 0.094724, 0.132275, 0.136984, 0.345307, 0.069838, 0.101455, 0.1446, 0.146481, 0.108856, 0.110471, 0.121886, 0.14449, 0.131024, 0.101656, 0.083731, 0.092175, 0.11336, 0.187805, 0.181919]"
CCC(C)([NH2+]Cc1ncc(C(C)C)o1)c1nc(C)cs1,"[-0.314143, -0.177574, 0.258525, -0.420561, -0.250751, -0.109403, 0.382556, -0.473447, -0.126378, 0.171241, 0.062958, -0.356936, -0.356936, -0.200795, 0.088312, -0.405451, 0.28605, -0.391672, -0.289183, 0.104821, 0.108304, 0.108304, 0.108304, 0.113154, 0.113154, 0.144499, 0.144499, 0.144499, 0.357153, 0.357153, 0.166842, 0.166842, 0.15425, 0.079588, 0.110312, 0.110312, 0.110312, 0.110312, 0.110312, 0.110312, 0.133036, 0.133036, 0.133036, 0.191243]"
CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)NC2=O,"[-0.431814, 0.456229, -0.431814, -0.431814, -0.355931, 0.679798, -0.664759, -0.224898, -0.041953, -0.155304, 0.053465, -0.327113, 0.004013, 0.114975, -0.097827, -0.436875, 0.583263, -0.731386, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.12716, 0.099186, 0.099186, 0.118808, 0.076198, 0.076198, 0.073607, 0.073607, 0.103033, 0.100279, 0.100279, 0.374928]"
Nc1ccc(-c2ccc(Cl)c(Cl)c2)[nH]c1=O,"[-0.688251, 0.130462, -0.151743, -0.224642, 0.181236, 0.044662, -0.117561, -0.135843, 0.088451, -0.110477, 0.096492, -0.109487, -0.185668, -0.3368, 0.482231, -0.727069, 0.344656, 0.344656, 0.138655, 0.135584, 0.127338, 0.145428, 0.159135, 0.368553]"
O=c1[nH]nc(SCc2c(F)cccc2Cl)c(=O)[nH]1,"[-0.683494, 0.691972, -0.256748, -0.128869, -0.009822, -0.049037, -0.166537, -0.067377, 0.263411, -0.14575, -0.2379, -0.03762, -0.1839, 0.125017, -0.109241, 0.564135, -0.590397, -0.448773, 0.388979, 0.124977, 0.124977, 0.154331, 0.127726, 0.137308, 0.412629]"
O=C1OCC=C1CCC(=O)N(NC(=O)C)/C=C\CCCC,"[-0.623027, 0.589538, -0.322555, 0.045118, -0.111806, -0.056041, -0.11182, -0.271216, 0.537266, -0.596526, -0.020083, -0.348146, 0.645862, -0.678567, -0.490215, -0.098915, -0.123735, -0.114838, -0.128971, -0.073693, -0.327053, 0.11933, 0.120328, 0.172928, 0.096674, 0.102916, 0.142773, 0.136342, 0.364168, 0.156983, 0.164753, 0.168086, 0.10894, 0.109624, 0.083851, 0.074008, 0.070961, 0.070762, 0.063854, 0.062144, 0.095348, 0.09726, 0.097392]"
P([O-])([O-])(=O)C[C@@H](O)[C@@H]1[C@H](C([O-])=O)[NH2+]CCC1,"[1.340836, -0.902394, -0.915393, -0.924145, -0.471224, 0.277543, -0.612557, -0.042845, -0.018469, 0.616343, -0.614032, -0.732555, -0.2055, 0.002703, -0.141683, -0.159852, 0.063713, 0.066566, 0.042212, 0.371755, 0.020296, 0.085614, 0.206221, 0.250495, 0.102478, 0.014316, 0.058471, 0.044725, 0.096001, 0.080361]"
CC(C)[NH+](CC(F)(F)F)C(C(=O)[O-])c1ccccc1,"[-0.397397, 0.210338, -0.397397, -0.032637, -0.28044, 0.784904, -0.245575, -0.245575, -0.245575, -0.086601, 0.674281, -0.783846, -0.742765, 0.0528, -0.137098, -0.085237, -0.090827, -0.085237, -0.137098, 0.131832, 0.131832, 0.131832, 0.084108, 0.131832, 0.131832, 0.131832, 0.292002, 0.192279, 0.192279, 0.142532, 0.122163, 0.111833, 0.108795, 0.111833, 0.122163]"
Cc1ccn(CC[NH2+]C(C)C2CCCO2)c(=O)c1,"[-0.381712, 0.250751, -0.26341, 0.030953, -0.051135, -0.073098, -0.026443, -0.207278, 0.113518, -0.397352, 0.146901, -0.193668, -0.145385, 0.074799, -0.366215, 0.498639, -0.688328, -0.358157, 0.132258, 0.132258, 0.132258, 0.136636, 0.148324, 0.11604, 0.11604, 0.12101, 0.12101, 0.353743, 0.353743, 0.095554, 0.129692, 0.129692, 0.129692, 0.05992, 0.098878, 0.098878, 0.085436, 0.085436, 0.055702, 0.055702, 0.148719]"
S(c1c(NC=C2C(=O)NC(=O)N=C2O)cccc1)c1ccccc1,"[-0.107692, -0.008828, 0.165402, -0.245863, 0.193371, -0.356201, 0.59209, -0.611602, -0.498002, 0.75336, -0.727653, -0.71628, 0.574258, -0.493454, -0.160916, -0.081047, -0.083233, -0.117395, 0.06009, -0.136616, -0.082319, -0.099186, -0.076487, -0.136757, 0.32282, 0.138447, 0.390851, 0.483678, 0.146177, 0.118736, 0.117266, 0.12255, 0.116348, 0.110125, 0.107204, 0.109403, 0.117357]"
S(C1=N/C(=C\c2ccccc2)C(=O)N1C[NH+]1CCCCC1)C,"[0.015937, 0.270395, -0.458268, 0.060073, -0.105305, 0.093184, -0.122572, -0.100161, -0.083839, -0.0996, -0.132819, 0.483582, -0.547734, -0.213364, 0.045718, -0.041182, -0.04054, -0.152435, -0.12644, -0.148056, -0.040584, -0.346827, 0.136078, 0.111224, 0.114253, 0.108175, 0.112515, 0.120346, 0.145933, 0.149576, 0.318087, 0.122724, 0.100147, 0.088189, 0.104413, 0.076976, 0.076709, 0.099715, 0.087289, 0.127737, 0.114789, 0.145517, 0.154872, 0.175575]"
[NH3+]CCc1cnnn1Cc1c(Cl)ccc(Cl)c1Cl,"[-0.452324, 0.07184, -0.229175, 0.118906, -0.118195, -0.31826, -0.193611, 0.116626, -0.084169, -0.023875, 0.113082, -0.109854, -0.143334, -0.111974, 0.087964, -0.105503, 0.051736, -0.064138, 0.401354, 0.401354, 0.401354, 0.100607, 0.100607, 0.128655, 0.128655, 0.163288, 0.130974, 0.130974, 0.154357, 0.152078]"
[NH3+]CCc1ocnc1-c1ccc(Br)s1,"[-0.437885, 0.070567, -0.23332, 0.174244, -0.176505, 0.22623, -0.463659, 0.049866, -0.003393, -0.137769, -0.160625, 0.001763, -0.056759, 0.053337, 0.397519, 0.397519, 0.397519, 0.09797, 0.09797, 0.128278, 0.128278, 0.159995, 0.133663, 0.155197]"
[NH3+]CCC(O)c1nnc(-c2cccc(F)c2Cl)o1,"[-0.441565, 0.071516, -0.222122, 0.179076, -0.606909, 0.329312, -0.33848, -0.338074, 0.363281, -0.041881, -0.115364, -0.063481, -0.190171, 0.241868, -0.142524, 0.01327, -0.072994, -0.203345, 0.396348, 0.396348, 0.396348, 0.089636, 0.089636, 0.108678, 0.108678, 0.096128, 0.459173, 0.13896, 0.131576, 0.16708]"
N#Cc1cc(C(=O)[O-])c(C(F)(F)F)nc1N1CCCC(C(=O)[O-])C1,"[-0.462991, 0.330561, -0.050354, -0.022901, -0.070628, 0.676798, -0.762436, -0.806306, 0.083631, 0.756743, -0.241945, -0.237885, -0.262879, -0.406782, 0.336523, -0.296485, -0.020501, -0.139808, -0.130201, -0.130543, 0.718643, -0.817382, -0.857177, -0.035459, 0.155381, 0.057112, 0.084423, 0.087704, 0.080301, 0.080791, 0.083084, 0.083827, 0.04767, 0.08947]"
CC1COCC(C)[NH+]1Cc1nc2c(oc3ccccc23)c(=O)[nH]1,"[-0.401307, 0.126747, 0.00816, -0.313015, 0.00816, 0.126747, -0.401307, -0.057439, -0.162186, 0.403591, -0.429943, 0.161266, -0.023509, -0.166955, 0.219533, -0.196318, -0.063606, -0.119764, -0.09165, -0.074548, 0.526348, -0.654437, -0.378207, 0.136035, 0.136035, 0.136035, 0.10053, 0.087761, 0.087761, 0.087761, 0.087761, 0.10053, 0.136035, 0.136035, 0.136035, 0.318876, 0.176541, 0.176541, 0.150762, 0.119673, 0.117243, 0.13076, 0.394929]"
CCC1CCCC[NH+]1C(C)c1nc(CC(=O)[O-])cs1,"[-0.324957, -0.140793, 0.118367, -0.194805, -0.125943, -0.150342, -0.035786, -0.079777, 0.110252, -0.394395, 0.107623, -0.366931, 0.262364, -0.340644, 0.758888, -0.813693, -0.862029, -0.279796, 0.077223, 0.104311, 0.104311, 0.104311, 0.093848, 0.093848, 0.076004, 0.099865, 0.099865, 0.080837, 0.080837, 0.096432, 0.096432, 0.106296, 0.106296, 0.327947, 0.122575, 0.140347, 0.140347, 0.140347, 0.135989, 0.135989, 0.188145]"
O=c1[nH]n(-c2ccc(Br)cc2)cc1Br,"[-0.681976, 0.514929, -0.331999, 0.074788, 0.144111, -0.165905, -0.121058, 0.096555, -0.149087, -0.121058, -0.165905, -0.03472, -0.148193, -0.050588, 0.378065, 0.148246, 0.136343, 0.136343, 0.148246, 0.192867]"
COC(=O)C(C)CSc1cccc(F)c1C#N,"[-0.132434, -0.232932, 0.621843, -0.620303, -0.055017, -0.345939, -0.171148, -0.074395, 0.075902, -0.160853, -0.012243, -0.241795, 0.301841, -0.140753, -0.135408, 0.329031, -0.494662, 0.115317, 0.115317, 0.115317, 0.102295, 0.121453, 0.121453, 0.121453, 0.117084, 0.117084, 0.139624, 0.134487, 0.168382]"
CN1CCc2sc(C(=O)[O-])c(Br)c21,"[-0.225958, -0.167777, -0.019888, -0.148152, -0.057658, 0.074353, -0.196543, 0.711808, -0.82527, -0.805133, 0.014566, -0.068557, 0.059437, 0.09941, 0.09941, 0.09941, 0.078154, 0.078154, 0.100117, 0.100117]"
O=c1[nH]cccc1C1[NH2+]CCc2ccc(Cl)c(F)c21,"[-0.695449, 0.512269, -0.300873, 0.102067, -0.214358, -0.021492, -0.159527, 0.110112, -0.216834, 0.008576, -0.201076, 0.089703, -0.150106, -0.128921, 0.025405, -0.101092, 0.194899, -0.129562, -0.112704, 0.394625, 0.140926, 0.139161, 0.127261, 0.124505, 0.359648, 0.359648, 0.113108, 0.113108, 0.118674, 0.118674, 0.131947, 0.147678]"
COC(=O)C(O)c1cccc(Oc2ccccc2)n1,"[-0.12733, -0.251104, 0.591611, -0.572303, 0.068303, -0.603767, 0.221876, -0.188736, 0.006341, -0.240051, 0.423531, -0.321589, 0.265345, -0.218043, -0.069113, -0.126424, -0.069113, -0.218043, -0.49874, 0.117451, 0.117451, 0.117451, 0.08909, 0.452864, 0.13814, 0.125979, 0.161832, 0.138482, 0.111575, 0.10698, 0.111575, 0.138482]"
S1(=O)(=O)N[C@H](CC(C)C)COc2c1ccc(N(CCO)C)c2,"[1.244089, -0.68794, -0.668406, -0.610837, 0.148466, -0.215038, 0.129546, -0.360623, -0.365721, 0.003467, -0.299283, 0.297222, -0.292009, -0.033859, -0.226138, 0.230652, -0.083075, -0.096345, 0.103705, -0.614423, -0.232905, -0.320202, 0.380826, 0.04882, 0.100877, 0.089428, 0.042117, 0.102769, 0.100924, 0.104243, 0.106881, 0.106079, 0.10159, 0.089785, 0.087873, 0.129654, 0.128724, 0.097, 0.102467, 0.060835, 0.078329, 0.390488, 0.126204, 0.118097, 0.103715, 0.151931]"
Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)n2Cc1ccccc1,"[-0.197517, -0.080417, 0.632739, -0.694741, -0.419683, 0.300966, -0.186013, 0.557503, -0.652009, -0.476572, 0.667439, -0.652937, -0.191953, -0.054677, 0.070231, -0.15123, -0.091941, -0.102514, -0.091941, -0.15123, 0.124277, 0.124277, 0.124277, 0.389267, 0.401165, 0.122318, 0.122318, 0.116586, 0.108366, 0.108693, 0.108366, 0.116586]"
c1csc(C(c2cccs2)[NH+]2CCC[NH2+]CC2)c1,"[-0.110741, -0.183004, 0.07713, -0.052812, 0.050648, -0.052812, -0.156543, -0.110741, -0.183004, 0.07713, -0.041474, -0.051716, -0.184001, -0.017473, -0.200526, -0.042668, -0.072116, -0.156543, 0.133086, 0.168347, 0.160562, 0.148561, 0.133086, 0.168347, 0.305666, 0.125634, 0.125634, 0.127628, 0.127628, 0.113246, 0.113246, 0.377975, 0.377975, 0.138135, 0.138135, 0.139908, 0.139908, 0.148561]"
NC1=Nn2c(nnc2-c2ccccc2Cl)SC1,"[-0.62217, 0.471676, -0.467454, 0.107449, 0.168394, -0.394454, -0.400364, 0.219209, -0.046506, -0.099601, -0.100079, -0.061501, -0.164354, 0.123998, -0.118342, 0.005606, -0.265977, 0.390941, 0.386942, 0.129618, 0.118723, 0.120692, 0.143863, 0.190175, 0.163517]"
COc1nc2ccccc2nc1N(C)C1CCC[NH2+]C1,"[-0.134897, -0.178374, 0.333135, -0.478099, 0.158901, -0.171969, -0.102673, -0.095751, -0.175267, 0.156079, -0.419884, 0.22457, -0.137693, -0.229608, 0.091037, -0.186572, -0.148758, -0.005655, -0.185371, -0.058113, 0.110415, 0.110415, 0.110415, 0.120928, 0.109699, 0.109699, 0.122008, 0.111451, 0.111451, 0.111451, 0.070953, 0.088175, 0.088175, 0.094886, 0.094886, 0.10439, 0.10439, 0.372215, 0.372215, 0.113375, 0.113375]"
COC(CNC(=O)N1CC[NH+](C(C)c2ccccn2)CC1)C(C)(C)C,"[-0.122, -0.30008, 0.112925, -0.038073, -0.455388, 0.638846, -0.715975, -0.238217, -0.052781, -0.06193, -0.042452, 0.091359, -0.393721, 0.198076, -0.17826, -0.028435, -0.149182, 0.099014, -0.382544, -0.068727, -0.027948, 0.206519, -0.385395, -0.386076, -0.384856, 0.089418, 0.086144, 0.101662, 0.056035, 0.069022, 0.086281, 0.310996, 0.08401, 0.132488, 0.132622, 0.137758, 0.3115, 0.124967, 0.127165, 0.135406, 0.145901, 0.138065, 0.126068, 0.127333, 0.098224, 0.128028, 0.135321, 0.086551, 0.103563, 0.105568, 0.10864, 0.11355, 0.111863, 0.104866, 0.116149, 0.108215, 0.115266, 0.10666]"
Cc1nc(Cl)c(C(=O)[O-])c2c1CC[NH+](C)CC2,"[-0.404517, 0.299571, -0.487045, 0.281031, -0.126815, -0.206556, 0.709076, -0.804413, -0.796299, 0.103721, -0.045973, -0.190934, -0.036045, 0.025753, -0.24822, -0.033143, -0.194574, 0.132567, 0.136603, 0.135403, 0.117119, 0.119372, 0.119669, 0.121347, 0.343714, 0.140541, 0.141167, 0.148038, 0.122875, 0.125174, 0.130303, 0.121489]"
C(#Cc1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1)c1ccccc1,"[0.023223, -0.209273, 0.381049, -0.239901, 0.205228, 0.033486, -0.117454, -0.094067, -0.068718, -0.094067, -0.117454, -0.247368, 0.314218, -0.020968, -0.098429, -0.093741, -0.062023, -0.093741, -0.098429, -0.128089, 0.092746, -0.118417, -0.089895, -0.079729, -0.089895, -0.118417, 0.200358, 0.131028, 0.119325, 0.11683, 0.119325, 0.131028, 0.193684, 0.127782, 0.121827, 0.11683, 0.121827, 0.127782, 0.124733, 0.118102, 0.116826, 0.118102, 0.124733]"
[O-]C(=O)[C@H]([NH3+])C[C@H](Oc1ccc(-c2ccccc2)cc1)C([O-])=O,"[-0.766664, 0.663212, -0.797877, 0.064962, -0.449211, -0.224185, 0.066406, -0.286394, 0.256582, -0.221037, -0.111663, 0.030045, 0.061344, -0.148048, -0.09244, -0.114706, -0.097803, -0.148894, -0.113032, -0.218587, 0.673896, -0.816668, -0.801736, 0.099048, 0.396424, 0.397275, 0.392638, 0.112067, 0.110225, 0.071943, 0.124826, 0.112259, 0.106295, 0.103587, 0.105387, 0.106638, 0.108791, 0.109937, 0.135156]"
CCNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,"[-0.363769, 0.075242, -0.381047, 0.338058, -0.575253, 0.220724, -0.131835, 0.081035, 0.170578, -0.268982, -0.173946, 0.503637, -0.708843, -0.193883, -0.154033, 0.083123, -0.364809, -0.200438, -0.308102, 0.021963, 0.111576, 0.111576, 0.111576, 0.074256, 0.074256, 0.347985, 0.367244, 0.097623, 0.097623, 0.083644, 0.083644, 0.055051, 0.105979, 0.105979, 0.105979, 0.103577, 0.103577, 0.189439]"
CC(C)CC(C[NH3+])[NH+]1CCc2sccc2C1C,"[-0.369103, 0.130364, -0.369103, -0.23809, 0.077723, -0.031679, -0.432985, -0.078415, -0.036363, -0.166255, -0.022949, 0.049699, -0.192493, -0.157003, -0.034548, 0.134688, -0.38544, 0.108257, 0.108257, 0.108257, 0.051208, 0.108257, 0.108257, 0.108257, 0.101329, 0.101329, 0.104957, 0.142656, 0.142656, 0.396896, 0.396896, 0.396896, 0.308229, 0.130444, 0.130444, 0.11875, 0.11875, 0.163718, 0.138471, 0.128467, 0.133438, 0.133438, 0.133438]"
CCC(CC)C(=O)OCc1cc2ccccc2[nH]c1=O,"[-0.32911, -0.091926, -0.126187, -0.091926, -0.32911, 0.628259, -0.610429, -0.277652, 0.047674, -0.085201, -0.102229, -0.002685, -0.121691, -0.124643, -0.068378, -0.20456, 0.209999, -0.360848, 0.537769, -0.709676, 0.104957, 0.104957, 0.104957, 0.075477, 0.075477, 0.096993, 0.075477, 0.075477, 0.104957, 0.104957, 0.104957, 0.09223, 0.09223, 0.13459, 0.122665, 0.11317, 0.114638, 0.141616, 0.372768]"
S=c1n(NC(=O)c2ccc([N+]([O-])=O)cc2)c(-c2ccncc2)n[nH]1,"[-0.66417, 0.320601, 0.052862, -0.324165, 0.534778, -0.577653, -0.014547, -0.085651, -0.09866, 0.060174, 0.59469, -0.413649, -0.411723, -0.09866, -0.085651, 0.228122, 0.060326, -0.158351, 0.120496, -0.403267, 0.120496, -0.158351, -0.313783, -0.136815, 0.375403, 0.138609, 0.151771, 0.151771, 0.138609, 0.146684, 0.103062, 0.103062, 0.146684, 0.396895]"
CC(C)(C)c1cc(=O)n2c(n1)SCC(C(N)=O)C2,"[-0.372864, 0.207819, -0.373676, -0.387543, 0.290369, -0.399934, 0.55726, -0.674263, -0.11692, 0.309589, -0.484307, -0.042012, -0.16255, -0.129537, 0.64789, -0.699797, -0.706599, -0.038945, 0.107139, 0.117586, 0.112011, 0.112751, 0.116629, 0.103859, 0.112686, 0.113363, 0.119216, 0.159604, 0.144724, 0.121238, 0.129253, 0.396528, 0.401908, 0.106655, 0.100868]"
C[C@]12C[C@@H]3C[C@H](C1)C[C@@](NC(=O)c1ccco1)(C3)C2,"[-0.387706, 0.199154, -0.212414, 0.045323, -0.194262, 0.048478, -0.218173, -0.24059, 0.296763, -0.443818, 0.512875, -0.661223, 0.047398, -0.18142, -0.199653, 0.055989, -0.163619, -0.240915, -0.259148, 0.104725, 0.104732, 0.105687, 0.076023, 0.07585, 0.049648, 0.073866, 0.074275, 0.049727, 0.077292, 0.077025, 0.086835, 0.085723, 0.330658, 0.172192, 0.154716, 0.136887, 0.087037, 0.086446, 0.093119, 0.094495]"
N#CCSc1nnc2c3ccccc3nc(-c3ccco3)n12,"[-0.505166, 0.39585, -0.216195, 0.00218, 0.217947, -0.313709, -0.356901, 0.279808, -0.058211, -0.094355, -0.082942, -0.072066, -0.154341, 0.214994, -0.442098, 0.324272, 0.081272, -0.173004, -0.188442, 0.059664, -0.151296, -0.115492, 0.192834, 0.192834, 0.120263, 0.120281, 0.122025, 0.130794, 0.166272, 0.160719, 0.142209]"
P([O-])([O-])(=O)C1=C(C)C(=O)c2c(cccc2)C1=O,"[1.284087, -0.86696, -0.808874, -0.848928, -0.280248, 0.043727, -0.32381, 0.33551, -0.516834, -0.03655, -0.02075, -0.106025, -0.132385, -0.139865, -0.115354, 0.398079, -0.425676, 0.070071, 0.119632, 0.089438, 0.09238, 0.056011, 0.054944, 0.078379]"
O=C([O-])C1=C2C(=O)N(CCC[NH+]3CCOCC3)CC23CC(C1)O3,"[-0.801233, 0.698865, -0.799456, 0.01981, -0.218604, 0.505212, -0.657723, -0.137671, -0.016302, -0.187594, -0.04254, 0.007086, -0.085578, 0.04892, -0.329349, 0.04892, -0.085578, -0.12332, 0.297157, -0.304701, 0.23193, -0.221697, -0.44813, 0.094886, 0.094886, 0.102688, 0.102688, 0.117656, 0.117656, 0.340695, 0.126137, 0.126137, 0.081628, 0.081628, 0.081628, 0.081628, 0.126137, 0.126137, 0.113454, 0.113454, 0.125404, 0.125404, 0.076393, 0.122624, 0.122624]"
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,"[-0.592082, 0.522371, -0.154533, -0.021054, -0.098787, 0.425605, -0.487876, 0.106611, -0.188158, -0.198014, 0.173354, -0.374294, -0.374294, -0.350469, 0.371332, -0.432107, -0.432107, -0.147824, 0.180144, -0.310824, 0.258916, -0.395371, -0.344124, -0.156807, 0.14146, 0.116934, 0.106105, 0.106105, 0.086446, 0.114584, 0.114584, 0.114584, 0.114584, 0.114584, 0.114584, 0.124524, 0.124524, 0.124524, 0.124524, 0.124524, 0.124524, 0.114281, 0.040055, 0.124071, 0.124071, 0.124071, 0.145407, 0.145407, 0.105667, 0.105667]"
[NH+]1(C)CCN(C2=Cc3c(cccc3)Cn3c2ccc3C)CC1,"[0.038522, -0.247541, -0.058389, -0.062069, -0.165614, 0.12145, -0.316662, 0.081124, 0.027211, -0.155359, -0.112288, -0.105767, -0.149502, -0.06009, -0.033304, 0.036634, -0.251951, -0.314127, 0.172534, -0.391588, -0.0499, -0.063803, 0.345364, 0.145651, 0.140692, 0.141711, 0.132329, 0.11743, 0.104649, 0.081355, 0.113577, 0.111745, 0.106647, 0.106658, 0.112424, 0.087917, 0.105837, 0.137255, 0.142114, 0.141073, 0.121119, 0.124722, 0.074125, 0.104363, 0.125812, 0.13591]"
COc1ccc(C2(C(=O)[O-])CC2)c(Cl)c1Cl,"[-0.126386, -0.28087, 0.206426, -0.201422, -0.102415, 0.02178, -0.014793, 0.710771, -0.831007, -0.823989, -0.236164, -0.236164, 0.055169, -0.088393, -0.016694, -0.089403, 0.104988, 0.104988, 0.104988, 0.149127, 0.123628, 0.116459, 0.116459, 0.116459, 0.116459]"
Clc1c(C(O)Cn2c(N)nnc2C2CC2)ccc(C(F)(F)F)c1,"[-0.094513, 0.122862, -0.001966, 0.207403, -0.599749, -0.10834, -0.140376, 0.503791, -0.698556, -0.525474, -0.424665, 0.275174, -0.098985, -0.219944, -0.206506, -0.110424, -0.093599, -0.115599, 0.767564, -0.259855, -0.251857, -0.25547, -0.156275, 0.065571, 0.40963, 0.102647, 0.13298, 0.367573, 0.397285, 0.107014, 0.124467, 0.116252, 0.114677, 0.123888, 0.140863, 0.131827, 0.150682]"
Cc1cc(C)n(C(=O)CC(C)n2nc(C)c(Br)c2C)n1,"[-0.394539, 0.320913, -0.357417, 0.249431, -0.412002, -0.01049, 0.591262, -0.560018, -0.35545, 0.174984, -0.39233, 0.089052, -0.478774, 0.222801, -0.378292, -0.156092, -0.074215, 0.164475, -0.390163, -0.472596, 0.138446, 0.138446, 0.138446, 0.172631, 0.148358, 0.148358, 0.148358, 0.157437, 0.157437, 0.074668, 0.127173, 0.127173, 0.127173, 0.131608, 0.131608, 0.131608, 0.140179, 0.140179, 0.140179]"
O=C(NCCn1c(C(F)(F)F)cc(=O)c2cccc(F)c12)C1CC1,"[-0.674251, 0.583375, -0.399013, 0.014459, -0.081057, -0.065145, 0.025956, 0.735613, -0.230044, -0.242519, -0.234635, -0.292763, 0.474821, -0.615238, -0.093848, -0.103952, -0.065234, -0.194198, 0.217216, -0.132759, 0.054639, -0.157066, -0.212428, -0.20478, 0.348583, 0.083733, 0.083733, 0.097218, 0.097218, 0.17791, 0.119655, 0.128987, 0.165055, 0.12472, 0.11651, 0.11651, 0.11651, 0.11651]"
CC(C)(C[NH+]1C2CC[NH2+]CC1CC2)[NH+]1CCOCC1,"[-0.452641, 0.318687, -0.452641, -0.157506, 0.006294, 0.110501, -0.2387, -0.015915, -0.199109, -0.085595, 0.080347, -0.19748, -0.195493, -0.072073, -0.100155, 0.038134, -0.338288, 0.038134, -0.100155, 0.150366, 0.150366, 0.150366, 0.150366, 0.150366, 0.150366, 0.145478, 0.145478, 0.311367, 0.112485, 0.132769, 0.132769, 0.121494, 0.121494, 0.377367, 0.377367, 0.141569, 0.141569, 0.131243, 0.112929, 0.112929, 0.111469, 0.111469, 0.325207, 0.144018, 0.144018, 0.092233, 0.092233, 0.092233, 0.092233, 0.144018, 0.144018]"
O=C([O-])c1sc2ccsc2c1C(F)(F)F,"[-0.761922, 0.689306, -0.817866, -0.120346, 0.10637, -0.003573, -0.147397, -0.164796, 0.071295, -0.038242, -0.176307, 0.797751, -0.253465, -0.253465, -0.253465, 0.151991, 0.174132]"
CC(C)C(C(=O)[O-])c1cc(Br)ccc1F,"[-0.366713, 0.120985, -0.362884, -0.168396, 0.704404, -0.806012, -0.851002, 0.007553, -0.178928, 0.099215, -0.154589, -0.120109, -0.206326, 0.237156, -0.141333, 0.102119, 0.102119, 0.102119, 0.04724, 0.102119, 0.102119, 0.102119, 0.103391, 0.13473, 0.135735, 0.15317]"
CCc1nn(-c2ccccc2)c2c1N(C(C)C(=O)[O-])C(=O)CS2,"[-0.319714, -0.116104, 0.140636, -0.41685, 0.12401, 0.137577, -0.169627, -0.074577, -0.101952, -0.074577, -0.169627, -0.020617, -0.014622, -0.160735, 0.042821, -0.370637, 0.697595, -0.851607, -0.800265, 0.551913, -0.612462, -0.294507, -0.023798, 0.104878, 0.104878, 0.104878, 0.09498, 0.09498, 0.130407, 0.116264, 0.110731, 0.116264, 0.130407, 0.067116, 0.124538, 0.124538, 0.124538, 0.174166, 0.174166]"
CCCn1nnc2cc(C(=O)OCC)cc(Br)c12,"[-0.317721, -0.094316, -0.05641, 0.122927, -0.098065, -0.329565, 0.137501, -0.11984, -0.057261, 0.598738, -0.618883, -0.266726, 0.122535, -0.363106, -0.137273, 0.052934, -0.074114, 0.036127, 0.106402, 0.106402, 0.106402, 0.075967, 0.075967, 0.096019, 0.096019, 0.152154, 0.072788, 0.072788, 0.119098, 0.119098, 0.119098, 0.144315]"
O=C([O-])C#CC1[NH2+]CCc2cc(Cl)cc(Cl)c21,"[-0.801236, 0.782834, -0.798221, -0.21682, -0.076981, 0.146839, -0.228504, 0.005645, -0.195135, 0.113003, -0.223222, 0.183062, -0.122619, -0.234845, 0.138843, -0.093794, -0.085878, 0.158279, 0.380093, 0.380724, 0.106063, 0.120867, 0.115811, 0.129256, 0.14986, 0.166078]"
COC(=O)C(O)c1ccc(Br)s1,"[-0.12951, -0.241634, 0.559724, -0.568753, 0.090086, -0.59871, -0.052827, -0.138392, -0.157785, 0.008526, -0.054586, 0.063154, 0.117281, 0.117281, 0.117281, 0.133056, 0.428678, 0.152855, 0.154274]"
CC(C)(C#N)NC(=O)c1ccc(S(=O)(=O)c2ccccc2)s1,"[-0.417996, 0.345997, -0.417996, 0.302317, -0.513911, -0.445482, 0.561847, -0.623592, -0.106083, -0.099678, -0.076195, -0.206986, 1.105845, -0.638584, -0.638584, -0.119904, -0.079898, -0.085927, -0.056882, -0.085927, -0.079898, 0.183402, 0.143376, 0.143376, 0.143376, 0.143376, 0.143376, 0.143376, 0.367931, 0.169685, 0.158406, 0.130045, 0.128035, 0.121681, 0.128035, 0.130045]"
COC(=O)C(c1cccc(Cl)c1Cl)[NH+](C)C,"[-0.129255, -0.231513, 0.565044, -0.546021, -0.082582, 0.004374, -0.12216, -0.065682, -0.123656, 0.095365, -0.103062, 0.040368, -0.059866, 0.071949, -0.250309, -0.250309, 0.12084, 0.12084, 0.12084, 0.183488, 0.142226, 0.126505, 0.148897, 0.334218, 0.148243, 0.148243, 0.148243, 0.148243, 0.148243, 0.148243]"
O=C(NC1CC1)C([NH2+]C(c1ccccc1)c1ccoc1)c1ccccc1,"[-0.628772, 0.529944, -0.398213, 0.147288, -0.259225, -0.259225, -0.029304, -0.259796, 0.091039, 0.037984, -0.142606, -0.088407, -0.09715, -0.088407, -0.142606, -0.053248, -0.246321, 0.029141, -0.127064, -0.009868, 0.036033, -0.133332, -0.080877, -0.09715, -0.080877, -0.133332, 0.356458, 0.077548, 0.124171, 0.124171, 0.124171, 0.124171, 0.13901, 0.346326, 0.346326, 0.103705, 0.128039, 0.111104, 0.111311, 0.111104, 0.128039, 0.163415, 0.133545, 0.144144, 0.127037, 0.111104, 0.111311, 0.111104, 0.127037]"
[O-]C(=O)CC/C=C\C[C@H]1[C@@H](c2nccnc2)OC(C)(C)OC1,"[-0.85968, 0.747499, -0.844741, -0.278639, -0.089121, -0.126395, -0.1277, -0.145081, -0.066474, 0.124415, 0.155423, -0.294929, 0.043113, 0.051982, -0.350191, 0.035653, -0.405406, 0.543498, -0.480582, -0.458446, -0.397493, 0.048535, 0.09741, 0.111786, 0.079486, 0.081864, 0.087865, 0.093513, 0.074655, 0.087783, 0.073743, 0.079805, 0.114121, 0.111499, 0.118981, 0.128144, 0.142175, 0.140801, 0.131036, 0.139337, 0.135268, 0.057693, 0.087793]"
S(=O)(=O)(N1C(=S)NC(=O)C1CC(C)C)c1c(C)ccc(C)c1,"[1.179047, -0.584807, -0.5456, -0.332366, 0.442112, -0.588839, -0.406903, 0.58139, -0.548687, 0.015164, -0.20885, 0.129548, -0.3567, -0.367453, -0.191405, 0.184138, -0.394262, -0.143914, -0.094903, 0.163455, -0.378559, -0.130773, 0.408149, 0.12779, 0.099349, 0.077165, 0.042126, 0.102823, 0.105975, 0.104566, 0.107346, 0.110044, 0.098722, 0.131936, 0.137083, 0.130428, 0.135991, 0.132071, 0.128402, 0.130018, 0.125694, 0.143489]"
O=C(O[NH+]=C(C#N)c1ccccc1)c1ccccc1,"[-0.4551, 0.549074, -0.13134, -0.010896, 0.260531, 0.23605, -0.294013, -0.006866, -0.097348, -0.08316, -0.039048, -0.081627, -0.099698, -0.078409, -0.07258, -0.091769, -0.038918, -0.095002, -0.069346, 0.38922, 0.147101, 0.132146, 0.128206, 0.131992, 0.146427, 0.128373, 0.127274, 0.119874, 0.127112, 0.121741]"
O=c1[nH]c2nc(NCC3COCCO3)ncc2c(=O)n1C1CCCC1,"[-0.616418, 0.665499, -0.442389, 0.461172, -0.589584, 0.57118, -0.348851, -0.036658, 0.129937, -0.014229, -0.336991, 0.023604, 0.014071, -0.329592, -0.508422, 0.207012, -0.308504, 0.545234, -0.621071, -0.26663, 0.157225, -0.183413, -0.114675, -0.114675, -0.183413, 0.397946, 0.345502, 0.088708, 0.088708, 0.058671, 0.085606, 0.085606, 0.076322, 0.076322, 0.079331, 0.079331, 0.108963, 0.06904, 0.082137, 0.082137, 0.067995, 0.067995, 0.067995, 0.067995, 0.082137, 0.082137]"
COc1cc(OC)c2nnc3nc(C#N)c(C#N)n3c2c1,"[-0.144295, -0.180702, 0.350889, -0.333666, 0.268947, -0.24683, -0.127381, -0.020788, -0.087519, -0.263256, 0.404588, -0.444466, 0.142163, 0.294389, -0.401774, 0.044782, 0.271614, -0.387263, -0.03344, 0.187553, -0.316827, 0.121122, 0.121122, 0.121122, 0.18371, 0.104619, 0.104619, 0.104619, 0.162349]"
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](n1cc3ncccc3n1)C2,"[-0.430437, 0.451622, -0.430437, -0.430437, -0.354589, 0.700146, -0.672611, -0.30279, 0.144009, -0.180327, -0.180327, 0.144009, -0.24397, 0.123678, 0.194298, -0.156737, 0.125932, -0.440802, 0.113906, -0.149855, -0.092616, 0.125932, -0.460555, -0.24397, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.07012, 0.091017, 0.091017, 0.091017, 0.091017, 0.07012, 0.104282, 0.104282, 0.084159, 0.155397, 0.090814, 0.130644, 0.135181, 0.104282, 0.104282]"
O=C(C[NH+]1CCCC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1,"[-0.655801, 0.513641, -0.197652, 0.023785, -0.036569, -0.1402, -0.134363, -0.034404, -0.140096, -0.015318, -0.158182, -0.039099, 0.317281, -0.396449, 0.545822, -0.685372, -0.130378, 0.41063, -0.560168, -0.227989, -0.112608, -0.139276, -0.149815, -0.014292, -0.035063, 0.163268, 0.163268, 0.330553, 0.113733, 0.113733, 0.089112, 0.089112, 0.089112, 0.089112, 0.113733, 0.113733, 0.085735, 0.085735, 0.097866, 0.097866, 0.083451, 0.173766, 0.119179, 0.119179, 0.082131, 0.082131, 0.076121, 0.076121, 0.090594, 0.090594, 0.094553, 0.094553, 0.086945, 0.086945]"
FC(F)(F)c1cc([N+]([O-])=O)c(C(=O)N)c([N+]([O-])=O)c1,"[-0.241341, 0.766942, -0.249919, -0.245387, -0.07675, -0.088071, 0.062794, 0.581975, -0.360788, -0.358187, -0.072381, 0.612027, -0.663943, -0.657196, 0.067429, 0.580892, -0.373093, -0.366173, -0.095746, 0.190825, 0.409344, 0.390414, 0.186333]"
Cc1ccc(C=CS(=O)(=O)N[C@](C)(C(N)=O)c2ccccc2)cc1,"[-0.380712, 0.180998, -0.161537, -0.114985, 0.057705, 0.003597, -0.360155, 1.26365, -0.661682, -0.661682, -0.595026, 0.183257, -0.419316, 0.563277, -0.672897, -0.690442, 0.030211, -0.132374, -0.094108, -0.097339, -0.094108, -0.132374, -0.114985, -0.161537, 0.124404, 0.124404, 0.124404, 0.116951, 0.124575, 0.12542, 0.198979, 0.337818, 0.134341, 0.134341, 0.134341, 0.39085, 0.39085, 0.11523, 0.110736, 0.107425, 0.110736, 0.11523, 0.124575, 0.116951]"
SCC(=O)NCCCNC(=O)c1ccc(-c2ccccc2)cc1,"[-0.265093, -0.249916, 0.591416, -0.723217, -0.400662, 0.040471, -0.187478, 0.037329, -0.390549, 0.549499, -0.700713, -0.055591, -0.107677, -0.138102, 0.068615, 0.056364, -0.145308, -0.095766, -0.103511, -0.095766, -0.145308, -0.138102, -0.107677, 0.189457, 0.154692, 0.154692, 0.360238, 0.075214, 0.075214, 0.091457, 0.091457, 0.076611, 0.076611, 0.344669, 0.120263, 0.117911, 0.110879, 0.107299, 0.103723, 0.107299, 0.110879, 0.117911, 0.120263]"
Cc1ccc(S(=O)C(C)C(=O)Nc2ccccc2C(C)C)nc1,"[-0.380487, 0.135799, -0.091627, -0.135933, 0.101577, 0.540278, -0.672648, -0.176092, -0.325691, 0.567005, -0.626327, -0.426631, 0.170544, -0.181383, -0.104128, -0.106683, -0.136277, 7.3e-05, 0.095199, -0.360412, -0.361451, -0.364987, 0.044833, 0.129358, 0.13128, 0.126302, 0.139454, 0.138195, 0.152324, 0.139761, 0.125934, 0.112916, 0.342199, 0.12542, 0.112012, 0.10864, 0.10767, 0.057313, 0.107219, 0.107588, 0.104725, 0.105271, 0.105614, 0.10877, 0.107484]"
COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,"[-0.140491, -0.167583, 0.309616, -0.355282, 0.240085, 0.262777, -0.437717, -0.626727, 0.084063, -0.317243, 0.679496, -0.631772, -0.343883, 0.039347, -0.366565, -0.239653, 0.571453, -0.664377, -0.173155, -0.325092, 0.119026, 0.119026, 0.119026, 0.138827, 0.142875, 0.142875, 0.142875, 0.450634, 0.09337, 0.166078, 0.166078, 0.076564, 0.119705, 0.119705, 0.119705, 0.122112, 0.122112, 0.122112]"
[NH+](c1ccccc1)=C(N1C=CC(C)(C)C=C1)N1CCCC1,"[-0.406116, 0.228279, -0.195047, -0.072513, -0.114421, -0.074309, -0.187776, 0.417127, -0.100173, -0.035675, -0.197585, 0.251126, -0.384478, -0.384489, -0.195496, -0.040076, -0.087395, -0.023456, -0.136464, -0.136006, -0.031753, 0.376342, 0.137028, 0.112276, 0.1112, 0.109726, 0.136741, 0.130713, 0.122729, 0.11715, 0.115599, 0.106901, 0.108988, 0.114882, 0.115189, 0.124718, 0.134227, 0.099471, 0.074995, 0.095954, 0.086789, 0.097059, 0.087215, 0.100269, 0.090536]"
COc1ccc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc1OC,"[-0.133119, -0.192064, 0.138802, -0.212751, -0.150255, 0.053021, 0.180721, -0.334261, 0.294672, -0.175717, -0.138198, -0.167299, 0.279356, -0.416468, -0.195916, 0.294649, -0.413469, -0.201421, 0.494176, -0.641528, -0.327032, -0.253911, 0.156896, -0.239156, -0.126013, 0.099021, 0.112872, 0.10119, 0.128474, 0.115316, 0.126197, 0.109043, 0.108848, 0.117155, 0.142052, 0.144238, 0.139648, 0.141108, 0.145028, 0.14266, 0.125216, 0.134665, 0.102444, 0.094576, 0.096536]"
COc1ccc(C[NH+]2CNc3c(c(C)nn3-c3ccccc3)C2)cc1,"[-0.129376, -0.24606, 0.270717, -0.228659, -0.111519, 0.023987, -0.095088, -0.04045, 0.097303, -0.421645, 0.223659, -0.216759, 0.240973, -0.381935, -0.51327, 0.057159, 0.153505, -0.17434, -0.077952, -0.10779, -0.077952, -0.17434, -0.019035, -0.111519, -0.228659, 0.107168, 0.107168, 0.107168, 0.13339, 0.125709, 0.131241, 0.131241, 0.333615, 0.133321, 0.133321, 0.336059, 0.134958, 0.134958, 0.134958, 0.131978, 0.115107, 0.111866, 0.115107, 0.131978, 0.119818, 0.119818, 0.125709, 0.13339]"
Clc1c(CC#N)c(=O)n(Cc2c3c(ccc2)cccc3)nc1,"[-0.033271, 0.105586, -0.054699, -0.203131, 0.380426, -0.544806, 0.435011, -0.618047, 0.070807, -0.096104, 0.035076, 0.018616, 0.068148, -0.147089, -0.08763, -0.151633, -0.147089, -0.099764, -0.091355, -0.147558, -0.205977, -0.025196, 0.186761, 0.186761, 0.115559, 0.115559, 0.11415, 0.109721, 0.106381, 0.11415, 0.110802, 0.10987, 0.113912, 0.156053]"
[O-][N+](=O)c1ccc([C@@]2(O)N(C(C)C)c3[n+](ccc[nH+]3)C2)cc1,"[-0.415818, 0.599418, -0.417722, 0.05676, -0.099838, -0.100653, -0.008507, 0.399435, -0.585723, -0.236996, 0.2418, -0.40453, -0.409327, 0.450271, 0.019495, 0.162585, -0.215771, 0.219792, -0.242656, -0.184368, -0.091053, -0.100567, 0.149136, 0.149679, 0.465411, 0.087585, 0.144316, 0.125935, 0.130849, 0.137188, 0.126741, 0.144892, 0.222916, 0.216302, 0.200124, 0.382894, 0.182824, 0.208652, 0.139692, 0.148837]"
S=C1N=C(O)/C(=C\NCC[NH+]2CCOCC2)C(=O)N1CCCC,"[-0.740234, 0.452866, -0.611106, 0.553906, -0.468922, -0.338175, 0.193454, -0.17592, -0.042334, -0.083768, 0.005596, -0.100165, 0.033897, -0.335735, 0.032832, -0.092206, 0.525296, -0.613896, -0.139768, -0.017734, -0.150788, -0.06783, -0.327639, 0.490494, 0.155415, 0.321241, 0.112107, 0.144999, 0.148562, 0.127685, 0.333405, 0.138898, 0.135992, 0.078926, 0.104219, 0.10368, 0.079099, 0.133843, 0.137726, 0.080939, 0.089656, 0.075791, 0.079915, 0.068325, 0.068463, 0.097744, 0.100049, 0.101199]"
CCOC(=O)c1sc(C)c(C(=O)OCC)c1N,"[-0.36545, 0.12705, -0.3008, 0.601575, -0.642654, -0.339327, 0.057351, 0.163479, -0.377112, -0.273902, 0.614864, -0.60544, -0.267431, 0.117428, -0.362857, 0.335831, -0.585351, 0.118134, 0.118134, 0.118134, 0.064923, 0.064923, 0.143327, 0.143327, 0.143327, 0.069255, 0.069255, 0.118134, 0.118134, 0.118134, 0.347801, 0.347801]"
O=C(OC)N[C@]1(C(=O)N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.666355, 0.753336, -0.288741, -0.122099, -0.53246, 0.262863, 0.5589, -0.657045, -0.657034, -0.353113, 0.105801, 0.071278, -0.583059, 0.119066, -0.630295, 0.105801, -0.606369, 0.102328, -0.570537, 0.111044, 0.111044, 0.111044, 0.377425, 0.37881, 0.37881, 0.059968, 0.070634, 0.070634, 0.454591, 0.059511, 0.39735, 0.059968, 0.433882, 0.084389, 0.428631]"
CCN(CC(F)(F)F)C(=[NH2+])NC1CCCCC1,"[-0.356067, 0.020351, -0.171553, -0.265074, 0.764064, -0.253308, -0.253308, -0.253308, 0.560496, -0.659735, -0.443757, 0.171839, -0.18462, -0.118077, -0.129863, -0.118077, -0.18462, 0.117276, 0.117276, 0.117276, 0.099421, 0.099421, 0.1832, 0.1832, 0.397487, 0.397487, 0.323608, 0.075232, 0.085316, 0.085316, 0.071232, 0.071232, 0.06877, 0.06877, 0.071232, 0.071232, 0.085316, 0.085316]"
C=Cc1ccc(Cn2cnc3onc(C(=O)OCC)c3c2=O)cc1,"[-0.323314, -0.089107, 0.095466, -0.133132, -0.142598, 0.062565, -0.078924, -0.100674, 0.259691, -0.480215, 0.40283, -0.059537, -0.210929, 0.084127, 0.595097, -0.548655, -0.278594, 0.126732, -0.363931, -0.255448, 0.533047, -0.574129, -0.142598, -0.133132, 0.138932, 0.138932, 0.107928, 0.113217, 0.117402, 0.121081, 0.121081, 0.149371, 0.077342, 0.077342, 0.120705, 0.120705, 0.120705, 0.117402, 0.113217]"
c1c(CC2CCCCC2)nnn1C1COC2C([NH2+]CC3CC3)COC12,"[-0.159343, 0.180134, -0.215053, 0.050512, -0.158723, -0.117954, -0.121311, -0.117954, -0.158723, -0.375382, -0.210812, 0.159872, -0.006957, 0.020993, -0.341202, 0.083958, 0.062842, -0.228282, -0.025063, -0.036698, -0.235409, -0.235409, -0.00076, -0.341202, 0.092163, 0.186515, 0.098091, 0.098091, 0.043912, 0.06723, 0.06723, 0.063995, 0.063995, 0.062425, 0.062425, 0.063995, 0.063995, 0.06723, 0.06723, 0.140613, 0.091395, 0.091395, 0.100307, 0.131289, 0.363841, 0.363841, 0.117017, 0.117017, 0.096012, 0.116908, 0.116908, 0.116908, 0.116908, 0.104409, 0.104409, 0.07023]"
Oc1cc(O)cc(Oc2c(O)cc(O)cc2O)c1,"[-0.566913, 0.392, -0.438517, 0.392, -0.566913, -0.42838, 0.312912, -0.248171, -0.03615, 0.28789, -0.531358, -0.437318, 0.383317, -0.572005, -0.437318, 0.28789, -0.531358, -0.42838, 0.475021, 0.161964, 0.475021, 0.153537, 0.469238, 0.167096, 0.475021, 0.167096, 0.469238, 0.153537]"
O=C([O-])C1(c2ccccc2)Cc2cccc(F)c2C1,"[-0.810528, 0.691183, -0.832825, -0.010511, 0.070337, -0.151437, -0.095189, -0.116875, -0.095189, -0.151437, -0.199058, 0.096841, -0.186035, -0.075032, -0.251369, 0.246665, -0.161245, -0.071618, -0.186536, 0.10665, 0.106001, 0.106165, 0.106001, 0.10665, 0.097313, 0.097313, 0.117808, 0.109485, 0.140102, 0.098184, 0.098184]"
Oc1cccc2c1CC[NH2+]C2c1cnc2ccccc2n1,"[-0.552444, 0.289108, -0.254291, -0.06228, -0.182169, 0.004049, -0.058601, -0.17867, 0.006356, -0.200518, 0.040295, 0.171325, 0.038323, -0.353628, 0.172555, -0.158777, -0.069029, -0.066583, -0.159315, 0.177994, -0.378453, 0.474843, 0.142103, 0.110774, 0.112861, 0.108057, 0.108057, 0.11725, 0.11725, 0.362733, 0.362733, 0.137022, 0.126491, 0.126157, 0.120467, 0.120467, 0.12749]"
CC1(C)CN(C(=O)C[NH3+])c2c(Br)cc(Cl)cc21,"[-0.387053, 0.199899, -0.387053, -0.089651, -0.16304, 0.506605, -0.581169, -0.103472, -0.412599, 0.083318, 0.047744, -0.082432, -0.217794, 0.163398, -0.131395, -0.197858, 0.018327, 0.119538, 0.119538, 0.119538, 0.119538, 0.119538, 0.119538, 0.103928, 0.103928, 0.154068, 0.154068, 0.399561, 0.399561, 0.399561, 0.155691, 0.146627]"
COCCC(=O)N1CCC2(C1)C[NH+](CC(C)(C)C)C2,"[-0.130978, -0.31465, 0.092892, -0.304662, 0.551447, -0.694949, -0.156734, -0.003197, -0.19743, 0.130803, -0.076575, -0.101029, 0.011255, -0.120517, 0.25327, -0.405878, -0.387359, -0.399718, -0.097141, 0.093733, 0.093733, 0.093733, 0.056508, 0.056508, 0.128951, 0.128951, 0.075456, 0.075456, 0.102788, 0.102788, 0.09283, 0.09283, 0.138608, 0.138608, 0.317794, 0.115311, 0.115311, 0.117115, 0.117115, 0.117115, 0.117115, 0.117115, 0.117115, 0.117115, 0.117115, 0.117115, 0.138608, 0.138608]"
C[NH+](C)C=Cc1c(C#N)c(=O)ncn1Cc1ccccc1,"[-0.251248, 0.085974, -0.251248, 0.035903, -0.207038, 0.270351, -0.214216, 0.340285, -0.48323, 0.586273, -0.647556, -0.50787, 0.264151, -0.048516, -0.093187, 0.078508, -0.154051, -0.090438, -0.104212, -0.090438, -0.154051, 0.153057, 0.153057, 0.153057, 0.349004, 0.153057, 0.153057, 0.153057, 0.173056, 0.197004, 0.16616, 0.134788, 0.134788, 0.117651, 0.110459, 0.106486, 0.110459, 0.117651]"
CC(c1ccco1)n1c(N)nc2ccc(F)c(F)c12,"[-0.376794, 0.112989, 0.147406, -0.227966, -0.212344, 0.019702, -0.177835, -0.140692, 0.531019, -0.700999, -0.691971, 0.17008, -0.171774, -0.221458, 0.152343, -0.144297, 0.096222, -0.120465, -0.011667, 0.125769, 0.125769, 0.125769, 0.112952, 0.159509, 0.148398, 0.12577, 0.384586, 0.384586, 0.130474, 0.144919]"
COc1ccc2ncc(N)c(Br)c2n1,"[-0.126209, -0.258009, 0.436307, -0.264849, -0.057067, 0.122457, -0.418266, 0.033522, 0.241487, -0.618997, -0.100433, -0.099494, 0.178654, -0.550835, 0.113591, 0.113591, 0.113591, 0.147357, 0.132864, 0.118834, 0.370953, 0.370953]"
O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1,"[-0.548337, 0.575621, -0.126783, 0.164613, -0.183787, -0.07916, -0.118364, -0.073899, -0.191144, -0.129076, 0.166072, -0.185016, -0.079555, -0.119833, -0.072377, -0.189082, 0.575627, -0.549089, -0.448943, 0.122096, 0.111981, 0.107701, 0.111981, 0.122096, 0.122096, 0.111981, 0.107701, 0.111981, 0.122096, 0.230398, 0.230398]"
CCOC(=O)c1nc[nH]c1N(C)Cc1ccccc1,"[-0.367191, 0.131142, -0.314826, 0.588792, -0.644558, -0.144575, -0.524841, 0.180344, -0.314391, 0.269673, -0.089202, -0.219215, -0.075642, 0.067324, -0.148829, -0.090212, -0.106722, -0.090212, -0.148829, 0.118094, 0.118094, 0.118094, 0.066228, 0.066228, 0.136565, 0.331538, 0.113153, 0.113153, 0.113153, 0.101134, 0.101134, 0.112542, 0.107596, 0.105126, 0.107596, 0.112542]"
Cc1cnc(CSc2nnc(CCc3ccccc3)o2)cn1,"[-0.411174, 0.296943, 0.016351, -0.359334, 0.211645, -0.215828, -0.005513, 0.31363, -0.369483, -0.364926, 0.426262, -0.228468, -0.155205, 0.103783, -0.159869, -0.098942, -0.11422, -0.098942, -0.159869, -0.21604, 0.022233, -0.388186, 0.138266, 0.138266, 0.138266, 0.120569, 0.148314, 0.148314, 0.134562, 0.134562, 0.09091, 0.09091, 0.113434, 0.106261, 0.106252, 0.106261, 0.113434, 0.126571]"
CC(C)(O)C1[NH2+]CCc2cccc(Br)c21,"[-0.463485, 0.394438, -0.445115, -0.629672, 0.034378, -0.201684, -0.000471, -0.195715, 0.080865, -0.153088, -0.071124, -0.153465, 0.074406, -0.125389, -0.043864, 0.133053, 0.133053, 0.133053, 0.133053, 0.133053, 0.133053, 0.439454, 0.109463, 0.366212, 0.366212, 0.109154, 0.109154, 0.11563, 0.11563, 0.121241, 0.120958, 0.12756]"
[O-]C(=O)CCCN1C(=O)C(=O)/C(=C\c2ccc(OC)cc2)C1,"[-0.856456, 0.751725, -0.846445, -0.279408, -0.1223, -0.022409, -0.084955, 0.398314, -0.65304, 0.334945, -0.492039, -0.076396, -0.035137, 0.044398, -0.099318, -0.240567, 0.277674, -0.237329, -0.127963, -0.22185, -0.093405, -0.078764, 0.112369, 0.100302, 0.085817, 0.083697, 0.094518, 0.092996, 0.129999, 0.123696, 0.135592, 0.112747, 0.105236, 0.104307, 0.137025, 0.121203, 0.111797, 0.109426]"
c1cncc(C[NH+]2CCC3(CN(c4cccnc4)C3)C2)c1,"[-0.133286, 0.105241, -0.416653, 0.057516, 0.024366, -0.10162, 0.0072, -0.03626, -0.209092, 0.129114, -0.092933, -0.199794, 0.141657, -0.14758, -0.122678, 0.056266, -0.421974, 0.00132, -0.090274, -0.091601, -0.079763, 0.13314, 0.095758, 0.116257, 0.141106, 0.141106, 0.329449, 0.115361, 0.115361, 0.111273, 0.111273, 0.093483, 0.093483, 0.129849, 0.128099, 0.086716, 0.099853, 0.093483, 0.093483, 0.128266, 0.128266, 0.135761]"
COc1cc(OC)nc(OC(C(=O)[O-])c2ccccc2)n1,"[-0.123603, -0.22521, 0.498306, -0.479282, 0.498306, -0.22521, -0.123603, -0.600682, 0.610893, -0.303491, 0.030075, 0.685359, -0.822698, -0.78513, 0.046329, -0.133786, -0.09307, -0.102448, -0.09307, -0.133786, -0.600682, 0.108963, 0.108963, 0.108963, 0.182982, 0.108963, 0.108963, 0.108963, 0.093795, 0.112242, 0.108299, 0.104844, 0.108299, 0.112242]"
O=C(NCc1ccccc1)/C(C#N)=C(\NCc1ccccc1)C,"[-0.642831, 0.554223, -0.409596, -0.002944, 0.072371, -0.151558, -0.097778, -0.105545, -0.095454, -0.148322, -0.356812, 0.371825, -0.629961, 0.376388, -0.288144, -0.028665, 0.068126, -0.154821, -0.095119, -0.107662, -0.093985, -0.147416, -0.425347, 0.315514, 0.072422, 0.081007, 0.113156, 0.10775, 0.107096, 0.104291, 0.119415, 0.313146, 0.112289, 0.087659, 0.112071, 0.108025, 0.105006, 0.107408, 0.112522, 0.154112, 0.155253, 0.150887]"
Cn1ncc(NC(=O)OC(C)(C)C)c1C(O)C(=O)[O-],"[-0.24785, 0.221165, -0.436854, -0.114118, 0.10377, -0.441919, 0.761657, -0.700851, -0.336981, 0.456143, -0.433947, -0.433947, -0.433947, -0.044441, 0.103536, -0.59817, 0.668659, -0.835534, -0.767064, 0.120254, 0.120254, 0.120254, 0.126207, 0.353222, 0.127695, 0.127695, 0.127695, 0.127695, 0.127695, 0.127695, 0.127695, 0.127695, 0.127695, 0.082668, 0.438576]"
COc1cc(C)c(-c2c(N)c(C)nn2C)c(OC)c1,"[-0.126455, -0.24078, 0.302466, -0.344456, 0.179096, -0.368659, -0.164051, -0.008724, 0.064811, -0.687577, 0.142846, -0.36549, -0.53532, 0.183333, -0.242744, 0.257812, -0.223589, -0.124935, -0.385827, 0.106498, 0.106498, 0.106498, 0.126384, 0.120011, 0.120011, 0.120011, 0.333703, 0.333703, 0.125847, 0.125847, 0.125847, 0.123282, 0.123282, 0.123282, 0.107124, 0.107124, 0.107124, 0.146169]"
Cc1nn(-c2c(CO)c(C)nn2C)c(C)c1Cl,"[-0.383545, 0.227845, -0.442003, 0.061187, 0.088615, -0.177495, 0.140324, -0.60881, 0.223286, -0.389985, -0.470098, 0.18199, -0.252565, 0.152275, -0.388207, -0.095908, -0.070466, 0.137201, 0.137201, 0.137201, 0.066513, 0.066513, 0.414112, 0.136245, 0.136245, 0.136245, 0.135056, 0.135056, 0.135056, 0.14364, 0.14364, 0.14364]"
CCNC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O,"[-0.353961, 0.097228, -0.4703, 0.698296, -0.732115, -0.535327, 0.171637, -0.454313, 0.24107, 0.013076, -0.119576, -0.092782, -0.088478, -0.094286, -0.119015, -0.070962, -0.094369, -0.101491, -0.059648, -0.174162, 0.147034, -0.121988, -0.217582, 0.464959, -0.596518, 0.110849, 0.112421, 0.116342, 0.051921, 0.056979, 0.365132, 0.349406, 0.083501, 0.109597, 0.112863, 0.109766, 0.111306, 0.113677, 0.117082, 0.116062, 0.119564, 0.132952, 0.13136, 0.122905, 0.119888]"
O=C([O-])CCC=Cc1ccc(Br)s1,"[-0.8276, 0.752386, -0.876235, -0.278058, -0.102256, -0.075828, -0.175723, 0.041009, -0.158466, -0.166206, 0.002514, -0.067263, 0.028541, 0.111755, 0.111755, 0.080623, 0.080623, 0.103729, 0.12741, 0.13991, 0.147377]"
Cc1nc2nc(S(=O)(=O)CCCC#N)[nH]c2cc1Br,"[-0.406682, 0.299784, -0.47003, 0.292269, -0.512893, 0.182443, 1.119772, -0.627305, -0.627305, -0.319413, -0.074607, -0.186433, 0.394427, -0.563414, -0.264822, 0.133508, -0.156127, 0.010445, -0.09182, 0.134992, 0.134992, 0.134992, 0.179022, 0.179022, 0.096962, 0.096962, 0.166699, 0.166699, 0.400691, 0.177171]"
O1c2c(cccc2)-c2n(CC)cc3c(NCC[NH+](C)C)ccc1c23,"[-0.235194, 0.227366, -0.048356, -0.138761, -0.120399, -0.088967, -0.218693, 0.042247, 0.049906, 0.011492, -0.35226, -0.167862, -0.070152, 0.165107, -0.437753, -0.002106, -0.073124, 0.077467, -0.246002, -0.24583, -0.249464, -0.261889, 0.215423, -0.1288, 0.11361, 0.109574, 0.108405, 0.135317, 0.097555, 0.089958, 0.114937, 0.121131, 0.10926, 0.139882, 0.304538, 0.07092, 0.084128, 0.120039, 0.126972, 0.338551, 0.149915, 0.140877, 0.143062, 0.146907, 0.139487, 0.143536, 0.115963, 0.132083]"
CC(C)[NH+]1CNC2=NC(c3cccnc3)n3c(nc4ccccc34)N2C1,"[-0.399753, 0.216804, -0.399068, -0.099138, 0.100108, -0.436027, 0.4951, -0.618345, 0.259808, -0.028468, -0.058861, -0.130605, 0.108355, -0.417796, 0.065232, -0.19873, 0.43167, -0.593895, 0.162198, -0.170611, -0.115593, -0.104204, -0.175345, 0.098287, -0.217801, 0.070062, 0.132723, 0.132723, 0.132723, 0.104766, 0.132723, 0.132723, 0.132723, 0.345784, 0.132827, 0.132827, 0.376279, 0.079167, 0.129274, 0.130784, 0.09471, 0.102105, 0.125694, 0.106177, 0.109151, 0.124043, 0.133345, 0.133345]"
CC1CCCC([NH2+]C2CCCCCC2)(C(N)=O)C1,"[-0.364274, 0.091875, -0.165733, -0.113199, -0.206481, 0.144323, -0.299314, 0.15357, -0.189039, -0.111464, -0.126196, -0.126196, -0.111464, -0.189039, 0.580854, -0.661822, -0.663026, -0.251067, 0.107612, 0.107612, 0.107612, 0.05041, 0.081078, 0.081078, 0.075966, 0.075966, 0.10658, 0.10658, 0.353975, 0.353975, 0.051722, 0.097886, 0.097886, 0.0735, 0.0735, 0.065633, 0.065633, 0.065633, 0.065633, 0.0735, 0.0735, 0.097886, 0.097886, 0.38912, 0.38912, 0.110605, 0.110605]"
CCCNC(=O)c1snc(-c2ccccn2)c1NC(C)=O,"[-0.324042, -0.106776, 0.030226, -0.366276, 0.569655, -0.661858, -0.187649, 0.259467, -0.407528, 0.129736, 0.195813, -0.168617, -0.016118, -0.136872, 0.112007, -0.412644, 0.133881, -0.421168, 0.674368, -0.510391, -0.691317, 0.102339, 0.102339, 0.102339, 0.075905, 0.075905, 0.081159, 0.081159, 0.305124, 0.146411, 0.123483, 0.132724, 0.096248, 0.377776, 0.16773, 0.16773, 0.16773]"
CC(C)(C)OC(=O)NC1(C(=O)[O-])CCCc2ccccc21,"[-0.432349, 0.454769, -0.432349, -0.432349, -0.403698, 0.752943, -0.630138, -0.514296, 0.135487, 0.65869, -0.794764, -0.774985, -0.175851, -0.121117, -0.165719, 0.074359, -0.16003, -0.103805, -0.112212, -0.137139, -0.022773, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.123706, 0.309956, 0.086952, 0.086952, 0.071234, 0.071234, 0.084545, 0.084545, 0.109911, 0.103576, 0.108365, 0.106709]"
CCCC(C(N)=O)(c1ccccc1)c1cnccn1,"[-0.322132, -0.076585, -0.178636, -0.078171, 0.60403, -0.673826, -0.701775, 0.056868, -0.140961, -0.092462, -0.101997, -0.092462, -0.140961, 0.198853, 0.024919, -0.339201, 0.052201, 0.064967, -0.348926, 0.102624, 0.102624, 0.102624, 0.067845, 0.067845, 0.091944, 0.091944, 0.387047, 0.387047, 0.113589, 0.109014, 0.107196, 0.109014, 0.113589, 0.108947, 0.111576, 0.111785]"
s1c(N)c(C([O-])=O)c2c1C[NH+](Cc1ccccc1)CC2,"[-0.042648, 0.264952, -0.618815, -0.320508, 0.696321, -0.818974, -0.83577, 0.055902, -0.117594, -0.047201, 0.00174, -0.095476, 0.062948, -0.149573, -0.091625, -0.09752, -0.092195, -0.144946, -0.040689, -0.161621, 0.345968, 0.395618, 0.124441, 0.131133, 0.318743, 0.128768, 0.128974, 0.130293, 0.110382, 0.108986, 0.110594, 0.118975, 0.102361, 0.12603, 0.09816, 0.113864]"
C[NH2+]C(C)(C[NH+]1CCC(c2ccccc2)C1)C(=O)[O-],"[-0.195217, -0.189018, 0.137901, -0.429821, -0.143011, 0.009828, -0.034986, -0.174418, -0.014937, 0.066808, -0.15986, -0.092696, -0.113794, -0.092696, -0.15986, -0.062795, 0.649332, -0.75698, -0.760338, 0.138105, 0.138105, 0.138105, 0.358529, 0.358529, 0.14483, 0.14483, 0.14483, 0.151231, 0.151231, 0.321602, 0.123165, 0.123165, 0.102482, 0.102482, 0.08182, 0.112688, 0.105824, 0.107021, 0.105824, 0.112688, 0.124737, 0.124737]"
S=C1N(CC=C)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.620111, 0.417507, -0.182791, -0.001283, -0.064281, -0.335371, 0.487146, -0.511286, 0.08384, 0.034681, -0.133096, -0.0876, -0.098266, -0.0876, -0.133096, 0.034681, -0.133096, -0.0876, -0.098266, -0.0876, -0.133096, -0.380348, 0.106674, 0.106674, 0.107022, 0.143836, 0.143836, 0.115918, 0.110869, 0.109099, 0.110869, 0.115918, 0.115918, 0.110869, 0.109099, 0.110869, 0.115918, 0.383545]"
O=[n+]1c2c(n(O)nc1N(CC)CC)cc1c(c2)CC([NH+](C)C)C1,"[-0.444762, 0.230819, 0.0947, 0.063145, 0.377161, -0.37179, -0.301674, 0.32246, -0.119132, 0.034471, -0.36061, 0.024119, -0.358615, -0.193893, 0.123501, 0.131992, -0.193316, -0.241374, 0.125246, 0.038132, -0.246985, -0.250294, -0.241334, 0.476038, 0.08353, 0.100774, 0.108475, 0.112072, 0.12315, 0.094532, 0.075589, 0.117699, 0.113237, 0.128284, 0.175158, 0.153811, 0.13326, 0.149924, 0.112354, 0.337599, 0.154242, 0.140673, 0.145107, 0.146477, 0.141895, 0.153871, 0.132121, 0.148164]"
Cc1ccsc1C1(C(=O)N2CC3C4CCC(O4)C3C2)CC1(C)C,"[-0.359137, 0.100858, -0.185306, -0.194522, 0.033005, -0.071382, -0.055357, 0.486189, -0.665637, -0.164489, -0.050189, -0.075674, 0.175898, -0.19565, -0.19565, 0.175898, -0.429056, -0.075674, -0.050189, -0.303234, 0.227999, -0.376819, -0.376819, 0.119083, 0.119083, 0.119083, 0.133561, 0.159245, 0.087792, 0.087792, 0.078103, 0.077974, 0.09316, 0.09316, 0.09316, 0.09316, 0.077974, 0.078103, 0.087792, 0.087792, 0.131298, 0.131298, 0.112721, 0.112721, 0.112721, 0.112721, 0.112721, 0.112721]"
CC1Cc2cc(C([NH3+])C(F)(F)C(F)(F)F)ccc2O1,"[-0.403248, 0.267064, -0.230074, 0.007709, -0.167136, -0.002074, 0.016777, -0.436308, 0.323656, -0.176348, -0.176348, 0.624969, -0.210597, -0.210597, -0.210597, -0.121793, -0.209089, 0.225706, -0.319199, 0.124824, 0.124824, 0.124824, 0.047472, 0.112996, 0.112996, 0.145155, 0.155093, 0.399658, 0.399658, 0.399658, 0.121308, 0.139059]"
ClC[C@@]1(O)[C@H]2C(=O)OCC(C([O-])=O)=C[C@@H]2[C@@H](C(C)C)CC1,"[-0.186579, -0.149307, 0.359623, -0.645903, -0.233805, 0.646044, -0.6037, -0.31792, 0.058332, -0.117548, 0.702648, -0.830523, -0.822927, -0.111846, -0.004505, -0.027411, 0.092326, -0.368476, -0.364725, -0.150562, -0.233406, 0.120248, 0.121369, 0.431123, 0.131365, 0.096812, 0.102446, 0.105671, 0.084088, 0.064065, 0.045121, 0.109378, 0.109098, 0.105882, 0.108574, 0.104201, 0.107002, 0.08299, 0.088512, 0.10932, 0.082906]"
CCOC(=O)c1csc(-n2cc(C#N)c(-c3cccs3)n2)n1,"[-0.364405, 0.126422, -0.276591, 0.592884, -0.611948, 0.060758, -0.193217, 0.157611, 0.227939, 0.155429, -0.021522, -0.096963, 0.345781, -0.499217, 0.173708, -0.051542, -0.126355, -0.113852, -0.167334, 0.084014, -0.344675, -0.403401, 0.119456, 0.119456, 0.119456, 0.073308, 0.073308, 0.20885, 0.192727, 0.130525, 0.137213, 0.172179]"
Fc1nc2oc(-c3cnc4n(C)ccc4c3)nc2cc1,"[-0.165113, 0.459639, -0.52494, 0.364294, -0.22692, 0.39651, -0.102439, 0.092708, -0.44387, 0.256974, 0.023282, -0.227723, -0.044341, -0.260027, -0.011755, -0.068253, -0.497737, 0.086253, -0.052088, -0.278404, 0.09852, 0.116886, 0.116325, 0.139406, 0.147762, 0.149531, 0.131481, 0.152852, 0.171188]"
CCC(C(=O)OC)C(C)(O)Cc1ccc(OC)cc1,"[-0.32734, -0.080939, -0.204863, 0.633412, -0.642937, -0.232613, -0.131671, 0.390862, -0.444779, -0.638367, -0.277293, 0.080843, -0.121593, -0.229241, 0.255193, -0.257124, -0.12472, -0.229241, -0.121593, 0.105789, 0.105789, 0.105789, 0.078012, 0.078012, 0.101197, 0.114266, 0.114266, 0.114266, 0.124298, 0.124298, 0.124298, 0.409805, 0.103149, 0.103149, 0.114005, 0.127989, 0.104544, 0.104544, 0.104544, 0.127989, 0.114005]"
CS(=O)(=O)NC1CCN(C(=O)c2cc3cnsc3s2)C1,"[-0.570282, 1.34615, -0.691653, -0.691653, -0.600725, 0.184226, -0.209546, -0.03144, -0.128544, 0.507524, -0.671896, -0.12848, -0.141415, 0.008136, 0.091226, -0.421588, 0.208124, -0.094286, 0.139438, -0.06976, 0.220028, 0.220028, 0.220028, 0.361648, 0.050959, 0.103633, 0.103633, 0.082424, 0.082424, 0.174554, 0.152231, 0.097429, 0.097429]"
[O-]C(=O)CC[C@]1(C)c2c(cc(C(C)C)cc2)CC[C@H]1C(O)(C)C,"[-0.879065, 0.755344, -0.823668, -0.282454, -0.158889, 0.134434, -0.385324, -0.003688, 0.063264, -0.207425, 0.072284, 0.087905, -0.358246, -0.357744, -0.188048, -0.144076, -0.163025, -0.152817, -0.119764, 0.419841, -0.660305, -0.413955, -0.435347, 0.113803, 0.109137, 0.074495, 0.067902, 0.114837, 0.112663, 0.110011, 0.105283, 0.052455, 0.103545, 0.10348, 0.101476, 0.103368, 0.103578, 0.102097, 0.103803, 0.107344, 0.085605, 0.090645, 0.082066, 0.072556, 0.063632, 0.409977, 0.121763, 0.11249, 0.115294, 0.118184, 0.12073, 0.118549]"
CC1Oc2ccc(CC3C(=O)NN=C3N)cc2NC1=O,"[-0.388752, 0.135107, -0.275339, 0.150073, -0.192904, -0.149985, 0.093822, -0.152232, -0.190649, 0.545619, -0.678736, -0.26348, -0.528364, 0.424796, -0.650153, -0.240758, 0.125068, -0.395668, 0.543667, -0.656438, 0.128275, 0.128275, 0.128275, 0.088212, 0.138317, 0.103148, 0.100278, 0.100278, 0.154957, 0.368418, 0.381375, 0.381375, 0.148492, 0.395633]"
CCc1c(OCc2ccccc2)nc2n(c1=O)CCS2,"[-0.325616, -0.059432, -0.25302, 0.421591, -0.225238, 0.028332, 0.06577, -0.147555, -0.093711, -0.108211, -0.093711, -0.147555, -0.53727, 0.321843, -0.139888, 0.499307, -0.671013, 0.006037, -0.1469, -0.036245, 0.102108, 0.102108, 0.102108, 0.075695, 0.075695, 0.087659, 0.087659, 0.112475, 0.105686, 0.106863, 0.105686, 0.112475, 0.103774, 0.103774, 0.129359, 0.129359]"
Nc1cc2c(cc1F)N1CCCC1=NS2(=O)=O,"[-0.694751, 0.184505, -0.176325, -0.211074, 0.195573, -0.304973, 0.225631, -0.13264, -0.118832, -0.022746, -0.126669, -0.223975, 0.445021, -0.651902, 1.239912, -0.670015, -0.666894, 0.365896, 0.361768, 0.159531, 0.176504, 0.09957, 0.090532, 0.091759, 0.100981, 0.133128, 0.130483]"
Cc1ccc(NC(=O)N2CCC([NH+](C)C)C2)cc1C#N,"[-0.383229, 0.1302, -0.141502, -0.163864, 0.25624, -0.444755, 0.635275, -0.671722, -0.21168, -0.014236, -0.197225, 0.099745, 0.04414, -0.247229, -0.247229, -0.077169, -0.210588, -0.017999, 0.34255, -0.532061, 0.127759, 0.127759, 0.127759, 0.127068, 0.124958, 0.344852, 0.085444, 0.085444, 0.111387, 0.111387, 0.118588, 0.334765, 0.146287, 0.146287, 0.146287, 0.146287, 0.146287, 0.146287, 0.092828, 0.092828, 0.161786]"
Ic1ccc2c(n1)CCCO2,"[-0.135661, 0.196645, -0.153374, -0.130678, 0.175112, 0.176894, -0.427142, -0.189853, -0.16402, 0.061683, -0.270708, 0.146857, 0.147883, 0.105583, 0.105583, 0.098374, 0.098374, 0.079224, 0.079224]"
CCc1noc(C)c1C(=O)N(c1ccccc1)c1nc(C)cs1,"[-0.309603, -0.130886, 0.230195, -0.33673, -0.079235, 0.323945, -0.422004, -0.307868, 0.561039, -0.549899, -0.209207, 0.164628, -0.16864, -0.07297, -0.094692, -0.07297, -0.16864, 0.289486, -0.501783, 0.297677, -0.392012, -0.313792, 0.059274, 0.106951, 0.106951, 0.106951, 0.10992, 0.10992, 0.157332, 0.157332, 0.157332, 0.136381, 0.114903, 0.114668, 0.114903, 0.136381, 0.131029, 0.131029, 0.131029, 0.181676]"
O=C([O-])C1CCCSc2c(Br)cccc21,"[-0.80817, 0.71801, -0.849798, -0.159096, -0.133834, -0.112797, -0.11795, -0.148902, -0.03039, 0.079362, -0.146893, -0.145787, -0.071223, -0.141665, 0.086047, 0.083838, 0.079856, 0.079856, 0.083625, 0.083625, 0.1068, 0.1068, 0.131253, 0.115599, 0.111833]"
[NH3+]CC1(C[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1,"[-0.42985, -0.00896, 0.091353, -0.109544, -0.009495, -0.075864, -0.063669, -0.181214, 0.210321, -0.227743, -0.048636, -0.216346, 0.176771, -0.156011, -0.288369, -0.063669, -0.075864, -0.26678, -0.26678, 0.396653, 0.396653, 0.396653, 0.112236, 0.112236, 0.137936, 0.137936, 0.309317, 0.134848, 0.134848, 0.10795, 0.10795, 0.120478, 0.111492, 0.127112, 0.145754, 0.10795, 0.10795, 0.134848, 0.134848, 0.133675, 0.133675, 0.133675, 0.133675]"
s1c(C(=O)c2cc3nc(NC(=O)OC)[nH]c3cc2)cc(C[NH3+])c1,"[0.131004, -0.133017, 0.460345, -0.560758, -0.051475, -0.193354, 0.164325, -0.637457, 0.539765, -0.498435, 0.763399, -0.669407, -0.251624, -0.129461, -0.378493, 0.157754, -0.171649, -0.136131, -0.14272, 0.054614, 0.012788, -0.439706, -0.197891, 0.138624, 0.41285, 0.116446, 0.113369, 0.130209, 0.36173, 0.139283, 0.116564, 0.157489, 0.115631, 0.120461, 0.387668, 0.397193, 0.405628, 0.194442]"
Cc1c(C(C[NH3+])c2cccs2)c2ccccc2n1C,"[-0.381685, 0.150339, -0.150112, -0.022704, 0.015211, -0.430964, -0.00228, -0.181778, -0.113432, -0.207247, 0.035015, -0.036573, -0.146627, -0.143013, -0.123052, -0.198963, 0.096775, -0.024207, -0.219084, 0.12781, 0.12781, 0.12781, 0.111278, 0.105424, 0.105424, 0.390042, 0.390042, 0.390042, 0.132398, 0.127065, 0.160031, 0.111494, 0.099848, 0.104449, 0.119566, 0.11795, 0.11795, 0.11795]"
O=C(OC)[C@@H]1C=CCON2[C@H]1c1n(C)c3c(cccc3)c1CC2,"[-0.593818, 0.613207, -0.254714, -0.125629, -0.158551, -0.122056, -0.133831, 0.049591, -0.240283, -0.101529, 0.037519, 0.023514, -0.011333, -0.22028, 0.097606, -0.042584, -0.135983, -0.146541, -0.120433, -0.198949, -0.092807, -0.147793, -0.063725, 0.109608, 0.120544, 0.108141, 0.130885, 0.110836, 0.110771, 0.0876, 0.071231, 0.085395, 0.111319, 0.123915, 0.133734, 0.108393, 0.102585, 0.104618, 0.11872, 0.098316, 0.076358, 0.093424, 0.083009]"
O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,"[-0.586639, 0.698818, -0.251265, 0.237013, -0.128109, -0.078092, 0.10491, -0.350355, -0.014215, 0.508085, -0.543012, -0.233979, -0.049537, 0.080229, -0.118907, -0.076399, -0.08914, -0.129034, 0.764294, -0.257136, -0.257136, -0.257136, -0.132256, 0.170817, 0.144132, 0.108209, 0.121492, 0.121492, 0.121208, 0.122251, 0.126665, 0.122731]"
Cc1snc2sc3c(=O)[nH]c(CC(=O)NC(C)C)nc3c12,"[-0.362823, 0.133062, 0.193611, -0.454846, 0.19404, 0.053101, -0.231773, 0.569788, -0.677884, -0.38451, 0.474196, -0.388655, 0.608209, -0.667916, -0.435087, 0.259419, -0.39289, -0.39289, -0.472985, 0.258528, -0.138157, 0.143212, 0.143212, 0.143212, 0.359249, 0.18204, 0.18204, 0.347, 0.054569, 0.116987, 0.116987, 0.116987, 0.116987, 0.116987, 0.116987]"
CCOC(=O)c1c(NC(C)=O)sc2c1CC(C)(C)[NH2+]C2(C)C,"[-0.362954, 0.121782, -0.25643, 0.60624, -0.603088, -0.259304, 0.19307, -0.390074, 0.692055, -0.503139, -0.658697, 0.064296, -0.142456, 0.079726, -0.257721, 0.359018, -0.42531, -0.42531, -0.332591, 0.357215, -0.434459, -0.434459, 0.119534, 0.119534, 0.119534, 0.070661, 0.070661, 0.339447, 0.172046, 0.172046, 0.172046, 0.122723, 0.122723, 0.136837, 0.136837, 0.136837, 0.136837, 0.136837, 0.136837, 0.36791, 0.36791, 0.142466, 0.142466, 0.142466, 0.142466, 0.142466, 0.142466]"
CCOC(=O)C1(C[NH3+])CCN(C(=O)OC(C)(C)C)CC1,"[-0.36013, 0.118302, -0.250009, 0.575621, -0.577296, -0.011244, -0.015123, -0.435627, -0.196743, -0.012291, -0.241012, 0.686732, -0.680728, -0.33987, 0.452757, -0.43171, -0.43171, -0.43171, -0.012291, -0.196743, 0.119745, 0.119745, 0.119745, 0.074148, 0.074148, 0.117348, 0.117348, 0.390014, 0.390014, 0.390014, 0.11043, 0.11043, 0.077246, 0.077246, 0.125317, 0.125317, 0.125317, 0.125317, 0.125317, 0.125317, 0.125317, 0.125317, 0.125317, 0.077246, 0.077246, 0.11043, 0.11043]"
[O-]C(=O)C(OC1N(C(=O)OCC)C(=O)C1CC)C,"[-0.776196, 0.661639, -0.821516, 0.115192, -0.340232, 0.258504, -0.341887, 0.741944, -0.650172, -0.30974, 0.129477, -0.360993, 0.573217, -0.534926, -0.201648, -0.07432, -0.326094, -0.373013, 0.071312, 0.069761, 0.071585, 0.073831, 0.121265, 0.117352, 0.118712, 0.14273, 0.086412, 0.083548, 0.099579, 0.106523, 0.106174, 0.118091, 0.119719, 0.12417]"
Cc1nc2sc(C(=O)[O-])c(C)n2c1C(=O)N(C)C,"[-0.381799, 0.235589, -0.576944, 0.22942, 0.07528, -0.235677, 0.744217, -0.797048, -0.795372, 0.201963, -0.382767, -0.05604, -0.11717, 0.485369, -0.674542, -0.036709, -0.223632, -0.240658, 0.132782, 0.132782, 0.132782, 0.144011, 0.144011, 0.144011, 0.119357, 0.119357, 0.119357, 0.119357, 0.119357, 0.119357]"
CC1C[NH+](CC(=O)c2ccc(N)c(N)c2)CC(C)O1,"[-0.405079, 0.239862, -0.126613, 0.034238, -0.185174, 0.44622, -0.5563, -0.093769, -0.113264, -0.22815, 0.23243, -0.662826, 0.173109, -0.732083, -0.207062, -0.126613, 0.239862, -0.405079, -0.376639, 0.125703, 0.125703, 0.125703, 0.050577, 0.133753, 0.133753, 0.320454, 0.164955, 0.164955, 0.12489, 0.132938, 0.366903, 0.366903, 0.350121, 0.350121, 0.120302, 0.133753, 0.133753, 0.050577, 0.125703, 0.125703, 0.125703]"
Cc1cc(C)c(C)c(C(C(=O)N2CC[NH2+]CC2)C(C)C)c1C,"[-0.361246, 0.088031, -0.246831, 0.088031, -0.361246, 0.03093, -0.362849, -0.022996, -0.165832, 0.49803, -0.640309, -0.164143, -0.054893, -0.028408, -0.202776, -0.028408, -0.054893, 0.122551, -0.368246, -0.368246, 0.03093, -0.362849, 0.114971, 0.114971, 0.114971, 0.108531, 0.114971, 0.114971, 0.114971, 0.116688, 0.116688, 0.116688, 0.095803, 0.100933, 0.100933, 0.120967, 0.120967, 0.383275, 0.383275, 0.120967, 0.120967, 0.100933, 0.100933, 0.040377, 0.107808, 0.107808, 0.107808, 0.107808, 0.107808, 0.107808, 0.116688, 0.116688, 0.116688]"
O[C@]12[C@H]([C@H](O)C(=C)CC1)[C@@H](C(O)(C)C)CC[C@@H]2C,"[-0.607333, 0.294989, -0.102915, 0.191401, -0.629208, 0.089593, -0.425643, -0.160035, -0.21848, -0.061486, 0.418788, -0.671768, -0.436337, -0.436337, -0.146228, -0.154867, -0.01103, -0.356599, 0.405221, 0.071149, 0.044787, 0.434699, 0.138027, 0.138027, 0.086042, 0.086042, 0.083917, 0.083917, 0.056659, 0.421546, 0.116526, 0.116526, 0.116526, 0.116526, 0.116526, 0.116526, 0.075025, 0.075025, 0.071233, 0.071233, 0.060959, 0.106944, 0.106944, 0.106944]"
[NH3+]C(c1c(F)cccc1I)C(F)(F)F,"[-0.423713, -0.015018, -0.120497, 0.275477, -0.141379, -0.216738, -0.019559, -0.142772, 0.035589, -0.0242, 0.719835, -0.236557, -0.236557, -0.236557, 0.389788, 0.389788, 0.389788, 0.180338, 0.164873, 0.132777, 0.135293]"
s1n2c3c(cccc3)c(=O)cc2c2c1nccc2,"[0.134888, -0.114898, 0.182776, -0.10511, -0.082113, -0.106206, -0.04732, -0.193462, 0.440402, -0.69149, -0.357517, 0.208219, -0.048391, 0.162294, -0.390748, 0.126243, -0.148851, -0.027072, 0.114993, 0.119539, 0.119188, 0.141841, 0.162259, 0.113711, 0.142023, 0.144804]"
COc1ccc(C2(CNC(=O)C(CO)NC(N)=O)CCCCC2)cc1,"[-0.127722, -0.259291, 0.255683, -0.236117, -0.113556, 0.023105, 0.079979, -0.020554, -0.39099, 0.530667, -0.663171, -0.001645, 0.08177, -0.607355, -0.491249, 0.763541, -0.771495, -0.763952, -0.17804, -0.117922, -0.121864, -0.117922, -0.17804, -0.113556, -0.236117, 0.104784, 0.104784, 0.104784, 0.12755, 0.110187, 0.074247, 0.074247, 0.331858, 0.106579, 0.075371, 0.075371, 0.433003, 0.340531, 0.387746, 0.387746, 0.07702, 0.07702, 0.065198, 0.065198, 0.065213, 0.065213, 0.065198, 0.065198, 0.07702, 0.07702, 0.110187, 0.12755]"
[NH3+]C1c2cccc(Br)c2C[NH+]2CCCC12,"[-0.448566, 0.102339, 0.006379, -0.156049, -0.065514, -0.139271, 0.064796, -0.109298, 0.004221, -0.090277, 0.020756, -0.040691, -0.148581, -0.193184, 0.062427, 0.399724, 0.399724, 0.399724, 0.132996, 0.142333, 0.124067, 0.132468, 0.134619, 0.134619, 0.343847, 0.119421, 0.119421, 0.099, 0.099, 0.1089, 0.1089, 0.131751]"
ClCCCn1c2c3c(ccc2)cccc3c1=C(C#N)C#N,"[-0.21526, -0.019978, -0.162475, -0.040745, -0.045961, 0.1196, -0.063457, 0.085505, -0.120898, -0.073943, -0.157236, -0.120898, -0.09405, -0.065073, -0.02386, 0.183639, -0.17914, 0.335565, -0.531664, 0.335565, -0.531664, 0.115085, 0.115085, 0.100828, 0.100828, 0.10293, 0.10293, 0.124718, 0.117269, 0.143069, 0.124718, 0.119912, 0.119054]"
CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCOCC1,"[-0.364405, 0.169298, -0.387001, -0.037588, -0.386524, 0.544815, -0.653426, -0.059328, -0.110394, -0.097557, -0.076604, -0.100208, -0.091814, 0.482097, -0.658247, -0.149597, -0.063988, 0.045053, -0.346046, 0.047369, -0.083597, 0.123003, 0.126027, 0.123798, 0.112873, 0.132706, 0.137421, 0.32863, 0.13227, 0.114393, 0.112504, 0.115298, 0.107731, 0.104064, 0.093579, 0.089322, 0.064527, 0.059907, 0.088342, 0.09608, 0.115214]"
COc1ccc(S(=O)(=O)Cc2cnc(C)cn2)cc1,"[-0.132492, -0.224451, 0.296799, -0.217143, -0.046335, -0.162614, 1.145922, -0.678818, -0.678818, -0.400162, 0.237922, 0.018081, -0.383014, 0.292739, -0.413246, 0.0189, -0.358189, -0.046335, -0.217143, 0.110744, 0.110744, 0.110744, 0.148114, 0.132312, 0.194012, 0.194012, 0.128777, 0.139111, 0.139111, 0.139111, 0.121181, 0.132312, 0.148114]"
ClCC(=O)N1C(=O)O[C@H]2O[C@@](C#CCCCCC)(C)[C@H](O)C[C@@H]12,"[-0.118142, -0.205037, 0.603986, -0.572676, -0.314583, 0.73951, -0.62205, -0.352322, 0.329537, -0.34457, 0.329318, -0.262638, -0.029335, -0.090305, -0.118853, -0.128551, -0.074565, -0.328203, -0.421393, 0.179649, -0.60052, -0.244209, 0.04159, 0.174882, 0.174882, 0.089374, 0.106545, 0.106545, 0.073131, 0.073131, 0.069457, 0.069457, 0.062714, 0.062714, 0.096914, 0.096914, 0.096914, 0.137847, 0.137847, 0.137847, 0.064205, 0.416688, 0.12543, 0.12543, 0.105499]"
Cn1cc(C[NH+]2CC3CCC(C2)N3S(C)(=O)=O)cn1,"[-0.268153, 0.245052, -0.126781, -0.056416, -0.074618, 0.0092, -0.094303, 0.125898, -0.19862, -0.19862, 0.125898, -0.094303, -0.392705, 1.257593, -0.564065, -0.659451, -0.659451, -0.039843, -0.435809, 0.134839, 0.134839, 0.134839, 0.177046, 0.130871, 0.130871, 0.332815, 0.129056, 0.129056, 0.105451, 0.100856, 0.100856, 0.100856, 0.100856, 0.105451, 0.129056, 0.129056, 0.215622, 0.215622, 0.215622, 0.14597]"
CCOc1nc(OCC)c(Br)c(OCC)n1,"[-0.367091, 0.131254, -0.295455, 0.609461, -0.602028, 0.455003, -0.249562, 0.12878, -0.364752, -0.256779, -0.067656, 0.455003, -0.249562, 0.12878, -0.364752, -0.602028, 0.119479, 0.119479, 0.119479, 0.075052, 0.075052, 0.07263, 0.07263, 0.11872, 0.11872, 0.11872, 0.07263, 0.07263, 0.11872, 0.11872, 0.11872]"
CCN(CC)S(=O)(=O)Nc1ccc(C(=O)[O-])s1,"[-0.356417, 0.03421, -0.332467, 0.03421, -0.356417, 1.255334, -0.608909, -0.608909, -0.547915, 0.194251, -0.23496, -0.096137, -0.160068, 0.702048, -0.824897, -0.824599, 0.024851, 0.11697, 0.11697, 0.11697, 0.086421, 0.086421, 0.086421, 0.086421, 0.11697, 0.11697, 0.11697, 0.370252, 0.153805, 0.135229]"
COC(=O)C=C(N)C(F)(F)C(F)(F)C(F)(F)F,"[-0.127559, -0.274362, 0.646515, -0.635051, -0.489055, 0.252534, -0.56403, 0.363944, -0.181006, -0.181006, 0.233307, -0.14672, -0.14672, 0.65136, -0.210155, -0.210155, -0.210155, 0.108131, 0.108131, 0.108131, 0.152221, 0.375848, 0.375848]"
FC(F)(Br)c1nc2ccccc2s1,"[-0.17974, 0.537875, -0.17974, -0.163538, 0.021138, -0.366786, 0.191304, -0.151091, -0.090701, -0.080279, -0.126996, -0.009024, 0.081166, 0.137492, 0.119821, 0.121559, 0.137543]"
O=C([O-])C1=C2CCCN2c2ccc(F)cc2S1(=O)=O,"[-0.789703, 0.742134, -0.808718, -0.448657, 0.261198, -0.181261, -0.133557, -0.028449, -0.076684, 0.164162, -0.144795, -0.179818, 0.296975, -0.161946, -0.209593, -0.159129, 1.146003, -0.698254, -0.698254, 0.121544, 0.121544, 0.097562, 0.097562, 0.09329, 0.09329, 0.149524, 0.163867, 0.170161]"
Cn1c(=O)c2nnc(C(C#N)C#N)nc2n(C)c1=O,"[-0.211956, -0.160605, 0.507492, -0.553688, -0.046332, -0.084485, -0.276359, 0.381818, -0.127036, 0.334265, -0.423094, 0.334265, -0.423094, -0.369768, 0.347061, -0.12804, -0.213766, 0.605382, -0.56708, 0.136116, 0.136116, 0.136116, 0.251758, 0.138304, 0.138304, 0.138304]"
O=S(=O)([O-])CC1C[NH+](C(c2ccccc2)c2ccccc2)C1,"[-0.79928, 1.347451, -0.79928, -0.781332, -0.363444, 0.036265, -0.07118, -0.035796, 0.017768, 0.039829, -0.143508, -0.087538, -0.100641, -0.087538, -0.143508, 0.039829, -0.143508, -0.087538, -0.100641, -0.087538, -0.143508, -0.07118, 0.168474, 0.168474, 0.089154, 0.135337, 0.135337, 0.32158, 0.112744, 0.125732, 0.110499, 0.109558, 0.110499, 0.125732, 0.125732, 0.110499, 0.109558, 0.110499, 0.125732, 0.135337, 0.135337]"
Cc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1,"[-0.404417, 0.284858, -0.486312, 0.235352, -0.19289, -0.044799, 0.220861, -0.360052, -0.252156, 0.619532, -0.696847, -0.207789, 0.185619, -0.170754, -0.078257, -0.09746, -0.078257, -0.170754, -0.265469, 0.054613, 0.149244, 0.149244, 0.149244, 0.134086, 0.134086, 0.392879, 0.128724, 0.116039, 0.112662, 0.116039, 0.128724, 0.194402]"
C[NH2+]C(C)c1c(F)cccc1N(C)Cc1cscn1,"[-0.206135, -0.176768, 0.17431, -0.397763, -0.198678, 0.274406, -0.14764, -0.243959, -0.032133, -0.193901, 0.159415, -0.181267, -0.218728, -0.088288, 0.199623, -0.267757, 0.114222, 0.013243, -0.417655, 0.142846, 0.142846, 0.142846, 0.341117, 0.341117, 0.084722, 0.135068, 0.135068, 0.135068, 0.148149, 0.116472, 0.124127, 0.101715, 0.101715, 0.101715, 0.095716, 0.095716, 0.184567, 0.16486]"
S(=O)(=O)(c1ccc(C2=C(c3ccc(F)cc3)[C@H](C)N(C)O2)cc1)C,"[1.207781, -0.69326, -0.69326, -0.126642, -0.07089, -0.109827, 0.067832, 0.129587, -0.122891, 0.064237, -0.105563, -0.226908, 0.296603, -0.171419, -0.226908, -0.105563, 0.12806, -0.3762, -0.087044, -0.263453, -0.241444, -0.109827, -0.07089, -0.558462, 0.132049, 0.124022, 0.122857, 0.148033, 0.148033, 0.122857, 0.052917, 0.123185, 0.123185, 0.123185, 0.117412, 0.117412, 0.117412, 0.124022, 0.132049, 0.212575, 0.212575, 0.212575]"
Cc1ccc(C)c(-c2ccc3nnc(C(C)[NH3+])n3n2)c1,"[-0.371817, 0.156524, -0.154671, -0.152946, 0.115424, -0.37262, -0.040903, 0.22274, -0.147948, -0.09802, 0.252678, -0.392021, -0.302535, 0.177821, 0.177059, -0.39855, -0.463769, 0.102663, -0.27985, -0.196576, 0.119276, 0.119276, 0.119276, 0.113149, 0.112759, 0.121258, 0.121258, 0.121258, 0.166913, 0.176949, 0.120433, 0.137363, 0.137363, 0.137363, 0.406738, 0.406738, 0.406738, 0.123208]"
S=C1SC(C)(C)[C@@H](N(OC(=O)NC)C(=O)NC)N1C,"[-0.627383, 0.236664, -0.071137, 0.190811, -0.39623, -0.39623, 0.113752, -0.111481, -0.257946, 0.700154, -0.640137, -0.397586, -0.155057, 0.59482, -0.654751, -0.378686, -0.145529, -0.03336, -0.208523, 0.131932, 0.131932, 0.131932, 0.131932, 0.131932, 0.131932, 0.120131, 0.369508, 0.107305, 0.107305, 0.107305, 0.342967, 0.106577, 0.106577, 0.106577, 0.123997, 0.123997, 0.123997]"
Cc1nn(CCO)c(C)c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.388615, 0.235215, -0.50423, 0.132973, -0.11023, 0.110827, -0.626612, 0.176228, -0.383809, -0.259265, 0.310348, -0.484273, 0.651812, -0.674988, -0.750247, 0.495392, -0.694734, 0.17027, -0.177371, -0.125969, -0.116021, -0.189252, 0.10555, -0.207174, 0.134192, 0.134192, 0.134192, 0.107228, 0.107228, 0.064195, 0.064195, 0.442641, 0.138145, 0.138145, 0.138145, 0.073966, 0.379713, 0.394668, 0.394668, 0.123203, 0.105816, 0.107477, 0.122169]"
O=c1oc2c(c3c(c(OC)c2)cc(C)c(O)c3)cc1OC,"[-0.641427, 0.544544, -0.234907, 0.269418, -0.080119, 0.07708, -0.080287, 0.259066, -0.196621, -0.133814, -0.37891, -0.162995, 0.03892, -0.371648, 0.283876, -0.545972, -0.290976, -0.172408, 0.066671, -0.21493, -0.128615, 0.111083, 0.111083, 0.111083, 0.165401, 0.113234, 0.128221, 0.128221, 0.128221, 0.453295, 0.146944, 0.160225, 0.112348, 0.112348, 0.112348]"
COC(=O)C(C)(NC(C)=O)C(O)c1ccccc1,"[-0.135293, -0.212176, 0.575337, -0.574726, 0.139202, -0.412574, -0.456321, 0.682642, -0.488184, -0.736035, 0.151261, -0.603852, 0.022045, -0.12774, -0.101658, -0.105964, -0.101658, -0.12774, 0.118994, 0.118994, 0.118994, 0.133305, 0.133305, 0.133305, 0.327204, 0.162786, 0.162786, 0.162786, 0.065158, 0.439964, 0.10781, 0.107174, 0.105884, 0.107174, 0.10781]"
Cc1cc(Nn2cnc3sc(C(=O)[O-])c(C)c3c2=O)no1,"[-0.418551, 0.338919, -0.394403, 0.330006, -0.302888, 0.000756, 0.204078, -0.447986, 0.1853, 0.069615, -0.197878, 0.704432, -0.780533, -0.8292, 0.180108, -0.35788, -0.210371, 0.491747, -0.577504, -0.412451, -0.09201, 0.150845, 0.150845, 0.150845, 0.202695, 0.341787, 0.14973, 0.123317, 0.123317, 0.123317]"
CNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1,"[-0.155438, -0.392903, 0.51934, -0.607098, 0.088526, 0.05791, -0.140423, -0.093711, -0.112993, -0.093711, -0.140423, 0.05791, -0.140423, -0.093711, -0.112993, -0.093711, -0.140423, 0.551317, -0.596264, -0.467352, 0.098481, 0.098481, 0.098481, 0.354217, 0.104793, 0.106832, 0.106184, 0.106832, 0.104793, 0.104793, 0.106832, 0.106184, 0.106832, 0.104793, 0.398043]"
Cc1nn(C)c2oc(N)c(C(=O)c3cccnc3)c12,"[-0.376, 0.233175, -0.530757, 0.157424, -0.24555, 0.21672, -0.22415, 0.494543, -0.612799, -0.290129, 0.432991, -0.632624, -0.049433, -0.054036, -0.13332, 0.104531, -0.418974, 0.076162, -0.196305, 0.12554, 0.12554, 0.12554, 0.134071, 0.134071, 0.134071, 0.400743, 0.400743, 0.130866, 0.1336, 0.098962, 0.10478]"
[S+](O)(N)c1cc(C2OC(=O)NC2=O)c(OC)cc1,"[0.803604, -0.588034, -0.752114, -0.111004, -0.120171, -0.054502, 0.053023, -0.310082, 0.764543, -0.634303, -0.502629, 0.570827, -0.542491, 0.255688, -0.1906, -0.13941, -0.215616, -0.042231, 0.510757, 0.429277, 0.421221, 0.144598, 0.154041, 0.435677, 0.12141, 0.115627, 0.114523, 0.160373, 0.147998]"
O=C([O-])C1=C(OCc2cccc(Br)c2)C(=O)NCC1,"[-0.777989, 0.714118, -0.813523, -0.078967, 0.04479, -0.294865, 0.027628, 0.085118, -0.139921, -0.065563, -0.148229, 0.122175, -0.15058, -0.193703, 0.510345, -0.69011, -0.409322, 0.038352, -0.172059, 0.079448, 0.074366, 0.11069, 0.119346, 0.132245, 0.136201, 0.368891, 0.059727, 0.090135, 0.10664, 0.114618]"
C[NH2+]C(C)(C(N)=O)c1cccc(Br)c1,"[-0.195133, -0.183851, 0.129978, -0.42484, 0.573899, -0.655864, -0.658347, 0.020025, -0.144988, -0.052508, -0.138765, 0.122292, -0.134655, -0.176706, 0.138784, 0.138784, 0.138784, 0.356552, 0.356552, 0.15384, 0.15384, 0.15384, 0.393095, 0.393095, 0.133865, 0.122746, 0.137318, 0.148367]"
CC1CCCCN1S(=O)(=O)NC(C)(C)C[NH3+],"[-0.398801, 0.188384, -0.173512, -0.124162, -0.141088, -0.00719, -0.376611, 1.273599, -0.642324, -0.642324, -0.597826, 0.363085, -0.437105, -0.437105, -0.043972, -0.425622, 0.117423, 0.117423, 0.117423, 0.05181, 0.085687, 0.085687, 0.076317, 0.076317, 0.084238, 0.084238, 0.071761, 0.071761, 0.375895, 0.132444, 0.132444, 0.132444, 0.132444, 0.132444, 0.132444, 0.114531, 0.114531, 0.394289, 0.394289, 0.394289]"
C=CC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1,"[-0.367608, -0.017286, -0.199446, 0.18754, -0.633603, 0.057311, -0.361729, 0.29797, -0.424009, 0.564429, -0.473627, -0.473627, -0.392767, 0.049208, 0.080856, -0.306438, 0.02316, 0.066735, -0.152063, -0.095494, -0.106872, -0.095494, -0.152063, 0.140303, 0.140303, 0.09289, 0.099974, 0.099974, 0.0503, 0.421763, 0.095369, 0.051974, 0.14447, 0.14447, 0.14447, 0.14447, 0.14447, 0.14447, 0.084326, 0.097594, 0.072047, 0.072047, 0.112584, 0.105182, 0.1037, 0.105182, 0.112584]"
NC1=NC2(N=C(Nc3ccccc3)N1)C(=O)Nc1ccccc12,"[-0.730317, 0.638407, -0.746147, 0.306704, -0.646266, 0.574614, -0.434384, 0.242905, -0.208018, -0.082371, -0.134777, -0.086725, -0.20937, -0.498946, 0.520795, -0.639668, -0.391933, 0.19989, -0.199414, -0.086397, -0.137078, -0.092152, -0.091692, 0.385164, 0.385164, 0.363843, 0.121191, 0.106722, 0.104064, 0.106722, 0.121191, 0.387655, 0.383546, 0.130259, 0.109755, 0.107303, 0.119762]"
CC(C)Oc1nnc(SCCC(C)(C)O)s1,"[-0.403437, 0.296692, -0.403437, -0.231246, 0.335581, -0.405763, -0.268587, 0.10851, -0.034886, -0.118706, -0.228184, 0.449868, -0.431588, -0.431588, -0.679706, 0.02189, 0.127229, 0.127229, 0.127229, 0.064826, 0.127229, 0.127229, 0.127229, 0.106957, 0.106957, 0.098532, 0.098532, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.435592]"
CCc1c(O)n(-c2ccccc2)c(-c2cccnc2)cc1=O,"[-0.326437, -0.080466, -0.239586, 0.387602, -0.501847, -0.125335, 0.158006, -0.163604, -0.076995, -0.098133, -0.076995, -0.163604, 0.191506, -0.015884, -0.060996, -0.12942, 0.10471, -0.417154, 0.075455, -0.358185, 0.446289, -0.714624, 0.104958, 0.104958, 0.104958, 0.083701, 0.083701, 0.464601, 0.136953, 0.115057, 0.112896, 0.115057, 0.136953, 0.132653, 0.134156, 0.099938, 0.10354, 0.151621]"
N#Cc1c(Cl)nc(-c2ccccc2)c(C#N)c1N,"[-0.482922, 0.332168, -0.197802, 0.323807, -0.072271, -0.469913, 0.274129, 0.009215, -0.122526, -0.090109, -0.087518, -0.090109, -0.122526, -0.187617, 0.337439, -0.496462, 0.349544, -0.565237, 0.122078, 0.115071, 0.112041, 0.115071, 0.122078, 0.386186, 0.386186]"
CCCC(C)([NH3+])c1nc(Cc2ccc(F)cc2)no1,"[-0.321198, -0.069547, -0.228537, 0.266752, -0.422027, -0.50427, 0.322932, -0.476035, 0.376239, -0.247538, 0.088162, -0.116332, -0.22869, 0.294414, -0.171224, -0.22869, -0.116332, -0.317018, -0.07061, 0.104185, 0.104185, 0.104185, 0.071545, 0.071545, 0.112389, 0.112389, 0.1466, 0.1466, 0.1466, 0.412745, 0.412745, 0.412745, 0.138152, 0.138152, 0.118322, 0.149071, 0.149071, 0.118322]"
CC1(C)OC2(OC1(C)C)C(=O)N(C[NH+]1CCOCC1)c1ccccc12,"[-0.419587, 0.314789, -0.419587, -0.374565, 0.344415, -0.374565, 0.314789, -0.419587, -0.419587, 0.424356, -0.491811, -0.179028, 0.038966, -0.030008, -0.092719, 0.046004, -0.350521, 0.046004, -0.092719, 0.1483, -0.1933, -0.062716, -0.12026, -0.072477, -0.129957, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.128728, 0.151384, 0.151384, 0.327332, 0.139177, 0.139177, 0.085769, 0.085769, 0.085769, 0.085769, 0.139177, 0.139177, 0.144777, 0.11328, 0.113408, 0.119283]"
NC(=O)CC=C1c2ccccc2CSc2ccccc21,"[-0.687889, 0.682129, -0.750189, -0.269395, -0.12649, 0.000281, 0.019969, -0.129839, -0.103385, -0.098533, -0.148878, 0.071275, -0.173851, -0.161957, 0.026471, -0.125123, -0.100474, -0.08726, -0.138422, 0.038218, 0.386958, 0.386958, 0.122431, 0.122431, 0.103798, 0.111248, 0.1073, 0.1096, 0.112346, 0.125109, 0.125109, 0.111905, 0.112478, 0.110039, 0.115636]"
CN(C1CC[NH2+]CC1)S(=O)(=O)C=Cc1ccccc1,"[-0.217206, -0.312131, 0.128582, -0.220655, 0.001936, -0.204112, 0.001936, -0.220655, 1.197637, -0.661419, -0.661419, -0.353214, 0.009863, 0.075098, -0.125111, -0.099402, -0.075975, -0.099402, -0.125111, 0.115773, 0.115773, 0.115773, 0.065157, 0.109515, 0.109515, 0.107456, 0.107456, 0.37595, 0.37595, 0.107456, 0.107456, 0.109515, 0.109515, 0.204782, 0.128386, 0.125324, 0.115395, 0.113891, 0.115395, 0.125324]"
COc1cccc(C(=O)c2sccc2C(=O)[O-])c1,"[-0.132496, -0.240978, 0.267876, -0.208843, -0.057254, -0.140127, -0.013613, 0.45822, -0.550437, -0.134647, 0.104734, -0.165252, -0.12762, -0.070968, 0.701261, -0.813153, -0.799647, -0.213739, 0.107538, 0.107538, 0.107538, 0.138738, 0.117972, 0.110442, 0.173956, 0.138265, 0.134696]"
CC1(C)C2CCC1(C)C([NH2+]C1CC[NH+](C3CC3)C1)C2,"[-0.379808, 0.155412, -0.379808, -0.02637, -0.160311, -0.198271, 0.085236, -0.385914, 0.081705, -0.266018, 0.145578, -0.207666, -0.033099, -0.004858, 0.05465, -0.253016, -0.253016, -0.112735, -0.227045, 0.111617, 0.111617, 0.111617, 0.111617, 0.111617, 0.111617, 0.071364, 0.076972, 0.076972, 0.092785, 0.092785, 0.118361, 0.118361, 0.118361, 0.08927, 0.345401, 0.345401, 0.120258, 0.126004, 0.126004, 0.123612, 0.123612, 0.337192, 0.132383, 0.136625, 0.136625, 0.136625, 0.136625, 0.155131, 0.155131, 0.101897, 0.101897]"
CCCCCOC1NC(N)=Nc2nc3ccccc3n21,"[-0.329727, -0.071507, -0.126342, -0.160683, 0.072867, -0.373675, 0.433794, -0.517393, 0.655453, -0.672261, -0.7418, 0.502988, -0.689183, 0.172987, -0.179105, -0.122367, -0.118026, -0.18491, 0.112869, -0.241909, 0.096332, 0.096332, 0.096332, 0.062228, 0.062228, 0.070384, 0.070384, 0.079642, 0.079642, 0.058968, 0.058968, 0.087486, 0.394699, 0.400131, 0.400131, 0.124437, 0.106437, 0.107909, 0.125263]"
CC1CN(C(=O)c2c(F)c(F)cc(F)c2F)c2cccnc2O1,"[-0.391558, 0.233102, -0.118878, -0.145154, 0.533706, -0.582963, -0.243721, 0.162525, -0.111348, 0.202011, -0.125918, -0.300086, 0.202011, -0.125918, 0.162525, -0.111348, 0.039232, -0.084711, -0.170292, 0.124235, -0.497269, 0.347822, -0.308875, 0.129977, 0.129977, 0.129977, 0.070325, 0.124526, 0.124526, 0.222159, 0.146696, 0.134656, 0.098054]"
Clc1c(Cl)ccc([C@@]23[C@@](COC)(C[N@@H+](C(C)C)CC2)C3)c1,"[-0.112702, 0.097142, 0.08394, -0.116484, -0.135784, -0.125662, 0.072709, 0.058537, 0.04691, 0.018947, -0.289224, -0.130058, -0.07916, -0.043436, 0.21386, -0.400719, -0.406737, -0.038562, -0.180261, -0.332968, -0.19203, 0.141834, 0.124634, 0.065934, 0.068502, 0.088496, 0.088213, 0.104349, 0.118618, 0.10974, 0.321365, 0.085396, 0.134652, 0.13365, 0.123992, 0.129159, 0.131984, 0.14156, 0.119205, 0.112054, 0.09481, 0.112735, 0.150355, 0.145905, 0.144603]"
CC(=O)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1,"[-0.475218, 0.563995, -0.562806, -0.185308, -0.039777, 0.172369, 0.131009, -0.168094, -0.075978, -0.099461, -0.075978, -0.168094, -0.335991, 0.063239, 0.429474, -0.438528, 0.081489, -0.389106, 0.185137, -0.146625, -0.092771, -0.081184, -0.125471, -0.00815, 0.052022, 0.159395, 0.159395, 0.159395, 0.181149, 0.135055, 0.118539, 0.11382, 0.118539, 0.135055, 0.134982, 0.118112, 0.120442, 0.135927]"
Cn1c(=O)c2c(ncn2C(C(N)=O)c2ccc(F)cc2)n(C)c1=O,"[-0.197912, -0.186711, 0.495201, -0.591817, -0.166287, 0.278909, -0.524448, 0.170983, 0.01039, -0.054762, 0.607714, -0.669329, -0.665615, 0.021769, -0.10215, -0.223897, 0.305035, -0.170094, -0.223897, -0.10215, -0.110749, -0.20111, 0.593023, -0.652078, 0.124341, 0.124341, 0.124341, 0.144192, 0.125933, 0.394991, 0.394991, 0.121687, 0.152164, 0.152164, 0.121687, 0.126383, 0.126383, 0.126383]"
O=S(=O)(C1CC1)N1CCCn2nnc(CNc3ccc[nH+]c3)c2C1,"[-0.619773, 1.17114, -0.618706, -0.215772, -0.185633, -0.181914, -0.317228, -0.031643, -0.168674, -0.048954, 0.141384, -0.204274, -0.328736, 0.074426, -0.035167, -0.379895, 0.201027, -0.112502, -0.117772, 0.060146, -0.111976, -0.034746, 0.026566, -0.062784, 0.195231, 0.143241, 0.13411, 0.128479, 0.137613, 0.058279, 0.102723, 0.10371, 0.10048, 0.108264, 0.121035, 0.116039, 0.120668, 0.334116, 0.17426, 0.159231, 0.160068, 0.352524, 0.136607, 0.106365, 0.108417]"
C[C@]1(c2ccccc2)OC(=[NH2+])Nc2ccc(Cl)cc21,"[-0.438167, 0.309146, 0.001016, -0.126965, -0.091583, -0.096303, -0.091583, -0.126965, -0.308883, 0.682434, -0.656398, -0.429707, 0.198045, -0.157629, -0.142095, 0.146423, -0.137853, -0.170776, -0.075945, 0.146317, 0.146317, 0.146317, 0.117142, 0.111034, 0.110444, 0.111034, 0.117142, 0.424603, 0.424603, 0.41964, 0.153753, 0.142096, 0.143343]"
CCOc1cccc2c1NCCc1nc(C)sc1-2,"[-0.373061, 0.1199, -0.31492, 0.158759, -0.206424, -0.099916, -0.158324, -0.003321, 0.090567, -0.414928, 0.031916, -0.206721, 0.18868, -0.506328, 0.292597, -0.400369, -0.022484, -0.08446, 0.117039, 0.117039, 0.117039, 0.065203, 0.065203, 0.134774, 0.108909, 0.107636, 0.285642, 0.076187, 0.076187, 0.09903, 0.09903, 0.14664, 0.14664, 0.14664]"
C[NH+](CCO)CC(O)Cn1cnc2ncnc(N)c12,"[-0.247385, 0.043872, -0.077279, 0.092237, -0.579204, -0.112665, 0.204654, -0.592032, -0.133104, 0.037419, 0.157235, -0.584365, 0.348413, -0.580093, 0.29694, -0.569823, 0.456564, -0.627537, -0.118064, 0.145061, 0.145061, 0.145061, 0.328722, 0.120253, 0.120253, 0.074807, 0.074807, 0.429604, 0.131087, 0.131087, 0.045957, 0.427144, 0.133289, 0.133289, 0.158606, 0.088043, 0.376041, 0.376041]"
CC[NH2+]C1COc2cc(OCC(C)(C)O)ccc21,"[-0.358444, 0.048421, -0.224031, 0.100521, -0.008438, -0.276112, 0.251917, -0.348352, 0.291553, -0.220413, -0.025386, 0.424054, -0.437011, -0.435877, -0.679692, -0.285551, -0.073133, -0.132816, 0.121711, 0.121711, 0.121711, 0.102445, 0.102445, 0.356303, 0.356303, 0.116269, 0.111744, 0.111744, 0.16501, 0.080388, 0.080388, 0.122678, 0.122678, 0.122678, 0.122678, 0.122678, 0.122678, 0.439932, 0.130521, 0.134098]"
CCOC(=O)C(Cc1nccs1)C(O)C(F)(F)F,"[-0.35859, 0.120813, -0.256082, 0.618646, -0.621652, -0.151526, -0.207174, 0.220379, -0.417327, 0.030627, -0.224475, 0.057182, 0.057092, -0.550575, 0.713098, -0.250729, -0.250729, -0.250729, 0.117265, 0.117265, 0.117265, 0.073657, 0.073657, 0.10925, 0.117972, 0.117972, 0.122278, 0.177917, 0.125986, 0.45127]"
Brc1cc(CC2=CCC[NH2+]C2)c(Cl)cc1,"[-0.14256, 0.1142, -0.18747, 0.073155, -0.204242, 0.050369, -0.16541, -0.144112, 0.006092, -0.190196, -0.04875, 0.089641, -0.117262, -0.135493, -0.1329, 0.140332, 0.103784, 0.116901, 0.111488, 0.108077, 0.094624, 0.101851, 0.097905, 0.366956, 0.381986, 0.106673, 0.123415, 0.142283, 0.138663]"
O1[C@H]2[C@@]3(c4c(ccc(O)c4)C[C@H]2[N@@H+](CC2CC2)CC3)CCC1,"[-0.319522, 0.105267, 0.054627, 0.025399, 0.011171, -0.115404, -0.266335, 0.33357, -0.578962, -0.28374, -0.219936, 0.063815, -0.042271, -0.063954, -0.03193, -0.245421, -0.22987, -0.03346, -0.194589, -0.167704, -0.169617, 0.068713, 0.064715, 0.113452, 0.13912, 0.467091, 0.132539, 0.110387, 0.111621, 0.115625, 0.329317, 0.131507, 0.115242, 0.101573, 0.120072, 0.116264, 0.118969, 0.116614, 0.099619, 0.106051, 0.096069, 0.115937, 0.09423, 0.085042, 0.098523, 0.081174, 0.066163, 0.053236]"
P([O-])([O-])(=O)/C=C/[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1N=[N+]=[N-],"[1.303021, -0.844087, -0.856527, -0.856743, -0.3162, -0.172326, 0.162202, -0.29977, 0.318834, -0.219516, 0.619506, -0.606429, -0.492952, 0.489278, -0.588837, -0.122035, -0.312511, -0.047355, -0.266965, 0.106403, -0.282624, 0.374057, -0.259756, 0.087616, 0.111157, 0.013096, 0.040517, 0.302217, 0.103829, 0.089897, 0.09434, 0.102589, 0.089614, 0.094672, 0.041788]"
Nc1n[nH]c2nc(C(F)(F)F)cc(Br)c12,"[-0.705752, 0.382379, -0.441463, -0.177002, 0.339269, -0.423171, 0.087412, 0.733324, -0.245641, -0.245641, -0.245641, -0.241528, 0.163984, -0.053852, -0.208029, 0.366984, 0.366984, 0.378971, 0.168415]"
Cc1ccccc1C(=CC(=O)[O-])CCc1ccco1,"[-0.36937, 0.117038, -0.16756, -0.104817, -0.111988, -0.139277, 0.003091, 0.096159, -0.342313, 0.762656, -0.827217, -0.839774, -0.15667, -0.196218, 0.235918, -0.277507, -0.207898, -0.004792, -0.193395, 0.116689, 0.116689, 0.116689, 0.111134, 0.1026, 0.104294, 0.1033, 0.143191, 0.089205, 0.089205, 0.100823, 0.100823, 0.158912, 0.145, 0.125379]"
OCc1c(F)c(F)c(F)c(Br)c1F,"[-0.613592, 0.125993, -0.166041, 0.182716, -0.113199, 0.057784, -0.10027, 0.183768, -0.105722, -0.140448, -0.030657, 0.24058, -0.1189, 0.433068, 0.082461, 0.082461]"
CN1CC=C(CCc2ccccc2Br)C1=[NH2+],"[-0.235186, -0.035768, -0.062673, -0.120948, -0.015802, -0.146924, -0.161365, 0.068303, -0.143704, -0.09632, -0.092126, -0.142791, 0.055873, -0.138703, 0.38342, -0.600305, 0.130858, 0.130858, 0.130858, 0.13298, 0.13298, 0.156406, 0.1089, 0.1089, 0.089576, 0.089576, 0.117158, 0.111428, 0.11705, 0.125924, 0.400784, 0.400784]"
COC(=O)CC1(O)c2ccccc2C(=O)N1Cc1ccc(OC)cc1,"[-0.130779, -0.263335, 0.678176, -0.599312, -0.398862, 0.425239, -0.608724, -0.034708, -0.108587, -0.072511, -0.09575, -0.085067, -0.086833, 0.512582, -0.636785, -0.25139, -0.035106, 0.045459, -0.124794, -0.228325, 0.256307, -0.256263, -0.121896, -0.228325, -0.124794, 0.115099, 0.115099, 0.115099, 0.156636, 0.156636, 0.453804, 0.119713, 0.117425, 0.117174, 0.120189, 0.094645, 0.094645, 0.112263, 0.131534, 0.103543, 0.103543, 0.103543, 0.131534, 0.112263]"
CC#CCN(C)S(=O)(=O)c1ccccc1Br,"[-0.285651, -0.03689, -0.189011, 0.03379, -0.261325, -0.221529, 1.123736, -0.615718, -0.615718, -0.162954, -0.063856, -0.08655, -0.03294, -0.134464, 0.115766, -0.08355, 0.139245, 0.139245, 0.139245, 0.100257, 0.100257, 0.120251, 0.120251, 0.120251, 0.135064, 0.130813, 0.127504, 0.144483]"
CC(OC(C)c1ccccc1)C(=O)Nc1ccccc1C#N,"[-0.378494, 0.108863, -0.322184, 0.203679, -0.403527, 0.037627, -0.145365, -0.097772, -0.113426, -0.097772, -0.145365, 0.54684, -0.6455, -0.445638, 0.209911, -0.175085, -0.043859, -0.092797, -0.090469, -0.046694, 0.327819, -0.502062, 0.128397, 0.128397, 0.128397, 0.063563, 0.04894, 0.123231, 0.123231, 0.123231, 0.109024, 0.105636, 0.105858, 0.105636, 0.109024, 0.370636, 0.142382, 0.12796, 0.125109, 0.142615]"
[O-]C(=O)c1n(C)c(CC)c(C#N)c1-c1ccc(-c2c(C)cccc2)cc1,"[-0.804822, 0.697919, -0.798159, -0.079211, 0.050566, -0.228934, 0.136206, -0.137708, -0.320757, -0.175738, 0.372851, -0.604532, -0.059526, 0.070116, -0.137317, -0.132989, 0.068004, -0.006501, 0.117251, -0.373286, -0.166141, -0.104758, -0.109947, -0.143108, -0.133517, -0.133264, 0.135006, 0.128556, 0.123936, 0.103875, 0.100023, 0.107638, 0.105308, 0.110188, 0.110839, 0.117068, 0.117063, 0.120007, 0.115113, 0.109832, 0.102789, 0.103894, 0.10717, 0.112427, 0.10657]"
O=C1OC2(C(=O)N1CC)CC[NH+](CCCC(=O)OC)CC2,"[-0.602932, 0.702062, -0.334015, 0.188098, 0.473452, -0.517833, -0.245475, 0.054503, -0.358476, -0.240058, -0.042622, 0.030119, -0.055648, -0.135028, -0.291034, 0.666359, -0.613061, -0.275253, -0.128121, -0.04132, -0.236264, 0.097112, 0.094133, 0.117403, 0.117654, 0.128486, 0.14241, 0.138556, 0.131655, 0.125667, 0.325636, 0.122151, 0.111444, 0.089214, 0.099713, 0.144925, 0.14338, 0.120533, 0.107972, 0.108707, 0.131635, 0.121532, 0.13925, 0.143379]"
O=C1C2=C3[C@@](C)(CC1)CC[C@]1(C)[C@@H]([C@@H](CO)C)CC(=O)[C@@H]1[C@H]3OC2,"[-0.599719, 0.509775, -0.139377, 0.052919, 0.142296, -0.381076, -0.168854, -0.261995, -0.173738, -0.184694, 0.142453, -0.38743, -0.047434, 0.00152, 0.097506, -0.638563, -0.370591, -0.324517, 0.542475, -0.572664, -0.223243, 0.164142, -0.344044, 0.051343, 0.121526, 0.121526, 0.121526, 0.090958, 0.090958, 0.122167, 0.122167, 0.086575, 0.086575, 0.082005, 0.082005, 0.119888, 0.119888, 0.119888, 0.062372, 0.059785, 0.057051, 0.057051, 0.417804, 0.11453, 0.11453, 0.11453, 0.13997, 0.13997, 0.115387, 0.078148, 0.077367, 0.077367]"
CC1(C)CC2C(O)CC1CC2OC1CCCCO1,"[-0.38792, 0.20001, -0.38792, -0.205724, -0.114954, 0.252293, -0.668306, -0.239253, -0.010406, -0.229104, 0.193397, -0.387499, 0.360474, -0.23732, -0.112436, -0.176362, 0.07185, -0.366233, 0.106942, 0.106942, 0.106942, 0.106942, 0.106942, 0.106942, 0.085835, 0.085835, 0.074073, 0.040544, 0.419521, 0.089642, 0.089642, 0.059409, 0.082887, 0.082887, 0.04092, 0.021281, 0.098445, 0.098445, 0.075273, 0.075273, 0.083879, 0.083879, 0.058046, 0.058046]"
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O,"[-0.588497, 0.36562, -0.318794, 0.356967, -0.055752, -0.024414, -0.133194, -0.133194, -0.024414, -0.484343, 0.248597, -0.101556, -0.076503, 0.06916, -0.147497, -0.093327, -0.099271, -0.093327, -0.147497, 0.511559, -0.628577, 0.083669, 0.083669, 0.086211, 0.086211, 0.086211, 0.086211, 0.083669, 0.083669, 0.143717, 0.115523, 0.115523, 0.112682, 0.106742, 0.105128, 0.106742, 0.112682]"
CC(CC(=O)[O-])(C(=O)Nc1sccc1C(N)=O)C1CCCCC1,"[-0.379078, 0.0589, -0.32942, 0.738109, -0.766168, -0.875743, 0.548033, -0.572507, -0.388407, 0.191567, 0.061936, -0.212454, -0.129869, -0.205822, 0.621162, -0.694758, -0.693485, -0.005712, -0.153867, -0.116832, -0.126262, -0.116832, -0.153867, 0.118568, 0.118568, 0.118568, 0.116752, 0.116752, 0.296308, 0.163826, 0.143539, 0.38637, 0.38637, 0.05401, 0.07333, 0.07333, 0.064792, 0.064792, 0.064628, 0.064628, 0.064792, 0.064792, 0.07333, 0.07333]"
NC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1,"[-0.666569, 0.672906, -0.73129, -0.298649, -0.050878, 0.226662, -0.201112, -0.009283, 0.550045, -0.677473, -0.394986, 0.149788, -0.261157, -0.261157, -0.004976, -0.128167, -0.094443, -0.07018, -0.178326, 0.214716, -0.397924, 0.357978, 0.357978, 0.163458, 0.163458, 0.160505, 0.355027, 0.082635, 0.124082, 0.124082, 0.124082, 0.124082, 0.112105, 0.11623, 0.11634, 0.130408]"
[O-]C(=O)C(=C)[C@@H]1[C@@H](OC(=O)/C(=C\C)C)C[C@H](C)[C@@H]2[C@H]1C=C(C)C(=O)C2,"[-0.808078, 0.705664, -0.823042, -0.007289, -0.382818, -0.078841, 0.185521, -0.301407, 0.623058, -0.608596, -0.059514, -0.048009, -0.329859, -0.353103, -0.231824, 0.059656, -0.368827, -0.017762, -0.034364, -0.080541, 0.000449, -0.360885, 0.485783, -0.593255, -0.298835, 0.148416, 0.148905, 0.087971, 0.053944, 0.104272, 0.120751, 0.109632, 0.120057, 0.122366, 0.125294, 0.122972, 0.098742, 0.093715, 0.053889, 0.109651, 0.11188, 0.111069, 0.067189, 0.081668, 0.123355, 0.119405, 0.124448, 0.115619, 0.118589, 0.132914]"
N#CC1(C#N)[NH2+]C(c2ccccc2)C(C#N)(C#N)[NH2+]C1c1ccccc1,"[-0.251816, 0.203974, 0.175915, 0.234591, -0.271689, -0.289674, 0.041806, -0.007809, -0.118106, -0.079355, -0.06709, -0.068072, -0.140091, 0.178669, 0.234059, -0.270156, 0.200068, -0.249029, -0.288852, 0.039736, -0.006644, -0.120204, -0.078967, -0.06887, -0.062369, -0.141636, 0.384921, 0.426702, 0.167848, 0.150753, 0.124654, 0.123269, 0.126003, 0.134487, 0.38633, 0.422782, 0.16658, 0.150506, 0.125808, 0.123625, 0.121874, 0.13547]"
Cc1cc(=O)oc2c(C)c3c(cc12)C[NH+](Cc1ccco1)CO3,"[-0.387058, 0.250408, -0.375789, 0.640772, -0.667885, -0.246072, 0.202249, -0.034035, -0.34004, 0.166394, -0.032815, -0.14053, -0.097156, -0.072506, -0.036077, -0.129885, 0.173864, -0.230356, -0.203309, 0.027912, -0.175109, 0.116047, -0.223273, 0.142477, 0.142477, 0.142477, 0.173116, 0.125832, 0.125832, 0.125832, 0.144695, 0.151922, 0.151922, 0.342924, 0.162726, 0.162726, 0.167502, 0.150303, 0.136532, 0.132477, 0.132477]"
Clc1cc(C2=NN(C(=O)C)C(C)(C)S2)c(N)cc1,"[-0.164624, 0.118953, -0.1767, -0.090658, 0.186775, -0.323946, -0.06858, 0.609866, -0.673654, -0.493719, 0.32292, -0.43961, -0.435448, -0.108385, 0.279947, -0.672936, -0.198562, -0.13323, 0.140898, 0.173033, 0.169184, 0.158847, 0.136632, 0.145199, 0.145942, 0.144611, 0.13687, 0.137886, 0.330305, 0.374281, 0.136817, 0.131084]"
CC1(C)CCN(C(=O)C2CC=CCC2C(=O)[O-])c2ccccc21,"[-0.386155, 0.201882, -0.381871, -0.208686, -0.03102, -0.189171, 0.508089, -0.602597, -0.107572, -0.122743, -0.140408, -0.127081, -0.127814, -0.110017, 0.708012, -0.809023, -0.842763, 0.12732, -0.176649, -0.10397, -0.112975, -0.135169, -0.018688, 0.110933, 0.110933, 0.110933, 0.110933, 0.110933, 0.110933, 0.092864, 0.092864, 0.089138, 0.089138, 0.081259, 0.086772, 0.086772, 0.099881, 0.098424, 0.080936, 0.080936, 0.095278, 0.121916, 0.110204, 0.107402, 0.109684]"
CC(OC1CCCC1)C(=O)OC(c1nccn1C)C(C)C,"[-0.379748, 0.099811, -0.369696, 0.213575, -0.190571, -0.112756, -0.112756, -0.190571, 0.583325, -0.565725, -0.28729, 0.097927, 0.217383, -0.538682, -0.048851, -0.140462, 0.061182, -0.23224, 0.070724, -0.362031, -0.362031, 0.130113, 0.130113, 0.130113, 0.082939, 0.028682, 0.082816, 0.082816, 0.066144, 0.066144, 0.066144, 0.066144, 0.082816, 0.082816, 0.079825, 0.12558, 0.153705, 0.121874, 0.121874, 0.121874, 0.067268, 0.109948, 0.109948, 0.109948, 0.109948, 0.109948, 0.109948]"
COc1ccccc1CC(=O)C[NH2+]CC1CCCO1,"[-0.13462, -0.205845, 0.204706, -0.239557, -0.073501, -0.138909, -0.139855, 0.001519, -0.295489, 0.532034, -0.515332, -0.163623, -0.156315, -0.091838, 0.183628, -0.196403, -0.147504, 0.07407, -0.371095, 0.106789, 0.106789, 0.106789, 0.128785, 0.110946, 0.108273, 0.115105, 0.138208, 0.138208, 0.161059, 0.161059, 0.353384, 0.353384, 0.121821, 0.121821, 0.058915, 0.097696, 0.097696, 0.085361, 0.085361, 0.058241, 0.058241]"
Clc1ccc(CNC(=NC(=[NH2+])NCCCCCC)N)cc1,"[-0.150102, 0.150478, -0.158229, -0.123206, 0.066712, -0.012221, -0.427761, 0.646452, -0.756836, 0.64561, -0.67978, -0.426755, 0.029913, -0.170118, -0.124523, -0.1268, -0.07541, -0.328677, -0.684012, -0.120396, -0.157699, 0.134749, 0.127398, 0.082501, 0.08967, 0.353102, 0.400923, 0.38676, 0.359475, 0.083868, 0.077933, 0.083496, 0.079702, 0.069247, 0.067413, 0.067769, 0.066821, 0.061237, 0.061121, 0.097355, 0.093847, 0.096527, 0.395766, 0.38689, 0.125231, 0.134557]"
COc1ccc(OC)c(C2CC(C)Nc3nc(CO)nn32)c1,"[-0.127398, -0.257818, 0.240111, -0.213579, -0.205537, 0.190452, -0.223997, -0.130078, -0.045745, 0.096849, -0.241, 0.224833, -0.384301, -0.462796, 0.448645, -0.653215, 0.308839, 0.060547, -0.618407, -0.468274, 0.026751, -0.252506, 0.103838, 0.103838, 0.103838, 0.132071, 0.131392, 0.103959, 0.103959, 0.103959, 0.070917, 0.112822, 0.112822, 0.044929, 0.119219, 0.119219, 0.119219, 0.360149, 0.082684, 0.082684, 0.438584, 0.13752]"
Cc1cccc2c1=NC(C1c3ccccc3N(CC(N)=O)C1C)N=2,"[-0.37005, 0.103793, -0.141115, -0.036966, -0.181117, 0.226892, 0.160731, -0.412815, 0.226122, -0.085211, -0.018992, -0.122769, -0.148226, -0.091655, -0.210631, 0.134412, -0.158211, -0.185422, 0.645134, -0.665148, -0.755662, 0.139052, -0.385544, -0.467852, 0.125439, 0.125439, 0.125439, 0.129415, 0.120732, 0.129465, 0.112692, 0.102351, 0.097466, 0.104471, 0.107857, 0.118711, 0.127844, 0.127844, 0.374818, 0.374818, 0.049331, 0.115706, 0.115706, 0.115706]"
O=C(CN1CCCS(=O)c2ccccc21)Nc1ccccc1,"[-0.711774, 0.602166, -0.177043, -0.177795, -0.031422, -0.143587, -0.24659, 0.606222, -0.743481, -0.123903, -0.089922, -0.108915, -0.064846, -0.17419, 0.149607, -0.430704, 0.227918, -0.191274, -0.077101, -0.110834, -0.077101, -0.191274, 0.119713, 0.119713, 0.083713, 0.083713, 0.094885, 0.094885, 0.136719, 0.136719, 0.113353, 0.11565, 0.112728, 0.133754, 0.364847, 0.126941, 0.107098, 0.10737, 0.107098, 0.126941]"
Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)c2ccccc12,"[-0.231416, -0.093097, 0.43659, -0.629354, -0.408829, 0.576875, -0.630707, -0.422407, 0.240885, -0.203754, -0.086999, -0.130025, -0.086999, -0.203754, 0.414424, -0.616945, -0.123209, -0.083852, -0.122844, -0.059368, -0.196651, 0.171713, 0.134569, 0.134569, 0.134569, 0.372876, 0.372876, 0.305084, 0.125455, 0.105731, 0.104775, 0.105731, 0.125455, 0.10671, 0.114905, 0.116194, 0.130225]"
CC(=O)Oc1c(C)n(C(C)=O)c2cc(Cl)ccc12,"[-0.51681, 0.721481, -0.592958, -0.261187, 0.068809, 0.131875, -0.389308, -0.172504, 0.64541, -0.49854, -0.580173, 0.159877, -0.24293, 0.159189, -0.150143, -0.174307, -0.090203, -0.081077, 0.177399, 0.182151, 0.162146, 0.143653, 0.138669, 0.144169, 0.178077, 0.171849, 0.16054, 0.143561, 0.132796, 0.128489]"
CNC(=O)c1nn(C)cc1Nc1ncnc2c1NC(=O)CN2,"[-0.154708, -0.33743, 0.517163, -0.634122, -0.068126, -0.385478, 0.263489, -0.259366, -0.205751, 0.14244, -0.349321, 0.33823, -0.487411, 0.273536, -0.571376, 0.346506, -0.067023, -0.346855, 0.596002, -0.685093, -0.113362, -0.350039, 0.101902, 0.101902, 0.101902, 0.33638, 0.135343, 0.135343, 0.135343, 0.150719, 0.302512, 0.088553, 0.352255, 0.120699, 0.120699, 0.354544]"
Nc1ccc(-c2cccc3c2CNC3=O)cc1Cl,"[-0.704421, 0.235589, -0.20248, -0.133377, 0.040596, 0.028507, -0.123136, -0.094702, -0.096624, -0.105686, 0.023632, -0.022051, -0.393518, 0.554116, -0.720843, -0.197295, 0.03117, -0.128075, 0.35543, 0.35543, 0.133475, 0.111926, 0.118177, 0.115138, 0.114565, 0.100965, 0.100965, 0.370975, 0.13155]"
Clc1ccc([C@@](O)([C@H](O)C(C)C)Cn2ncnc2)cc1,"[-0.157785, 0.154674, -0.163973, -0.098892, 0.010223, 0.228872, -0.593812, 0.132103, -0.592639, 0.059499, -0.358016, -0.358016, -0.172108, 0.185282, -0.402482, 0.168538, -0.538511, 0.119005, -0.098892, -0.163973, 0.135341, 0.107651, 0.403105, 0.061311, 0.430005, 0.06616, 0.105757, 0.105757, 0.105757, 0.105757, 0.105757, 0.105757, 0.129793, 0.129793, 0.142227, 0.157982, 0.107651, 0.135341]"
CC1(C)OCC(C(O)C(O)C2COC(C)(C)O2)O1,"[-0.472886, 0.559881, -0.474485, -0.389917, 0.014411, 0.130598, 0.130206, -0.610725, 0.110105, -0.584301, 0.103921, 0.016902, -0.392672, 0.558073, -0.474419, -0.475236, -0.384844, -0.414317, 0.137381, 0.135758, 0.133954, 0.135271, 0.136686, 0.134616, 0.084359, 0.072548, 0.066896, 0.069602, 0.431174, 0.045912, 0.41182, 0.078399, 0.074844, 0.084674, 0.135552, 0.13619, 0.136819, 0.135976, 0.138743, 0.132529]"
CCc1n[nH]c(S(=O)C(C)C(=O)N2CCc3ccccc3C2)n1,"[-0.310895, -0.154351, 0.370364, -0.375353, -0.105327, 0.185269, 0.569688, -0.650588, -0.166022, -0.335285, 0.51633, -0.632026, -0.146148, -0.043583, -0.187802, 0.05919, -0.154398, -0.108067, -0.107102, -0.150178, 0.024577, -0.058617, -0.523903, 0.10707, 0.10707, 0.10707, 0.104941, 0.104941, 0.377378, 0.132544, 0.134643, 0.134643, 0.134643, 0.100652, 0.100652, 0.101512, 0.101512, 0.112404, 0.107392, 0.107633, 0.115477, 0.096027, 0.096027]"
Br[C@@H](C(=O)c1cc2c(cc1)OCO2)C,"[-0.187396, 0.020283, 0.43736, -0.54426, -0.058336, -0.208426, 0.159164, 0.185668, -0.197411, -0.106076, -0.254282, 0.215636, -0.26444, -0.353102, 0.123984, 0.155679, 0.156363, 0.13377, 0.097002, 0.097002, 0.130606, 0.130606, 0.130606]"
CCOC(=O)C1=C(C)NC(=O)NC1C[NH+]1CCC(C)CC1C,"[-0.360946, 0.120891, -0.273284, 0.595868, -0.640282, -0.326009, 0.364251, -0.417373, -0.435942, 0.722669, -0.73443, -0.467721, 0.163602, -0.127547, -0.038912, -0.042178, -0.19316, 0.091979, -0.372538, -0.224637, 0.168933, -0.399056, 0.117111, 0.117111, 0.117111, 0.066123, 0.066123, 0.145511, 0.145511, 0.145511, 0.38392, 0.37666, 0.093757, 0.126129, 0.126129, 0.308551, 0.120061, 0.120061, 0.100726, 0.100726, 0.051218, 0.105815, 0.105815, 0.105815, 0.097949, 0.097949, 0.092683, 0.130583, 0.130583, 0.130583]"
O=C(Nc1ccccc1)OC12COC[NH+]1COC2,"[-0.591302, 0.740984, -0.455969, 0.246771, -0.21017, -0.078932, -0.130245, -0.078932, -0.21017, -0.382301, 0.355607, -0.07063, -0.281844, 0.126606, -0.134655, 0.126606, -0.281844, -0.07063, 0.402375, 0.130083, 0.110001, 0.10722, 0.110001, 0.130083, 0.124697, 0.124697, 0.128801, 0.128801, 0.377292, 0.128801, 0.128801, 0.124697, 0.124697]"
Cc1nsc2c1C([NH+]1CC[NH2+]CC1)C[NH+](C)C2,"[-0.421099, 0.319669, -0.483712, 0.2422, -0.004244, -0.154294, 0.086305, -0.04272, -0.084124, -0.032697, -0.18478, -0.032697, -0.084124, -0.124455, 0.060018, -0.24989, -0.085437, 0.154396, 0.154396, 0.154396, 0.143836, 0.322644, 0.149757, 0.149757, 0.136794, 0.136794, 0.375238, 0.375238, 0.136794, 0.136794, 0.149757, 0.149757, 0.159276, 0.159276, 0.337667, 0.1537, 0.1537, 0.1537, 0.166207, 0.166207]"
O[C@]1(CC=C)c2c(cccc2)N2C1=NCC(C)(C)C2,"[-0.626232, 0.270829, -0.207013, -0.016765, -0.356393, -0.100208, 0.153424, -0.206473, -0.075701, -0.142853, -0.092965, -0.130198, 0.261387, -0.550068, -0.016451, 0.185018, -0.38512, -0.38512, -0.059003, 0.444826, 0.103177, 0.103177, 0.094015, 0.140471, 0.140471, 0.12575, 0.106522, 0.106801, 0.108822, 0.078803, 0.078803, 0.112514, 0.112514, 0.112514, 0.112514, 0.112514, 0.112514, 0.086593, 0.086593]"
[O-][N+](=O)c1cc(C2[NH+](C)CCC[NH+]2C)c(O)cc1,"[-0.437719, 0.59904, -0.440169, 0.022329, -0.114802, -0.112446, 0.139384, 0.033363, -0.262575, -0.062405, -0.167427, -0.059178, 0.008129, -0.253703, 0.334115, -0.456773, -0.220279, -0.06249, 0.171693, 0.163689, 0.354299, 0.14307, 0.1545, 0.15455, 0.13784, 0.138548, 0.111875, 0.116981, 0.128487, 0.119546, 0.348309, 0.14993, 0.158435, 0.155125, 0.476428, 0.180457, 0.149838]"
Ic1conc1-c1ccccc1,"[-0.008955, -0.131946, 0.038698, -0.020683, -0.31481, 0.169498, 0.03777, -0.128989, -0.087656, -0.090423, -0.087656, -0.128989, 0.182677, 0.118052, 0.111668, 0.112026, 0.111668, 0.118052]"
CC12OC(=O)C3(CCCC3)C1(c1ccccc1)OC(=O)C21CCCC1,"[-0.418493, 0.228899, -0.315685, 0.603978, -0.588261, -0.050698, -0.152713, -0.115109, -0.115109, -0.152713, 0.138307, 0.02937, -0.122454, -0.090752, -0.097079, -0.090752, -0.122454, -0.304424, 0.603978, -0.588261, -0.061244, -0.150126, -0.119899, -0.119899, -0.150126, 0.1453, 0.1453, 0.1453, 0.093345, 0.093345, 0.071307, 0.071307, 0.071307, 0.071307, 0.093345, 0.093345, 0.112202, 0.109354, 0.108983, 0.109354, 0.112202, 0.091458, 0.091458, 0.077321, 0.077321, 0.077321, 0.077321, 0.091458, 0.091458]"
COC(=O)c1cccc(OC)c1OC(=O)C(C)c1cccs1,"[-0.131872, -0.242494, 0.601138, -0.552364, -0.153679, -0.113807, -0.072383, -0.194945, 0.167342, -0.197943, -0.130341, 0.151289, -0.260341, 0.632404, -0.609602, -0.098032, -0.340198, 0.01082, -0.182978, -0.12115, -0.196284, 0.046887, 0.114004, 0.114004, 0.114004, 0.122095, 0.125146, 0.142586, 0.108557, 0.108557, 0.108557, 0.144235, 0.117998, 0.117998, 0.117998, 0.140513, 0.130525, 0.161758]"
C=C[C@@H](C)NC(=O)NC[C@](C)(O)c1ccccc1Cl,"[-0.329546, -0.096209, 0.22177, -0.390004, -0.510531, 0.699275, -0.743773, -0.460272, -0.058576, 0.352768, -0.433405, -0.625836, -0.046771, -0.121372, -0.102284, -0.079045, -0.169015, 0.120879, -0.140904, 0.138236, 0.138236, 0.0977, 0.05703, 0.114407, 0.114407, 0.114407, 0.357104, 0.328759, 0.077085, 0.077085, 0.127894, 0.127894, 0.127894, 0.442671, 0.116077, 0.111053, 0.112481, 0.13243]"
[O-]C(=O)c1cc(Nc2nc(N)[n+](C)c(C)c2)cc(C([O-])=O)c1,"[-0.823304, 0.71019, -0.824201, -0.027841, -0.210194, 0.240572, -0.365509, 0.468321, -0.561662, 0.558404, -0.646358, -0.076772, -0.242246, 0.321067, -0.418937, -0.395609, -0.21611, -0.03211, 0.717769, -0.82068, -0.82228, -0.153258, 0.128003, 0.379523, 0.402316, 0.385061, 0.130641, 0.141969, 0.154806, 0.154282, 0.153681, 0.152021, 0.177131, 0.141531, 0.119785]"
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,"[-0.619584, 0.587433, -0.347164, 0.171474, -0.001096, -0.02975, -0.339178, 0.053173, -0.3959, 0.22788, -0.096704, 0.071278, -0.38628, -0.066101, 0.199241, -0.386272, -0.390678, -0.171024, -0.206881, 0.213208, -0.6246, -0.136944, -0.205445, -0.20805, 0.095759, 0.134801, 0.130348, 0.135358, 0.11762, 0.072373, 0.119727, 0.123036, 0.115857, 0.061114, 0.108861, 0.10547, 0.110187, 0.104997, 0.109249, 0.104285, 0.074267, 0.075826, 0.082798, 0.087758, 0.04591, 0.411863, 0.07945, 0.078225, 0.101931, 0.097405, 0.098851, 0.104638]"
C=CCNS(=O)(=O)c1c(C)cc(Cl)nc1Cl,"[-0.321762, -0.052252, 0.043797, -0.582026, 1.227361, -0.619158, -0.619158, -0.287711, 0.282852, -0.393915, -0.262017, 0.347232, -0.09346, -0.431482, 0.329364, -0.057412, 0.141197, 0.141197, 0.111233, 0.077963, 0.077963, 0.321645, 0.144983, 0.144983, 0.144983, 0.1836]"
[NH+]1(C)CCN(C2=Cc3c(cccc3)C(=C)c3c2cccc3)CC1,"[0.042881, -0.247573, -0.062234, -0.053179, -0.181322, 0.134618, -0.305393, 0.082921, 0.013903, -0.142186, -0.112304, -0.106382, -0.147329, 0.08516, -0.369156, 0.039311, -0.00986, -0.12016, -0.103807, -0.090908, -0.142838, -0.063968, -0.055543, 0.34507, 0.141615, 0.146086, 0.140921, 0.134874, 0.125263, 0.075603, 0.103299, 0.114833, 0.108905, 0.106799, 0.106269, 0.109951, 0.140244, 0.142647, 0.107498, 0.110064, 0.106889, 0.11265, 0.082492, 0.10904, 0.114428, 0.129908]"
Cl[C@@H]1C(=O)N(C(=O)c2ccccc2)CCCC1,"[-0.154638, 0.013016, 0.535681, -0.605221, -0.254597, 0.549667, -0.566942, -0.062645, -0.097799, -0.092852, -0.071321, -0.092852, -0.097799, -0.011123, -0.149546, -0.127536, -0.169723, 0.13288, 0.122581, 0.119096, 0.116209, 0.119096, 0.122581, 0.09305, 0.09305, 0.08497, 0.08497, 0.078258, 0.078258, 0.105615, 0.105615]"
S=C1S[C@](O)([C@@H](O)[C@H](O)[C@H](O)CO)CN1C,"[-0.661995, 0.219117, -0.105567, 0.284753, -0.598121, 0.113169, -0.579179, 0.132168, -0.578634, 0.146896, -0.624749, 0.048501, -0.621381, -0.144803, 0.063993, -0.225506, 0.460914, 0.084709, 0.404029, 0.05433, 0.418141, 0.050873, 0.429647, 0.067191, 0.067191, 0.442574, 0.133711, 0.133711, 0.128106, 0.128106, 0.128106]"
Cc1oc2cc(O)ccc2c(=O)c1-c1cscn1,"[-0.427373, 0.359193, -0.185522, 0.271516, -0.344074, 0.378791, -0.547669, -0.25702, -0.040535, -0.182429, 0.436184, -0.611153, -0.255092, 0.219742, -0.259445, 0.101446, 0.014564, -0.397988, 0.149847, 0.149847, 0.149847, 0.172307, 0.481453, 0.155946, 0.116703, 0.184268, 0.16665]"
O=C(c1cccs1)n1cc(C(F)(F)F)ccc1=O,"[-0.490774, 0.554988, -0.158912, -0.085341, -0.116747, -0.139927, 0.130106, -0.184016, 0.0866, -0.226624, 0.774939, -0.253987, -0.253987, -0.253987, 0.014426, -0.25344, 0.540137, -0.634213, 0.152421, 0.145431, 0.180644, 0.154549, 0.150973, 0.16674]"
CC(C)n1nc(C(C)(C)C)cc1SCC(=O)[O-],"[-0.385792, 0.198741, -0.385792, 0.092931, -0.380278, 0.14762, 0.221283, -0.377848, -0.377848, -0.377848, -0.331872, 0.064899, -0.0903, -0.290865, 0.751805, -0.82239, -0.824683, 0.117933, 0.117933, 0.117933, 0.050047, 0.117933, 0.117933, 0.117933, 0.109185, 0.109185, 0.109185, 0.109185, 0.109185, 0.109185, 0.109185, 0.109185, 0.109185, 0.158388, 0.134769, 0.134769]"
O1[C@@H](n2nc(C(=[NH+]C)N)nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.345329, 0.201418, 0.099563, -0.318595, 0.188463, 0.425559, -0.269877, -0.181012, -0.586251, -0.445112, 0.124246, 0.119835, -0.601051, 0.146922, -0.601905, 0.127545, 0.064934, -0.629325, 0.098699, 0.35895, 0.120149, 0.138421, 0.121976, 0.409505, 0.398949, 0.16222, 0.084754, 0.427297, 0.066426, 0.444875, 0.070064, 0.082587, 0.054453, 0.440647]"
S=C(Nc1cnccc1)NC(C(C)(C)C)CO,"[-0.75875, 0.479347, -0.389807, 0.192284, 0.027185, -0.416222, 0.093146, -0.130445, -0.128902, -0.35868, 0.062313, 0.21722, -0.38564, -0.396113, -0.389928, 0.079321, -0.620706, 0.37423, 0.109541, 0.094153, 0.132331, 0.147831, 0.339984, 0.05217, 0.109266, 0.108692, 0.112878, 0.122563, 0.109178, 0.120575, 0.116683, 0.119672, 0.11611, 0.056542, 0.073896, 0.408081]"
CN(C)c1cnccc1NC(=O)C1CCCc2sccc21,"[-0.22685, -0.131899, -0.22685, 0.036078, 0.039317, -0.452134, 0.121018, -0.249354, 0.217555, -0.385847, 0.596347, -0.642907, -0.137632, -0.134709, -0.112792, -0.148143, -0.00922, 0.020534, -0.199781, -0.176293, 0.005964, 0.101513, 0.101513, 0.101513, 0.101513, 0.101513, 0.101513, 0.105618, 0.096689, 0.143738, 0.302246, 0.116303, 0.086134, 0.086134, 0.084401, 0.084401, 0.093242, 0.093242, 0.162385, 0.133992]"
CCC(O)Nc1ncnc2c1cnn2-c1cccc(Cl)c1,"[-0.317409, -0.170465, 0.395205, -0.644403, -0.424472, 0.434186, -0.531707, 0.287139, -0.501515, 0.298624, -0.221306, 0.023169, -0.329011, 0.066979, 0.18808, -0.184229, -0.05169, -0.183265, 0.173303, -0.138616, -0.247319, 0.10171, 0.10171, 0.10171, 0.090566, 0.090566, 0.031639, 0.452328, 0.363662, 0.089309, 0.155727, 0.104688, 0.124608, 0.137969, 0.13253]"
COC(=O)C(C)(C)NC(=O)C1Cc2ccccc2S1,"[-0.134159, -0.223696, 0.56363, -0.560326, 0.24215, -0.419338, -0.412988, -0.443888, 0.578424, -0.702807, -0.106534, -0.163586, 0.059227, -0.139409, -0.113926, -0.095715, -0.147665, 0.019543, -0.104488, 0.114211, 0.112591, 0.125125, 0.143565, 0.134887, 0.131975, 0.13379, 0.137994, 0.134222, 0.336438, 0.117453, 0.114933, 0.111024, 0.118309, 0.105339, 0.109878, 0.123818]"
Nc1c(CC(=O)[O-])nc2c(COc3ccccc3)cccn12,"[-0.712847, 0.211881, 0.10867, -0.310828, 0.740906, -0.843316, -0.788904, -0.617874, 0.231859, -0.018793, 0.046848, -0.251792, 0.262652, -0.237855, -0.073091, -0.149573, -0.073091, -0.237855, -0.140233, -0.162749, -0.019404, -0.029209, 0.336853, 0.336853, 0.123939, 0.123939, 0.081645, 0.081645, 0.131756, 0.108278, 0.10473, 0.108278, 0.131756, 0.119456, 0.130005, 0.145465]"
CCOC(=O)c1cnc2c(C)nn(C)c2c1OCC,"[-0.36435, 0.126444, -0.28793, 0.619547, -0.611179, -0.262493, 0.114953, -0.426144, 0.07905, 0.182586, -0.373313, -0.418768, 0.217298, -0.255001, -0.054745, 0.255785, -0.194667, 0.116302, -0.364567, 0.119361, 0.119361, 0.119361, 0.073113, 0.073113, 0.101735, 0.131121, 0.131121, 0.131121, 0.129047, 0.129047, 0.129047, 0.078989, 0.078989, 0.118888, 0.118888, 0.118888]"
CC(=O)Oc1nc(Cl)c(Cl)c(N)c1Cl,"[-0.522282, 0.752718, -0.572735, -0.339782, 0.38389, -0.489174, 0.258554, -0.103763, -0.091031, -0.064475, 0.271361, -0.612771, -0.127937, -0.056236, 0.186057, 0.18577, 0.177189, 0.382911, 0.381738]"
Cn1c(=O)n2n(c1=O)C1C=CC2C2C=C(c3ccccc3)C12,"[-0.191772, -0.183793, 0.579879, -0.604549, -0.205821, -0.195686, 0.569425, -0.604549, 0.123218, -0.154126, -0.160456, 0.108237, -0.039622, -0.189465, 0.025939, 0.056895, -0.133254, -0.099164, -0.101027, -0.099164, -0.133254, -0.094118, 0.131974, 0.131974, 0.131974, 0.100862, 0.131575, 0.139045, 0.102155, 0.087117, 0.139413, 0.111003, 0.108158, 0.106479, 0.108158, 0.111003, 0.085334]"
Nc1ncnc2c(C3OC(CO)C(O)C3O)nsc12,"[-0.637348, 0.487403, -0.533412, 0.279148, -0.485912, 0.178699, 0.160384, 0.102989, -0.357305, 0.132894, 0.07279, -0.634498, 0.132894, -0.637362, 0.168348, -0.633409, -0.406493, 0.190999, -0.202452, 0.394821, 0.394821, 0.092897, 0.078016, 0.066035, 0.061456, 0.061456, 0.442858, 0.066035, 0.447388, 0.078081, 0.437779]"
CC(C)(C)OC(=O)N1CC2CC3C[NH2+]CCC3(C1)O2,"[-0.432538, 0.452966, -0.432538, -0.432538, -0.347526, 0.697347, -0.673283, -0.219349, -0.095407, 0.195141, -0.224945, -0.075507, -0.028188, -0.191908, 0.007116, -0.247807, 0.255977, -0.119389, -0.391321, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.12592, 0.092101, 0.092101, 0.072747, 0.103962, 0.103962, 0.096514, 0.109546, 0.109546, 0.371221, 0.371221, 0.106375, 0.106375, 0.123271, 0.123271, 0.094101, 0.094101]"
Cc1cnc(NS(=O)(=O)c2c(C)ccc(N)c2C)s1,"[-0.352959, 0.047078, -0.049926, -0.522475, 0.362078, -0.533907, 1.229761, -0.603993, -0.606892, -0.238362, 0.155393, -0.392196, -0.149755, -0.162628, 0.224408, -0.732067, 0.081436, -0.375253, -0.024881, 0.128314, 0.128314, 0.128314, 0.126806, 0.392589, 0.124607, 0.124607, 0.124607, 0.126376, 0.134583, 0.35766, 0.35766, 0.130234, 0.130234, 0.130234]"
CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1,"[-0.364846, 0.121348, -0.285796, 0.63836, -0.618354, -0.172623, 0.159958, -0.491202, 0.51257, -0.655053, -0.360915, 0.018245, 0.047206, -0.135104, -0.089441, -0.102103, -0.089441, -0.135104, 0.159276, -0.299706, 0.123254, -0.365158, -0.206376, 0.119474, 0.119474, 0.119474, 0.075136, 0.075136, 0.451437, 0.372282, 0.118872, 0.108224, 0.108538, 0.108224, 0.118872, 0.055027, 0.055027, 0.114343, 0.114343, 0.114343, 0.12139, 0.12139]"
Cc1noc(C)c1S(=O)(=O)N1C(C)CC2C[NH2+]CC12,"[-0.400989, 0.315002, -0.331809, -0.05753, 0.379529, -0.441882, -0.380401, 1.206063, -0.618018, -0.613938, -0.389622, 0.19982, -0.390421, -0.210487, -0.024659, -0.033816, -0.178048, -0.059994, 0.091142, 0.152724, 0.155764, 0.151586, 0.158209, 0.171264, 0.173727, 0.051768, 0.123055, 0.120508, 0.111254, 0.101443, 0.109124, 0.090718, 0.116471, 0.113771, 0.364906, 0.370655, 0.11068, 0.122156, 0.070275]"
P([O-])([O-])(=O)C1CC([NH+]2CC(C([O-])=O)[NH2+]CC2)CC1,"[1.246905, -0.824546, -0.82958, -0.821525, -0.218827, -0.192258, 0.124173, -0.036454, -0.086935, -0.027211, 0.599303, -0.61027, -0.644299, -0.203262, -0.028757, -0.067832, -0.180154, -0.113764, 0.037649, 0.066839, 0.108648, 0.042787, 0.216528, 0.128452, 0.074611, 0.085319, 0.2725, 0.221786, 0.063227, 0.057365, 0.121692, 0.117538, 0.076554, 0.054404, 0.077763, 0.091631]"
COCCCCS(=O)(=O)N1CC(c2ccccc2)C(C)(C)C1,"[-0.131959, -0.32353, 0.070683, -0.158855, -0.089533, -0.324084, 1.172555, -0.65681, -0.65681, -0.319334, -0.056311, -0.092649, 0.092137, -0.152831, -0.096312, -0.111902, -0.096312, -0.152831, 0.196452, -0.388145, -0.388145, -0.069161, 0.092451, 0.092451, 0.092451, 0.056408, 0.056408, 0.088831, 0.088831, 0.086517, 0.086517, 0.164961, 0.164961, 0.099627, 0.099627, 0.076091, 0.10705, 0.105547, 0.104522, 0.105547, 0.10705, 0.111933, 0.111933, 0.111933, 0.111933, 0.111933, 0.111933, 0.093117, 0.093117]"
COc1ccc(CN2C(=O)COc3nc(C#N)ccc32)cc1,"[-0.128219, -0.251817, 0.259733, -0.222726, -0.117579, 0.039755, -0.066786, -0.122738, 0.521152, -0.592339, -0.085785, -0.240936, 0.345669, -0.453681, 0.18892, 0.295088, -0.478039, -0.143708, -0.099861, 0.062778, -0.117579, -0.222726, 0.105864, 0.105864, 0.105864, 0.130982, 0.1148, 0.111638, 0.111638, 0.145556, 0.145556, 0.167578, 0.140302, 0.1148, 0.130982]"
CC(C)N(C)C(=O)C[NH2+][C@@H](C)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.394732, 0.211175, -0.394732, -0.118407, -0.235231, 0.503986, -0.652533, -0.155762, -0.188665, 0.132135, -0.401889, 0.095525, -0.218284, 0.047086, -0.192182, 0.047086, -0.192182, 0.047086, -0.192182, -0.218284, -0.218284, 0.119704, 0.119704, 0.119704, 0.055127, 0.119704, 0.119704, 0.119704, 0.125323, 0.125323, 0.125323, 0.145104, 0.145104, 0.344924, 0.344924, 0.087465, 0.132964, 0.132964, 0.132964, 0.08187, 0.08187, 0.049556, 0.072274, 0.072274, 0.049556, 0.072274, 0.072274, 0.049556, 0.072274, 0.072274, 0.08187, 0.08187, 0.08187, 0.08187]"
Cn1c(N)c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O,"[-0.223751, -0.152103, 0.478674, -0.609226, -0.526461, 1.257479, -0.619664, -0.619664, -0.544016, 0.29388, -0.226909, -0.057092, -0.215596, 0.176026, -0.159413, -0.289083, 0.541425, -0.585301, -0.175887, -0.202657, 0.610309, -0.63553, 0.138192, 0.138192, 0.138192, 0.389248, 0.389248, 0.393236, 0.116149, 0.116911, 0.131976, 0.157463, 0.125251, 0.125251, 0.125251]"
CC[NH+](CC(C)(C)C(=O)NC(C)C(=O)[O-])C(C)(C)C,"[-0.363359, 0.017603, -0.080377, -0.110425, 0.112341, -0.394068, -0.394068, 0.551033, -0.697403, -0.395268, 0.062381, -0.374048, 0.690511, -0.821829, -0.789201, 0.357328, -0.429706, -0.429706, -0.429706, 0.125611, 0.125611, 0.125611, 0.110133, 0.110133, 0.290045, 0.1181, 0.1181, 0.131868, 0.131868, 0.131868, 0.131868, 0.131868, 0.131868, 0.309011, 0.077675, 0.121847, 0.121847, 0.121847, 0.139021, 0.139021, 0.139021, 0.139021, 0.139021, 0.139021, 0.139021, 0.139021, 0.139021]"
CC(=O)c1ccc(NC(=O)NCC(F)F)cc1Cl,"[-0.486943, 0.566186, -0.580163, -0.14612, -0.064476, -0.214879, 0.295186, -0.451733, 0.702455, -0.668274, -0.465867, -0.098147, 0.432786, -0.237291, -0.237291, -0.27218, 0.151538, -0.105226, 0.156689, 0.156689, 0.156689, 0.120959, 0.148997, 0.367435, 0.367102, 0.099734, 0.099734, 0.068694, 0.137717]"
[NH3+]C(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1,"[-0.442859, 0.072174, -0.245738, 0.095744, -0.159077, -0.094149, -0.10864, -0.094149, -0.159077, 0.584224, -0.588369, -0.574351, 1.224638, -0.608067, -0.608067, -0.135267, -0.064522, -0.085656, -0.046956, -0.085656, -0.064522, 0.395443, 0.395443, 0.395443, 0.140254, 0.12784, 0.12784, 0.121304, 0.106962, 0.107981, 0.106962, 0.121304, 0.381248, 0.136371, 0.130293, 0.126995, 0.130293, 0.136371]"
[NH3+]CCC1c2cccc(F)c2-c2c(Cl)cccc21,"[-0.436163, 0.054414, -0.180713, -0.045544, 0.062487, -0.175624, -0.055453, -0.243487, 0.268907, -0.160468, -0.106577, -0.029106, 0.113707, -0.12642, -0.176747, -0.071038, -0.156554, 0.052166, 0.395068, 0.395068, 0.395068, 0.092553, 0.092553, 0.096557, 0.096557, 0.099299, 0.122798, 0.111523, 0.147463, 0.132955, 0.115622, 0.119129]"
CC(C)c1ccsc1C(=O)N1CC(C)C([NH+]2CCOCC2)C1,"[-0.359673, 0.092459, -0.359673, 0.063601, -0.165675, -0.171309, 0.080223, -0.202838, 0.521164, -0.677863, -0.135841, -0.056905, 0.004689, -0.358987, 0.077194, -0.037948, -0.098216, 0.04624, -0.353564, 0.04624, -0.098216, -0.080447, 0.108863, 0.108863, 0.108863, 0.053829, 0.108863, 0.108863, 0.108863, 0.138733, 0.169805, 0.088964, 0.088964, 0.097827, 0.114572, 0.114572, 0.114572, 0.113471, 0.339563, 0.143437, 0.143437, 0.085231, 0.085231, 0.085231, 0.085231, 0.143437, 0.143437, 0.111309, 0.111309]"
CO[C@H](C(=O)N=c1sccn1C)c1ccccc1,"[-0.134185, -0.25795, 0.020564, 0.587367, -0.669511, -0.598189, 0.306398, 0.067571, -0.240646, -0.041893, 0.035412, -0.227406, 0.043927, -0.140671, -0.091936, -0.105203, -0.091936, -0.140671, 0.093901, 0.093901, 0.093901, 0.091455, 0.193977, 0.163329, 0.132533, 0.132533, 0.132533, 0.112313, 0.10901, 0.108246, 0.10901, 0.112313]"
CC[NH+]1CCC(N(C)c2cnn(C)c(=O)c2Cl)C1,"[-0.358588, -0.005231, 0.048124, -0.0547, -0.216557, 0.102746, -0.083581, -0.235463, 0.145438, -0.044966, -0.254572, 0.123033, -0.248627, 0.415187, -0.683392, -0.123834, -0.053164, -0.113443, 0.122748, 0.122748, 0.122748, 0.108346, 0.108346, 0.332949, 0.122026, 0.122026, 0.109584, 0.109584, 0.08272, 0.126196, 0.126196, 0.126196, 0.136189, 0.131359, 0.131359, 0.131359, 0.134455, 0.134455]"
O=C(OCc1c2c(O)c(OC)c(C)c(O)c2n2c1[C@@H]1[N@H+](C)[C@@H]1C2)N,"[-0.73531, 0.807548, -0.340489, 0.073221, -0.067541, -0.13592, 0.164262, -0.503412, 0.035605, -0.262811, -0.130059, -0.065103, -0.348436, 0.161624, -0.518389, 0.021556, -0.043828, 0.015, -0.010801, 0.007017, -0.231838, 0.025376, -0.066893, -0.749927, 0.074537, 0.09549, 0.437528, 0.109496, 0.097597, 0.09779, 0.129022, 0.12413, 0.119653, 0.443334, 0.14838, 0.367481, 0.136128, 0.142427, 0.145973, 0.17194, 0.118794, 0.12968, 0.410209, 0.399958]"
COc1ccc2c(=O)n(CCCF)ccc2c1OC,"[-0.134769, -0.20059, 0.177526, -0.220696, -0.066839, -0.11803, 0.48912, -0.680416, -0.090556, -0.020134, -0.210045, 0.123279, -0.22507, 0.01409, -0.230832, 0.031054, 0.082829, -0.261622, -0.12942, 0.11177, 0.11177, 0.11177, 0.143158, 0.111543, 0.094502, 0.094502, 0.097568, 0.097568, 0.061692, 0.061692, 0.139634, 0.130324, 0.101211, 0.101211, 0.101211]"
Nc1oc(-c2ccco2)c(-c2ccncc2)c1C(=O)[O-],"[-0.672496, 0.458859, -0.220764, 0.048477, 0.149253, -0.246764, -0.202341, 0.006207, -0.158307, -0.032489, 0.146233, -0.188043, 0.107462, -0.453851, 0.099816, -0.165115, -0.354017, 0.71248, -0.84995, -0.812904, 0.378171, 0.378171, 0.152369, 0.148461, 0.126423, 0.131223, 0.091105, 0.091105, 0.131223]"
[O-]C(=O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C)C[C@H]2C,"[-0.853482, 0.740299, -0.841585, -0.305967, -0.035148, -0.141794, -0.074734, -0.04044, -0.056354, 0.018378, -0.165274, -0.164228, 0.067176, -0.358867, -0.18921, 0.094824, -0.364356, -0.194563, 0.061113, -0.367052, 0.136185, 0.105057, 0.114058, 0.102482, 0.06355, 0.056914, 0.061651, 0.094941, 0.09684, 0.056994, 0.10293, 0.104957, 0.110458, 0.073123, 0.071043, 0.03837, 0.098353, 0.101763, 0.10162, 0.063341, 0.072944, 0.043904, 0.096783, 0.100839, 0.102168]"
O=C1OC([NH2+]Cc2cc(Cl)c3c(c2)OCO3)c2ccccc21,"[-0.553708, 0.603517, -0.33087, 0.264523, -0.236989, -0.053454, 0.082239, -0.22535, 0.057622, -0.096677, 0.092067, 0.183224, -0.260896, -0.262866, 0.225183, -0.250797, -0.003185, -0.114569, -0.04791, -0.086655, -0.055785, -0.112513, 0.14285, 0.363853, 0.363853, 0.134513, 0.134513, 0.149872, 0.167837, 0.095783, 0.095783, 0.146527, 0.126999, 0.127424, 0.134047]"
Cc1cn(-c2ccccc2Cl)nc1C(=O)OCCC(=O)N(C)C,"[-0.355829, 0.083702, -0.143875, 0.151694, 0.077198, -0.14515, -0.086181, -0.071394, -0.149668, 0.087092, -0.104597, -0.354016, -0.049029, 0.604114, -0.624041, -0.247804, 0.089845, -0.294875, 0.529134, -0.693164, -0.052702, -0.228071, -0.228071, 0.123777, 0.123777, 0.123777, 0.180977, 0.147302, 0.121182, 0.124029, 0.14586, 0.080632, 0.080632, 0.134421, 0.134421, 0.11415, 0.11415, 0.11415, 0.11415, 0.11415, 0.11415]"
NC1=NC(O)(c2ccccc2)C(c2ccccc2)=N1,"[-0.662954, 0.622436, -0.768422, 0.389376, -0.623179, -0.020608, -0.124604, -0.089749, -0.100111, -0.089749, -0.124604, 0.202555, 0.009694, -0.092438, -0.100761, -0.061855, -0.100761, -0.092438, -0.514534, 0.390165, 0.390165, 0.433889, 0.114128, 0.110798, 0.109142, 0.110798, 0.114128, 0.108825, 0.119001, 0.113839, 0.119001, 0.108825]"
CC(C)N(Cc1ccccc1N)S(=O)(=O)C(F)F,"[-0.38802, 0.229753, -0.38802, -0.322769, -0.041557, -0.039436, -0.123477, -0.158997, -0.092002, -0.230189, 0.249073, -0.698203, 1.025902, -0.56643, -0.56643, 0.261985, -0.172473, -0.172473, 0.11464, 0.11464, 0.11464, 0.057351, 0.11464, 0.11464, 0.11464, 0.101198, 0.101198, 0.106423, 0.103705, 0.105432, 0.123908, 0.344093, 0.344093, 0.118525]"
CC1=c2ccccc2=NC(=O)C1Sc1nnc(NC2CC2)s1,"[-0.416034, 0.25033, -0.084717, -0.084147, -0.117229, 0.004331, -0.199602, 0.333002, -0.628835, 0.591485, -0.645378, -0.202816, 0.001747, 0.051069, -0.229821, -0.391447, 0.335595, -0.326883, 0.126358, -0.253615, -0.253615, 0.017322, 0.152752, 0.152752, 0.152752, 0.124202, 0.121937, 0.123268, 0.129542, 0.197548, 0.37339, 0.08167, 0.128272, 0.128272, 0.128272, 0.128272]"
[S+](O)(c1ccc(C)cc1)c1c2nonc2c([N+]([O-])=O)cc1,"[0.687298, -0.487216, -0.09332, -0.088351, -0.140018, 0.198607, -0.387176, -0.140018, -0.088351, -0.074479, 0.116057, -0.197738, 0.133666, -0.189001, 0.107105, 0.040929, 0.591676, -0.373017, -0.370091, -0.06056, -0.027139, 0.514963, 0.136746, 0.136482, 0.131128, 0.131128, 0.131128, 0.136482, 0.136746, 0.199254, 0.187084]"
Cc1cccc(C=Cc2ccn([C@@H](C)C[NH3+])c(=O)c2)c1,"[-0.376953, 0.166664, -0.169028, -0.091194, -0.163722, 0.101485, -0.106333, -0.150761, 0.187106, -0.253082, 0.03376, -0.089463, 0.128972, -0.390705, -0.008721, -0.443189, 0.506829, -0.691213, -0.340773, -0.216074, 0.119193, 0.119193, 0.119193, 0.108331, 0.10779, 0.109009, 0.117918, 0.123761, 0.134908, 0.148286, 0.108734, 0.124482, 0.124482, 0.124482, 0.104742, 0.104742, 0.399811, 0.399811, 0.399811, 0.149159, 0.118555]"
Cc1cccc(Cn2cccc(C(=O)Nc3ncccc3O)c2=O)c1,"[-0.377105, 0.172521, -0.168645, -0.084241, -0.163679, 0.07127, -0.076821, -0.03597, 0.075297, -0.200766, 0.018705, -0.245111, 0.589211, -0.661115, -0.405166, 0.294776, -0.437611, 0.049357, -0.137674, -0.191745, 0.204796, -0.501104, 0.479449, -0.615213, -0.208428, 0.120262, 0.120262, 0.120262, 0.112063, 0.10893, 0.115773, 0.107391, 0.107391, 0.124685, 0.14433, 0.125245, 0.290723, 0.090395, 0.125222, 0.156916, 0.464154, 0.121008]"
CC(=O)c1ccccc1C[NH+](C(C)C)C(F)(F)F,"[-0.496752, 0.53555, -0.531176, -0.087043, -0.100964, -0.083918, -0.063724, -0.14442, 0.063063, -0.101269, -0.232882, 0.229079, -0.397773, -0.397773, 0.861461, -0.211592, -0.211592, -0.211592, 0.166725, 0.166725, 0.166725, 0.131323, 0.12227, 0.121994, 0.140351, 0.14383, 0.14383, 0.350059, 0.111294, 0.136366, 0.136366, 0.136366, 0.136366, 0.136366, 0.136366]"
Cn1cc(C(=O)c2cc(Cl)ccc2O)c(C(F)F)n1,"[-0.26818, 0.255653, -0.045961, -0.184476, 0.480134, -0.541162, -0.144754, -0.163377, 0.126869, -0.156217, -0.121002, -0.225354, 0.314209, -0.522632, 0.067681, 0.412608, -0.226856, -0.226856, -0.393035, 0.142266, 0.142266, 0.142266, 0.166589, 0.143326, 0.137514, 0.157728, 0.464452, 0.0663]"
Nc1ccc2nc(CC(=O)n3cnc4ccccc34)oc2c1,"[-0.716892, 0.322401, -0.24601, -0.133765, 0.093115, -0.536962, 0.444327, -0.402165, 0.611024, -0.554975, -0.147607, 0.189947, -0.482012, 0.151066, -0.154991, -0.101965, -0.091979, -0.179506, 0.10306, -0.241148, 0.200451, -0.344065, 0.370366, 0.370366, 0.129979, 0.12863, 0.204773, 0.204773, 0.147933, 0.131833, 0.111388, 0.115245, 0.143211, 0.160155]"
S(=O)(=O)(c1ccccc1)Cc1nc(C)n(CCO)c1[N+]([O-])=O,"[1.149946, -0.65818, -0.65818, -0.126324, -0.071061, -0.089007, -0.060248, -0.089007, -0.071061, -0.378472, 0.235807, -0.525745, 0.412876, -0.443527, -0.042028, -0.09521, 0.100603, -0.626356, -0.022535, 0.577579, -0.419246, -0.42556, 0.125464, 0.124021, 0.119751, 0.124021, 0.125464, 0.195974, 0.195974, 0.164528, 0.164528, 0.164528, 0.116627, 0.116627, 0.067362, 0.067362, 0.452702]"
Cc1ncoc1C1C([NH3+])CCCN1C(=O)OC(C)(C)C,"[-0.372969, 0.186282, -0.52037, 0.225613, -0.170502, 0.058132, 0.007516, 0.155934, -0.465153, -0.186782, -0.143205, -0.027801, -0.248609, 0.685187, -0.636523, -0.347356, 0.454384, -0.432147, -0.432147, -0.432147, 0.131411, 0.131411, 0.131411, 0.154929, 0.117992, 0.091708, 0.399244, 0.399244, 0.399244, 0.101085, 0.101085, 0.086543, 0.086543, 0.088008, 0.088008, 0.126089, 0.126089, 0.126089, 0.126089, 0.126089, 0.126089, 0.126089, 0.126089, 0.126089]"
Clc1nccc(I)c1Cl,"[-0.09826, 0.252479, -0.397343, 0.134157, -0.159241, 0.05241, -0.021198, 0.021269, -0.058881, 0.116684, 0.157924]"
CN1C[C@H]2CC[C@@H](CC1=O)N2C(=O)CCc1cc(=O)[nH]o1,"[-0.227724, -0.087328, -0.094784, 0.111901, -0.175154, -0.176889, 0.152466, -0.326815, 0.53908, -0.70921, -0.245037, 0.556209, -0.672116, -0.262217, -0.187207, 0.32068, -0.445045, 0.571874, -0.6817, -0.298395, -0.123477, 0.115284, 0.115284, 0.115284, 0.101508, 0.101508, 0.075373, 0.094887, 0.094887, 0.094439, 0.094439, 0.080191, 0.136412, 0.136412, 0.137652, 0.137652, 0.124755, 0.124755, 0.207375, 0.372793]"
O=c1c(I)c[nH]cc1I,"[-0.675311, 0.410601, -0.139989, -0.061139, 0.069889, -0.169539, 0.069889, -0.139989, -0.061139, 0.15949, 0.377749, 0.15949]"
Nc1ncc(Br)nc1Br,"[-0.800265, 0.381888, -0.35673, 0.0298, 0.222242, -0.089035, -0.337285, 0.146796, -0.070725, 0.364284, 0.364284, 0.144746]"
CC(C)Oc1cc(OC(C)C)c(C[NH3+])c(OC(C)C)c1,"[-0.405399, 0.301349, -0.405399, -0.301421, 0.33114, -0.420306, 0.281375, -0.280313, 0.309469, -0.408844, -0.408844, -0.244152, 0.047363, -0.432309, 0.281375, -0.280313, 0.309469, -0.408844, -0.408844, -0.420306, 0.122026, 0.122026, 0.122026, 0.046924, 0.122026, 0.122026, 0.122026, 0.142124, 0.043011, 0.122026, 0.122026, 0.122026, 0.122026, 0.122026, 0.122026, 0.099641, 0.099641, 0.383604, 0.383604, 0.383604, 0.043011, 0.122026, 0.122026, 0.122026, 0.122026, 0.122026, 0.122026, 0.142124]"
CC1C[NH+](CCC[NH2+]C(C)c2c(O)cc(F)cc2F)CC(C)O1,"[-0.397004, 0.228027, -0.133072, 0.00547, -0.043459, -0.187847, 0.007356, -0.228242, 0.192358, -0.402936, -0.260166, 0.359373, -0.506412, -0.415865, 0.367389, -0.156053, -0.417259, 0.314801, -0.138877, -0.133072, 0.228027, -0.397004, -0.376412, 0.126766, 0.126766, 0.126766, 0.053327, 0.13484, 0.13484, 0.334253, 0.125156, 0.125156, 0.115865, 0.115865, 0.11326, 0.11326, 0.352183, 0.352183, 0.095775, 0.132897, 0.132897, 0.132897, 0.468691, 0.188981, 0.184949, 0.13484, 0.13484, 0.053327, 0.126766, 0.126766, 0.126766]"
O=C(c1cnn(-c2ccc(Cl)cc2)c1)n1ccnc1,"[-0.565867, 0.548451, -0.178474, 0.020907, -0.333025, 0.1665, 0.132105, -0.145222, -0.140914, 0.14729, -0.142689, -0.140914, -0.145222, -0.035309, -0.07695, -0.097383, -0.017396, -0.477926, 0.139286, 0.157278, 0.138529, 0.145397, 0.145397, 0.138529, 0.178518, 0.157388, 0.134168, 0.14755]"
CC(C)=Cc1c(-c2ccccc2)ncn1[C@H](CO)c1cccnc1,"[-0.38534, 0.244632, -0.38534, -0.276924, 0.085791, 0.0726, 0.059569, -0.135773, -0.098228, -0.112573, -0.098228, -0.135773, -0.547229, 0.100558, -0.055009, 0.04531, 0.074416, -0.599352, 0.007671, -0.076883, -0.135186, 0.104317, -0.425499, 0.060427, 0.120246, 0.120246, 0.120246, 0.120246, 0.120246, 0.120246, 0.118539, 0.101659, 0.105551, 0.104479, 0.105551, 0.101659, 0.133672, 0.092297, 0.067265, 0.067265, 0.443595, 0.130445, 0.131149, 0.092506, 0.094937]"
C=C=C(C(=O)OC)[S@](=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"[-0.334649, 0.175295, -0.284101, 0.638062, -0.599672, -0.242856, -0.1243, 0.612403, -0.652613, -0.053672, -0.065847, -0.064626, 0.081272, 0.588752, -0.389332, -0.391315, -0.123321, 0.053304, 0.58262, -0.374234, -0.36427, 0.228689, 0.232988, 0.116144, 0.125715, 0.116663, 0.159246, 0.173831, 0.179822]"
CCc1c(C(=O)[O-])sc2nc(-c3ccccc3)cn12,"[-0.316639, -0.123074, 0.15374, -0.230998, 0.740402, -0.807216, -0.797018, 0.053173, 0.225139, -0.547043, 0.137983, 0.041336, -0.136631, -0.09763, -0.110554, -0.09763, -0.136631, -0.173855, -0.008655, 0.108266, 0.108266, 0.108266, 0.102166, 0.102166, 0.107519, 0.108592, 0.103614, 0.108592, 0.107519, 0.166837]"
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C(C)CC1(C)C,"[-0.428679, 0.324377, -0.354784, 0.55298, -0.711012, -0.230788, 0.359647, -0.54343, 0.199682, -0.387064, -0.109719, -0.101052, -0.2717, 0.568378, -0.683132, -0.282961, 0.209794, -0.389078, -0.280364, 0.343173, -0.420332, -0.420332, 0.156195, 0.156195, 0.156195, 0.379312, 0.144626, 0.144626, 0.144626, 0.082377, 0.082377, 0.121471, 0.121471, 0.050082, 0.116018, 0.116018, 0.116018, 0.112388, 0.112388, 0.124002, 0.124002, 0.124002, 0.124002, 0.124002, 0.124002]"
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[N@@H+](C1)CC[C@@H]2O)CCC,"[-0.587547, 0.66916, -0.31611, 0.107685, 0.117833, -0.603959, 0.164375, -0.616288, -0.021471, -0.01546, -0.113135, -0.020284, -0.227012, 0.230524, -0.630566, -0.300271, -0.052542, -0.325604, 0.088146, 0.074996, 0.433403, 0.060204, 0.440445, 0.13791, 0.335196, 0.153057, 0.125257, 0.118206, 0.122544, 0.10788, 0.112848, 0.053486, 0.457695, 0.138177, 0.14039, 0.068123, 0.067524, 0.101724, 0.102523, 0.100936]"
CC1=CCC=CC1C(=O)Nc1ccc2c(c1)CCC(=O)N2,"[-0.382428, 0.1039, -0.178943, -0.102321, -0.107501, -0.154842, -0.138197, 0.568743, -0.632112, -0.412728, 0.233959, -0.192254, -0.181405, 0.160511, 0.028322, -0.249299, -0.137237, -0.267978, 0.623167, -0.725157, -0.413933, 0.11925, 0.11925, 0.11925, 0.104028, 0.090958, 0.090958, 0.102358, 0.107507, 0.112757, 0.348161, 0.123736, 0.133506, 0.145563, 0.09863, 0.09863, 0.129533, 0.129533, 0.384125]"
CC(C)(C)c1nc(C2CCCO2)sc1C(C)(C)[NH3+],"[-0.384577, 0.229333, -0.384577, -0.384577, 0.140851, -0.376256, 0.135793, 0.169186, -0.176623, -0.150677, 0.078386, -0.363455, -0.000573, -0.150005, 0.386103, -0.43363, -0.43363, -0.527115, 0.111315, 0.111315, 0.111315, 0.111315, 0.111315, 0.111315, 0.111315, 0.111315, 0.111315, 0.074829, 0.095214, 0.095214, 0.088661, 0.088661, 0.05656, 0.05656, 0.141173, 0.141173, 0.141173, 0.141173, 0.141173, 0.141173, 0.407158, 0.407158, 0.407158]"
CCC1(CC)CN(C(C)(C)C(=O)[O-])c2ccccc2N1,"[-0.321978, -0.150194, 0.229705, -0.150194, -0.321978, -0.095542, -0.180137, 0.178582, -0.389834, -0.389834, 0.657421, -0.811831, -0.814799, 0.095779, -0.221801, -0.150364, -0.147746, -0.225217, 0.146034, -0.488695, 0.104422, 0.104422, 0.104422, 0.075452, 0.075452, 0.075452, 0.075452, 0.104422, 0.104422, 0.104422, 0.076578, 0.076578, 0.12001, 0.12001, 0.12001, 0.12001, 0.12001, 0.12001, 0.11043, 0.109384, 0.10564, 0.128993, 0.296624]"
CC(C)CC([NH2+]CC(F)(F)F)(C(N)=O)c1ccccc1,"[-0.366765, 0.140478, -0.366765, -0.242745, 0.100662, -0.220382, -0.245731, 0.773013, -0.243061, -0.243061, -0.243061, 0.566955, -0.668136, -0.62325, 0.016397, -0.130443, -0.082805, -0.091332, -0.082805, -0.130443, 0.104461, 0.104461, 0.104461, 0.041043, 0.104461, 0.104461, 0.104461, 0.115655, 0.115655, 0.35661, 0.35661, 0.201226, 0.201226, 0.398473, 0.398473, 0.114568, 0.115896, 0.110617, 0.115896, 0.114568]"
[O-]C(=O)C1=C([C@H](O)C(C)C)[C@H](C)[C@H]2N1C(=O)[C@@H]2[C@H](O)C,"[-0.80798, 0.694363, -0.80096, -0.022104, -0.094331, 0.200134, -0.607597, 0.052374, -0.358582, -0.363022, 0.028334, -0.364935, 0.078558, -0.305891, 0.560141, -0.538261, -0.246709, 0.311701, -0.643428, -0.413339, 0.050413, 0.389274, 0.057249, 0.103708, 0.103386, 0.106729, 0.109513, 0.116792, 0.102723, 0.070558, 0.12161, 0.113824, 0.118941, 0.077417, 0.149878, 0.049536, 0.434266, 0.119879, 0.118458, 0.12738]"
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3CCC3)cc2)cc1,"[-0.501392, 0.669839, -0.636087, -0.428255, 0.284443, -0.191022, -0.051712, -0.157108, 1.218108, -0.661492, -0.661492, -0.57521, 0.241551, -0.194398, -0.137357, 0.059299, 0.001602, -0.163087, -0.128153, -0.163087, -0.137357, -0.194398, -0.051712, -0.191022, 0.161754, 0.161754, 0.161754, 0.37515, 0.144016, 0.134932, 0.363651, 0.123951, 0.11033, 0.062205, 0.073684, 0.073684, 0.071019, 0.071019, 0.073684, 0.073684, 0.11033, 0.123951, 0.134932, 0.144016]"
O=C1NCCC2=C1Cc1ccc(I)cc12,"[-0.738713, 0.553628, -0.420464, 0.043012, -0.191048, 0.088388, -0.119352, -0.201557, 0.083278, -0.129082, -0.125054, 0.058949, -0.120104, -0.163347, 0.01119, 0.364574, 0.07173, 0.07173, 0.110753, 0.110753, 0.126762, 0.126762, 0.128465, 0.125887, 0.132862]"
Cc1ccc(Sc2ncccc2-c2nnc(C3CC3)o2)cc1,"[-0.378261, 0.170546, -0.158032, -0.118569, 0.06823, -0.186342, 0.218464, -0.393883, 0.124499, -0.128012, -0.037605, -0.068645, 0.346335, -0.297619, -0.390826, 0.411003, -0.118693, -0.200385, -0.200982, -0.221478, -0.114092, -0.156476, 0.120727, 0.120727, 0.120727, 0.118496, 0.101668, 0.106202, 0.142071, 0.137491, 0.141507, 0.125261, 0.125261, 0.125261, 0.125261, 0.101668, 0.118496]"
CN(C)S(=O)(=O)CC(=O)N1CC2CCCCC12c1ccccc1,"[-0.217651, -0.238509, -0.217651, 1.223589, -0.656654, -0.656654, -0.472303, 0.586896, -0.652902, -0.216468, -0.06121, -0.035965, -0.157293, -0.120048, -0.114827, -0.208055, 0.17554, 0.04398, -0.137016, -0.096352, -0.112571, -0.096352, -0.137016, 0.116806, 0.116806, 0.116806, 0.116806, 0.116806, 0.116806, 0.218355, 0.218355, 0.100747, 0.100747, 0.088687, 0.079007, 0.079007, 0.069852, 0.069852, 0.07447, 0.07447, 0.0861, 0.0861, 0.103728, 0.107526, 0.106404, 0.107526, 0.103728]"
CCC(C)C(Oc1nc(OC)cc(OC)n1)C(=O)[O-],"[-0.321693, -0.103751, 0.033459, -0.353784, 0.034536, -0.278972, 0.607501, -0.615275, 0.503132, -0.227046, -0.123086, -0.483128, 0.503132, -0.227046, -0.123086, -0.615275, 0.667106, -0.781749, -0.824473, 0.098563, 0.098563, 0.098563, 0.069384, 0.069384, 0.061456, 0.106607, 0.106607, 0.106607, 0.078003, 0.10898, 0.10898, 0.10898, 0.181876, 0.10898, 0.10898, 0.10898]"
Cc1nnc2n1N=CC1=CC(c3ccc(Cl)cc3)CN=C1S2,"[-0.426712, 0.35535, -0.389298, -0.360049, 0.182517, 0.052033, -0.265658, 0.10587, -0.057237, -0.020282, -0.042077, 0.061186, -0.126107, -0.153213, 0.14787, -0.154684, -0.153213, -0.126107, -0.007772, -0.382454, 0.220046, -0.038537, 0.158903, 0.158903, 0.158903, 0.142257, 0.143779, 0.108101, 0.123027, 0.134939, 0.134939, 0.123027, 0.095875, 0.095875]"
Cc1cc(C)c(-n2nc(C)c(C[NH3+])c2C)c(Cl)c1,"[-0.37493, 0.199985, -0.226119, 0.134444, -0.363542, -0.008222, 0.0969, -0.479704, 0.231012, -0.386709, -0.203212, 0.04703, -0.445174, 0.162151, -0.400738, 0.095421, -0.100831, -0.238362, 0.12516, 0.12516, 0.12516, 0.123958, 0.125141, 0.125141, 0.125141, 0.134751, 0.134751, 0.134751, 0.114074, 0.114074, 0.39361, 0.39361, 0.39361, 0.142742, 0.142742, 0.142742, 0.144284]"
C#CCN(CCC(=O)[O-])c1ccccc1Br,"[-0.405785, -0.008339, 0.000849, -0.227784, -0.008036, -0.315334, 0.757586, -0.817929, -0.874996, 0.121846, -0.153707, -0.091126, -0.083856, -0.138778, 0.034217, -0.103499, 0.27984, 0.120262, 0.074202, 0.079431, 0.04652, 0.11951, 0.115905, 0.118887, 0.114315, 0.118404, 0.127394]"
O=C(c1ccc2c(c1)OCO2)n1sc(=O)c2ccccc12,"[-0.548951, 0.536843, -0.071767, -0.122497, -0.193195, 0.170779, 0.168734, -0.220093, -0.266204, 0.219661, -0.261543, -0.191394, 0.046032, 0.38063, -0.488427, -0.123514, -0.060426, -0.114156, -0.035589, -0.177846, 0.20555, 0.129826, 0.155928, 0.16093, 0.094532, 0.094532, 0.128651, 0.123855, 0.125951, 0.133169]"
O=C([O-])C=C(COc1ccccc1)c1cc(F)ccc1F,"[-0.848532, 0.744149, -0.794434, -0.308596, 0.084913, 0.017202, -0.246487, 0.262885, -0.23827, -0.074405, -0.150755, -0.074405, -0.23827, -0.020598, -0.234398, 0.276981, -0.170816, -0.20715, -0.199886, 0.233539, -0.162629, 0.148229, 0.085207, 0.085207, 0.129753, 0.107064, 0.104653, 0.107064, 0.129753, 0.149623, 0.15188, 0.151531]"
Cn1c(C#N)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,"[-0.241727, 0.093985, 0.237366, 0.256697, -0.395926, -0.491459, 0.278494, -0.131347, 0.499575, -0.565519, -0.221078, -0.025706, -0.053386, -0.11471, -0.120238, -0.065116, -0.232819, 0.255013, -0.157073, 0.58834, -0.608616, -0.115736, -0.200208, 0.143664, 0.143664, 0.143664, 0.112067, 0.112067, 0.115426, 0.112868, 0.115814, 0.14575, 0.128737, 0.128737, 0.128737]"
O=c1oc2ccccc2c(Cl)c1C[NH+]1CCCC1,"[-0.598394, 0.588737, -0.2459, 0.272901, -0.208618, -0.034354, -0.104292, -0.089697, -0.085858, 0.155245, -0.010218, -0.175627, -0.085089, 0.031906, -0.03866, -0.136463, -0.136463, -0.03866, 0.159135, 0.125085, 0.125682, 0.120171, 0.141687, 0.141687, 0.309563, 0.113812, 0.113812, 0.090312, 0.090312, 0.090312, 0.090312, 0.113812, 0.113812]"
Cn1ccc(-c2c(CC[NH3+])c(C(F)(F)F)nn2C)c1,"[-0.235406, 0.119642, -0.121138, -0.255759, -0.049252, 0.054383, -0.03891, -0.179129, 0.054451, -0.439808, -0.107219, 0.773272, -0.253781, -0.253781, -0.253781, -0.397944, 0.213752, -0.253411, -0.146068, 0.122003, 0.122003, 0.122003, 0.13674, 0.138106, 0.106711, 0.106711, 0.096229, 0.096229, 0.394564, 0.394564, 0.394564, 0.132877, 0.132877, 0.132877, 0.140832]"
N#CC1(C#N)C(c2ccccc2)C=CC12OCCCO2,"[-0.45901, 0.322817, -0.032725, 0.322817, -0.45901, -0.037707, 0.057436, -0.143138, -0.088087, -0.100898, -0.088087, -0.143138, -0.067286, -0.264186, 0.440077, -0.350509, 0.080213, -0.217783, 0.080213, -0.350509, 0.121979, 0.112832, 0.10969, 0.106472, 0.10969, 0.112832, 0.139186, 0.167358, 0.076599, 0.076599, 0.106034, 0.106034, 0.076599, 0.076599]"
s1c([N+]([O-])=O)c(SC(C(=O)NCc2ccccc2)C)cc1,"[0.127373, -0.088934, 0.614885, -0.488969, -0.44588, 0.052744, -0.000168, -0.08648, 0.557443, -0.663906, -0.385487, -0.00696, 0.069043, -0.146725, -0.097206, -0.107676, -0.096616, -0.151898, -0.344311, -0.155356, -0.102367, 0.147658, 0.347137, 0.09034, 0.083336, 0.109504, 0.108262, 0.107013, 0.10665, 0.114673, 0.127876, 0.11531, 0.125126, 0.164709, 0.199856]"
CNC(=O)c1ncc(OC(C)(C)C)cc1OC1CC1,"[-0.166942, -0.344423, 0.544604, -0.722632, -0.022467, -0.360238, -0.069907, 0.281204, -0.304823, 0.439257, -0.439209, -0.438016, -0.427656, -0.305393, 0.228781, -0.247937, 0.164894, -0.267648, -0.26405, 0.105922, 0.105922, 0.105922, 0.369599, 0.112733, 0.128513, 0.128513, 0.128513, 0.128513, 0.128513, 0.128513, 0.128513, 0.128513, 0.128513, 0.161265, 0.085904, 0.12968, 0.12968, 0.12968, 0.12968]"
S=C1N(/C=C(/C(=O)OCC)C(=O)c2ccccc2)CCN1,"[-0.681767, 0.404743, -0.066263, 0.104318, -0.305951, 0.609014, -0.638983, -0.267017, 0.128196, -0.358287, 0.45204, -0.539148, -0.055885, -0.092417, -0.090654, -0.064482, -0.090109, -0.082322, -0.037696, 0.014877, -0.298355, 0.101713, 0.069828, 0.072636, 0.114274, 0.116954, 0.119852, 0.110102, 0.113058, 0.111672, 0.111782, 0.112876, 0.106824, 0.109561, 0.099819, 0.097432, 0.387765]"
CC1CC(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)C1,"[-0.364186, 0.100841, -0.241953, 0.199232, -0.429682, 0.551427, -0.659294, -0.1012, 0.093835, -0.366525, -0.366525, 0.266257, -0.116815, -0.333659, 0.271507, 0.017065, -0.111913, -0.093481, -0.086565, -0.093481, -0.111913, -0.363355, -0.241953, 0.103029, 0.103029, 0.103029, 0.046337, 0.093064, 0.093064, 0.054264, 0.334682, 0.160333, 0.083261, 0.109356, 0.109356, 0.109356, 0.109356, 0.109356, 0.109356, 0.111187, 0.115951, 0.111701, 0.115951, 0.111187, 0.093064, 0.093064]"
Cc1ccc(S(=O)(=O)N2CC(C)(C)NCC2(C)C)cc1,"[-0.384467, 0.194339, -0.152136, -0.072626, -0.130232, 1.155704, -0.650745, -0.650745, -0.347389, -0.084468, 0.319315, -0.412426, -0.412426, -0.507457, -0.059717, 0.314936, -0.415708, -0.415708, -0.072626, -0.152136, 0.127458, 0.127458, 0.127458, 0.129548, 0.128621, 0.09601, 0.09601, 0.114831, 0.114831, 0.114831, 0.114831, 0.114831, 0.114831, 0.277703, 0.073263, 0.073263, 0.122129, 0.122129, 0.122129, 0.122129, 0.122129, 0.122129, 0.128621, 0.129548]"
Cc1cc(C)c(C(=O)OCC(=O)NC(C)(C#N)C(C)C)c(C)c1,"[-0.375486, 0.184783, -0.24172, 0.164374, -0.379476, -0.223901, 0.644167, -0.592167, -0.277349, -0.089304, 0.585641, -0.620784, -0.47171, 0.259809, -0.415294, 0.31146, -0.522868, 0.056539, -0.367086, -0.367086, 0.164374, -0.379476, -0.24172, 0.120464, 0.120464, 0.120464, 0.120029, 0.12497, 0.12497, 0.12497, 0.140381, 0.140381, 0.362322, 0.140319, 0.140319, 0.140319, 0.073792, 0.11753, 0.11753, 0.11753, 0.11753, 0.11753, 0.11753, 0.12497, 0.12497, 0.12497, 0.120029]"
COC(=O)C1[NH2+]CC(C)c2c1ccc(Cl)c2Cl,"[-0.135829, -0.22805, 0.576074, -0.542525, -0.042913, -0.194411, -0.025704, 0.028461, -0.3592, -0.000944, 0.013614, -0.12273, -0.133712, 0.094038, -0.112238, 0.042718, -0.072818, 0.122115, 0.122115, 0.122115, 0.170648, 0.366586, 0.366586, 0.115961, 0.115961, 0.102251, 0.112812, 0.112812, 0.112812, 0.125864, 0.14753]"
S(=O)(=O)(c1c(N)ccc(C)c1)CC([NH3+])C([O-])=O,"[1.144148, -0.689508, -0.615331, -0.265115, 0.32906, -0.674219, -0.215915, -0.105109, 0.123726, -0.368589, -0.141476, -0.386984, 0.09665, -0.463314, 0.67789, -0.778019, -0.778804, 0.330603, 0.368105, 0.139985, 0.120553, 0.119535, 0.115255, 0.118609, 0.125541, 0.196949, 0.163666, 0.124885, 0.391332, 0.383539, 0.412351]"
COC(=O)C1=C(Cn2ccnc2)N(C)C(=O)NC1c1ccccc1,"[-0.1252, -0.246143, 0.606146, -0.592965, -0.290514, 0.181222, -0.112603, 0.029422, -0.124375, -0.040245, -0.526629, 0.105729, -0.129975, -0.219944, 0.649718, -0.71681, -0.449604, 0.151284, 0.033164, -0.13638, -0.091842, -0.101959, -0.091842, -0.13638, 0.114709, 0.114709, 0.114709, 0.133964, 0.133964, 0.164622, 0.128323, 0.11675, 0.123026, 0.123026, 0.123026, 0.372538, 0.071941, 0.110004, 0.108039, 0.105333, 0.108039, 0.110004]"
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC([NH+](C)C)CC1,"[-0.407936, 0.234379, -0.194373, 0.372508, -0.597977, -0.001154, -0.135509, -0.115651, -0.100514, -0.186881, 0.111171, -0.057551, -0.173738, 0.498596, -0.650881, -0.153866, -0.034118, -0.136966, -0.188787, 0.103524, 0.045475, -0.251014, -0.251014, -0.211329, -0.011796, 0.151877, 0.151877, 0.151877, 0.11687, 0.107951, 0.109456, 0.139274, 0.150436, 0.150436, 0.084635, 0.084635, 0.098039, 0.098039, 0.098863, 0.098863, 0.097123, 0.333821, 0.145157, 0.145157, 0.145157, 0.145157, 0.145157, 0.145157, 0.11116, 0.11116, 0.089035, 0.089035]"
CC(=O)c1cc(Br)cc2c1OCC(C)C(=O)N2,"[-0.485602, 0.579447, -0.571548, -0.126509, -0.159046, 0.10831, -0.133023, -0.214207, 0.146429, 0.148764, -0.226761, 0.045615, -0.091839, -0.342237, 0.578013, -0.663496, -0.411097, 0.149379, 0.169108, 0.156649, 0.136434, 0.170465, 0.096189, 0.089674, 0.123251, 0.112279, 0.120157, 0.114378, 0.380824]"
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)[NH+]1C,"[-0.392081, 0.17201, -0.264819, 0.213694, -0.296802, 0.57343, -0.569133, 0.089608, -0.595095, 0.031848, -0.143962, -0.09089, -0.102824, -0.09089, -0.143962, -0.287552, 0.321077, -0.428123, -0.428123, -0.073185, -0.237977, 0.130903, 0.130903, 0.130903, 0.10217, 0.120687, 0.120687, 0.06862, 0.109087, 0.426988, 0.111408, 0.109989, 0.105366, 0.109989, 0.111408, 0.124182, 0.124182, 0.138991, 0.138991, 0.138991, 0.138991, 0.138991, 0.138991, 0.331945, 0.146795, 0.146795, 0.146795]"
O=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1nc[nH]n1,"[-0.622619, 0.636717, -0.297664, -0.093791, -0.075188, -0.049655, -0.098643, -0.182362, 0.166715, -0.144448, -0.258069, 0.218254, -0.414145, 0.580228, -0.632456, -0.446255, 0.496451, -0.579663, 0.171858, -0.092046, -0.467868, 0.151077, 0.151077, 0.128262, 0.138005, 0.13921, 0.169384, 0.391356, 0.382625, 0.158352, 0.375302]"
O=C([O-])CSn1cnc2ccc(Cl)cc2c1=O,"[-0.841074, 0.736986, -0.794731, -0.331976, 0.083741, -0.159224, 0.237056, -0.478116, 0.240992, -0.136541, -0.114149, 0.151486, -0.12852, -0.138432, -0.112152, 0.527827, -0.617433, 0.162573, 0.162573, 0.123022, 0.137611, 0.147037, 0.141445]"
COc1ccc(-c2cc(OC(F)F)n(C)n2)cc1,"[-0.129296, -0.247546, 0.261198, -0.230333, -0.09734, 0.005519, 0.180638, -0.40761, 0.290944, -0.345285, 0.596391, -0.226154, -0.226154, 0.144293, -0.242776, -0.47713, -0.09734, -0.230333, 0.106341, 0.106341, 0.106341, 0.133439, 0.11018, 0.187208, 0.093423, 0.130475, 0.130475, 0.130475, 0.11018, 0.133439]"
Cc1ccc(N2CCC3(CCN3c3ncccn3)C2)nn1,"[-0.403559, 0.271057, -0.11365, -0.173458, 0.308296, -0.144445, -0.009665, -0.221595, 0.252948, -0.229959, -0.011959, -0.243151, 0.503964, -0.497681, 0.16558, -0.249363, 0.16558, -0.497681, -0.098821, -0.353781, -0.328876, 0.130334, 0.130334, 0.130334, 0.141792, 0.141741, 0.076016, 0.076016, 0.101797, 0.101797, 0.110394, 0.110394, 0.079793, 0.079793, 0.102462, 0.138589, 0.102462, 0.078086, 0.078086]"
S(=O)(=O)(c1cnc(-n2nc(C(F)F)cc2-c2ccccc2)cc1)C,"[1.217628, -0.682443, -0.682443, -0.160967, 0.131819, -0.404548, 0.319856, 0.076393, -0.386113, 0.079798, 0.408654, -0.227024, -0.227024, -0.280641, 0.125689, 0.026065, -0.131187, -0.088861, -0.091392, -0.088861, -0.131187, -0.178396, -0.001013, -0.56635, 0.127746, 0.07492, 0.176649, 0.121309, 0.113729, 0.111514, 0.113729, 0.121309, 0.161051, 0.158588, 0.220669, 0.220669, 0.220669]"
Brc1c(O)ccc(CCNC(=O)C(=O)N)c1,"[-0.128975, -0.008306, 0.285946, -0.547294, -0.230113, -0.129088, 0.089518, -0.190519, 0.039893, -0.359375, 0.444674, -0.643154, 0.530392, -0.677128, -0.647663, -0.18671, 0.467387, 0.148688, 0.114018, 0.098915, 0.098915, 0.076511, 0.076511, 0.346523, 0.398726, 0.398726, 0.132983]"
NS(=O)(=O)c1c(Cl)sc(Cl)c1Br,"[-0.776912, 1.305913, -0.663728, -0.663728, -0.221273, 0.068372, 0.007172, 0.157795, 0.000461, -0.015283, 0.028902, -0.042067, 0.407187, 0.407187]"
OCc1c(Nc2ccc(N3C[C@@H](C)[NH2+]CC3)cc2)c2c(nc1)cccc2,"[-0.621916, 0.112656, -0.110785, 0.189942, -0.391629, 0.212279, -0.173945, -0.169263, 0.156251, -0.238708, -0.095702, 0.172857, -0.400176, -0.223838, -0.026625, -0.062686, -0.176504, -0.173218, -0.059295, 0.217062, -0.521383, 0.097931, -0.172701, -0.080274, -0.099665, -0.130645, 0.434826, 0.056123, 0.069656, 0.328723, 0.127002, 0.122836, 0.107214, 0.081221, 0.086338, 0.129857, 0.135239, 0.128465, 0.388686, 0.355056, 0.10884, 0.117744, 0.080503, 0.105164, 0.124176, 0.120774, 0.089821, 0.116479, 0.113085, 0.111715, 0.130434]"
CC(C)C1(c2nc3c([nH]2)CC(C)(C)CNC3=O)CC1,"[-0.356747, 0.095159, -0.356747, 0.024546, 0.316499, -0.565566, -0.056282, 0.184433, -0.315012, -0.243894, 0.211236, -0.391773, -0.391773, -0.043643, -0.385184, 0.556584, -0.740015, -0.244006, -0.244006, 0.104446, 0.104446, 0.104446, 0.048669, 0.104446, 0.104446, 0.104446, 0.370945, 0.113255, 0.113255, 0.111731, 0.111731, 0.111731, 0.111731, 0.111731, 0.111731, 0.082842, 0.082842, 0.357701, 0.119904, 0.119904, 0.119904, 0.119904]"
CCOc1cc(Cl)c(N(C)C)c(N)c1OCC,"[-0.368036, 0.121097, -0.241487, 0.184971, -0.351884, 0.100059, -0.111799, -0.026307, -0.112836, -0.224027, -0.224027, 0.156881, -0.662262, -0.001761, -0.288306, 0.12274, -0.367274, 0.115943, 0.115943, 0.115943, 0.070959, 0.070959, 0.136387, 0.091847, 0.091847, 0.091847, 0.091847, 0.091847, 0.091847, 0.33003, 0.33003, 0.054574, 0.054574, 0.115943, 0.115943, 0.115943]"
C[NH+]1C2CCC1CC(C(=O)[O-])([NH+]1CCC[NH2+]CC1)C2,"[-0.239859, -0.033854, 0.140874, -0.186145, -0.186145, 0.140874, -0.277043, 0.111918, 0.635091, -0.749743, -0.743397, -0.058338, -0.046929, -0.188675, -0.015668, -0.214726, -0.055433, -0.079107, -0.277043, 0.145778, 0.145778, 0.145778, 0.336687, 0.1071, 0.103542, 0.103542, 0.103542, 0.103542, 0.1071, 0.132944, 0.132944, 0.312351, 0.123157, 0.123157, 0.123628, 0.123628, 0.121646, 0.121646, 0.384281, 0.384281, 0.144431, 0.144431, 0.141276, 0.141276, 0.132944, 0.132944]"
Cc1cc(C2NC(=O)CC2C(=O)[O-])c(Br)o1,"[-0.406774, 0.292653, -0.315972, -0.0676, 0.146419, -0.416841, 0.618149, -0.729588, -0.286824, -0.146021, 0.712825, -0.838348, -0.803981, 0.121577, -0.069442, -0.208649, 0.139109, 0.139109, 0.139109, 0.167693, 0.062596, 0.373658, 0.13614, 0.13614, 0.104865]"
CCC(C)c1cccc2ncc(Br)n12,"[-0.320442, -0.101764, 0.006303, -0.359445, 0.174763, -0.207962, -0.053341, -0.213223, 0.315838, -0.557399, -0.034821, 0.047538, -0.047142, -0.04593, 0.102484, 0.102484, 0.102484, 0.071865, 0.071865, 0.060775, 0.110094, 0.110094, 0.110094, 0.131153, 0.124859, 0.149469, 0.149306]"
[NH3+]CCOCCS(=O)(=O)c1ccc(Cl)s1,"[-0.457065, 0.019697, 0.024858, -0.306448, 0.089718, -0.357989, 1.156352, -0.65362, -0.65362, -0.228692, -0.051585, -0.17776, 0.073918, -0.030514, 0.140189, 0.407866, 0.407866, 0.407866, 0.100613, 0.100613, 0.072662, 0.072662, 0.070858, 0.070858, 0.178334, 0.178334, 0.163923, 0.180109]"
C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,"[-0.327444, 0.043903, -0.02945, 0.403841, -0.210147, -0.064596, 0.041236, -0.342952, 0.041236, -0.064596, -0.563175, 0.288072, -0.178954, 0.556351, -0.648696, -0.48194, 0.660996, -0.692483, -0.116839, -0.204668, 0.15898, 0.15898, 0.115391, 0.08948, 0.08948, 0.078325, 0.078325, 0.078325, 0.078325, 0.08948, 0.08948, 0.403832, 0.127301, 0.127301, 0.127301]"
CC1OCCN(C(=O)OC(C)(C)C)C1CC(=O)[O-],"[-0.414194, 0.204235, -0.364405, 0.044978, -0.060918, -0.256314, 0.694531, -0.671558, -0.356576, 0.453226, -0.430864, -0.430864, -0.430864, 0.081533, -0.345474, 0.755957, -0.866112, -0.805563, 0.12324, 0.12324, 0.12324, 0.057782, 0.076494, 0.076494, 0.09198, 0.09198, 0.125223, 0.125223, 0.125223, 0.125223, 0.125223, 0.125223, 0.125223, 0.125223, 0.125223, 0.066276, 0.120759, 0.120759]"
[O-]C(=O)/C=C(/CCC1(C)C2C(C)(C(C)=CC(=O)C2)CCC1C)C,"[-0.847853, 0.769935, -0.839583, -0.402874, 0.185723, -0.177763, -0.184672, 0.129585, -0.38837, -0.043531, 0.105094, -0.394584, 0.221264, -0.388932, -0.359367, 0.54866, -0.649333, -0.300058, -0.165705, -0.152169, 0.028763, -0.355015, -0.376272, 0.147616, 0.084887, 0.086128, 0.073534, 0.080949, 0.109157, 0.108778, 0.1116, 0.065908, 0.118821, 0.118302, 0.113799, 0.131476, 0.143168, 0.131765, 0.13722, 0.108839, 0.124789, 0.083672, 0.080964, 0.078947, 0.069694, 0.047995, 0.104343, 0.105266, 0.102098, 0.125065, 0.118184, 0.124093]"
Cn1cc2cc1C1[NH2+]C(CO1)COC(C)(C)OC2,"[-0.229488, 0.065825, -0.136432, -0.046388, -0.291768, -0.020825, 0.276281, -0.296376, 0.105495, 0.012311, -0.320781, 0.010517, -0.33241, 0.537434, -0.467459, -0.467459, -0.400118, 0.066178, 0.121356, 0.121356, 0.121356, 0.139808, 0.147142, 0.103294, 0.382572, 0.382572, 0.116892, 0.093591, 0.093591, 0.080489, 0.080489, 0.134455, 0.134455, 0.134455, 0.134455, 0.134455, 0.134455, 0.072115, 0.072115]"
N#Cc1nnn(Cc2ccccc2Cl)c1C1CCCO1,"[-0.474307, 0.322126, 0.021292, -0.280325, -0.120817, 0.134023, -0.08923, 0.009751, -0.121666, -0.097459, -0.070794, -0.160857, 0.100125, -0.121002, 0.048976, 0.173449, -0.180462, -0.145008, 0.075804, -0.336058, 0.117283, 0.117283, 0.129479, 0.112311, 0.119169, 0.138147, 0.074923, 0.101776, 0.101776, 0.089918, 0.089918, 0.060229, 0.060229]"
Cc1nccn1C1CCCN(C(=O)c2cc3ccccc3n2CC#N)C1,"[-0.427844, 0.360336, -0.606679, -0.043203, -0.130507, -0.054783, 0.112323, -0.183468, -0.137434, -0.030933, -0.129792, 0.466652, -0.646317, 0.011638, -0.254137, 0.024049, -0.134062, -0.130879, -0.092934, -0.195648, 0.114428, -0.054703, -0.090704, 0.365279, -0.530741, -0.077854, 0.146636, 0.146636, 0.146636, 0.125404, 0.147202, 0.085764, 0.09037, 0.09037, 0.093163, 0.093163, 0.08347, 0.08347, 0.154401, 0.119022, 0.106823, 0.109193, 0.132837, 0.174822, 0.174822, 0.096856, 0.096856]"
O=c1[nH]cnc2c(I)n[nH]c12,"[-0.653128, 0.542633, -0.358347, 0.271577, -0.464613, 0.128619, 0.03409, -0.025017, -0.28205, -0.060637, -0.045222, 0.405268, 0.133043, 0.373785]"
CNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)C(C)C,"[-0.162328, -0.332992, 0.563306, -0.682723, -0.179046, 0.010645, 0.016846, -0.138228, -0.092673, -0.106574, -0.120785, 0.009372, 0.054697, -0.219854, 0.13954, -0.171149, -0.129775, -0.015289, -0.176824, 0.49719, -0.695112, 0.013188, -0.356772, -0.356772, 0.107458, 0.107458, 0.107458, 0.347738, 0.12859, 0.11355, 0.111778, 0.10486, 0.104218, 0.104218, 0.056023, 0.084705, 0.084705, 0.082661, 0.082661, 0.074936, 0.074936, 0.074486, 0.11328, 0.11328, 0.11328, 0.11328, 0.11328, 0.11328]"
CC(C)(C#N)CC[NH+]1CCC[NH+](CCC(C)(C)C#N)CC1,"[-0.394402, 0.208204, -0.394402, 0.331805, -0.541118, -0.220838, -0.041951, -0.012012, -0.056227, -0.176549, -0.056227, -0.012012, -0.041951, -0.220838, 0.208204, -0.394402, -0.394402, 0.331805, -0.541118, -0.077702, -0.077702, 0.133273, 0.133273, 0.133273, 0.133273, 0.133273, 0.133273, 0.11672, 0.11672, 0.118882, 0.118882, 0.334125, 0.127797, 0.127797, 0.124632, 0.124632, 0.127797, 0.127797, 0.334125, 0.118882, 0.118882, 0.11672, 0.11672, 0.133273, 0.133273, 0.133273, 0.133273, 0.133273, 0.133273, 0.150862, 0.150862, 0.150862, 0.150862]"
CNc1nsc(C(=O)c2ccc(F)cc2)c1N,"[-0.160696, -0.352944, 0.307146, -0.528998, 0.079364, -0.276497, 0.439954, -0.5834, -0.050154, -0.0846, -0.226324, 0.307144, -0.168889, -0.226324, -0.0846, 0.236175, -0.553598, 0.100272, 0.100272, 0.100272, 0.346476, 0.12342, 0.153044, 0.153044, 0.12342, 0.363511, 0.363511]"
Clc1c(/C=C/C2=CC(C)(C)[NH+]=C(SCC)N2)ccc(Cl)c1,"[-0.113858, 0.126667, 0.033282, -0.102763, -0.167777, 0.230421, -0.283746, 0.38746, -0.42205, -0.424135, -0.345516, 0.401299, -0.11428, -0.078923, -0.314377, -0.338705, -0.099204, -0.168645, 0.169324, -0.131681, -0.228671, 0.119142, 0.143609, 0.159656, 0.136956, 0.135869, 0.125543, 0.125545, 0.13607, 0.136436, 0.377031, 0.111759, 0.112318, 0.115481, 0.114423, 0.124871, 0.378814, 0.129214, 0.142243, 0.160897]"
S=C(N[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NC[C@H]1OCCC1,"[-0.757685, 0.480846, -0.412112, 0.296381, -0.237934, 0.049406, -0.194325, 0.049406, -0.237934, -0.194325, 0.049406, -0.237934, -0.194325, -0.362877, -0.04665, 0.193646, -0.386103, 0.07981, -0.151897, -0.189148, 0.339888, 0.081914, 0.081914, 0.049719, 0.072267, 0.072267, 0.049719, 0.081914, 0.081914, 0.072267, 0.072267, 0.049719, 0.081914, 0.081914, 0.072267, 0.072267, 0.340645, 0.065539, 0.065539, 0.052696, 0.055929, 0.055929, 0.084473, 0.084473, 0.092498, 0.092498]"
Cn1ccnc1C1(O)COC2(CCN(C(=O)c3cccs3)CC2)C1,"[-0.229237, 0.0671, -0.138688, -0.058063, -0.535311, 0.18096, 0.28952, -0.627598, -0.002492, -0.377536, 0.322161, -0.241043, -0.008136, -0.141522, 0.516922, -0.694846, -0.123665, -0.133612, -0.1151, -0.187608, 0.094434, -0.008136, -0.241043, -0.310305, 0.122814, 0.122814, 0.122814, 0.154068, 0.12516, 0.450226, 0.073397, 0.073397, 0.107483, 0.107483, 0.083326, 0.083326, 0.143843, 0.136257, 0.169419, 0.083326, 0.083326, 0.107483, 0.107483, 0.122701, 0.122701]"
[O-]C(=O)c1c(NC2=CC(=O)C(N)=C(C([O-])=O)C2=O)c(O)ccc1,"[-0.81541, 0.690562, -0.773484, -0.128207, 0.106983, -0.270788, 0.201112, -0.381115, 0.402303, -0.607107, 0.261434, -0.515256, -0.382381, 0.734782, -0.826722, -0.832649, 0.398406, -0.577728, 0.249689, -0.549521, -0.201748, -0.084688, -0.10757, 0.304793, 0.139257, 0.367509, 0.368861, 0.461618, 0.139122, 0.11537, 0.112573]"
O=C([O-])Cn1nc(C2CC2)c2c(C3CC3)ccnc12,"[-0.800505, 0.721107, -0.837636, -0.210657, 0.116095, -0.421109, 0.1733, -0.056879, -0.222696, -0.226918, -0.166162, 0.153999, -0.050305, -0.231781, -0.220907, -0.235149, 0.132727, -0.46555, 0.250058, 0.116978, 0.147088, 0.099351, 0.114389, 0.117004, 0.109187, 0.117395, 0.100553, 0.112861, 0.11525, 0.11379, 0.113632, 0.129674, 0.091815]"
CCOC(=O)N1CCC(Nc2nnnn2C)CC1,"[-0.362548, 0.132938, -0.318095, 0.679779, -0.712371, -0.215347, -0.015307, -0.20716, 0.178149, -0.423249, 0.403491, -0.459118, -0.154055, -0.214494, 0.09793, -0.239737, -0.217995, -0.006629, 0.11687, 0.120317, 0.116817, 0.068973, 0.06566, 0.090032, 0.074914, 0.104912, 0.101639, 0.059427, 0.345511, 0.139274, 0.136259, 0.146879, 0.103599, 0.099571, 0.074877, 0.088287]"
Cc1nonc1N(C)S(=O)(=O)c1ccccc1,"[-0.391857, 0.207454, -0.283393, 0.066115, -0.330537, 0.230695, -0.260325, -0.209864, 1.155864, -0.612716, -0.598392, -0.130597, -0.069711, -0.086185, -0.046061, -0.086172, -0.071007, 0.151742, 0.158919, 0.152385, 0.131897, 0.136036, 0.119314, 0.141976, 0.131009, 0.125591, 0.129762, 0.138059]"
O=C([O-])C(O)C(Cc1ccccc1)c1ccccc1,"[-0.800186, 0.66467, -0.822817, 0.096936, -0.62062, -0.065965, -0.200822, 0.112948, -0.15441, -0.101071, -0.118631, -0.101071, -0.15441, 0.080042, -0.154163, -0.093469, -0.118148, -0.093469, -0.154163, 0.073411, 0.407919, 0.071562, 0.092937, 0.092937, 0.107903, 0.104095, 0.102908, 0.104095, 0.107903, 0.109994, 0.105127, 0.102908, 0.105127, 0.109994]"
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,"[-0.230331, 0.195933, 0.124339, -0.623902, 0.104199, -0.3918, -0.045945, -0.012414, -0.093401, -0.011263, 0.085705, -0.319103, 0.326561, -0.584328, -0.263804, -0.140511, -0.156082, -0.148375, 0.190128, -0.276458, -0.136483, -0.248234, -0.250406, 0.040562, 0.062083, 0.418756, 0.113377, 0.120726, 0.124266, 0.067084, 0.057111, 0.069869, 0.139411, 0.461187, 0.126598, 0.106648, 0.087045, 0.082589, 0.074562, 0.07563, 0.026747, 0.086711, 0.101787, 0.084408, 0.094853, 0.084214, 0.103978, 0.095773]"
Fc1cc(COn2c3c([n+]([O-])c(C)c2=O)cccc3)ccc1,"[-0.169989, 0.308998, -0.27603, 0.097857, -0.013311, -0.174271, 0.01741, 0.108042, 0.022957, 0.322245, -0.548131, 0.060528, -0.37782, 0.404045, -0.590623, -0.12027, -0.091184, -0.042161, -0.167683, -0.171735, -0.051909, -0.235539, 0.15214, 0.092268, 0.103986, 0.140575, 0.145178, 0.15176, 0.132244, 0.126332, 0.124848, 0.130477, 0.121548, 0.117023, 0.150195]"
O=C([O-])Cc1scnc1-c1ccc(Cl)s1,"[-0.827907, 0.751541, -0.827195, -0.302627, 0.003801, 0.043178, 0.028477, -0.382854, 0.114108, -0.016119, -0.135593, -0.187101, 0.047247, -0.070481, 0.0496, 0.126443, 0.126443, 0.168762, 0.128119, 0.16216]"
CC(=O)c1snc2c(Br)ncnc12,"[-0.494211, 0.580164, -0.539321, -0.201071, 0.400425, -0.374213, 0.093805, 0.26192, -0.055334, -0.387959, 0.288152, -0.405707, 0.212713, 0.166207, 0.166207, 0.166207, 0.122014]"
CC(C)c1ccc2c(c1)CC([NH3+])(C(=O)[O-])CS2,"[-0.361007, 0.092079, -0.361007, 0.072861, -0.149454, -0.138964, -0.00604, 0.079661, -0.209805, -0.233336, 0.183382, -0.475649, 0.635461, -0.764158, -0.790098, -0.223611, -0.09639, 0.10432, 0.10432, 0.10432, 0.052809, 0.10432, 0.10432, 0.10432, 0.113544, 0.11876, 0.113969, 0.118524, 0.118524, 0.399538, 0.399538, 0.399538, 0.142705, 0.142705]"
NC(=O)c1c(F)c(F)cc(Br)c1F,"[-0.677429, 0.652635, -0.7044, -0.248151, 0.206076, -0.112546, 0.177203, -0.125237, -0.192354, -0.006287, -0.071474, 0.251109, -0.119944, 0.38612, 0.38612, 0.198559]"
P(=O)(c1ccc(Nc2ncnc3n(C=C)cnc23)cc1)(C)C,"[1.065027, -0.823991, -0.214332, -0.062585, -0.199154, 0.256291, -0.340769, 0.37068, -0.450755, 0.26642, -0.474112, 0.264258, -0.056503, 0.066046, -0.385467, 0.152148, -0.40922, -0.041623, -0.199154, -0.062585, -0.603433, -0.603433, 0.115005, 0.122821, 0.311738, 0.086001, 0.114052, 0.16342, 0.16342, 0.132152, 0.122821, 0.115005, 0.173301, 0.173301, 0.173301, 0.173301, 0.173301, 0.173301]"
c1ccc2nn(C3CCC(n4nnc5ccccc45)O3)nc2c1,"[-0.094768, -0.094768, -0.147658, 0.129128, -0.377978, 0.252076, 0.258809, -0.204568, -0.208082, 0.269347, 0.017223, -0.099743, -0.341729, 0.129128, -0.147658, -0.094768, -0.077474, -0.16983, 0.082571, -0.354215, -0.377978, 0.129128, -0.147658, 0.117363, 0.117363, 0.132032, 0.101645, 0.118671, 0.118671, 0.114329, 0.114329, 0.093095, 0.132032, 0.117363, 0.119054, 0.143492, 0.132032]"
CC(C)([NH3+])C1CCN(S(=O)(=O)c2cccs2)CC1,"[-0.429685, 0.354703, -0.429685, -0.511535, -0.066042, -0.176992, -0.005653, -0.313914, 1.163506, -0.638841, -0.638841, -0.238153, -0.074342, -0.110737, -0.142876, 0.164943, -0.005653, -0.176992, 0.133861, 0.133861, 0.133861, 0.133861, 0.133861, 0.133861, 0.397623, 0.397623, 0.397623, 0.07977, 0.098121, 0.098121, 0.078323, 0.078323, 0.157292, 0.149276, 0.18864, 0.078323, 0.078323, 0.098121, 0.098121]"
Cn1c(C[NH+]2CCCCC2)c(Br)c(=O)n(C)c1=O,"[-0.23006, -0.109928, 0.199074, -0.151529, -0.000481, -0.040527, -0.151325, -0.125272, -0.151325, -0.040527, -0.1962, -0.011801, 0.519982, -0.606839, -0.148801, -0.204751, 0.597848, -0.621222, 0.141662, 0.141662, 0.141662, 0.166747, 0.166747, 0.291669, 0.121254, 0.121254, 0.097355, 0.097355, 0.077582, 0.077582, 0.097355, 0.097355, 0.121254, 0.121254, 0.131311, 0.131311, 0.131311]"
COCC(C)NC(=O)CSc1c(C)c(C)cc(C)c1C,"[-0.136665, -0.26501, 0.002051, 0.173984, -0.39173, -0.440528, 0.624901, -0.708103, -0.297846, -0.127254, -0.054705, 0.064322, -0.367778, 0.094712, -0.363686, -0.22176, 0.094712, -0.363686, 0.064322, -0.367778, 0.092289, 0.092289, 0.092289, 0.068459, 0.068459, 0.07176, 0.11743, 0.11743, 0.11743, 0.34199, 0.150468, 0.150468, 0.116154, 0.116154, 0.116154, 0.116844, 0.116844, 0.116844, 0.108776, 0.116844, 0.116844, 0.116844, 0.116154, 0.116154, 0.116154]"
O=C1N(C)N=C(/C=C/c2cc3c(cc2)OCO3)CC1,"[-0.658505, 0.528219, 0.044535, -0.247119, -0.37803, 0.253213, -0.202065, -0.099153, 0.090117, -0.253997, 0.162041, 0.159061, -0.198406, -0.146093, -0.274651, 0.230031, -0.275592, -0.183802, -0.254936, 0.12374, 0.124983, 0.120038, 0.117764, 0.121491, 0.15284, 0.144433, 0.113184, 0.084158, 0.087819, 0.116993, 0.120152, 0.140343, 0.137192]"
Cc1nnc(S(=O)(=O)Cc2ccccc2Oc2ccccc2)s1,"[-0.405381, 0.272035, -0.285342, -0.16838, -0.05495, 1.144025, -0.631191, -0.631191, -0.345858, 0.019546, -0.120646, -0.11695, -0.063063, -0.208518, 0.212648, -0.251131, 0.262903, -0.221435, -0.069081, -0.135515, -0.069081, -0.221435, 0.138264, 0.163955, 0.163955, 0.163955, 0.184063, 0.184063, 0.122014, 0.114307, 0.117915, 0.141872, 0.133767, 0.10943, 0.107235, 0.10943, 0.133767]"
CCOC(=O)c1coc2cc(C[NH+](C)C)c([O-])c(Cl)c12,"[-0.36537, 0.126369, -0.307438, 0.632085, -0.623804, -0.207988, 0.074058, -0.16021, 0.154732, -0.23639, -0.082258, -0.057543, 0.078084, -0.235147, -0.250448, 0.283933, -0.779427, -0.041285, -0.135599, -0.055481, 0.118282, 0.118282, 0.118282, 0.070821, 0.070821, 0.149558, 0.15381, 0.112165, 0.112165, 0.321342, 0.1406, 0.1406, 0.1406, 0.1406, 0.1406, 0.1406]"
c1ccc2c(c1)nnn2COCn1nnc2ccccc12,"[-0.104933, -0.072103, -0.171973, 0.081294, 0.120515, -0.135331, -0.323293, -0.140979, 0.057088, 0.115934, -0.328388, 0.115404, 0.062416, -0.137018, -0.338127, 0.124643, -0.138932, -0.101632, -0.075559, -0.164539, 0.076922, 0.11815, 0.118605, 0.144436, 0.135018, 0.110176, 0.113188, 0.122902, 0.108807, 0.135351, 0.115111, 0.118939, 0.137909]"
CC(C)(C)c1nnc2sc(C3COc4ccccc4O3)nn12,"[-0.381436, 0.210593, -0.381436, -0.381436, 0.228423, -0.345026, -0.380098, 0.192166, 0.093721, 0.126809, 0.115888, -0.015813, -0.24587, 0.141218, -0.198922, -0.107989, -0.111429, -0.189516, 0.144126, -0.267792, -0.216474, 0.069789, 0.11749, 0.11749, 0.11749, 0.11749, 0.11749, 0.11749, 0.11749, 0.11749, 0.11749, 0.12873, 0.109011, 0.109011, 0.13934, 0.109737, 0.109737, 0.137533]"
FC(F)C(=O)/C=C1\N(C)c2c(cccc2)C1(C)C,"[-0.216036, 0.348298, -0.232834, 0.369185, -0.579808, -0.423744, 0.226366, -0.018804, -0.211738, 0.115219, -0.035428, -0.119543, -0.122774, -0.090273, -0.189637, 0.148918, -0.377751, -0.377094, 0.072517, 0.138035, 0.118753, 0.128056, 0.125713, 0.119342, 0.108009, 0.112505, 0.129585, 0.120734, 0.119892, 0.125774, 0.120674, 0.123253, 0.124635]"
Cc1ncccc1C[NH+]1CC(C)OCC1c1ccccc1,"[-0.413369, 0.289275, -0.458639, 0.111463, -0.14379, -0.074406, -0.032452, -0.087055, -0.026677, -0.130519, 0.22529, -0.394282, -0.339818, 0.000587, 0.021563, 0.032035, -0.143678, -0.087717, -0.091736, -0.087717, -0.143678, 0.13695, 0.13695, 0.13695, 0.095106, 0.132112, 0.131219, 0.134624, 0.134624, 0.296202, 0.137265, 0.137265, 0.064305, 0.127148, 0.127148, 0.127148, 0.097954, 0.097954, 0.135833, 0.128784, 0.111131, 0.10873, 0.111131, 0.128784]"
CCOC(=O)C1C=c2c(=O)n(C)c(=O)n(C)c2=NC1=O,"[-0.364888, 0.12437, -0.277425, 0.638533, -0.579847, -0.271668, 0.083461, -0.197022, 0.538156, -0.559128, -0.176229, -0.210655, 0.605223, -0.566289, -0.116705, -0.213841, 0.418561, -0.578551, 0.620971, -0.609573, 0.120831, 0.120831, 0.120831, 0.077142, 0.077142, 0.218119, 0.161353, 0.131975, 0.131975, 0.131975, 0.133457, 0.133457, 0.133457]"
CCOC(=O)Nc1nc2ccccc2n1C[NH+]1CCOCC1,"[-0.363429, 0.126702, -0.314849, 0.774554, -0.665588, -0.51751, 0.482981, -0.58349, 0.165287, -0.165295, -0.111842, -0.099725, -0.182771, 0.089127, -0.146341, 0.038913, -0.018899, -0.089798, 0.055068, -0.322213, 0.055068, -0.089798, 0.11959, 0.11959, 0.11959, 0.075761, 0.075761, 0.389551, 0.128453, 0.110107, 0.110741, 0.141097, 0.156663, 0.156663, 0.32701, 0.133699, 0.133699, 0.079618, 0.079618, 0.079618, 0.079618, 0.133699, 0.133699]"
O=C(CC[NH+]1CCOCC1)C(O)C1CCCCC1,"[-0.502694, 0.485369, -0.303303, -0.022655, -0.00342, -0.090321, 0.034998, -0.338677, 0.034998, -0.090321, 0.097642, -0.598842, -0.031687, -0.15329, -0.116097, -0.125511, -0.116097, -0.15329, 0.148369, 0.148369, 0.112209, 0.112209, 0.333689, 0.134709, 0.134709, 0.090259, 0.090259, 0.090259, 0.090259, 0.134709, 0.134709, 0.076661, 0.438262, 0.062478, 0.068357, 0.068357, 0.064205, 0.064205, 0.06542, 0.06542, 0.064205, 0.064205, 0.068357, 0.068357]"
Cc1ccc(C)c(-c2ccc(C(C)(C)[NH3+])c(=O)[nH]2)c1,"[-0.372305, 0.156896, -0.157989, -0.15453, 0.119369, -0.375591, -0.040035, 0.253279, -0.251647, -0.051074, -0.17773, 0.38805, -0.430134, -0.430134, -0.518392, 0.537941, -0.687752, -0.348089, -0.193938, 0.118406, 0.118406, 0.118406, 0.112764, 0.109317, 0.120484, 0.120484, 0.120484, 0.142073, 0.153522, 0.134162, 0.134162, 0.134162, 0.134162, 0.134162, 0.134162, 0.403028, 0.403028, 0.403028, 0.369636, 0.115764]"
Nc1cccc(C(Cc2cccs2)C(=O)N2CCCCC2)c1,"[-0.722043, 0.300074, -0.244532, -0.083273, -0.21802, 0.102329, -0.125064, -0.167913, 0.044575, -0.190482, -0.122576, -0.212739, 0.040276, 0.495479, -0.672018, -0.147775, -0.017841, -0.145946, -0.119847, -0.145946, -0.017841, -0.282073, 0.346404, 0.346404, 0.125752, 0.10735, 0.110856, 0.085389, 0.106256, 0.106256, 0.134773, 0.127332, 0.159076, 0.075537, 0.075537, 0.083287, 0.083287, 0.069668, 0.069668, 0.083287, 0.083287, 0.075537, 0.075537, 0.122715]"
Cc1cncc2cccc(N3CCCC3C(=O)[O-])c12,"[-0.371545, 0.104803, -0.004177, -0.434905, 0.067504, 0.029933, -0.151552, -0.079656, -0.167299, 0.139837, -0.206892, -0.020738, -0.1493, -0.16182, -0.02045, 0.698523, -0.803241, -0.857924, -0.032856, 0.115264, 0.115264, 0.115264, 0.095921, 0.094049, 0.118874, 0.11621, 0.12662, 0.06814, 0.06814, 0.078959, 0.078959, 0.079395, 0.079395, 0.071298]"
O=C(N1NC(C#N)(C#N)C(C#N)=C1N)c1ccccc1,"[-0.543209, 0.503819, -0.081058, -0.31911, 0.219787, 0.260158, -0.387382, 0.265549, -0.407695, -0.326796, 0.35492, -0.568553, 0.419407, -0.584046, -0.048549, -0.10496, -0.090854, -0.078281, -0.092549, -0.10678, 0.329272, 0.404579, 0.384778, 0.121166, 0.118282, 0.114928, 0.11843, 0.124746]"
CC1(C)NC(=O)N(CN2C(=O)NC(C)(C)C2=O)C1=O,"[-0.404068, 0.260999, -0.404068, -0.484826, 0.665545, -0.681399, -0.285996, 0.124597, -0.285996, 0.665545, -0.681399, -0.484826, 0.260999, -0.404068, -0.404068, 0.484642, -0.530099, 0.484642, -0.530099, 0.133371, 0.133371, 0.133371, 0.133371, 0.133371, 0.133371, 0.393872, 0.122872, 0.122872, 0.393872, 0.133371, 0.133371, 0.133371, 0.133371, 0.133371, 0.133371]"
Cc1noc(-c2ccc(Br)s2)c1N,"[-0.374451, 0.201811, -0.365155, -0.071223, 0.055312, -0.024695, -0.145392, -0.16141, -0.003332, -0.058547, 0.069547, 0.095214, -0.654395, 0.143245, 0.143245, 0.143245, 0.14315, 0.160569, 0.351631, 0.351631]"
Oc1c(O)cc2c(c1)[C@@H](c1ccccc1)[C@H]([NH3+])CC2,"[-0.540524, 0.202819, 0.202127, -0.53678, -0.293598, 0.047346, 0.012423, -0.267622, -0.114795, 0.067488, -0.154759, -0.093241, -0.111102, -0.091292, -0.147309, 0.180456, -0.468892, -0.189254, -0.148672, 0.444456, 0.46414, 0.143418, 0.126526, 0.09604, 0.113076, 0.105901, 0.107017, 0.107861, 0.110754, 0.081629, 0.382436, 0.393388, 0.401665, 0.095623, 0.096199, 0.092333, 0.082719]"
Cc1ccc(C(C)n2ncc(Br)c2N)s1,"[-0.361106, 0.096449, -0.203153, -0.155317, -0.038615, 0.133916, -0.368612, 0.033446, -0.397744, -0.04621, -0.151195, -0.084882, 0.281154, -0.681237, -0.015628, 0.127269, 0.127269, 0.127269, 0.132864, 0.12413, 0.096801, 0.121486, 0.121486, 0.121486, 0.143889, 0.357393, 0.357393]"
COc1ccc(C2(C)C[NH2+]CC(C)O2)cc1OC,"[-0.137136, -0.196085, 0.142441, -0.220738, -0.144204, 0.00847, 0.300078, -0.43498, -0.102043, -0.17229, -0.088346, 0.235057, -0.411305, -0.354, -0.256746, 0.155934, -0.243942, -0.125194, 0.101631, 0.101631, 0.101631, 0.12986, 0.108157, 0.129563, 0.129563, 0.129563, 0.122732, 0.122732, 0.377024, 0.377024, 0.123111, 0.123111, 0.054815, 0.124394, 0.124394, 0.124394, 0.134802, 0.101631, 0.101631, 0.101631]"
Cn1c(=O)c2sc3c(c2n(Cc2ccccc2F)c1=O)CCCC3,"[-0.204445, -0.159631, 0.527128, -0.637129, -0.267383, 0.062404, 0.038137, -0.031105, 0.148803, -0.13614, -0.059533, -0.042689, -0.123922, -0.108898, -0.072383, -0.228311, 0.241961, -0.152634, 0.59136, -0.64093, -0.15193, -0.120337, -0.115285, -0.157666, 0.125838, 0.125838, 0.125838, 0.117832, 0.117832, 0.112417, 0.11068, 0.115224, 0.148312, 0.089842, 0.089842, 0.07815, 0.07815, 0.079338, 0.079338, 0.103043, 0.103043]"
COc1cc2c(cc1OC)-c1c(c(C(=O)NCC[NH+](C)C)nn1C)C2,"[-0.133503, -0.209721, 0.16589, -0.27593, 0.098433, -0.011448, -0.227414, 0.134792, -0.284907, -0.126744, 0.02551, -0.045033, -0.023841, 0.542268, -0.656319, -0.38308, 0.004053, -0.077315, 0.079229, -0.249225, -0.249225, -0.416294, 0.222816, -0.254184, -0.191851, 0.104752, 0.104752, 0.104752, 0.147948, 0.141064, 0.104752, 0.104752, 0.104752, 0.335424, 0.093856, 0.093856, 0.118705, 0.118705, 0.337137, 0.145741, 0.145741, 0.145741, 0.145741, 0.145741, 0.145741, 0.135593, 0.135593, 0.135593, 0.123306, 0.123306]"
Cc1cccc(C)c1C([NH3+])c1nnc(C(C)(C)CO)o1,"[-0.391271, 0.132026, -0.168027, -0.07132, -0.168027, 0.132026, -0.391271, -0.114493, 0.094198, -0.448893, 0.321398, -0.330453, -0.352368, 0.345806, 0.104827, -0.386603, -0.386603, 0.077439, -0.605184, -0.195911, 0.130491, 0.130491, 0.130491, 0.113036, 0.110907, 0.113036, 0.130491, 0.130491, 0.130491, 0.149644, 0.401531, 0.401531, 0.401531, 0.12751, 0.12751, 0.12751, 0.12751, 0.12751, 0.12751, 0.064281, 0.064281, 0.434919]"
CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,"[-0.416187, 0.409857, -0.416187, -0.416187, -0.444663, 0.545025, -0.596223, -0.086318, 0.147588, -0.227391, -0.196774, 0.018436, -0.161452, -0.167447, 0.491732, -0.58371, 0.037205, -0.200576, 0.257134, -0.220659, -0.141413, 0.100467, -0.253078, -0.253078, 0.120699, 0.120699, 0.120699, 0.120699, 0.120699, 0.120699, 0.120699, 0.120699, 0.120699, 0.294202, 0.133063, 0.153608, 0.153562, 0.131796, 0.234251, 0.095521, 0.122901, 0.122901, 0.122901, 0.122901]"
Fc1nc(OCC2CCCCC2)c2nc[nH]c2n1,"[-0.172331, 0.644725, -0.634835, 0.439797, -0.232013, 0.033426, -0.000273, -0.154479, -0.123902, -0.125655, -0.122331, -0.155882, -0.064028, -0.462655, 0.204585, -0.298732, 0.373579, -0.602016, 0.078697, 0.075936, 0.064792, 0.067219, 0.074352, 0.067837, 0.066344, 0.066838, 0.063902, 0.064956, 0.06722, 0.07457, 0.073158, 0.150271, 0.396928]"
c1ccc(SCc2cccc(CSc3ccccn3)n2)nc1,"[-0.162532, -0.027083, -0.191078, 0.221134, -0.113282, -0.211902, 0.282023, -0.189798, -0.01058, -0.19282, 0.281595, -0.209729, -0.107969, 0.220032, -0.189569, -0.02117, -0.170246, 0.103973, -0.395401, -0.468706, -0.399821, 0.099908, 0.122464, 0.126167, 0.145192, 0.129204, 0.112728, 0.135094, 0.120007, 0.138056, 0.119941, 0.124752, 0.140996, 0.123777, 0.125847, 0.092754, 0.096042]"
COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OC)cc2O)cc1,"[-0.127745, -0.259863, 0.259332, -0.231367, -0.106805, 0.059116, -0.176531, 0.362138, -0.406937, -0.606468, 0.621088, -0.709706, -0.602971, 0.283444, -0.146771, -0.073748, -0.286121, 0.294178, -0.246987, -0.126264, -0.380203, 0.333748, -0.523152, -0.106805, -0.231367, 0.105349, 0.105349, 0.105349, 0.127094, 0.110241, 0.134433, 0.134433, 0.134433, 0.379945, 0.379945, 0.118099, 0.128257, 0.105349, 0.105349, 0.105349, 0.162196, 0.458267, 0.110241, 0.127094]"
NC(=O)C1(CCCc2cnccn2)CC[NH+](Cc2ccccn2)CC1,"[-0.676755, 0.611582, -0.702223, 0.020276, -0.181694, -0.121344, -0.19976, 0.245231, 0.016642, -0.344824, 0.045295, 0.067538, -0.397752, -0.199646, -0.028474, -0.003838, -0.13056, 0.233714, -0.187823, -0.026663, -0.148207, 0.104608, -0.404893, -0.028474, -0.199646, 0.381263, 0.381263, 0.096419, 0.096419, 0.074566, 0.074566, 0.101449, 0.101449, 0.117718, 0.109679, 0.109659, 0.10801, 0.10801, 0.115554, 0.115554, 0.319483, 0.143149, 0.143149, 0.144301, 0.125126, 0.129275, 0.094499, 0.115554, 0.115554, 0.10801, 0.10801]"
COc1cc(OC)c(-c2cnnc(N)c2C(N)=O)c(OC)c1,"[-0.127266, -0.234645, 0.329357, -0.409562, 0.270083, -0.213812, -0.125792, -0.241054, 0.126432, -0.034925, -0.232997, -0.383164, 0.431155, -0.64689, -0.221849, 0.648268, -0.65213, -0.685065, 0.270083, -0.213812, -0.125792, -0.409562, 0.108938, 0.108938, 0.108938, 0.14689, 0.109677, 0.109677, 0.109677, 0.120875, 0.379395, 0.379395, 0.36231, 0.36231, 0.109677, 0.109677, 0.109677, 0.14689]"
O=C(NC(O)C(Cl)(Cl)Cl)N1CCOCC1,"[-0.687348, 0.653707, -0.501226, 0.308607, -0.592679, 0.225185, -0.115399, -0.115399, -0.115399, -0.243247, -0.065619, 0.04077, -0.350022, 0.04077, -0.065619, 0.344148, 0.099723, 0.450216, 0.094868, 0.094868, 0.07734, 0.07734, 0.07734, 0.07734, 0.094868, 0.094868]"
Brc1[n+](CC(=O)c2ccc(Cl)cc2)cccc1,"[0.008531, 0.187566, 0.078935, -0.224692, 0.446873, -0.511862, -0.063496, -0.052321, -0.164679, 0.179566, -0.124122, -0.157871, -0.066625, 0.060466, -0.12349, 0.033396, -0.156596, 0.210829, 0.162804, 0.120476, 0.15186, 0.145338, 0.143323, 0.191904, 0.170627, 0.165337, 0.187924]"
Cc1nc2c(C)c(Cl)ccc2c(N(C)C)c1C#N,"[-0.419458, 0.332283, -0.418555, 0.184206, 0.039534, -0.354886, 0.105971, -0.109501, -0.149058, -0.097814, -0.050365, 0.183751, -0.151646, -0.223988, -0.223988, -0.148735, 0.354294, -0.534726, 0.142183, 0.142183, 0.142183, 0.119689, 0.119689, 0.119689, 0.141644, 0.126827, 0.104766, 0.104766, 0.104766, 0.104766, 0.104766, 0.104766]"
S1(=O)(=O)NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1,"[1.370713, -0.589726, -0.570691, -0.588164, 0.591837, -0.648328, -0.136997, -0.467007, 0.144235, -0.121038, 0.227292, -0.33747, 0.097905, 0.056049, -0.618029, 0.139679, -0.596952, 0.135765, -0.601474, 0.297906, -0.518796, 0.438283, 0.133025, 0.09669, 0.06802, 0.081397, 0.073538, 0.437449, 0.065197, 0.45033, 0.067614, 0.416741, 0.405005]"
Cc1cccnc1-n1c(C)nc2ccccc2c1=O,"[-0.365423, 0.069512, -0.085101, -0.13535, 0.106085, -0.427121, 0.265689, -0.249708, 0.468742, -0.437651, -0.543415, 0.25152, -0.172724, -0.051041, -0.100929, -0.074871, -0.142094, 0.530207, -0.606409, 0.130379, 0.130379, 0.130379, 0.134451, 0.134306, 0.098683, 0.152725, 0.152725, 0.152725, 0.127817, 0.121118, 0.118122, 0.116273]"
C[NH+]1CCC(C(=O)[O-])(c2coc(Br)c2)CC1,"[-0.248139, 0.034073, -0.038359, -0.193783, -0.003472, 0.683116, -0.802579, -0.814189, -0.001444, -0.024338, -0.158942, 0.194753, -0.074781, -0.289652, -0.195814, -0.037457, 0.140733, 0.148764, 0.139065, 0.336562, 0.118875, 0.111817, 0.110423, 0.107931, 0.14376, 0.174216, 0.109483, 0.109504, 0.101389, 0.118486]"
COc1ccc(Cl)cc1-n1ccc(C(C)=O)n1,"[-0.137818, -0.185359, 0.191136, -0.19949, -0.133604, 0.141234, -0.139586, -0.213505, 0.057743, 0.17391, -0.052077, -0.227262, 0.038483, 0.537885, -0.470517, -0.592547, -0.332591, 0.113575, 0.113575, 0.113575, 0.143172, 0.139748, 0.134761, 0.143995, 0.162701, 0.159621, 0.159621, 0.159621]"
Clc1c(C)ccc(N2C(SCC)=NCC2=O)c1,"[-0.120474, 0.10545, 0.106873, -0.373326, -0.126799, -0.169145, 0.189159, -0.217302, 0.297643, -0.05931, -0.069995, -0.317904, -0.507759, -0.135984, 0.571711, -0.592697, -0.236001, 0.125532, 0.125532, 0.125532, 0.129427, 0.126887, 0.100749, 0.100749, 0.11834, 0.11834, 0.11834, 0.155068, 0.155068, 0.156292]"
CCn1c(=O)c(Cl)c2n(CC)c3ccccc3n2c1=O,"[-0.353518, 0.045399, -0.223146, 0.492634, -0.645975, -0.21587, -0.050438, 0.253515, -0.067274, 0.024141, -0.358833, 0.092821, -0.174735, -0.090308, -0.10232, -0.16269, 0.117525, -0.175666, 0.61846, -0.608902, 0.117567, 0.117567, 0.117567, 0.0889, 0.0889, 0.095848, 0.095848, 0.117526, 0.117526, 0.117526, 0.141098, 0.117888, 0.118634, 0.132786]"
Cc1nc(-c2cc(C(=O)NC(C)(C(=O)[O-])C(C)C)co2)cs1,"[-0.400983, 0.282664, -0.454352, 0.144586, 0.161259, -0.244776, -0.114931, 0.607213, -0.731198, -0.415696, 0.149574, -0.395124, 0.660126, -0.775603, -0.794505, 0.064333, -0.359785, -0.354881, 0.018307, -0.14292, -0.26058, 0.05306, 0.148632, 0.148693, 0.147878, 0.168468, 0.303941, 0.113049, 0.122459, 0.126491, 0.042857, 0.103994, 0.10447, 0.112943, 0.105596, 0.104738, 0.105814, 0.152485, 0.191705]"
O=C1N=C(Cl)N=C2C1=NCN2C1OC(CO)C(O)C1O,"[-0.578759, 0.595347, -0.630874, 0.539533, -0.077323, -0.558938, 0.365848, 0.055115, -0.258068, 0.027446, -0.08698, 0.227284, -0.373642, 0.127523, 0.08525, -0.646927, 0.127523, -0.583621, 0.112427, -0.605207, 0.180993, 0.180993, 0.088712, 0.070827, 0.061732, 0.061732, 0.442911, 0.070827, 0.444871, 0.101118, 0.432331]"
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,"[-0.630206, 0.606822, -0.321434, 0.203156, -0.231034, 0.035498, -0.360067, 0.48571, -0.660531, -0.380854, 0.366746, -0.428688, -0.305549, 0.20469, -0.302293, 0.599159, -0.602627, 0.052461, -0.306007, -0.364129, -0.137727, -0.029793, -0.235837, -0.205332, -0.239894, 0.076705, 0.121017, 0.118306, 0.117655, 0.118248, 0.441326, 0.125068, 0.128575, 0.123444, 0.11329, 0.11369, 0.063391, 0.150565, 0.151871, 0.131312, 0.122383, 0.128107, 0.108095, 0.163214, 0.150084, 0.107775, 0.09372, 0.103177, 0.116744]"
CN(CC1OC2CCCCC2c2sccc21)S(C)(=O)=O,"[-0.20366, -0.278195, -0.068644, 0.167898, -0.364219, 0.17727, -0.191223, -0.118619, -0.125564, -0.150736, -0.05654, -0.039824, 0.039176, -0.198059, -0.153377, -0.048797, 1.271059, -0.559469, -0.675142, -0.675142, 0.112564, 0.112564, 0.112564, 0.093334, 0.093334, 0.055926, 0.044877, 0.085483, 0.085483, 0.07178, 0.07178, 0.072271, 0.072271, 0.078743, 0.078743, 0.081575, 0.161803, 0.127679, 0.21301, 0.21301, 0.21301]"
S1c2c(N3CCCC3)c(F)cc3c2n(cc(C([O-])=O)c3=O)CC1C,"[-0.125731, -0.057167, 0.026835, -0.187419, -0.018304, -0.137493, -0.139027, -0.015904, 0.215249, -0.120114, -0.235452, -0.071742, 0.106326, 0.009372, 0.038472, -0.269828, 0.731218, -0.820924, -0.823774, 0.411309, -0.660177, -0.079582, 0.053672, -0.353201, 0.074421, 0.053111, 0.071795, 0.074258, 0.076466, 0.070847, 0.054466, 0.074991, 0.142705, 0.149763, 0.100455, 0.121922, 0.089844, 0.117831, 0.125833, 0.124678]"
N#C[C@H](C(=O)C(=NN)[C@@H](C#N)c1ccccc1)c1ccccc1,"[-0.523951, 0.372136, -0.177471, 0.41976, -0.512129, -0.0281, -0.084155, -0.389499, -0.094233, 0.345893, -0.514707, 0.074086, -0.157079, -0.080976, -0.106483, -0.079117, -0.136488, 0.074401, -0.138016, -0.08141, -0.09089, -0.076932, -0.146907, 0.175088, 0.307214, 0.369236, 0.172992, 0.114024, 0.111365, 0.112088, 0.104049, 0.087748, 0.120635, 0.113179, 0.110963, 0.113095, 0.120588]"
O=c1[nH]cnc2c1[nH]cc2C[NH2+][C@@H]([C@H](O)CO)CO,"[-0.698282, 0.52066, -0.351941, 0.257199, -0.468437, 0.139222, -0.068304, -0.205044, -0.012956, -0.111466, -0.021439, -0.224394, 0.047361, 0.172781, -0.624517, 0.058368, -0.630305, 0.05777, -0.576784, 0.386292, 0.117865, 0.367875, 0.160036, 0.130419, 0.125463, 0.353187, 0.323247, 0.110224, 0.054354, 0.431765, 0.062431, 0.070538, 0.442919, 0.06466, 0.094512, 0.44472]"
Cc1cc(C2C([NH3+])CCN2C(=O)OC(C)(C)C)sn1,"[-0.398127, 0.361711, -0.281442, 0.009586, 0.039325, 0.187389, -0.461039, -0.209611, -0.000892, -0.258782, 0.700055, -0.658593, -0.350921, 0.457218, -0.432399, -0.432399, -0.432399, 0.152823, -0.523014, 0.138654, 0.138654, 0.138654, 0.172601, 0.120272, 0.100444, 0.397656, 0.397656, 0.397656, 0.113019, 0.113019, 0.083259, 0.083259, 0.1263, 0.1263, 0.1263, 0.1263, 0.1263, 0.1263, 0.1263, 0.1263, 0.1263]"
C=C[C@@H](CO)n1ncnc1C(O)(c1ccccc1)c1ccccc1,"[-0.283908, -0.093637, 0.03947, 0.077932, -0.601438, 0.103077, -0.38402, 0.163016, -0.512951, 0.202315, 0.219016, -0.563251, 0.011392, -0.130225, -0.088033, -0.099532, -0.088033, -0.130225, 0.011392, -0.130225, -0.088033, -0.099532, -0.088033, -0.130225, 0.136015, 0.136015, 0.10415, 0.086832, 0.069899, 0.069899, 0.419385, 0.14338, 0.421856, 0.11262, 0.10757, 0.107751, 0.10757, 0.11262, 0.11262, 0.10757, 0.107751, 0.10757, 0.11262]"
Cl[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1c2nc(F)nc(N)c2nc1,"[-0.15751, -0.044202, 0.166897, -0.592677, 0.094524, 0.072203, -0.636254, -0.335919, 0.262381, -0.122324, 0.29077, -0.606961, 0.635633, -0.179797, -0.654481, 0.48223, -0.623422, -0.059853, -0.47242, 0.148476, 0.136304, 0.084551, 0.434004, 0.060641, 0.064965, 0.064965, 0.455315, 0.097385, 0.394141, 0.394141, 0.146294]"
NC(=[NH2+])NCC1(Sc2ccccc2)CCCC1,"[-0.691481, 0.671986, -0.704949, -0.453715, -0.039563, 0.139816, -0.222996, 0.080451, -0.127955, -0.091052, -0.090335, -0.091052, -0.127955, -0.182756, -0.111968, -0.111968, -0.182756, 0.410286, 0.410286, 0.410307, 0.410307, 0.342672, 0.102236, 0.102236, 0.107604, 0.110854, 0.106042, 0.110854, 0.107604, 0.085061, 0.085061, 0.066679, 0.066679, 0.066679, 0.066679, 0.085061, 0.085061]"
CC[NH+](CC)CCC12CC(C)OC1=Nc1ccccc1NC2=O,"[-0.360368, 0.011735, -0.014262, 0.011735, -0.360368, -0.05221, -0.199366, -0.041784, -0.240529, 0.281341, -0.407993, -0.30365, 0.422353, -0.551878, 0.159175, -0.163335, -0.102833, -0.09493, -0.178951, 0.140672, -0.387731, 0.547164, -0.629042, 0.125829, 0.125829, 0.125829, 0.109001, 0.109001, 0.325217, 0.109001, 0.109001, 0.125829, 0.125829, 0.125829, 0.118093, 0.118093, 0.116773, 0.116773, 0.118244, 0.118244, 0.057957, 0.127502, 0.127502, 0.127502, 0.121425, 0.11261, 0.10986, 0.138876, 0.369409]"
COC(=O)C1CC(Oc2ccccc2I)C[NH2+]1,"[-0.133837, -0.231652, 0.578885, -0.56694, 0.020184, -0.248224, 0.192101, -0.323621, 0.215995, -0.119546, -0.091031, -0.092843, -0.091031, -0.119546, -0.065241, -0.064129, -0.197086, 0.119312, 0.119312, 0.119312, 0.162351, 0.125421, 0.125421, 0.079835, 0.147446, 0.12072, 0.116343, 0.12072, 0.120097, 0.120097, 0.370586, 0.370586]"
C[NH+]1CCCCC1CCn1nnc(-c2ccc(C(N)=O)cc2)n1,"[-0.250322, 0.006068, -0.037768, -0.147631, -0.129053, -0.182488, 0.121267, -0.219833, -0.06391, 0.290863, -0.128832, -0.337588, 0.274603, 0.02248, -0.102689, -0.105631, -0.036374, 0.625603, -0.681646, -0.729851, -0.105631, -0.102689, -0.370647, 0.147492, 0.147492, 0.147492, 0.336447, 0.112662, 0.112662, 0.08973, 0.08973, 0.086754, 0.086754, 0.096276, 0.096276, 0.099077, 0.10187, 0.10187, 0.126973, 0.126973, 0.120734, 0.12823, 0.39362, 0.39362, 0.12823, 0.120734]"
O=C([O-])C1(c2ccccc2)CC[NH+](Cc2ccccc2)C1,"[-0.792209, 0.686353, -0.809844, -0.036913, 0.066987, -0.153276, -0.09102, -0.11052, -0.09102, -0.153276, -0.170716, -0.025804, 0.004153, -0.09976, 0.066956, -0.150566, -0.093887, -0.094819, -0.093887, -0.150566, -0.09163, 0.114945, 0.105641, 0.106607, 0.105641, 0.114945, 0.100111, 0.100111, 0.113923, 0.113923, 0.296786, 0.137233, 0.137233, 0.124707, 0.110043, 0.106607, 0.110043, 0.124707, 0.131029, 0.131029]"
COC(=O)c1c(I)c(N)nn1C,"[-0.130964, -0.22633, 0.590757, -0.594848, -0.072765, -0.194589, -0.015198, 0.36405, -0.709327, -0.46321, 0.236393, -0.261236, 0.117462, 0.117462, 0.117462, 0.364194, 0.364194, 0.132164, 0.132164, 0.132164]"
Brc1cc2c(cc1)[C@]1(CC=C(C)C)[C@H](N2)[N@H+](C)CC1,"[-0.159, 0.127563, -0.265531, 0.213822, -0.064726, -0.084175, -0.19437, 0.072692, -0.163101, -0.224007, 0.193433, -0.373536, -0.385228, 0.188205, -0.408946, -0.017739, -0.228277, -0.032663, -0.201071, 0.148456, 0.115634, 0.123691, 0.092466, 0.088952, 0.094471, 0.106986, 0.118445, 0.11933, 0.117146, 0.116852, 0.113378, 0.115871, 0.351894, 0.347719, 0.134054, 0.12957, 0.136919, 0.114107, 0.113101, 0.094192, 0.113421]"
S1c2c(cc(O)cc2)[C@H]2OCC[N@@H+](CCC)[C@@H]2C1,"[-0.102105, -0.015601, 0.021009, -0.264823, 0.330213, -0.578287, -0.241756, -0.11084, 0.122653, -0.331567, 0.036062, -0.089464, -0.038249, -0.049271, -0.101517, -0.321159, 0.050644, -0.204124, 0.132318, 0.47554, 0.146923, 0.121532, 0.074848, 0.103347, 0.07723, 0.137926, 0.139427, 0.330429, 0.117922, 0.118742, 0.082166, 0.088134, 0.104819, 0.107719, 0.105785, 0.127974, 0.134063, 0.161339]"
CC(C)Cn1c(NC2=NCCC2)cc(=O)n(C)c1=O,"[-0.367515, 0.101266, -0.367515, -0.067841, -0.198048, 0.407375, -0.395829, 0.437073, -0.502024, 0.021326, -0.132732, -0.233652, -0.491673, 0.565883, -0.672265, -0.17108, -0.202987, 0.602755, -0.639336, 0.110662, 0.110662, 0.110662, 0.055262, 0.110662, 0.110662, 0.110662, 0.109266, 0.109266, 0.314854, 0.070822, 0.070822, 0.080658, 0.080658, 0.115773, 0.115773, 0.151516, 0.122726, 0.122726, 0.122726]"
Nc1ccc(Cl)c2c(N3CCCC3C(=O)[O-])nccc12,"[-0.691575, 0.255578, -0.215722, -0.149085, 0.091402, -0.154883, -0.096127, 0.324029, -0.244484, -0.017359, -0.140653, -0.154687, -0.013702, 0.688449, -0.785873, -0.865194, -0.415239, 0.068511, -0.201582, 0.010025, 0.356299, 0.356299, 0.134792, 0.128583, 0.066862, 0.066862, 0.07702, 0.07702, 0.071653, 0.071653, 0.071403, 0.088497, 0.141229]"
CN(C)c1ncccc1CNC(=O)Cc1ccccc1F,"[-0.22051, -0.173936, -0.22051, 0.289241, -0.44816, 0.101034, -0.161187, -0.0751, -0.040221, -0.004644, -0.41003, 0.609145, -0.716189, -0.299671, 0.004101, -0.132559, -0.124459, -0.068999, -0.23878, 0.241236, -0.152961, 0.101726, 0.101726, 0.101726, 0.101726, 0.101726, 0.101726, 0.089356, 0.123347, 0.130261, 0.082181, 0.082181, 0.344905, 0.147008, 0.147008, 0.119709, 0.110023, 0.109769, 0.147053]"
COc1c2c(c(OC)c3c1OCO3)C(c1ccccc1)=NC(C)C2,"[-0.129032, -0.209477, 0.086414, 0.002974, -0.156513, 0.130974, -0.168877, -0.126916, 0.029763, 0.06802, -0.238713, 0.228771, -0.247328, 0.255516, 0.028044, -0.14049, -0.091847, -0.108996, -0.091847, -0.14049, -0.517069, 0.223222, -0.387616, -0.208455, 0.103744, 0.103744, 0.103744, 0.10222, 0.10222, 0.10222, 0.084987, 0.084987, 0.111274, 0.106002, 0.104101, 0.106002, 0.111274, 0.054014, 0.112058, 0.112058, 0.112058, 0.096632, 0.096632]"
CC1CC(C)CN(C(=O)CSc2ccccc2S(C)(=O)=O)C1,"[-0.359256, 0.058425, -0.204113, 0.057799, -0.361303, -0.073096, -0.150124, 0.532437, -0.695308, -0.295995, -0.049359, 0.062596, -0.134246, -0.039057, -0.084862, -0.067238, -0.171152, 1.207635, -0.550372, -0.669621, -0.677941, -0.056041, 0.106542, 0.106542, 0.106542, 0.041105, 0.084175, 0.084175, 0.041105, 0.106542, 0.106542, 0.106542, 0.089549, 0.089549, 0.166532, 0.166532, 0.149181, 0.12687, 0.125874, 0.132113, 0.201695, 0.201695, 0.201695, 0.089549, 0.089549]"
O=C(O[C@@H]1[C@@H]2[N@H+](CC=C2CO)CC1)[C@](O)(c1ccccc1)CC,"[-0.542393, 0.531872, -0.281991, 0.159925, 0.02557, -0.025214, -0.029137, -0.197577, 0.021872, 0.100942, -0.618836, -0.04017, -0.208324, 0.185165, -0.590959, 0.014813, -0.128777, -0.093834, -0.10159, -0.091699, -0.136593, -0.148288, -0.312776, 0.094592, 0.133709, 0.341861, 0.129104, 0.133127, 0.138982, 0.074032, 0.072989, 0.438445, 0.12589, 0.122348, 0.125568, 0.110619, 0.426821, 0.113657, 0.109547, 0.105204, 0.109938, 0.107055, 0.091004, 0.092358, 0.101022, 0.109663, 0.100465]"
Cc1cn2cccc(OC(=O)Nc3ccccc3)c2n1,"[-0.380873, 0.270881, -0.226663, 0.082824, -0.033392, -0.140234, -0.206142, 0.191918, -0.301013, 0.748889, -0.601375, -0.451437, 0.251357, -0.20519, -0.080567, -0.128714, -0.080567, -0.20519, 0.190859, -0.620189, 0.129095, 0.129095, 0.129095, 0.16537, 0.145402, 0.136101, 0.143967, 0.368288, 0.125407, 0.109714, 0.108169, 0.109714, 0.125407]"
O=C([C@@H]1C[N@H+]2CC[C@@H]1CC2)[C@@]12C[C@H]3C[C@@H](C1)[C@H](C3)C2,"[-0.520168, 0.44459, -0.149538, -0.051548, 0.03568, -0.03525, -0.181767, 0.020051, -0.181767, -0.03525, 0.033902, -0.195188, 0.042543, -0.199376, 0.009038, -0.211945, 0.009038, -0.199376, -0.211945, 0.100524, 0.114048, 0.114048, 0.344942, 0.107676, 0.107676, 0.09834, 0.09834, 0.075902, 0.09834, 0.09834, 0.107676, 0.107676, 0.088921, 0.088921, 0.056093, 0.078562, 0.078562, 0.056885, 0.085698, 0.085698, 0.056885, 0.078562, 0.078562, 0.085698, 0.085698]"
CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2cn[nH]c2)c(F)c1Cl,"[-0.50754, 0.680468, -0.593624, -0.414963, 0.28344, -0.32714, 0.351544, -0.129618, -0.363738, 1.270857, -0.638351, -0.638351, -0.533187, 0.152654, -0.126266, -0.382595, -0.067049, -0.122063, 0.295172, -0.120528, -0.09432, -0.045185, 0.168338, 0.168338, 0.168338, 0.340883, 0.180286, 0.380044, 0.13812, 0.363488, 0.162551]"
CCC(C)Oc1ccccc1-c1cnnc(Cl)c1C(N)=O,"[-0.32206, -0.156025, 0.270188, -0.412487, -0.34094, 0.245063, -0.210521, -0.063859, -0.12059, -0.115225, -0.069596, 0.107976, 0.036943, -0.209815, -0.283142, 0.25343, -0.07376, -0.12685, 0.623821, -0.67625, -0.657873, 0.102696, 0.102696, 0.102696, 0.082607, 0.082607, 0.043751, 0.119674, 0.119674, 0.119674, 0.130632, 0.114299, 0.114191, 0.124038, 0.136685, 0.402825, 0.402825]"
Cc1noc(C(C)[NH2+]CC2CCCC2)c1C(=O)[O-],"[-0.38753, 0.303765, -0.361117, -0.058672, 0.182855, 0.135206, -0.396204, -0.204612, -0.058715, 0.015836, -0.163333, -0.109533, -0.112301, -0.166555, -0.272868, 0.73337, -0.806492, -0.795739, 0.143792, 0.143792, 0.143792, 0.115423, 0.141609, 0.141609, 0.141609, 0.348617, 0.348617, 0.105319, 0.105319, 0.075685, 0.079048, 0.079048, 0.062817, 0.062817, 0.062817, 0.062817, 0.079048, 0.079048]"
COC(=O)c1cc(C(C)=O)c(=O)[nH]c1C(=O)OC,"[-0.12777, -0.247552, 0.625328, -0.586596, -0.151897, 0.005098, -0.19967, 0.575238, -0.469033, -0.582554, 0.556601, -0.630603, -0.305432, 0.128602, 0.547379, -0.506973, -0.212476, -0.133453, 0.117461, 0.117461, 0.117461, 0.158498, 0.153542, 0.153542, 0.153542, 0.374147, 0.12337, 0.12337, 0.12337]"
CC(C)(C)c1cnn2c1N=CC(C(=O)[O-])C2(O)C(F)(F)F,"[-0.382667, 0.260719, -0.382667, -0.382667, -0.09665, -0.041219, -0.344778, -0.020836, 0.225417, -0.396494, 0.191657, -0.257533, 0.723427, -0.789291, -0.804684, 0.260155, -0.575442, 0.669534, -0.233332, -0.233332, -0.233332, 0.108526, 0.108526, 0.108526, 0.108526, 0.108526, 0.108526, 0.108526, 0.108526, 0.108526, 0.143062, 0.099541, 0.165352, 0.459324]"
Cc1cc(C)c(C2(C[NH3+])CCC(=O)N(C)C2)c(C)c1,"[-0.372442, 0.168749, -0.247435, 0.119898, -0.378273, -0.088894, 0.075181, -0.025738, -0.427201, -0.187397, -0.269708, 0.550645, -0.710019, -0.111194, -0.208874, -0.105256, 0.119898, -0.378273, -0.247435, 0.117726, 0.117726, 0.117726, 0.116213, 0.121997, 0.121997, 0.121997, 0.112818, 0.112818, 0.39243, 0.39243, 0.39243, 0.10289, 0.10289, 0.129667, 0.129667, 0.11074, 0.11074, 0.11074, 0.102959, 0.102959, 0.121997, 0.121997, 0.121997, 0.116213]"
Cc1nn2cnnc2n(Cc2cccc(C(=O)[O-])c2)c1=O,"[-0.406091, 0.198385, -0.230854, 0.077832, 0.080794, -0.314673, -0.407168, 0.334301, -0.12785, -0.054172, 0.068889, -0.128179, -0.092168, -0.096289, -0.05243, 0.689378, -0.826374, -0.825017, -0.13944, 0.444569, -0.529515, 0.154073, 0.154073, 0.154073, 0.192453, 0.119235, 0.119235, 0.113811, 0.113045, 0.108852, 0.107221]"
O=S(=O)(NC1C(O)C(O)CC1C1CCCCC1)c1ccccc1,"[-0.625356, 1.203067, -0.625356, -0.570781, 0.089867, 0.133337, -0.660308, 0.228768, -0.666225, -0.240754, -0.041614, 0.008382, -0.154844, -0.116587, -0.119808, -0.116587, -0.154844, -0.126243, -0.076899, -0.087466, -0.058886, -0.087466, -0.076899, 0.367579, 0.067476, 0.056455, 0.381815, 0.055873, 0.436303, 0.095508, 0.095508, 0.077285, 0.041764, 0.069491, 0.069491, 0.063703, 0.063703, 0.060325, 0.060325, 0.063703, 0.063703, 0.069491, 0.069491, 0.121797, 0.126781, 0.117355, 0.126781, 0.121797]"
O=C(c1ccc(Oc2ccccc2)o1)N1CCC12CCC2,"[-0.659411, 0.45845, 0.03435, -0.142654, -0.344574, 0.416466, -0.252944, 0.2487, -0.203296, -0.073585, -0.113507, -0.073585, -0.203296, -0.225171, -0.209902, -0.024187, -0.22401, 0.274301, -0.22401, -0.122326, -0.22401, 0.168395, 0.181241, 0.145663, 0.115778, 0.113205, 0.115778, 0.145663, 0.084789, 0.084789, 0.097555, 0.097555, 0.097555, 0.097555, 0.073788, 0.073788, 0.097555, 0.097555]"
Cc1cc2nc(-c3cccnc3)n(C(C)(C)C(=O)[O-])c2cc1C,"[-0.364937, 0.093263, -0.231073, 0.15245, -0.606782, 0.298127, -0.029147, -0.057079, -0.13203, 0.106714, -0.409748, 0.076585, -0.120485, 0.191065, -0.394928, -0.394928, 0.652509, -0.78466, -0.797867, 0.088279, -0.24735, 0.105533, -0.362333, 0.116409, 0.116409, 0.116409, 0.125092, 0.133684, 0.135654, 0.100684, 0.107168, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.114508, 0.117598, 0.117598, 0.117598]"
CCOC1CC([NH2+]C(c2nc(C)no2)C(C)C)C1(C)C,"[-0.381879, 0.116463, -0.33953, 0.149057, -0.273829, 0.098364, -0.237214, -0.000983, 0.371621, -0.514841, 0.441188, -0.420492, -0.339753, -0.068942, 0.084389, -0.375632, -0.375632, 0.128626, -0.394491, -0.394491, 0.115895, 0.115895, 0.115895, 0.057977, 0.057977, 0.055131, 0.122209, 0.122209, 0.11712, 0.336278, 0.336278, 0.161259, 0.160039, 0.160039, 0.160039, 0.079434, 0.120741, 0.120741, 0.120741, 0.120741, 0.120741, 0.120741, 0.121647, 0.121647, 0.121647, 0.121647, 0.121647, 0.121647]"
N#Cc1ccc(-c2noc(-c3occc3Br)n2)nc1,"[-0.479576, 0.317022, 0.007226, -0.040788, -0.129317, 0.197075, 0.290475, -0.289891, -0.072508, 0.365213, 0.036555, -0.118722, 0.100935, -0.239219, 0.037076, -0.023001, -0.485579, -0.370133, 0.098609, 0.168063, 0.149288, 0.158755, 0.188461, 0.133983]"
CC(C)(C)OC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,"[-0.431773, 0.456635, -0.431773, -0.431773, -0.393049, 0.748174, -0.687348, -0.477624, 0.012916, 0.000754, -0.384824, 0.51657, -0.68556, 0.033208, -0.272023, 0.011074, -0.136569, -0.141562, -0.101251, -0.200377, 0.178507, -0.31232, 0.124758, 0.124758, 0.124758, 0.124758, 0.124758, 0.124758, 0.124758, 0.124758, 0.124758, 0.360897, 0.078735, 0.078735, 0.082367, 0.082367, 0.343643, 0.159287, 0.1151, 0.105322, 0.105768, 0.128019, 0.366923]"
CN1c2ccc(Br)cc2NCC1(C)C,"[-0.214075, -0.202288, 0.081039, -0.181292, -0.190069, 0.10533, -0.176144, -0.266018, 0.167472, -0.413607, -0.046068, 0.277711, -0.411747, -0.411747, 0.104226, 0.104226, 0.104226, 0.11951, 0.124512, 0.142925, 0.3209, 0.075383, 0.075383, 0.118369, 0.118369, 0.118369, 0.118369, 0.118369, 0.118369]"
[NH3+]CC(C1CCCC[NH+]1Cc1ccccc1)C(F)(F)F,"[-0.431339, 0.013688, -0.273416, 0.0944, -0.197458, -0.124578, -0.149537, -0.033952, -0.035832, -0.110879, 0.067405, -0.149998, -0.09253, -0.093714, -0.09253, -0.149998, 0.760634, -0.244541, -0.244541, -0.244541, 0.3955, 0.3955, 0.3955, 0.140219, 0.140219, 0.145805, 0.12248, 0.112322, 0.112322, 0.084743, 0.084743, 0.098754, 0.098754, 0.116062, 0.116062, 0.299523, 0.141909, 0.141909, 0.129655, 0.111866, 0.107885, 0.111866, 0.129655]"
O=C([O-])C1C2C=CC3(CN(C4C(=O)Nc5ccccc54)C(=O)C13)O2,"[-0.809216, 0.714598, -0.827682, -0.181687, 0.190343, -0.170621, -0.189517, 0.283162, -0.108049, -0.162539, -0.026655, 0.552205, -0.631523, -0.407529, 0.191829, -0.200858, -0.083277, -0.127964, -0.107682, -0.055599, 0.529215, -0.645673, -0.200743, -0.413826, 0.116904, 0.091967, 0.144939, 0.160581, 0.115372, 0.115372, 0.137035, 0.399519, 0.13577, 0.111754, 0.106122, 0.122376, 0.131576]"
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,"[-0.622897, 0.585753, -0.305665, 0.153756, 0.073511, -0.377339, -0.126147, 0.130446, -0.368211, -0.16211, -0.154177, -0.064606, 0.117128, -0.373246, -0.013708, -0.269018, 0.478135, -0.58438, 0.092652, -0.369229, -0.369229, -0.063466, -0.220052, 0.090712, -0.578414, 0.071377, 0.119278, 0.119278, 0.119278, 0.113998, 0.113998, 0.113998, 0.09068, 0.09068, 0.081466, 0.081466, 0.06479, 0.118959, 0.118959, 0.118959, 0.11508, 0.139938, 0.116966, 0.116966, 0.116966, 0.116966, 0.116966, 0.116966, 0.060796, 0.102319, 0.102319, 0.107167, 0.433224]"
O=c1nc(-c2ccccc2-c2nc(=O)c(F)c[nH]2)[nH]cc1F,"[-0.68187, 0.500816, -0.556973, 0.400168, -0.023161, -0.103501, -0.07725, -0.069479, -0.115132, -0.033117, 0.39417, -0.515372, 0.498318, -0.650441, 0.075678, -0.117325, -0.003513, -0.254369, -0.243829, -0.009037, 0.086674, -0.118732, 0.132613, 0.12448, 0.12448, 0.132613, 0.197073, 0.354473, 0.354473, 0.197073]"
CC[NH+](CC)CCCn1c(=O)oc2ccccc2c1=O,"[-0.360088, 0.009659, -0.020288, 0.009659, -0.360088, -0.041162, -0.186434, -0.007258, -0.239355, 0.703694, -0.62103, -0.266872, 0.275282, -0.203091, -0.031063, -0.11327, -0.053898, -0.179992, 0.53913, -0.559629, 0.125092, 0.125092, 0.125092, 0.106778, 0.106778, 0.327851, 0.106778, 0.106778, 0.125092, 0.125092, 0.125092, 0.118794, 0.118794, 0.105951, 0.105951, 0.108351, 0.108351, 0.16062, 0.12592, 0.125344, 0.122505]"
O=C1NCCN(C(=O)Nc2cccc(C(F)(F)F)c2F)C1CCO,"[-0.713678, 0.555246, -0.386864, 0.003791, -0.047935, -0.238661, 0.64759, -0.673941, -0.445349, 0.141406, -0.14342, -0.095051, -0.082272, -0.252264, 0.784649, -0.254824, -0.254824, -0.254824, 0.208543, -0.128868, 0.011072, -0.216314, 0.142668, -0.640009, 0.379447, 0.094218, 0.094218, 0.096521, 0.096521, 0.343365, 0.14252, 0.125492, 0.133534, 0.093058, 0.098038, 0.098038, 0.049787, 0.049787, 0.439587]"
COC(=O)c1cn(C[NH+](C)Cc2ccc(Br)o2)nn1,"[-0.129614, -0.251258, 0.595185, -0.58895, -0.032701, -0.052635, 0.135002, -0.000819, 0.029878, -0.256925, -0.133131, 0.18635, -0.204847, -0.234899, 0.197892, -0.063942, -0.19333, -0.122673, -0.253363, 0.117795, 0.117795, 0.117795, 0.209187, 0.174486, 0.174486, 0.306424, 0.154102, 0.154102, 0.154102, 0.169981, 0.169981, 0.177465, 0.177078]"
COc1ccc(C(=O)NC2=NCC(=O)C3C(=O)NCCN23)cc1,"[-0.133813, -0.234223, 0.277862, -0.2264, -0.0767, -0.102095, 0.594674, -0.64266, -0.454059, 0.489266, -0.492269, -0.112103, 0.490768, -0.520847, -0.115039, 0.562289, -0.722012, -0.389002, 0.008031, -0.061846, -0.254139, -0.0767, -0.2264, 0.109397, 0.109397, 0.109397, 0.1389, 0.127319, 0.35031, 0.13759, 0.13759, 0.171055, 0.382723, 0.086689, 0.086689, 0.102071, 0.102071, 0.127319, 0.1389]"
CCOC1Oc2ccccc2-c2nc(SC)ncc21,"[-0.361782, 0.120624, -0.351499, 0.34193, -0.314833, 0.267105, -0.22229, -0.045997, -0.137721, -0.078858, -0.114028, 0.273272, -0.461662, 0.361425, -0.05823, -0.343423, -0.429238, 0.141205, -0.146129, 0.116314, 0.116314, 0.116314, 0.06104, 0.06104, 0.055911, 0.143766, 0.111657, 0.114182, 0.107047, 0.146972, 0.146972, 0.146972, 0.115629]"
COc1cc(OC)c2c(C3(C[NH3+])CC3)cn(C)c2c1,"[-0.12328, -0.251141, 0.293108, -0.418099, 0.255556, -0.16257, -0.135186, -0.176047, -0.067831, 0.10044, 0.009053, -0.42363, -0.268771, -0.265903, -0.176086, 0.037973, -0.218962, 0.14371, -0.388278, 0.110771, 0.100618, 0.101226, 0.137452, 0.11032, 0.103643, 0.101842, 0.095309, 0.097034, 0.403179, 0.381023, 0.387921, 0.117009, 0.123566, 0.118676, 0.121703, 0.134419, 0.110318, 0.131924, 0.110999, 0.136989]"
CCc1nnc(CNC(=O)C2COc3c(cccc3OC)C2)s1,"[-0.31442, -0.137888, 0.210923, -0.324171, -0.264681, 0.17434, -0.040786, -0.380131, 0.580674, -0.695322, -0.144888, 0.050067, -0.273884, 0.093741, 0.013331, -0.17584, -0.102231, -0.239087, 0.15941, -0.239804, -0.125089, -0.167796, 0.036838, 0.111119, 0.111119, 0.111119, 0.113981, 0.113981, 0.1252, 0.1252, 0.322553, 0.116553, 0.085399, 0.085399, 0.114286, 0.10848, 0.129793, 0.107028, 0.107028, 0.107028, 0.105714, 0.105714]"
c1ccc(-n2nnnc2Cn2cc[nH+]c2C2CCOC2)cc1,"[-0.085526, -0.076203, -0.165534, 0.135794, 0.066278, -0.155074, -0.117618, -0.325995, 0.258231, -0.133033, 0.028151, -0.103501, -0.023291, -0.234246, 0.280359, -0.105479, -0.180028, 0.06637, -0.336621, 0.041509, -0.165534, -0.076203, 0.115044, 0.121896, 0.149092, 0.174295, 0.174295, 0.194618, 0.177521, 0.376375, 0.13768, 0.108422, 0.108422, 0.066709, 0.066709, 0.082562, 0.082562, 0.149092, 0.121896]"
Cn1nc(Br)c2c(N3CCc4cncnc4C3)ncnc12,"[-0.246557, 0.170811, -0.377597, 0.163473, -0.029613, -0.231182, 0.394979, -0.165712, -0.020932, -0.188983, 0.001066, 0.109061, -0.44542, 0.27187, -0.459472, 0.251684, -0.103201, -0.498041, 0.29979, -0.498661, 0.284882, 0.14333, 0.134594, 0.127764, 0.08869, 0.088834, 0.11443, 0.091617, 0.122735, 0.09615, 0.113749, 0.097887, 0.097975]"
O=C1c2c(cccc2)OC/C1=C\C#Cc1ccccc1,"[-0.581914, 0.43065, -0.168485, 0.269026, -0.220894, -0.035524, -0.131146, -0.058196, -0.253581, 0.03869, -0.065944, -0.020368, -0.09499, -0.088011, 0.117279, -0.132266, -0.09413, -0.091801, -0.09413, -0.132266, 0.14465, 0.120391, 0.116743, 0.110931, 0.096113, 0.096113, 0.135839, 0.121432, 0.115944, 0.112467, 0.115944, 0.121432]"
CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1C(=O)c1cccnc1,"[-0.420312, 0.240012, -0.630972, 0.127759, -0.544468, 0.026794, -0.012906, -0.371228, 0.372726, -0.690645, 0.632898, -0.71289, -0.471239, 0.501113, -0.668649, -0.199143, -0.274577, 0.575192, -0.589481, -0.089345, -0.028213, -0.140996, 0.122123, -0.423499, 0.112386, 0.122332, 0.122332, 0.122332, 0.049905, 0.429733, 0.065837, 0.414296, 0.061948, 0.086901, 0.086901, 0.347237, 0.399663, 0.399663, 0.40072, 0.124992, 0.134568, 0.095365, 0.092831]"
COc1c(Cl)c(Cl)nc(Cl)c1C(=O)[O-],"[-0.128364, -0.174348, 0.266912, -0.066913, -0.06275, 0.267443, -0.094429, -0.463176, 0.311678, -0.088807, -0.258876, 0.713441, -0.789732, -0.790767, 0.119563, 0.119563, 0.119563]"
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,"[-0.220984, 0.118728, 0.209738, -0.547868, -0.285743, 0.051341, 0.009808, -0.274896, -0.023054, -0.02731, -0.043343, 0.084673, -0.377227, 0.178279, -0.630176, -0.084645, 0.113476, -0.660257, -0.198626, -0.177689, -0.149594, -0.150512, -0.151082, -0.125585, 0.441501, 0.128962, 0.118828, 0.058082, 0.06235, 0.058348, 0.114524, 0.114524, 0.114524, 0.0481, 0.406681, 0.073278, 0.054365, 0.054365, 0.432665, 0.081276, 0.081276, 0.072697, 0.072697, 0.076136, 0.076136, 0.074996, 0.074996, 0.078469, 0.078469, 0.104767, 0.104767, 0.104767]"
Cc1ccc(C)c2c1OCCC(CO)(CO)C2=O,"[-0.356436, 0.058347, -0.127247, -0.175087, 0.157499, -0.378053, -0.207446, 0.1837, -0.303703, 0.074192, -0.22324, -0.047914, 0.088636, -0.585603, 0.088636, -0.585603, 0.464184, -0.513072, 0.120496, 0.120496, 0.120496, 0.113384, 0.116958, 0.122906, 0.122906, 0.122906, 0.072624, 0.072624, 0.10126, 0.10126, 0.064666, 0.064666, 0.410616, 0.064666, 0.064666, 0.410616]"
NC(=O)c1cnn(CCOC(=O)CC2CCc3ccccc32)c1N,"[-0.717857, 0.638664, -0.740604, -0.325195, 0.025177, -0.448211, 0.040752, -0.083766, 0.049115, -0.286311, 0.670033, -0.616433, -0.332281, 0.02623, -0.155236, -0.157939, 0.064872, -0.157392, -0.114434, -0.112148, -0.152767, 0.022367, 0.35343, -0.640341, 0.389678, 0.389678, 0.147234, 0.118463, 0.118463, 0.081819, 0.081819, 0.133734, 0.133734, 0.062113, 0.07996, 0.07996, 0.084914, 0.084914, 0.109464, 0.105413, 0.102263, 0.112017, 0.367315, 0.367315]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)Oc1ccc(O)cc1,"[1.326539, -0.948647, -0.966763, -0.966629, -0.292155, 1.331795, -0.967622, -0.955396, -0.957164, -0.202781, 0.271106, -0.126455, -0.266926, 0.283693, -0.53386, -0.278367, -0.171999, 0.047552, 0.134169, 0.0106, 0.050122, 0.053708, 0.125481]"
O1CCN(c2ccc([C@@H](n3cncc3)C)cc2)CC1,"[-0.363626, 0.051953, -0.069746, -0.185402, 0.182742, -0.209303, -0.125553, -0.002559, 0.12736, 0.013062, 0.099642, -0.552246, -0.04688, -0.133651, -0.389719, -0.125553, -0.209303, -0.069746, 0.051953, 0.07097, 0.07097, 0.086641, 0.086641, 0.116406, 0.113035, 0.083132, 0.132927, 0.12555, 0.151806, 0.124609, 0.124609, 0.124609, 0.113035, 0.116406, 0.086641, 0.086641, 0.07097, 0.07097]"
[O-]C(=O)/C=C/CN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C1,"[-0.833057, 0.754614, -0.837127, -0.279436, -0.094391, -0.010534, -0.24144, 0.650619, -0.752909, -0.455521, 0.070851, -0.245093, 0.112845, -0.156173, -0.097424, -0.115783, -0.096905, -0.156404, 0.484904, -0.666019, -0.12697, -0.216308, 0.065279, 0.150699, 0.116775, 0.101655, 0.085029, 0.35313, 0.100236, 0.109009, 0.113082, 0.113629, 0.105817, 0.106702, 0.10511, 0.114701, 0.120859, 0.114456, 0.121092, 0.115362, 0.095042]"
S(=O)(=O)(N[C@H]1[C@@H](O)[C@H](n2cncc2)CCC1)c1c(C)nn(C)c1,"[1.261907, -0.666144, -0.656423, -0.574042, 0.118229, 0.157817, -0.613195, 0.056706, 0.010466, 0.097953, -0.553833, -0.035528, -0.128933, -0.187092, -0.108074, -0.184743, -0.320661, 0.290679, -0.395616, -0.448287, 0.257538, -0.262283, -0.034387, 0.363043, 0.075418, 0.044409, 0.400002, 0.093704, 0.139068, 0.125925, 0.149123, 0.094696, 0.090023, 0.077471, 0.077132, 0.09121, 0.086145, 0.137762, 0.140561, 0.141197, 0.144988, 0.140578, 0.130141, 0.17535]"
CCC(C(N)=O)N(c1cc(Cl)ccc1OC)S(C)(=O)=O,"[-0.322344, -0.124963, 0.015001, 0.6038, -0.649587, -0.715194, -0.355019, 0.07376, -0.214235, 0.139433, -0.151698, -0.120489, -0.207012, 0.188686, -0.189703, -0.142366, 1.277508, -0.555982, -0.64939, -0.662867, 0.113915, 0.107792, 0.098688, 0.092386, 0.084463, 0.094804, 0.398108, 0.354303, 0.144797, 0.139116, 0.143373, 0.10794, 0.117488, 0.10917, 0.230207, 0.212806, 0.213305]"
Cc1nn(-c2ccccc2)cc1C1NC(N)=Nc2nc3ccccc3n21,"[-0.39159, 0.237067, -0.456374, 0.1597, 0.140689, -0.175581, -0.075463, -0.11242, -0.075463, -0.175581, -0.085209, -0.173574, 0.295422, -0.493916, 0.649751, -0.673863, -0.744392, 0.500012, -0.692892, 0.173723, -0.181546, -0.120441, -0.120801, -0.185191, 0.101424, -0.208587, 0.13688, 0.13688, 0.13688, 0.126529, 0.113146, 0.110849, 0.113146, 0.126529, 0.158149, 0.092237, 0.384934, 0.396303, 0.396303, 0.123739, 0.103353, 0.108248, 0.120989]"
CCC(C)C(C(=O)NCCC(=O)[O-])n1nnc2ccccc2c1=O,"[-0.323, -0.105245, 0.037875, -0.372609, -0.071793, 0.541413, -0.675097, -0.387267, 0.067559, -0.314731, 0.749807, -0.868076, -0.821548, -0.002793, -0.013168, -0.296417, 0.187122, -0.140348, -0.050673, -0.073413, -0.075986, -0.102905, 0.474346, -0.590235, 0.101656, 0.101656, 0.101656, 0.07143, 0.07143, 0.083699, 0.105445, 0.105445, 0.105445, 0.128437, 0.342278, 0.072447, 0.072447, 0.120922, 0.120922, 0.138058, 0.129253, 0.128221, 0.126337]"
CCCCNC(=O)C1CCC[NH+](C(C)C(=O)Nc2nccs2)C1,"[-0.325107, -0.074, -0.155921, 0.034932, -0.410601, 0.563949, -0.689417, -0.129027, -0.144529, -0.14688, -0.048743, -0.024201, 0.022362, -0.388817, 0.536792, -0.539272, -0.3914, 0.333578, -0.484738, 0.052747, -0.244452, 0.057665, -0.063634, 0.097016, 0.097016, 0.097016, 0.065575, 0.065575, 0.078241, 0.078241, 0.067524, 0.067524, 0.359223, 0.120729, 0.090412, 0.090412, 0.101424, 0.101424, 0.117037, 0.117037, 0.324779, 0.157763, 0.146155, 0.146155, 0.146155, 0.380587, 0.123535, 0.18165, 0.120255, 0.120255]"
CCCCNC(=O)n1c(=O)oc2cc(Cl)ccc12,"[-0.328509, -0.069639, -0.157195, 0.039299, -0.408145, 0.69554, -0.667181, -0.289719, 0.706056, -0.60747, -0.253799, 0.200061, -0.245432, 0.15821, -0.135378, -0.164576, -0.139213, 0.084799, 0.098485, 0.098485, 0.098485, 0.065865, 0.065865, 0.083719, 0.083719, 0.077688, 0.077688, 0.355264, 0.183879, 0.144616, 0.148533]"
Cn1nc2ccc(Br)cc2c1C1COCC[NH2+]1,"[-0.271121, 0.246915, -0.453949, 0.16088, -0.128919, -0.138016, 0.111127, -0.142327, -0.177507, -0.054628, -0.012116, 0.067095, -0.002443, -0.327386, 0.040536, -0.046101, -0.202208, 0.146445, 0.146445, 0.146445, 0.136988, 0.132274, 0.143678, 0.133532, 0.09681, 0.09681, 0.08486, 0.08486, 0.131535, 0.131535, 0.358976, 0.358976]"
Cc1nc(N(C)C)nc(N2[C@H]3CC[C@@H]2C[C@H](O)C3)c1C,"[-0.397795, 0.323254, -0.598654, 0.485626, -0.126802, -0.212916, -0.212916, -0.534667, 0.332376, -0.24786, 0.143563, -0.179571, -0.179571, 0.143563, -0.261103, 0.281118, -0.676919, -0.261103, -0.123238, -0.340425, 0.131084, 0.131084, 0.131084, 0.102193, 0.102193, 0.102193, 0.102193, 0.102193, 0.102193, 0.061206, 0.081236, 0.081236, 0.081236, 0.081236, 0.061206, 0.092675, 0.092675, 0.03808, 0.432553, 0.092675, 0.092675, 0.116313, 0.116313, 0.116313]"
O=C(OCc1ccccc1)N1CCC(F)C(O)C1,"[-0.699497, 0.689214, -0.304987, 0.032655, 0.065467, -0.146247, -0.095994, -0.102134, -0.095994, -0.146247, -0.216227, -0.011032, -0.238149, 0.18575, -0.232564, 0.157603, -0.645214, -0.082152, 0.084397, 0.084397, 0.116172, 0.108567, 0.106186, 0.108567, 0.116172, 0.090163, 0.090163, 0.108329, 0.108329, 0.057491, 0.065408, 0.453399, 0.094003, 0.094003]"
NC(=O)Oc1ccccc1I,"[-0.730919, 0.817477, -0.727712, -0.348399, 0.231933, -0.190191, -0.07235, -0.090038, -0.106584, -0.048772, -0.066765, 0.405044, 0.410039, 0.151849, 0.119074, 0.118065, 0.12825]"
O=C1Nc2coc(Br)c2NC12CCOCC2,"[-0.629227, 0.527129, -0.361631, 0.088453, -0.092413, -0.164835, 0.052954, -0.064714, 0.037785, -0.434283, 0.166492, -0.238271, 0.082199, -0.361563, 0.082199, -0.238271, 0.383813, 0.154643, 0.327892, 0.11034, 0.11034, 0.060072, 0.060072, 0.060072, 0.060072, 0.11034, 0.11034]"
O=C([O-])C1CC=CCC1c1nc2cc(Cl)ccc2[nH]1,"[-0.798542, 0.71318, -0.856847, -0.12243, -0.131257, -0.123621, -0.123614, -0.131666, -0.064403, 0.366536, -0.614933, 0.173272, -0.241263, 0.143521, -0.159965, -0.17487, -0.157611, 0.13862, -0.327537, 0.090472, 0.090267, 0.090267, 0.098507, 0.098088, 0.090177, 0.090177, 0.084458, 0.150508, 0.129282, 0.139282, 0.341943]"
OCc1cc(Br)cc(Br)c1F,"[-0.604636, 0.103567, -0.020282, -0.170236, 0.117611, -0.124607, -0.175485, 0.008793, -0.082815, 0.192981, -0.13525, 0.440645, 0.07931, 0.07931, 0.133114, 0.157981]"
Brc1c(F)cc2[nH]c(=O)c(=O)[nH]c2c1[N+]([O-])=O,"[-0.017075, -0.07278, 0.28448, -0.134196, -0.279407, 0.19955, -0.333498, 0.464494, -0.597127, 0.472564, -0.582637, -0.328575, 0.104267, -0.041656, 0.591275, -0.360106, -0.358335, 0.216112, 0.402187, 0.370464]"
N#CCC(O)(c1ccccc1)c1ccc(Cl)cc1,"[-0.576875, 0.416508, -0.298398, 0.30579, -0.612188, 0.006597, -0.134767, -0.096308, -0.108295, -0.096308, -0.134767, 0.001838, -0.107252, -0.161464, 0.151695, -0.155454, -0.161464, -0.107252, 0.177636, 0.177636, 0.444667, 0.111372, 0.108674, 0.106902, 0.108674, 0.111372, 0.122396, 0.13832, 0.13832, 0.122396]"
O=C=Nc1c(OC)cc(-c2cc(OC)c(N=C=O)cc2)cc1,"[-0.383802, 0.608908, -0.413252, 0.143059, 0.176586, -0.201368, -0.130217, -0.270152, 0.079965, 0.079965, -0.270152, 0.176586, -0.201368, -0.130217, 0.143059, -0.413252, 0.608908, -0.383802, -0.158519, -0.162739, -0.162739, -0.158519, 0.110609, 0.110609, 0.110609, 0.133584, 0.133584, 0.110609, 0.110609, 0.110609, 0.129561, 0.116558, 0.116558, 0.129561]"
CC(C)S(=O)(=O)NC[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2,"[-0.350908, -0.044141, -0.350908, 1.199783, -0.664889, -0.664889, -0.552005, -0.016967, 0.131488, -0.217936, 0.05218, -0.195507, 0.05218, -0.242635, 0.283633, -0.304817, -0.242635, -0.258919, -0.217936, 0.126984, 0.126984, 0.126984, 0.133228, 0.126984, 0.126984, 0.126984, 0.341054, 0.075651, 0.075651, 0.086485, 0.086485, 0.059221, 0.079101, 0.079101, 0.059221, 0.098228, 0.098228, 0.098228, 0.098228, 0.101422, 0.101422, 0.086485, 0.086485]"
CN(CCO)c1[nH+]cc(NC2CC2)c2c(F)cc(F)cc12,"[-0.221177, -0.176758, -0.070459, 0.110206, -0.650383, 0.279034, -0.171098, -0.073882, 0.193738, -0.371973, 0.128335, -0.25788, -0.25788, -0.110318, 0.306068, -0.132542, -0.328677, 0.347983, -0.148833, -0.275992, 0.01745, 0.11215, 0.11215, 0.11215, 0.087963, 0.087963, 0.055822, 0.055822, 0.454672, 0.379628, 0.143048, 0.323118, 0.076304, 0.124448, 0.124448, 0.124448, 0.124448, 0.206409, 0.160046]"
COc1cc(Cl)c(C)c2c(N(C)C)c(C)c(C[NH3+])nc12,"[-0.129651, -0.219212, 0.207813, -0.306782, 0.10941, -0.124504, 0.053806, -0.369474, -0.069354, 0.120187, -0.11149, -0.223442, -0.223442, 0.000223, -0.36505, 0.193279, -0.020661, -0.412339, -0.409075, 0.099192, 0.109749, 0.109749, 0.109749, 0.145683, 0.114187, 0.114187, 0.114187, 0.098446, 0.098446, 0.098446, 0.098446, 0.098446, 0.098446, 0.126671, 0.126671, 0.126671, 0.126712, 0.126712, 0.38632, 0.38632, 0.38632]"
CC(=O)NC([NH2+]Cc1ccccn1)(C(F)(F)F)C(F)(F)F,"[-0.497921, 0.67999, -0.601829, -0.480446, 0.046231, -0.247346, -0.097954, 0.242972, -0.188548, -0.025404, -0.149428, 0.103815, -0.373626, 0.691489, -0.207737, -0.207737, -0.207737, 0.691489, -0.207737, -0.207737, -0.207737, 0.172502, 0.172502, 0.172502, 0.367855, 0.361351, 0.361351, 0.168227, 0.168227, 0.153422, 0.127672, 0.128904, 0.098424]"
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,"[-0.612161, 0.482423, -0.382123, 0.292357, -0.001017, -0.119394, -0.09425, -0.085886, -0.090917, -0.114933, -0.179488, 0.303778, -0.397639, 0.411938, -0.531702, -0.417045, 0.387756, -0.523802, -0.310162, 0.171183, 0.121415, 0.115409, 0.112842, 0.111176, 0.116943, 0.169396, 0.469837, 0.178999, 0.415066]"
S(=O)(=O)(N=C(OCC)OCC)c1ccc(C)cc1,"[1.266904, -0.678801, -0.678801, -0.72255, 0.678641, -0.285145, 0.130164, -0.36566, -0.285145, 0.130164, -0.36566, -0.133967, -0.0694, -0.153276, 0.197518, -0.384847, -0.153276, -0.0694, 0.076898, 0.076898, 0.120736, 0.120736, 0.120736, 0.076898, 0.076898, 0.120736, 0.120736, 0.120736, 0.130812, 0.132045, 0.128272, 0.128272, 0.128272, 0.132045, 0.130812]"
O=C([O-])C1CC(Cc2ccccc2I)C[NH2+]1,"[-0.805225, 0.675013, -0.784844, 0.024019, -0.201781, 0.023302, -0.202991, 0.088628, -0.069669, -0.109993, -0.090941, -0.109993, -0.069669, -0.111543, -0.026039, -0.194847, 0.115552, 0.102408, 0.102408, 0.075059, 0.09177, 0.09177, 0.118431, 0.116297, 0.113227, 0.116297, 0.106453, 0.106453, 0.355224, 0.355224]"
CC1CCc2c(sc3c2c(=O)[nH]c2c(C(=O)[O-])nnn32)C1,"[-0.368053, 0.093011, -0.158222, -0.150504, 0.052722, -0.004958, 0.081344, 0.08042, -0.195538, 0.584114, -0.619716, -0.372761, 0.270732, -0.121561, 0.693677, -0.817542, -0.783926, -0.255943, -0.173889, 0.070485, -0.189264, 0.106155, 0.105576, 0.105899, 0.052326, 0.08255, 0.079536, 0.089335, 0.090425, 0.370882, 0.099798, 0.102891]"
Cc1cc(=O)n2nc(N3CCc4ccccc43)sc2n1,"[-0.412922, 0.392048, -0.405071, 0.538895, -0.666921, 0.02277, -0.387122, 0.262118, -0.104368, -0.00391, -0.178735, 0.040335, -0.139926, -0.115198, -0.082732, -0.195666, 0.128182, 0.045261, 0.282117, -0.502477, 0.142617, 0.142617, 0.142617, 0.172255, 0.095275, 0.095275, 0.111008, 0.111008, 0.122174, 0.110858, 0.1147, 0.122919]"
[O-]C(=O)c1c(OC)c2c(occ2)c(N=Nc2ccccc2)c1O,"[-0.813612, 0.735617, -0.813512, -0.32663, 0.262686, -0.174017, -0.126673, -0.137921, 0.173754, -0.185415, 0.0288, -0.221876, -0.074933, -0.135421, -0.173442, 0.160861, -0.163446, -0.086023, -0.095021, -0.079377, -0.164619, 0.300682, -0.476483, 0.114581, 0.107664, 0.112301, 0.146618, 0.158618, 0.124755, 0.109739, 0.108763, 0.109913, 0.113316, 0.379755]"
NS(=O)(=O)NC1CCSc2c(F)cccc21,"[-0.837711, 1.411546, -0.690052, -0.690052, -0.589784, 0.161925, -0.187155, -0.128357, -0.108929, -0.103544, 0.253624, -0.155869, -0.233051, -0.075376, -0.156291, 0.03959, 0.419766, 0.419766, 0.361754, 0.070994, 0.096323, 0.096323, 0.121636, 0.121636, 0.151555, 0.114915, 0.114817]"
Cc1ccc(C[NH2+]CC(O)COC2CCCc3ccccc32)n1C,"[-0.392735, 0.16929, -0.321281, -0.260299, 0.043334, -0.068352, -0.173107, -0.074671, 0.198828, -0.606564, -0.021874, -0.322821, 0.166947, -0.200878, -0.109554, -0.165379, 0.07021, -0.16378, -0.104282, -0.116067, -0.140477, -0.01769, 0.00621, -0.233395, 0.129164, 0.129164, 0.129164, 0.138365, 0.140632, 0.133202, 0.133202, 0.344465, 0.344465, 0.123714, 0.123714, 0.056514, 0.410012, 0.075489, 0.075489, 0.047612, 0.087873, 0.087873, 0.07476, 0.07476, 0.085879, 0.085879, 0.109471, 0.105845, 0.106603, 0.10835, 0.125576, 0.125576, 0.125576]"
CC(C)C(C)N(C1CC1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C,"[-0.360227, 0.071225, -0.360227, 0.157899, -0.391553, -0.362956, 0.096532, -0.243309, -0.243309, 1.20165, -0.644313, -0.644313, -0.353771, -0.001137, -0.182658, -0.163838, -0.021617, -0.314104, 0.495822, -0.540714, 0.168122, -0.390537, -0.390537, 0.106334, 0.106334, 0.106334, 0.053566, 0.106334, 0.106334, 0.106334, 0.038428, 0.12039, 0.12039, 0.12039, 0.070741, 0.122846, 0.122846, 0.122846, 0.122846, 0.155745, 0.155745, 0.099746, 0.099746, 0.085405, 0.085405, 0.081505, 0.138251, 0.138251, 0.120796, 0.120796, 0.120796, 0.120796, 0.120796, 0.120796]"
Cc1c(Cl)ccc2c(CC#N)c3c(nc12)CCN(C)C3,"[-0.352212, 0.040816, 0.09329, -0.125363, -0.149591, -0.129575, -0.028671, 0.070832, -0.237604, 0.394792, -0.552885, -0.054147, 0.259964, -0.43413, 0.165758, -0.231147, -0.023615, -0.211535, -0.232093, -0.059553, 0.116713, 0.116713, 0.116713, 0.134978, 0.131505, 0.182624, 0.182624, 0.106825, 0.106825, 0.072274, 0.072274, 0.099766, 0.099766, 0.099766, 0.078651, 0.078651]"
CC(C)(C)OC(=O)N1Cc2ccsc2C(CC(=O)[O-])C1,"[-0.431116, 0.451838, -0.431116, -0.431116, -0.347542, 0.699804, -0.674273, -0.241941, -0.032872, 0.014568, -0.168944, -0.200021, 0.04365, -0.057085, 0.01923, -0.314983, 0.746771, -0.857384, -0.825841, -0.043482, 0.125129, 0.125129, 0.125129, 0.125129, 0.125129, 0.125129, 0.125129, 0.125129, 0.125129, 0.090702, 0.090702, 0.134915, 0.159191, 0.073447, 0.117171, 0.117171, 0.086197, 0.086197]"
C[NH2+]Cc1nc(N2CC(C)OC(C)C2)ccc1Cl,"[-0.198906, -0.125533, -0.076764, 0.160992, -0.434583, 0.33298, -0.145232, -0.10006, 0.237498, -0.40218, -0.394738, 0.240094, -0.402672, -0.102704, -0.223399, -0.080577, 0.014108, -0.117131, 0.129083, 0.132147, 0.139743, 0.370707, 0.332397, 0.120139, 0.134488, 0.10406, 0.083148, 0.039039, 0.123313, 0.125374, 0.120002, 0.037683, 0.12099, 0.123051, 0.120086, 0.083073, 0.09667, 0.142061, 0.141553]"
O=C1N2CCN=C2c2cnn(-c3ccccc3)c2N1Cc1ccncc1,"[-0.642217, 0.60814, -0.198793, -0.023957, 0.021402, -0.571641, 0.371093, -0.217854, 0.036889, -0.377269, 0.065127, 0.125392, -0.160101, -0.073194, -0.085066, -0.073194, -0.160101, 0.22486, -0.187293, -0.06701, 0.129238, -0.190454, 0.11952, -0.444826, 0.11952, -0.190454, 0.095208, 0.095208, 0.087675, 0.087675, 0.155499, 0.139043, 0.116101, 0.113292, 0.116101, 0.139043, 0.121602, 0.121602, 0.134164, 0.092936, 0.092936, 0.134164]"
Brc1ncsc1Cc1cccnc1,"[-0.082905, 0.142945, -0.404897, 0.046288, 0.079659, -0.029049, -0.183937, 0.064227, -0.081958, -0.132473, 0.099498, -0.423856, 0.044346, 0.176985, 0.122616, 0.122616, 0.119713, 0.127989, 0.09324, 0.098953]"
Cn1c(SCc2ccccc2Cl)cc(=O)n(C)c1=O,"[-0.223921, -0.086535, 0.205828, -0.054206, -0.181098, 0.048485, -0.124325, -0.102269, -0.068993, -0.160838, 0.100826, -0.12045, -0.406611, 0.561649, -0.653787, -0.16559, -0.204741, 0.597946, -0.64216, 0.125825, 0.125825, 0.125825, 0.12875, 0.12875, 0.122135, 0.115026, 0.114646, 0.135386, 0.182312, 0.125437, 0.125437, 0.125437]"
O=C(N[C@H]([C@H](O)C)CO)c1cc2c(cc1)cccc2,"[-0.683273, 0.563704, -0.413646, 0.060696, 0.258934, -0.658258, -0.401408, 0.066658, -0.569498, -0.047573, -0.157943, 0.068494, 0.069576, -0.134475, -0.124886, -0.14708, -0.096447, -0.093854, -0.146638, 0.347871, 0.07803, 0.032325, 0.367274, 0.119019, 0.119019, 0.119019, 0.06838, 0.06838, 0.447783, 0.122502, 0.120299, 0.122953, 0.114134, 0.111033, 0.111033, 0.117864]"
Cc1cc(=O)n2c(n1)NC(N1CC[NH+](C)CC1)=NC2C1CC=CCC1,"[-0.414192, 0.408941, -0.432641, 0.563918, -0.664925, -0.255648, 0.547843, -0.588476, -0.462143, 0.496117, -0.234918, -0.052812, -0.065562, 0.038116, -0.244717, -0.065562, -0.052812, -0.582668, 0.251375, -0.038514, -0.134404, -0.131388, -0.13411, -0.109191, -0.147291, 0.141343, 0.141343, 0.141343, 0.162796, 0.385849, 0.104389, 0.104389, 0.129678, 0.129678, 0.339114, 0.144214, 0.144214, 0.144214, 0.129678, 0.129678, 0.104389, 0.104389, 0.074262, 0.076449, 0.084917, 0.084917, 0.093893, 0.092295, 0.082004, 0.082004, 0.077111, 0.077111]"
Clc1cc(-n2ncc(S)c(OC)c2=O)ccc1,"[-0.139241, 0.171007, -0.227163, 0.162443, 0.038329, -0.267275, 0.012382, -0.019596, -0.176035, 0.083287, -0.157775, -0.123482, 0.392741, -0.595732, -0.177111, -0.052406, -0.16984, 0.156017, 0.144305, 0.221103, 0.107028, 0.107028, 0.107028, 0.134585, 0.126275, 0.142099]"
C[N+]1=C(c2ccccc2)c2ccc(Br)n2CC1,"[-0.252797, 0.085034, 0.176302, 0.012764, -0.12285, -0.086522, -0.08598, -0.086522, -0.12285, 0.010928, -0.130356, -0.227579, 0.159773, -0.033266, -0.024686, -0.047823, -0.070394, 0.139249, 0.139249, 0.139249, 0.126777, 0.115956, 0.114283, 0.115956, 0.126777, 0.156168, 0.168723, 0.118437, 0.118437, 0.133783, 0.133783]"
Fc1cccc(Oc2ccccc2)c1NCc1nnc(C2CC2)o1,"[-0.144823, 0.227879, -0.236773, -0.053239, -0.214789, 0.182181, -0.248293, 0.268508, -0.22099, -0.070197, -0.141792, -0.070197, -0.22099, -0.011636, -0.407111, -0.088747, 0.373763, -0.378646, -0.392074, 0.409105, -0.119975, -0.200251, -0.200251, -0.219082, 0.149805, 0.118524, 0.144379, 0.121914, 0.110229, 0.107749, 0.110229, 0.121914, 0.288693, 0.128958, 0.128958, 0.140145, 0.12673, 0.12673, 0.12673, 0.12673]"
O=C(NCC(O)(Cc1ccccc1)c1ccccc1)C1CCCO1,"[-0.657984, 0.521456, -0.387084, -0.050643, 0.290311, -0.593018, -0.276713, 0.110597, -0.16647, -0.091599, -0.117217, -0.091353, -0.141773, 0.00687, -0.131079, -0.089352, -0.111214, -0.087504, -0.140054, 0.090016, -0.174796, -0.150174, 0.077728, -0.371434, 0.32394, 0.089278, 0.085745, 0.39255, 0.110815, 0.105232, 0.115708, 0.103384, 0.106436, 0.103681, 0.102281, 0.10793, 0.105048, 0.103468, 0.104661, 0.105701, 0.087049, 0.094493, 0.097069, 0.088147, 0.086279, 0.067921, 0.045668]"
CCNC1=Nc2ccc(N3CCCCC3)cc2S(=O)(=O)N1,"[-0.35745, 0.093529, -0.431837, 0.565507, -0.632701, 0.253746, -0.155127, -0.140074, 0.164279, -0.214354, -0.020184, -0.144937, -0.116624, -0.144937, -0.020184, -0.194288, -0.224385, 1.284073, -0.659724, -0.659724, -0.567361, 0.11438, 0.11438, 0.11438, 0.052413, 0.052413, 0.36087, 0.129411, 0.127124, 0.066446, 0.066446, 0.079114, 0.079114, 0.067286, 0.067286, 0.079114, 0.079114, 0.066446, 0.066446, 0.125494, 0.41508]"
CC1CCCC(Sc2ccc(N)cc2C(N)=O)C1,"[-0.359725, 0.085462, -0.157083, -0.115267, -0.15973, 0.052185, -0.254426, 0.006768, -0.100612, -0.229462, 0.322009, -0.692828, -0.260377, -0.055598, 0.631374, -0.685398, -0.711223, -0.184162, 0.100281, 0.100281, 0.100281, 0.043463, 0.06738, 0.06738, 0.068337, 0.068337, 0.074543, 0.074543, 0.062714, 0.110677, 0.129847, 0.360261, 0.360261, 0.139291, 0.38774, 0.38774, 0.082367, 0.082367]"
CCCCC1(C)Nc2ccccc2C(=O)N1Cc1ccco1,"[-0.323387, -0.069466, -0.128602, -0.234894, 0.398002, -0.446562, -0.480512, 0.253469, -0.219962, -0.056278, -0.156807, -0.071345, -0.180719, 0.516033, -0.671976, -0.222595, -0.079286, 0.195911, -0.257995, -0.202487, -0.002512, -0.163961, 0.096376, 0.096376, 0.096376, 0.062476, 0.062476, 0.071287, 0.071287, 0.094994, 0.094994, 0.132562, 0.132562, 0.132562, 0.349016, 0.129685, 0.111007, 0.108872, 0.103332, 0.11137, 0.11137, 0.156543, 0.1476, 0.132806]"
O=C(C#C)[C@]1(C)C[C@H]2[C@@H](c3c(cc(O)cc3)CC2)CC1,"[-0.528092, 0.483196, -0.117066, -0.207902, 0.080337, -0.373015, -0.20837, 0.013164, -0.028743, -0.021472, 0.083678, -0.303449, 0.328458, -0.581833, -0.268885, -0.121539, -0.160876, -0.153691, -0.15003, -0.166801, 0.280861, 0.120123, 0.120123, 0.120123, 0.083137, 0.083137, 0.060526, 0.062351, 0.128589, 0.463066, 0.136342, 0.107536, 0.084823, 0.084823, 0.077852, 0.077852, 0.076899, 0.076899, 0.078936, 0.078936]"
CCC(C(=O)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.324673, -0.113916, -0.011278, 0.431945, -0.490433, -0.040113, -0.105049, -0.090358, -0.074832, -0.090358, -0.105049, 0.020188, 0.167306, -0.529209, 0.274525, -0.17518, 0.490942, -0.58722, -0.174076, -0.203491, 0.591949, -0.656987, -0.109353, -0.203802, 0.106967, 0.106967, 0.106967, 0.097093, 0.097093, 0.097139, 0.11952, 0.118986, 0.116316, 0.118986, 0.11952, 0.150316, 0.123899, 0.123899, 0.123899, 0.126985, 0.126985, 0.126985]"
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.359154, -0.071231, 0.159316, -0.388488, 0.253753, -0.395314, 0.039163, 0.168858, -0.116087, 0.296264, -0.582328, -0.16998, 0.183983, 0.127064, -0.534247, 0.167487, -0.398471, -0.136408, -0.057872, -0.259633, 0.33494, -0.164965, -0.371565, 0.310488, -0.148622, 0.122222, 0.122222, 0.122222, 0.107366, 0.106307, 0.150138, 0.382444, 0.122791, 0.122791, 0.158893, 0.142702, 0.114798, 0.152958, 0.18519]"
Cc1cnnc(-c2cn(Cc3ccccc3)cc2N)n1,"[-0.421657, 0.359653, -0.0624, -0.210875, -0.287437, 0.386813, -0.215849, -0.083472, 0.070278, -0.070854, 0.073736, -0.147987, -0.096215, -0.10563, -0.096215, -0.147987, -0.262971, 0.223715, -0.700373, -0.442098, 0.144939, 0.144939, 0.144939, 0.135792, 0.12468, 0.106068, 0.106068, 0.111727, 0.108363, 0.107395, 0.108363, 0.111727, 0.145223, 0.318802, 0.318802]"
s1nc(NCCSC(=N)N)c(C(=O)OCC)n1,"[0.374105, -0.525476, 0.360386, -0.369513, 0.047285, -0.144494, -0.20686, 0.531147, -0.880893, -0.67305, 0.014708, 0.579318, -0.53763, -0.286638, 0.126493, -0.36579, -0.365138, 0.314232, 0.073797, 0.077044, 0.117643, 0.112753, 0.357386, 0.376198, 0.378861, 0.07707, 0.073912, 0.119516, 0.119541, 0.124088]"
CCOC(=O)N1CCN(C(=O)c2ccc(C)cc2)C1,"[-0.360784, 0.127988, -0.308248, 0.692316, -0.685672, -0.252736, -0.031506, -0.043165, -0.186916, 0.512368, -0.656839, -0.064059, -0.106334, -0.157736, 0.171601, -0.377566, -0.157736, -0.106334, 0.091216, 0.11803, 0.11803, 0.11803, 0.071977, 0.071977, 0.09515, 0.09515, 0.092329, 0.092329, 0.119511, 0.119831, 0.121805, 0.121805, 0.121805, 0.119831, 0.119511, 0.09152, 0.09152]"
CC1C[NH+](Cc2cccc(C(C)(C)C)c2O)CC[NH+]1C,"[-0.386604, 0.134676, -0.108725, -0.005908, -0.072969, -0.062482, -0.131157, -0.132825, -0.120143, -0.076532, 0.242278, -0.390943, -0.390943, -0.390943, 0.230688, -0.498363, -0.084887, -0.079173, -0.004201, -0.241347, 0.135724, 0.135724, 0.135724, 0.127677, 0.132947, 0.132947, 0.327831, 0.134335, 0.134335, 0.124354, 0.105834, 0.112671, 0.115605, 0.115605, 0.115605, 0.115605, 0.115605, 0.115605, 0.115605, 0.115605, 0.115605, 0.403019, 0.154555, 0.154555, 0.148824, 0.148824, 0.339233, 0.146983, 0.146983, 0.146983]"
O=S(=O)(C=Cc1ccc(Cl)cc1)N1CC(O)C1,"[-0.670699, 1.203372, -0.670699, -0.335654, 0.006336, 0.076639, -0.102762, -0.157716, 0.162984, -0.140622, -0.157716, -0.102762, -0.333032, -0.084872, 0.253285, -0.635047, -0.084872, 0.197399, 0.134048, 0.130328, 0.140868, 0.140868, 0.130328, 0.097099, 0.097099, 0.060333, 0.45127, 0.097099, 0.097099]"
S=C(N(CC=C)CC=C)Nc1cc(OC)c(OC)cc1,"[-0.781665, 0.419969, -0.124869, -0.027315, -0.05761, -0.347562, -0.027315, -0.05761, -0.347562, -0.367023, 0.228161, -0.291554, 0.162593, -0.241245, -0.125419, 0.144151, -0.192242, -0.136068, -0.209315, -0.187823, 0.104127, 0.104127, 0.106773, 0.141685, 0.141685, 0.104127, 0.104127, 0.106773, 0.141685, 0.141685, 0.340097, 0.150523, 0.102277, 0.102277, 0.102277, 0.102277, 0.102277, 0.102277, 0.131367, 0.134875]"
Fc1ccc(-c2[nH]cc(C3(O)CC[NH2+]CC3)c2-c2ccncc2)cc1,"[-0.173959, 0.289946, -0.232972, -0.105181, 0.020342, 0.083568, -0.249956, -0.079555, -0.137283, 0.351974, -0.627667, -0.250468, 0.010342, -0.212829, 0.008745, -0.240415, -0.125242, 0.155273, -0.188025, 0.112186, -0.456426, 0.114989, -0.19113, -0.097758, -0.227819, 0.14787, 0.120448, 0.35647, 0.123512, 0.41138, 0.109586, 0.104661, 0.09966, 0.101993, 0.380786, 0.381509, 0.098689, 0.103507, 0.10515, 0.112508, 0.131942, 0.089393, 0.090775, 0.129632, 0.105071, 0.144782]"
C[C@H](CC(N)=[NH2+])N(C)c1nccn(C(C)(C)C)c1=O,"[-0.393309, 0.18212, -0.332025, 0.606829, -0.63106, -0.63949, -0.133425, -0.215856, 0.205485, -0.411932, -0.028543, -0.078423, -0.085678, 0.359957, -0.415897, -0.415897, -0.415897, 0.40569, -0.583611, 0.120757, 0.120757, 0.120757, 0.049444, 0.144994, 0.144994, 0.404231, 0.404231, 0.410911, 0.410911, 0.107102, 0.107102, 0.107102, 0.108103, 0.136037, 0.124837, 0.124837, 0.124837, 0.124837, 0.124837, 0.124837, 0.124837, 0.124837, 0.124837]"
O=C1N2C(=NCCC2)c2ncn(CCC)c2N1CCC,"[-0.657948, 0.597714, -0.192637, 0.326145, -0.57359, 0.04193, -0.176493, 0.002677, -0.046988, -0.508202, 0.115951, -0.024588, -0.031272, -0.103044, -0.32168, 0.179207, -0.1724, -0.026205, -0.111744, -0.322987, 0.071243, 0.071243, 0.098124, 0.098124, 0.088576, 0.088576, 0.145376, 0.08981, 0.08981, 0.085879, 0.085879, 0.106247, 0.106247, 0.106247, 0.096039, 0.096039, 0.081934, 0.081934, 0.106275, 0.106275, 0.106275]"
[O-]C(=O)CCCC#CCc1c(OC)c(C)c2c(c1O)C(=O)OC2,"[-0.847228, 0.754098, -0.86069, -0.285062, -0.090297, -0.074544, -0.150118, -0.153924, -0.073311, -0.119487, 0.183, -0.245294, -0.126621, -0.004703, -0.354599, 0.043542, -0.286266, 0.315574, -0.488662, 0.614653, -0.619033, -0.314779, 0.023024, 0.0993, 0.110123, 0.071538, 0.079128, 0.10325, 0.102471, 0.116081, 0.118864, 0.115022, 0.09619, 0.100302, 0.126254, 0.122621, 0.123453, 0.443418, 0.116936, 0.115776]"
CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,"[-0.21264, -0.091082, 0.532208, -0.619653, -0.279404, 0.607624, -0.679355, -0.407199, 0.096221, -0.153486, -0.105066, -0.065178, -0.217852, 0.217723, -0.146157, 0.008494, -0.124927, -0.121559, -0.080927, -0.190967, 0.121931, 0.124777, 0.124777, 0.124777, 0.158159, 0.376956, 0.136237, 0.116839, 0.118978, 0.149861, 0.124829, 0.110799, 0.113497, 0.130765]"
Cc1cccc(CS(=O)(=O)NC(C#N)CC(C)C)c1,"[-0.376958, 0.167406, -0.162631, -0.083279, -0.165107, 0.123744, -0.38049, 1.264354, -0.665197, -0.642441, -0.574765, 0.146023, 0.311736, -0.512884, -0.213338, 0.129352, -0.372175, -0.36201, -0.216816, 0.121191, 0.11949, 0.119769, 0.112304, 0.106902, 0.117406, 0.189563, 0.188459, 0.3797, 0.117193, 0.102119, 0.104941, 0.042703, 0.108739, 0.10748, 0.110114, 0.103062, 0.105526, 0.106849, 0.121967]"
CC1CCCC(C)N1C(=O)c1nc(-c2cnccn2)no1,"[-0.391492, 0.180297, -0.183257, -0.112248, -0.183257, 0.180297, -0.391492, -0.184196, 0.441584, -0.607134, 0.302405, -0.467183, 0.29197, 0.137616, 0.040567, -0.315113, 0.074004, 0.072998, -0.326765, -0.260148, -0.042299, 0.120883, 0.120883, 0.120883, 0.060631, 0.089064, 0.089064, 0.075605, 0.075605, 0.089064, 0.089064, 0.060631, 0.120883, 0.120883, 0.120883, 0.135888, 0.127793, 0.125138]"
Cn1cccc1-c1nnc(C2(c3cccc(F)c3)CCOCC2)o1,"[-0.230465, 0.098712, -0.067358, -0.211985, -0.193833, -0.027115, 0.342802, -0.374164, -0.371847, 0.347548, 0.038226, 0.077064, -0.16786, -0.047866, -0.237877, 0.310916, -0.169529, -0.281977, -0.224294, 0.077305, -0.358393, 0.077305, -0.224294, -0.203542, 0.121638, 0.121638, 0.121638, 0.142785, 0.138963, 0.146798, 0.115592, 0.114668, 0.145915, 0.155447, 0.107209, 0.107209, 0.06715, 0.06715, 0.06715, 0.06715, 0.107209, 0.107209]"
CCn1c(NC(=O)C2Cc3ccccc3C(=O)O2)nc2ccccc12,"[-0.358124, 0.02412, -0.12659, 0.466688, -0.440909, 0.571126, -0.590019, 0.087417, -0.247819, 0.132298, -0.154717, -0.042371, -0.109899, -0.064917, -0.142999, 0.629758, -0.633732, -0.319743, -0.614189, 0.154275, -0.168397, -0.115962, -0.109537, -0.187162, 0.088977, 0.119249, 0.119249, 0.119249, 0.100553, 0.100553, 0.352905, 0.128435, 0.13706, 0.13706, 0.130811, 0.11565, 0.122448, 0.120203, 0.123954, 0.106771, 0.109734, 0.128543]"
Fc1nc(F)c(I)cc1Cl,"[-0.141619, 0.421382, -0.488223, 0.446977, -0.147727, -0.118889, -0.012945, -0.067712, -0.014764, -0.063508, 0.187028]"
[NH3+]C(C(=O)[O-])c1ccc(F)cc1I,"[-0.433136, 0.012914, 0.664721, -0.782852, -0.786725, -0.005081, -0.026728, -0.242269, 0.323429, -0.157532, -0.242269, -0.026728, -0.045635, 0.381777, 0.381777, 0.381777, 0.143779, 0.137182, 0.160799, 0.160799]"
s1c2c(cccc2)c([C@@H]2C=C(C([O-])=O)O[C@H](OCCCCO)C2)c1,"[0.002682, 0.011704, 0.00788, -0.135678, -0.109597, -0.100902, -0.140006, 0.025193, 0.056599, -0.303683, 0.101417, 0.679306, -0.79883, -0.809069, -0.30579, 0.37329, -0.374707, 0.076589, -0.15962, -0.175405, 0.140655, -0.66356, -0.261254, -0.220063, 0.113967, 0.108115, 0.11087, 0.123904, 0.076315, 0.136659, 0.04085, 0.05763, 0.064695, 0.083523, 0.082375, 0.079703, 0.086123, 0.040807, 0.058317, 0.436749, 0.105079, 0.111767, 0.165401]"
CNC(=O)C(C)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C,"[-0.171483, -0.344897, 0.523935, -0.673593, 0.046768, -0.370559, -0.057858, 0.171731, -0.395071, -0.103925, 0.05118, -0.316911, 0.000791, 0.145089, -0.174155, -0.082444, -0.10752, -0.082444, -0.174155, 0.495238, -0.647104, -0.224012, 0.19684, -0.395642, 0.108658, 0.108658, 0.108658, 0.352607, 0.100158, 0.133583, 0.133583, 0.133583, 0.133383, 0.133383, 0.133383, 0.113844, 0.125064, 0.112098, 0.109226, 0.112098, 0.125064, 0.137724, 0.137724, 0.137724]"
COCc1cc(C)nc(Nc2ccccc2OC)c1C#N,"[-0.142143, -0.269327, 0.012112, 0.13591, -0.302402, 0.379359, -0.409434, -0.473117, 0.39143, -0.376486, 0.115777, -0.172055, -0.129734, -0.087239, -0.234344, 0.174624, -0.212298, -0.129762, -0.19954, 0.342636, -0.532524, 0.097714, 0.097714, 0.097714, 0.08471, 0.08471, 0.13193, 0.137088, 0.137088, 0.137088, 0.32368, 0.122679, 0.110075, 0.110554, 0.12732, 0.106164, 0.106164, 0.106164]"
Cc1cc(C)c2c(C(F)(F)F)c(C(N)=[NH2+])oc2c1,"[-0.379524, 0.207055, -0.243728, 0.164054, -0.384988, -0.081708, -0.225021, 0.792351, -0.244415, -0.244415, -0.244415, 0.098093, 0.515117, -0.605509, -0.616748, -0.161789, 0.236416, -0.277112, 0.126854, 0.126854, 0.126854, 0.124819, 0.127196, 0.127196, 0.127196, 0.412112, 0.412112, 0.413212, 0.413212, 0.15867]"
P([O-])([O-])(=O)C(c1cc2c(cc1)cccc2)Cc1ccccc1,"[1.294577, -0.90841, -0.894478, -0.912842, -0.253789, 0.161658, -0.211197, 0.083985, 0.066557, -0.177198, -0.084881, -0.155668, -0.156226, -0.137441, -0.149999, -0.170452, 0.133671, -0.146165, -0.101587, -0.145659, -0.113217, -0.142452, 0.06806, 0.094364, 0.065846, 0.103607, 0.068758, 0.055223, 0.056774, 0.078609, 0.072861, 0.083647, 0.085804, 0.06615, 0.058836, 0.063348, 0.099326]"
CCOC(=O)c1cc(C)c(Br)c(O)c1,"[-0.363228, 0.127961, -0.276021, 0.60408, -0.625522, -0.048414, -0.185078, 0.152946, -0.371271, -0.083973, -0.068727, 0.295777, -0.515869, -0.217096, 0.118459, 0.118459, 0.118459, 0.069989, 0.069989, 0.123169, 0.126665, 0.126665, 0.126665, 0.430546, 0.145367]"
N#Cc1cccc(S(=O)(=O)CCSc2ccccc2C#N)c1,"[-0.491876, 0.320711, 0.048339, -0.070713, -0.070361, -0.056055, -0.11103, 1.134392, -0.652143, -0.649018, -0.31294, -0.112878, -0.083906, 0.043924, -0.1347, -0.051021, -0.095824, -0.09036, -0.006349, 0.322911, -0.520166, -0.084218, 0.150803, 0.142127, 0.14787, 0.178218, 0.179323, 0.117793, 0.117273, 0.143526, 0.125376, 0.125908, 0.138593, 0.15647]"
O1N2c3c(cccc3)Cc3c(c(C)ccc3)C2CC1C[NH+](C)C,"[-0.268556, -0.090942, 0.083654, 0.034114, -0.143256, -0.118423, -0.092736, -0.186757, -0.20109, 0.071176, -0.079146, 0.128909, -0.372923, -0.177972, -0.088508, -0.167361, 0.086001, -0.236195, 0.184129, -0.13286, 0.085068, -0.239216, -0.243893, 0.111764, 0.103846, 0.110698, 0.12012, 0.10223, 0.099057, 0.123095, 0.115851, 0.127787, 0.110386, 0.106614, 0.110909, 0.062653, 0.112205, 0.113192, 0.087784, 0.12367, 0.137578, 0.337671, 0.134239, 0.137345, 0.146601, 0.138388, 0.149967, 0.143133]"
CCn1c(=O)[nH]c2c(C(=O)N3CCCC(C)C3)snc2c1=O,"[-0.354709, 0.039582, -0.224503, 0.666884, -0.639926, -0.398129, 0.171468, -0.215064, 0.515901, -0.658824, -0.123853, -0.037983, -0.140963, -0.162486, 0.062775, -0.362119, -0.055067, 0.326578, -0.37424, 0.041992, 0.513556, -0.566147, 0.119667, 0.119667, 0.119667, 0.093981, 0.093981, 0.374862, 0.082353, 0.082353, 0.088294, 0.088294, 0.077459, 0.077459, 0.056466, 0.108204, 0.108204, 0.108204, 0.088079, 0.088079]"
Oc1cc(-n2ccc(-c3cccnc3)n2)cc(F)c1F,"[-0.508054, 0.259356, -0.322609, 0.18539, 0.157791, -0.059513, -0.267883, 0.149117, 0.004839, -0.066924, -0.137621, 0.094694, -0.426617, 0.072462, -0.365423, -0.325986, 0.219464, -0.129628, 0.02092, -0.114006, 0.461963, 0.170057, 0.163177, 0.161205, 0.119702, 0.131609, 0.09604, 0.103053, 0.153425]"
CC(C)c1nnc(SCC(N)=O)n1CC1CCCO1,"[-0.354393, 0.049854, -0.354393, 0.266032, -0.366309, -0.376142, 0.203616, -0.039383, -0.307097, 0.66684, -0.664035, -0.718838, -0.066852, -0.11222, 0.181466, -0.199625, -0.153885, 0.076787, -0.36638, 0.116512, 0.116512, 0.116512, 0.070856, 0.116512, 0.116512, 0.116512, 0.172761, 0.172761, 0.386215, 0.386215, 0.112783, 0.112783, 0.0408, 0.093582, 0.093582, 0.087962, 0.087962, 0.058813, 0.058813]"
CCOC(=O)C=c1[nH]c(=O)c(=Cc2ccc3c(c2)OCO3)s1,"[-0.366484, 0.12632, -0.306933, 0.646311, -0.647506, -0.438486, 0.265629, -0.376322, 0.576977, -0.613609, -0.130917, -0.068747, 0.087199, -0.144937, -0.194559, 0.162633, 0.165558, -0.246265, -0.271857, 0.232349, -0.271482, 0.00714, 0.11804, 0.11804, 0.11804, 0.069026, 0.069026, 0.183903, 0.402284, 0.136956, 0.116142, 0.147452, 0.156785, 0.086148, 0.086148]"
O=C([O-])C=C(c1c(F)c(F)c(F)c(F)c1F)C1CC1,"[-0.797881, 0.745169, -0.8548, -0.310787, 0.130116, -0.146875, 0.159863, -0.109383, 0.068543, -0.100449, 0.102173, -0.095801, 0.068543, -0.100449, 0.159863, -0.109383, -0.035681, -0.229179, -0.229179, 0.138588, 0.091264, 0.113932, 0.113932, 0.113932, 0.113932]"
CCC(C[NH3+])c1ccc2c(c1)CCCS2(=O)=O,"[-0.321362, -0.115631, -0.058975, 0.016762, -0.427167, 0.114898, -0.145429, -0.066504, -0.178869, 0.134146, -0.200764, -0.187734, -0.10302, -0.317983, 1.170264, -0.701605, -0.701605, 0.101703, 0.101703, 0.101703, 0.080903, 0.080903, 0.086672, 0.099602, 0.099602, 0.392456, 0.392456, 0.392456, 0.128031, 0.125719, 0.127857, 0.107925, 0.107925, 0.100855, 0.100855, 0.180628, 0.180628]"
Cc1ccc2c(n1)-n1c(nc3cc(C(F)(F)F)ccc3c1=O)CO2,"[-0.404346, 0.311842, -0.176409, -0.131957, 0.132302, 0.224802, -0.427286, -0.172871, 0.361847, -0.491558, 0.252118, -0.153979, -0.092223, 0.763034, -0.25273, -0.25273, -0.25273, -0.097406, -0.054456, -0.122036, 0.53121, -0.584167, -0.047116, -0.228327, 0.130787, 0.130787, 0.130787, 0.13718, 0.158281, 0.149391, 0.141729, 0.127713, 0.129257, 0.129257]"
O=C1O[C@@](O)(C)c2c1c1c(c(OC)c2)cc(C)c(OC)c1,"[-0.611853, 0.619015, -0.42731, 0.544829, -0.641213, -0.471915, 0.017825, -0.207289, 0.124999, -0.069025, 0.2641, -0.187639, -0.130912, -0.27855, -0.169457, 0.07139, -0.36273, 0.224467, -0.200724, -0.138891, -0.299653, 0.46533, 0.148996, 0.148996, 0.148996, 0.112404, 0.112404, 0.112404, 0.146576, 0.113434, 0.122253, 0.122253, 0.122253, 0.111195, 0.111195, 0.111195, 0.120655]"
Cc1cnc2nc(C)n(-c3ccccc3F)c(N)c1-2,"[-0.361118, 0.059486, -0.067638, -0.668683, 0.349425, -0.563368, 0.446008, -0.44268, -0.184087, 0.040173, -0.134315, -0.102124, -0.049868, -0.218247, 0.2302, -0.138924, 0.436696, -0.612347, -0.261379, 0.119026, 0.119026, 0.119026, 0.113682, 0.151541, 0.151541, 0.151541, 0.15156, 0.121189, 0.124445, 0.162051, 0.37908, 0.37908]"
CS(=O)(=O)c1ccc2ccn(OCC3CCCCO3)c2c1,"[-0.553269, 1.215543, -0.698108, -0.698108, -0.123287, -0.111671, -0.118604, 0.05231, -0.243041, -0.058025, 0.090133, -0.224206, -0.031961, 0.16908, -0.193953, -0.106497, -0.168617, 0.074935, -0.370683, 0.075052, -0.161023, 0.211312, 0.211312, 0.211312, 0.121034, 0.135026, 0.152818, 0.154527, 0.097989, 0.097989, 0.036096, 0.087532, 0.087532, 0.074314, 0.074314, 0.082807, 0.082807, 0.056223, 0.056223, 0.152835]"
COc1ccc(C(O)(c2cccnc2)C(Cl)(Cl)Cl)cc1,"[-0.129214, -0.248638, 0.27087, -0.224883, -0.091942, -0.035144, 0.209761, -0.578062, -0.030836, -0.065857, -0.130048, 0.107307, -0.424377, 0.090011, 0.236114, -0.105517, -0.105517, -0.105517, -0.091942, -0.224883, 0.107401, 0.107401, 0.107401, 0.133775, 0.108599, 0.434132, 0.119015, 0.128377, 0.09443, 0.095413, 0.108599, 0.133775]"
CC[C@@H]([NH2+]C=CC1=CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,"[-0.32371, -0.139775, 0.168966, -0.216869, -0.002624, -0.164931, 0.069214, -0.134429, -0.11934, -0.122333, -0.118738, -0.161831, -0.397955, 0.52211, -0.465972, -0.486494, 0.748612, -0.69268, -0.489658, 0.59411, -0.664132, 0.10173, 0.10173, 0.10173, 0.094144, 0.094144, 0.09773, 0.352454, 0.352454, 0.134634, 0.138763, 0.099256, 0.082493, 0.082493, 0.070334, 0.070334, 0.071481, 0.071481, 0.082935, 0.082935, 0.490166, 0.424397, 0.400642]"
O=C(Nc1cnccc1)c1cc2c([nH]c3c2CC(C[NH3+])NC3=O)cc1,"[-0.63147, 0.572056, -0.405284, 0.210882, 0.005314, -0.410862, 0.075082, -0.128319, -0.139967, -0.087762, -0.131746, -0.046858, 0.191315, -0.288741, -0.016231, -0.010606, -0.206804, 0.144584, -0.01502, -0.438443, -0.449743, 0.546228, -0.708852, -0.186645, -0.11156, 0.354825, 0.117967, 0.090896, 0.13219, 0.133202, 0.126198, 0.36669, 0.119625, 0.105337, 0.064688, 0.119554, 0.115725, 0.404227, 0.399343, 0.392666, 0.36284, 0.14127, 0.122211]"
Cc1nc(C(F)(F)F)c(-c2ncnn2-c2ccc(Cl)cc2)s1,"[-0.409647, 0.302082, -0.400304, -0.008435, 0.757767, -0.244539, -0.244539, -0.244539, -0.092563, 0.256958, -0.485037, 0.17707, -0.344964, 0.093353, 0.135481, -0.142581, -0.138487, 0.155985, -0.139216, -0.138487, -0.142581, 0.097511, 0.158498, 0.158498, 0.158498, 0.157178, 0.133669, 0.149849, 0.149849, 0.133669]"
COC(=O)c1ccccc1-n1cccc1C(=O)OC,"[-0.127479, -0.24725, 0.607101, -0.593007, -0.140025, -0.094037, -0.088413, -0.065919, -0.151195, 0.154246, -0.013805, -0.034207, -0.185337, -0.159987, -0.064924, 0.569635, -0.606955, -0.253804, -0.128827, 0.124629, 0.113967, 0.109604, 0.129839, 0.118094, 0.122958, 0.142012, 0.141009, 0.142526, 0.14339, 0.10854, 0.120405, 0.107216]"
CC(C)C(c1ccoc1)S(=O)(=O)c1ccccc1,"[-0.362494, 0.114775, -0.362494, -0.192327, 0.010575, -0.254127, 0.020251, -0.13852, -0.008712, 1.082526, -0.663902, -0.663902, -0.116036, -0.077002, -0.08603, -0.060136, -0.08603, -0.077002, 0.11095, 0.11095, 0.11095, 0.048819, 0.11095, 0.11095, 0.11095, 0.151335, 0.161603, 0.132355, 0.13405, 0.127189, 0.126597, 0.119157, 0.126597, 0.127189]"
O=C(OC)/C=C(/Cc1cc(C/C=C/[C@H]([C@@H](O)C)C)ccc1)C,"[-0.659073, 0.661572, -0.234486, -0.134579, -0.405334, 0.275782, -0.230489, 0.119083, -0.222967, 0.119986, -0.168938, -0.097469, -0.151761, -0.001547, 0.287594, -0.671421, -0.411595, -0.35846, -0.169636, -0.085273, -0.171694, -0.394738, 0.1122, 0.1122, 0.1122, 0.148878, 0.10909, 0.10909, 0.11459, 0.091841, 0.091841, 0.096057, 0.096715, 0.060734, 0.038571, 0.422332, 0.116731, 0.116731, 0.116731, 0.109508, 0.109508, 0.109508, 0.108139, 0.105431, 0.110005, 0.128936, 0.128936, 0.128936]"
Cc1csc(C(=O)Nc2nnc(SCc3ccccn3)s2)c1,"[-0.361355, 0.156022, -0.223755, 0.115195, -0.163822, 0.557321, -0.555568, -0.391629, 0.332473, -0.367801, -0.278434, 0.090816, -0.017927, -0.21724, 0.274295, -0.184248, -0.0236, -0.145905, 0.11108, -0.448468, 0.051954, -0.142493, 0.124179, 0.124675, 0.1256, 0.182107, 0.379574, 0.127791, 0.137195, 0.137867, 0.124542, 0.130435, 0.094033, 0.145091]"
Clc1cc([N+]([O-])=O)c(N)c(NC(=O)CCc2ccccc2)c1,"[-0.114434, 0.140185, -0.181855, -0.049464, 0.601172, -0.449795, -0.489296, 0.226755, -0.570541, 0.123065, -0.424835, 0.620213, -0.706823, -0.267021, -0.143594, 0.098392, -0.157626, -0.088673, -0.108176, -0.088673, -0.157626, -0.172555, 0.151789, 0.364542, 0.364542, 0.380112, 0.115204, 0.115204, 0.092727, 0.092727, 0.110423, 0.10205, 0.100859, 0.10205, 0.110423, 0.158554]"
Brc1c(/C=N/NO)cc2c(c1)OCO2,"[-0.146059, 0.075356, 0.011023, 0.025302, -0.219205, -0.118043, -0.539046, -0.242186, 0.159852, 0.181848, -0.249142, -0.260141, 0.219244, -0.268534, 0.115349, 0.307266, 0.431013, 0.16241, 0.164291, 0.094702, 0.094702]"
O(N=C[C@@H]1[C@]2(C)[C@@](O)(C[C@@H](c3cc(C)ccc3)CC2)CC1)CC[NH3+],"[-0.185758, -0.280597, 0.094416, -0.064549, 0.092212, -0.372612, 0.315861, -0.615415, -0.259994, 0.003301, 0.083515, -0.230598, 0.164212, -0.373195, -0.188959, -0.096496, -0.17216, -0.152613, -0.169973, -0.223303, -0.140897, 0.004936, 0.01447, -0.442344, 0.101537, 0.071471, 0.110692, 0.105573, 0.109906, 0.418668, 0.084622, 0.092814, 0.057343, 0.1132, 0.116896, 0.117578, 0.116374, 0.105926, 0.104354, 0.108121, 0.075652, 0.079469, 0.083494, 0.081682, 0.097827, 0.089043, 0.081521, 0.080737, 0.085649, 0.086185, 0.11556, 0.10556, 0.393863, 0.416618, 0.388607]"
OC(c1ncc[nH]1)(c1ncc[nH]1)[C@@H]1C[N@H+]2CC[C@@H]1CC2,"[-0.531389, 0.180088, 0.243355, -0.507243, -0.062129, -0.064252, -0.249488, 0.243355, -0.507243, -0.062129, -0.064252, -0.249488, -0.096129, -0.055251, 0.029571, -0.027224, -0.180539, 0.006291, -0.180539, -0.027224, 0.422374, 0.123846, 0.140176, 0.350372, 0.123846, 0.140176, 0.350372, 0.088923, 0.1037, 0.1037, 0.346553, 0.105106, 0.105106, 0.093798, 0.093798, 0.072209, 0.093798, 0.093798, 0.105106, 0.105106]"
CC1CCc2c(Cl)cc3c(c2C(=O)C1)OCCO3,"[-0.364086, 0.087839, -0.157354, -0.162287, 0.03204, 0.092754, -0.124674, -0.245236, 0.161113, 0.133651, -0.178205, 0.5303, -0.578933, -0.305532, -0.245965, 0.016462, 0.013544, -0.255525, 0.106938, 0.106938, 0.106938, 0.050827, 0.080782, 0.080782, 0.091668, 0.091668, 0.163073, 0.135162, 0.135162, 0.100335, 0.100335, 0.099742, 0.099742]"
Cl/C(=C\c1ccccc1)C[NH+]1CCN(C(=O)OCC)CC1,"[-0.126383, 0.11032, -0.181183, 0.106422, -0.150649, -0.092996, -0.104816, -0.094663, -0.148072, -0.1213, 0.006365, -0.076137, -0.028522, -0.235357, 0.688326, -0.704907, -0.305384, 0.12844, -0.361416, -0.045698, -0.062896, 0.157717, 0.111382, 0.109253, 0.107598, 0.105889, 0.118477, 0.151289, 0.155638, 0.332436, 0.123255, 0.139588, 0.093013, 0.11656, 0.067609, 0.071101, 0.117135, 0.120585, 0.116899, 0.112629, 0.095638, 0.134324, 0.142491]"
O1NC(c2c(C)cccc2)=N[C@@H]1c1c(OC)c(OC)ccc1,"[-0.277483, -0.301584, 0.38378, -0.070251, 0.144918, -0.378551, -0.161734, -0.080639, -0.105363, -0.116767, -0.570235, 0.302842, -0.10094, 0.120184, -0.205189, -0.12549, 0.148997, -0.192091, -0.13431, -0.219781, -0.100053, -0.141669, 0.33863, 0.122524, 0.122524, 0.122524, 0.116885, 0.107606, 0.113316, 0.121975, 0.059955, 0.096849, 0.096849, 0.096849, 0.105392, 0.105392, 0.105392, 0.130882, 0.11047, 0.107398]"
Cc1ncc2c(Br)c(C(C)C)sc2n1,"[-0.44555, 0.498322, -0.477075, 0.141227, -0.075317, -0.010057, -0.055765, -0.001909, 0.110962, -0.357246, -0.360631, 0.024973, 0.207629, -0.476806, 0.145501, 0.145501, 0.145501, 0.106572, 0.073625, 0.11009, 0.11009, 0.11009, 0.11009, 0.11009, 0.11009]"
Nc1cc(F)c(N2CC(=O)Nc3ccccc32)c(F)c1,"[-0.673908, 0.372757, -0.402803, 0.262127, -0.142362, -0.118292, -0.124123, -0.174727, 0.599146, -0.693602, -0.388959, 0.143879, -0.194338, -0.120797, -0.105078, -0.187167, 0.084359, 0.262127, -0.142362, -0.402803, 0.366499, 0.366499, 0.16482, 0.120443, 0.120443, 0.377167, 0.136397, 0.107986, 0.107528, 0.114319, 0.16482]"
Fc1ccc(C2(Cc3[n-]nnn3)C3CC4CC2CC(C3)C4)cc1,"[-0.17665, 0.287392, -0.232096, -0.099042, 0.037405, 0.065495, -0.258563, 0.348582, -0.437725, -0.261592, -0.274422, -0.407494, -0.011666, -0.190176, 0.048363, -0.190766, -0.009145, -0.188896, 0.042389, -0.185043, -0.193934, -0.106655, -0.237994, 0.140777, 0.109256, 0.110839, 0.108496, 0.04249, 0.076169, 0.06801, 0.045138, 0.069401, 0.073907, 0.052884, 0.07447, 0.07671, 0.046203, 0.077108, 0.069247, 0.069309, 0.069032, 0.109076, 0.143711]"
CC[NH2+]C(CC1CC1)c1c(CC)oc2ccccc12,"[-0.356086, 0.05476, -0.253776, 0.149724, -0.212947, 0.010448, -0.244316, -0.244316, -0.166542, 0.214431, -0.166548, -0.314633, -0.211355, 0.199516, -0.20512, -0.098957, -0.119822, -0.128704, -0.036318, 0.121978, 0.121978, 0.121978, 0.092876, 0.092876, 0.366611, 0.366611, 0.099402, 0.100568, 0.100568, 0.078706, 0.110534, 0.110534, 0.110534, 0.110534, 0.106924, 0.106924, 0.110098, 0.110098, 0.110098, 0.143666, 0.109997, 0.10705, 0.119417]"
O=c1ccccn1C/C([O-])=N/S(=O)(=O)N1CCc2ccccc21,"[-0.724902, 0.512434, -0.289999, 0.009937, -0.208804, 0.056541, -0.050021, -0.159779, 0.638429, -0.724788, -0.709364, 1.30652, -0.695945, -0.695945, -0.331082, 0.008725, -0.172002, 0.036091, -0.1461, -0.129274, -0.093954, -0.201259, 0.151438, 0.147118, 0.123082, 0.13704, 0.124134, 0.134446, 0.134446, 0.075821, 0.075821, 0.102626, 0.102626, 0.11776, 0.105959, 0.109938, 0.122283]"
CC(C)(C)CN(c1cccnc1)S(=O)(=O)c1cccc(C(N)=O)c1,"[-0.385421, 0.250142, -0.385421, -0.385421, -0.075436, -0.312766, 0.147578, -0.108386, -0.124716, 0.090737, -0.410759, 0.029954, 1.137429, -0.607293, -0.607293, -0.110727, -0.058944, -0.067289, -0.073443, -0.0425, 0.629139, -0.679154, -0.714933, -0.094179, 0.108496, 0.108496, 0.108496, 0.108496, 0.108496, 0.108496, 0.108496, 0.108496, 0.108496, 0.087406, 0.087406, 0.138321, 0.12829, 0.092277, 0.11076, 0.134, 0.135822, 0.140427, 0.39355, 0.39355, 0.14083]"
O=C([O-])c1cccn1Cc1nncn1-c1ccccc1F,"[-0.778599, 0.659925, -0.839396, -0.066619, -0.221711, -0.222775, -0.087645, 0.071943, -0.115858, 0.280538, -0.362903, -0.364679, 0.112443, -0.048269, 0.035505, -0.138444, -0.101973, -0.056138, -0.214562, 0.233385, -0.14318, 0.135195, 0.137041, 0.122881, 0.122504, 0.122504, 0.178838, 0.146794, 0.122566, 0.124151, 0.156537]"
O=C(NCC1=NO[C@@H](C(C)(C)C)C1)C(=[NH+]OCC=C)C,"[-0.613893, 0.495722, -0.348781, -0.058178, 0.230701, -0.292617, -0.198034, 0.138321, 0.206574, -0.386192, -0.382828, -0.381402, -0.263904, 0.271577, -0.049921, -0.084446, 0.017589, -0.068804, -0.327821, -0.454698, 0.357156, 0.138501, 0.124484, 0.06407, 0.10909, 0.117409, 0.111088, 0.109323, 0.119653, 0.105238, 0.107386, 0.103906, 0.113134, 0.123876, 0.132445, 0.387206, 0.11478, 0.114844, 0.117949, 0.147793, 0.143999, 0.208704, 0.186807, 0.192193]"
CCN1c2ccc(N)cc2N(COC)CC1C(C)C,"[-0.361697, 0.030346, -0.183028, 0.051326, -0.184764, -0.26884, 0.283617, -0.734031, -0.339881, 0.111796, -0.238138, 0.148919, -0.298872, -0.132948, -0.086487, 0.06071, 0.086999, -0.367358, -0.367358, 0.108591, 0.108591, 0.108591, 0.0603, 0.0603, 0.114581, 0.126438, 0.34497, 0.34497, 0.134847, 0.059053, 0.059053, 0.097651, 0.097651, 0.097651, 0.079083, 0.079083, 0.039906, 0.050645, 0.102956, 0.102956, 0.102956, 0.102956, 0.102956, 0.102956]"
Clc1c([C@H]2[N][C](NC(=O)OC)N(C)C2)c(Cl)ccc1,"[-0.124052, 0.131298, -0.055971, 0.145985, -0.568201, 0.489501, -0.492841, 0.759505, -0.630111, -0.294577, -0.122687, -0.203139, -0.220702, -0.090202, 0.109803, -0.103068, -0.173083, -0.05797, -0.178418, 0.068706, 0.387822, 0.110854, 0.110854, 0.110854, 0.113347, 0.113347, 0.113347, 0.078796, 0.078796, 0.133343, 0.125522, 0.133343]"
CC(C)(C)OC(=O)N1CCn2c(cnc2Cl)C1,"[-0.432675, 0.457204, -0.432675, -0.432675, -0.353852, 0.701945, -0.660401, -0.241079, -0.039786, -0.049174, -0.050355, 0.093427, -0.078495, -0.554029, 0.299371, -0.074522, -0.05528, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.104155, 0.104155, 0.107382, 0.107382, 0.141114, 0.100843, 0.100843]"
C=CC[C@@]1(C(=O)OC)C(=O)C[C@@H]2CC[C@H]1[N@H+]2Cc1ccccc1,"[-0.323324, -0.029165, -0.182976, -0.155703, 0.592047, -0.574938, -0.22454, -0.133283, 0.507175, -0.498451, -0.340321, 0.138875, -0.181163, -0.189589, 0.081318, -0.063213, -0.092568, 0.062344, -0.148709, -0.088363, -0.095392, -0.088363, -0.148709, 0.140601, 0.140601, 0.096576, 0.126571, 0.126571, 0.118815, 0.118815, 0.118815, 0.171415, 0.171415, 0.104196, 0.112343, 0.112343, 0.116683, 0.116683, 0.131371, 0.279168, 0.143101, 0.143101, 0.128409, 0.109993, 0.111012, 0.109993, 0.128409]"
CCCn1c(O)c(C(=O)Nc2cccnc2)c(=O)c2c1CCC(C)C2,"[-0.323008, -0.099647, -0.062363, -0.114767, 0.433467, -0.478301, -0.408264, 0.619857, -0.628579, -0.411699, 0.211753, -0.140055, -0.126316, 0.076564, -0.416896, 0.00613, 0.423989, -0.681724, -0.142863, 0.178477, -0.197382, -0.146851, 0.079647, -0.360877, -0.163838, 0.10587, 0.10587, 0.10587, 0.079895, 0.079895, 0.117684, 0.117684, 0.444908, 0.340703, 0.14753, 0.127035, 0.09291, 0.099302, 0.108715, 0.108715, 0.081834, 0.081834, 0.052633, 0.102792, 0.102792, 0.102792, 0.08314, 0.08314]"
CCCCNC(=O)C(C)S(=O)(=O)c1ncccc1Br,"[-0.329658, -0.072304, -0.153227, 0.038443, -0.393203, 0.579156, -0.649978, -0.217599, -0.337188, 1.083335, -0.630668, -0.622797, 0.007391, -0.295615, 0.104509, -0.088329, -0.073146, 0.078194, -0.063841, 0.098648, 0.098777, 0.097105, 0.063757, 0.066582, 0.077327, 0.0817, 0.072112, 0.066385, 0.324579, 0.199508, 0.113768, 0.13142, 0.117145, 0.116853, 0.152405, 0.158452]"
CC(c1ccccc1)n1nnnc1N1CC2C3CCC(O3)C2C1,"[-0.381973, 0.11946, 0.039907, -0.137691, -0.092428, -0.1007, -0.092428, -0.137691, 0.0266, -0.156503, -0.145787, -0.410407, 0.346604, -0.218836, -0.047162, -0.075193, 0.173768, -0.194333, -0.194333, 0.173768, -0.427541, -0.075193, -0.047162, 0.128489, 0.128489, 0.128489, 0.09036, 0.107185, 0.108319, 0.108227, 0.108319, 0.107185, 0.089487, 0.089487, 0.076583, 0.07915, 0.092694, 0.092694, 0.092694, 0.092694, 0.07915, 0.076583, 0.089487, 0.089487]"
Cc1nc2ccc(Br)cn2c1C(C)C[NH3+],"[-0.384348, 0.220278, -0.633808, 0.293197, -0.174192, -0.121854, 0.054414, -0.115937, -0.059527, 0.020019, -0.021111, 0.009565, -0.370284, 0.0228, -0.43608, 0.132076, 0.132076, 0.132076, 0.156412, 0.13949, 0.165476, 0.110717, 0.116416, 0.116416, 0.116416, 0.097929, 0.097929, 0.394479, 0.394479, 0.394479]"
CN(Cc1ccc(Cl)cc1)S(=O)(=O)CC#N,"[-0.225535, -0.265186, -0.057052, 0.071912, -0.117953, -0.159637, 0.152514, -0.152221, -0.159637, -0.117953, 1.188026, -0.628659, -0.628659, -0.388447, 0.403061, -0.487941, 0.122622, 0.122622, 0.122622, 0.091342, 0.091342, 0.124785, 0.137303, 0.137303, 0.124785, 0.249319, 0.249319]"
CNc1snc(C)c1C(=O)N1CCCC1C1CCC[NH+]1C,"[-0.168806, -0.254567, 0.183706, 0.108663, -0.561795, 0.345888, -0.399189, -0.332284, 0.528263, -0.658342, -0.18647, -0.01656, -0.130775, -0.185117, 0.073836, 0.069057, -0.181692, -0.138197, -0.039697, 0.053275, -0.256649, 0.11085, 0.11085, 0.11085, 0.340581, 0.138838, 0.138838, 0.138838, 0.076676, 0.076676, 0.089495, 0.089495, 0.094194, 0.094194, 0.070154, 0.092649, 0.098171, 0.098171, 0.094122, 0.094122, 0.112196, 0.112196, 0.33899, 0.142103, 0.142103, 0.142103]"
COc1c(C)cc(C([NH3+])(CC(=O)[O-])C(C)C)c(C)c1C,"[-0.127031, -0.278534, 0.122912, 0.061478, -0.352633, -0.200189, -0.054034, 0.253127, -0.492127, -0.378334, 0.737401, -0.767698, -0.824168, 0.047545, -0.366711, -0.366711, 0.071879, -0.371723, 0.005046, -0.355464, 0.100424, 0.100424, 0.100424, 0.117929, 0.117929, 0.117929, 0.114847, 0.372241, 0.372241, 0.372241, 0.135803, 0.135803, 0.063461, 0.115559, 0.115559, 0.115559, 0.115559, 0.115559, 0.115559, 0.122096, 0.122096, 0.122096, 0.118209, 0.118209, 0.118209]"
CC(C)OC(=O)C1(c2ccccc2)CC1C[NH+](C)C,"[-0.405198, 0.305912, -0.405198, -0.306632, 0.618314, -0.611712, -0.060561, 0.064006, -0.139979, -0.089902, -0.100436, -0.089902, -0.139979, -0.277022, -0.071284, -0.061615, 0.081884, -0.243937, -0.243937, 0.123704, 0.123704, 0.123704, 0.046319, 0.123704, 0.123704, 0.123704, 0.115845, 0.10816, 0.106297, 0.10816, 0.115845, 0.138577, 0.138577, 0.124845, 0.114306, 0.114306, 0.340697, 0.143836, 0.143836, 0.143836, 0.143836, 0.143836, 0.143836]"
O=C1N(C)c2n(C)ncc2C(=O)Nc2c1cccc2,"[-0.610555, 0.526731, -0.130045, -0.221646, 0.154454, 0.177488, -0.256434, -0.389084, 0.011859, -0.243164, 0.616195, -0.682706, -0.439889, 0.203223, -0.141606, -0.098465, -0.093765, -0.071326, -0.170119, 0.119093, 0.124644, 0.143598, 0.14095, 0.146627, 0.131548, 0.153866, 0.388306, 0.130595, 0.120613, 0.118567, 0.140446]"
P([O-])([O-])(=O)C(=O)C[NH2+]C(C([O-])=O)CC([O-])=O,"[1.213155, -0.919144, -0.948992, -0.918159, 0.200897, -0.466449, -0.090923, -0.197673, 0.018845, 0.614875, -0.650324, -0.742274, -0.301303, 0.704622, -0.768979, -0.724974, 0.109325, 0.109049, 0.279436, 0.263786, 0.080533, 0.064401, 0.070269]"
s1c(C(=O)NCc2occc2)cc2c1CSC2,"[0.085862, -0.137327, 0.568131, -0.706701, -0.384313, -0.055301, 0.185016, -0.172998, 0.019735, -0.207205, -0.246186, -0.15435, 0.053934, -0.001621, -0.152476, -0.165803, -0.151227, 0.343578, 0.086795, 0.108779, 0.126569, 0.14845, 0.162873, 0.153793, 0.126032, 0.125153, 0.120358, 0.12045]"
COC(=O)c1csc2cc(-c3cnccn3)cnc12,"[-0.127836, -0.250465, 0.623701, -0.618421, -0.16494, -0.130284, 0.131022, -0.034019, -0.09833, -0.016666, 0.187062, 0.025254, -0.336274, 0.055282, 0.065406, -0.352243, 0.088418, -0.391234, 0.208177, 0.112118, 0.112118, 0.112118, 0.199577, 0.158642, 0.124385, 0.113103, 0.114736, 0.089592]"
O=C(c1c2c([nH]c1C)cccc2)C[NH2+]C(c1c(OC)cccc1)C,"[-0.556881, 0.465693, -0.280302, -0.00232, 0.162319, -0.314329, 0.317698, -0.425529, -0.19208, -0.109772, -0.122642, -0.136364, -0.139274, -0.218269, 0.170351, -0.095767, 0.218155, -0.208189, -0.133615, -0.235474, -0.065498, -0.136252, -0.110975, -0.395556, 0.379565, 0.157113, 0.146964, 0.153482, 0.132266, 0.10658, 0.103757, 0.098971, 0.139999, 0.150387, 0.336017, 0.338333, 0.094421, 0.117243, 0.105858, 0.10579, 0.130525, 0.11377, 0.107564, 0.116257, 0.134781, 0.136643, 0.138585]"
s1c2nc3c(cc(C([O-])=O)cc3)c(=O)n2cc1C(C)C,"[0.038603, 0.301469, -0.518698, 0.262678, -0.14907, -0.070176, -0.066768, 0.690774, -0.821194, -0.820154, -0.055553, -0.172017, 0.522631, -0.606434, -0.097989, -0.092366, -0.003564, 0.110319, -0.367683, -0.366613, 0.109636, 0.11783, 0.130892, 0.159516, 0.080343, 0.111609, 0.111286, 0.119217, 0.111389, 0.119013, 0.111073]"
S1(=O)(=O)CC(OP(=O)(c2ccccc2)c2ccccc2)CC1,"[1.150919, -0.593031, -0.592082, -0.382583, 0.267305, -0.429739, 0.998154, -0.689108, -0.195893, -0.069242, -0.083663, -0.068578, -0.086663, -0.054254, -0.173888, -0.063055, -0.090515, -0.071216, -0.089818, -0.060162, -0.163648, -0.296074, 0.14744, 0.149296, 0.054923, 0.094601, 0.097276, 0.098535, 0.098958, 0.115212, 0.098577, 0.096727, 0.096033, 0.097947, 0.111935, 0.088405, 0.116826, 0.135082, 0.139063]"
c1ccc(-c2ccc(C34C[NH2+]CC(CO3)O4)cc2)cc1,"[-0.109026, -0.093903, -0.146722, 0.057229, 0.061911, -0.134554, -0.111627, -0.029198, 0.396117, -0.151158, -0.193005, -0.049107, 0.118565, 0.00651, -0.421142, -0.353336, -0.111627, -0.134554, -0.146722, -0.093903, 0.106754, 0.107245, 0.110339, 0.115113, 0.120086, 0.14295, 0.14295, 0.371967, 0.371967, 0.131238, 0.131238, 0.110128, 0.112247, 0.112247, 0.120086, 0.115113, 0.110339, 0.107245]"
O=C(c1cccc(C(=O)N2CCCCC2)c1F)N1CCCCC1,"[-0.680244, 0.50495, -0.157724, -0.082777, -0.096869, -0.082777, -0.157724, 0.50495, -0.680244, -0.129614, -0.024116, -0.145078, -0.122981, -0.145078, -0.024116, 0.249384, -0.134988, -0.129614, -0.024116, -0.145078, -0.122981, -0.145078, -0.024116, 0.135587, 0.123806, 0.135587, 0.079956, 0.079956, 0.08364, 0.08364, 0.073071, 0.073071, 0.08364, 0.08364, 0.079956, 0.079956, 0.079956, 0.079956, 0.08364, 0.08364, 0.073071, 0.073071, 0.08364, 0.08364, 0.079956, 0.079956]"
COc1cccc(OC)c1C(=O)Nc1nnc(C2=COCCO2)o1,"[-0.128076, -0.21231, 0.283706, -0.279999, -0.008454, -0.279999, 0.283706, -0.21231, -0.128076, -0.317948, 0.628628, -0.611165, -0.454144, 0.556278, -0.432597, -0.368639, 0.333312, 0.012717, -0.00041, -0.182893, 0.011963, 0.015613, -0.25816, -0.235022, 0.10958, 0.10958, 0.10958, 0.135302, 0.12197, 0.135302, 0.10958, 0.10958, 0.10958, 0.38745, 0.142819, 0.100764, 0.100764, 0.101211, 0.101211]"
OCC1CC(O)C(O)C(OC2C(O)C[NH2+]C(CO)C2O)O1,"[-0.625763, 0.072491, 0.183476, -0.270737, 0.183476, -0.652365, 0.078651, -0.542528, 0.291318, -0.352159, 0.055036, 0.162535, -0.578454, -0.059202, -0.207253, 0.045036, 0.061262, -0.605309, 0.144911, -0.576576, -0.376905, 0.414675, 0.070602, 0.070602, 0.054462, 0.107987, 0.107987, 0.054462, 0.453257, 0.084153, 0.451166, 0.071781, 0.109951, 0.06842, 0.351531, 0.123136, 0.123136, 0.370531, 0.370531, 0.104784, 0.074727, 0.074727, 0.40844, 0.071044, 0.376967]"
[NH+]1(C)CC2C(C)c3c4c([nH]c3CC2CC1)ccc(C)c4,"[0.03894, -0.247303, -0.064215, -0.065621, 0.057879, -0.362635, -0.161358, -0.040741, 0.15109, -0.338425, 0.161542, -0.22047, 0.009761, -0.182396, -0.039361, -0.203813, -0.1933, 0.121894, -0.367819, -0.219527, 0.345095, 0.138506, 0.143314, 0.141287, 0.10893, 0.113049, 0.079475, 0.055832, 0.110587, 0.107812, 0.105896, 0.359468, 0.104345, 0.097309, 0.062398, 0.106147, 0.086138, 0.111707, 0.11093, 0.123995, 0.105975, 0.113536, 0.110408, 0.113937, 0.109799]"
[NH3+]C(C1=CCCCCC1)c1ccc(Br)s1,"[-0.460721, 0.12426, 0.005255, -0.164308, -0.101842, -0.1184, -0.129527, -0.109167, -0.151623, -0.038554, -0.139369, -0.158166, 0.005917, -0.054267, 0.052242, 0.394251, 0.394251, 0.394251, 0.126051, 0.104359, 0.078032, 0.078032, 0.066231, 0.066231, 0.065402, 0.065402, 0.069103, 0.069103, 0.083294, 0.083294, 0.148154, 0.152827]"
Cn1cccc1C(=O)OCC(C)(C)C1OCC(C)(C)CO1,"[-0.227962, 0.085422, -0.058988, -0.2141, -0.177611, -0.082092, 0.566719, -0.628589, -0.258491, 0.017024, 0.113445, -0.37628, -0.37628, 0.307115, -0.349176, 0.0188, 0.158539, -0.388079, -0.388079, 0.0188, -0.349176, 0.122398, 0.122398, 0.122398, 0.140948, 0.137424, 0.137905, 0.074306, 0.074306, 0.113262, 0.113262, 0.113262, 0.113262, 0.113262, 0.113262, 0.021727, 0.071593, 0.071593, 0.111547, 0.111547, 0.111547, 0.111547, 0.111547, 0.111547, 0.071593, 0.071593]"
Cc1ccc(Nc2nnc(C(O)C(O)C(O)CO)s2)cc1,"[-0.374821, 0.144668, -0.150414, -0.191048, 0.223988, -0.350687, 0.329648, -0.381839, -0.306015, 0.10804, 0.155715, -0.582842, 0.118373, -0.610039, 0.136427, -0.616454, 0.058993, -0.629436, -0.009327, -0.191048, -0.150414, 0.117596, 0.117596, 0.117596, 0.115887, 0.122119, 0.369287, 0.093389, 0.416621, 0.050913, 0.41953, 0.067751, 0.460671, 0.067249, 0.067249, 0.427074, 0.122119, 0.115887]"
O=C(Cn1ncc(=O)c2ccccc12)Oc1cc(Cl)ccc1Cl,"[-0.560905, 0.64872, -0.230023, 0.128584, -0.171088, -0.096882, 0.408212, -0.637845, -0.101748, -0.081215, -0.099035, -0.044331, -0.188539, 0.139675, -0.27257, 0.214339, -0.243421, 0.16797, -0.131413, -0.150502, -0.114032, 0.039731, -0.091537, 0.170916, 0.170916, 0.133261, 0.117332, 0.122802, 0.124986, 0.153404, 0.179302, 0.146597, 0.148339]"
P([O-])([O-])(=O)c1ccc([C@@]([NH3+])(C([O-])=O)C2CC2)cc1,"[1.317547, -1.021017, -1.021017, -1.019714, -0.175398, -0.087317, -0.14832, 0.020689, 0.110747, -0.451802, 0.611767, -0.724771, -0.697214, -0.070458, -0.230105, -0.230105, -0.14832, -0.087317, 0.100933, 0.105094, 0.357467, 0.357467, 0.357467, 0.097041, 0.117657, 0.117657, 0.117657, 0.117657, 0.105094, 0.100933]"
COc1ccc(OC)c(C(C)(C)C2CC[NH2+]C2)c1,"[-0.128021, -0.261273, 0.237081, -0.228375, -0.216011, 0.181323, -0.182424, -0.140996, -0.019682, 0.186026, -0.394365, -0.394365, -0.041706, -0.183563, 0.006724, -0.1984, -0.031162, -0.26043, 0.103115, 0.103115, 0.103115, 0.125531, 0.1251, 0.10196, 0.10196, 0.10196, 0.11078, 0.11078, 0.11078, 0.11078, 0.11078, 0.11078, 0.070671, 0.096255, 0.096255, 0.096393, 0.096393, 0.376897, 0.376897, 0.103469, 0.103469, 0.122381]"
S1C(c2cc3c(cc2)OCO3)([C@H]2COC(=O)C2)SCCC1,"[-0.147663, 0.067743, 0.031452, -0.24934, 0.170377, 0.158231, -0.195506, -0.156006, -0.280146, 0.222177, -0.278119, -0.03586, 0.034256, -0.311262, 0.662185, -0.641052, -0.335933, -0.118151, -0.142778, -0.110054, -0.133189, 0.126667, 0.146105, 0.11744, 0.09091, 0.089916, 0.101214, 0.093403, 0.096218, 0.135456, 0.173123, 0.092299, 0.127863, 0.085518, 0.089307, 0.12864, 0.09456]"
CN(C)C(=O)Oc1c(-n2cncn2)cnn1-c1cccc(Cl)n1,"[-0.225496, -0.090097, -0.225496, 0.655101, -0.62762, -0.301619, 0.229928, -0.051692, 0.17598, 0.123262, -0.495197, 0.178766, -0.376195, -0.022423, -0.335194, 0.033163, 0.334756, -0.220994, 0.022568, -0.201018, 0.32583, -0.120064, -0.467599, 0.123406, 0.123406, 0.123406, 0.123406, 0.123406, 0.123406, 0.155685, 0.151574, 0.16529, 0.163511, 0.139852, 0.165004]"
CC(=O)N1CCC(c2nn(CC[NH2+]CC(C)(C)C)c3nccnc23)C1,"[-0.481205, 0.597331, -0.729714, -0.14375, -0.014508, -0.161688, -0.015117, 0.110914, -0.340383, 0.095161, -0.087195, -0.02497, -0.18527, -0.072421, 0.244655, -0.395032, -0.395032, -0.395032, 0.200006, -0.363189, 0.08066, 0.041291, -0.307142, 0.047165, -0.043758, 0.15463, 0.15463, 0.15463, 0.078241, 0.078241, 0.089861, 0.089861, 0.092177, 0.128458, 0.128458, 0.118869, 0.118869, 0.348776, 0.348776, 0.111144, 0.111144, 0.116723, 0.116723, 0.116723, 0.116723, 0.116723, 0.116723, 0.116723, 0.116723, 0.116723, 0.115714, 0.111257, 0.07699, 0.07699]"
CC[NH+]1CCc2cc(OC)c(OC)cc2C1C(NC(C)=O)C(C)C,"[-0.357347, 0.004907, -0.045296, -0.028606, -0.190117, 0.075645, -0.280923, 0.164215, -0.207074, -0.127077, 0.140702, -0.280137, -0.127077, -0.224425, -0.009625, 0.024994, 0.08057, -0.446472, 0.679577, -0.499205, -0.74096, 0.06768, -0.365461, -0.365461, 0.127826, 0.127826, 0.127826, 0.10944, 0.10944, 0.319819, 0.119602, 0.119602, 0.114827, 0.114827, 0.141494, 0.103903, 0.103903, 0.103903, 0.103903, 0.103903, 0.103903, 0.147688, 0.125071, 0.072222, 0.340151, 0.166643, 0.166643, 0.166643, 0.063624, 0.108724, 0.108724, 0.108724, 0.108724, 0.108724, 0.108724]"
Ic1c(N=C=S)ccc(CC2=NCCN2)c1,"[-0.055623, -0.017409, 0.201659, -0.16694, 0.257804, -0.315454, -0.143951, -0.12327, 0.135404, -0.268644, 0.435129, -0.639594, 0.018406, 0.014648, -0.446953, -0.17179, 0.14851, 0.116965, 0.126048, 0.136844, 0.076146, 0.072469, 0.063524, 0.068888, 0.336046, 0.141136]"
c1csc(C(c2nccs2)[NH+]2CC[NH2+]CC2)c1,"[-0.11324, -0.163861, 0.073279, -0.074012, 0.02771, 0.10386, -0.375136, 0.045566, -0.203282, 0.104683, -0.039178, -0.078731, -0.03351, -0.18066, -0.03351, -0.078731, -0.135723, 0.139397, 0.173067, 0.171999, 0.130837, 0.193761, 0.313323, 0.144151, 0.144151, 0.138515, 0.138515, 0.372846, 0.372846, 0.138515, 0.138515, 0.144151, 0.144151, 0.155737]"
Fc1cc2c(C3CC[NH2+]CC3)csc2c(F)c1F,"[-0.132011, 0.200419, -0.264448, 0.054927, 0.028856, 0.008558, -0.188292, 0.001319, -0.194724, -0.000186, -0.192963, -0.227921, 0.072309, -0.130587, 0.168524, -0.11596, 0.052682, -0.106416, 0.163488, 0.076679, 0.101, 0.101, 0.102168, 0.102168, 0.368283, 0.368283, 0.102168, 0.102168, 0.101, 0.101, 0.176506]"
s1c2c(nc1-c1c(C([O-])=O)sc3c1CC[NH2+]C3)cccc2,"[-0.016369, -0.012493, 0.170235, -0.377089, 0.197362, -0.056019, -0.148535, 0.716691, -0.791965, -0.790383, 0.102535, -0.070516, 0.036741, -0.17978, -0.004089, -0.192223, -0.0243, -0.167352, -0.096733, -0.095834, -0.135088, 0.10877, 0.100955, 0.109254, 0.109263, 0.366571, 0.392214, 0.128928, 0.131641, 0.133485, 0.109505, 0.113313, 0.131303]"
Cc1nc(N2CCCC3(CNC(=O)O3)C2)c2c(C)noc2n1,"[-0.442105, 0.533155, -0.535256, 0.382086, -0.095291, -0.031307, -0.136976, -0.21764, 0.289526, -0.050991, -0.438668, 0.753048, -0.737246, -0.38264, -0.124868, -0.28702, 0.299862, -0.41036, -0.344988, -0.102967, 0.415635, -0.610053, 0.146619, 0.146619, 0.146619, 0.093395, 0.093395, 0.096614, 0.096614, 0.103753, 0.103753, 0.096364, 0.096364, 0.393712, 0.104795, 0.104795, 0.15055, 0.15055, 0.15055]"
Cc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N,"[-0.420194, 0.397689, -0.464989, 0.385266, -0.034154, -0.178889, 0.135981, -0.171937, -0.054327, -0.238423, 0.309782, -0.170748, -0.285877, -0.378259, 0.591938, -0.648015, -0.273057, 0.354474, -0.523958, 0.15474, 0.15474, 0.15474, 0.129883, 0.129883, 0.118682, 0.117755, 0.150812, 0.156154, 0.400309]"
O=C1CC(C(=O)N2CCOCC2)Cc2c(F)cccc21,"[-0.581407, 0.511989, -0.278168, -0.085252, 0.504878, -0.645373, -0.165571, -0.076582, 0.040556, -0.346593, 0.040556, -0.076582, -0.182, 0.003936, 0.236059, -0.15212, -0.194507, -0.071844, -0.104747, -0.08214, 0.131005, 0.131005, 0.108862, 0.101757, 0.101757, 0.077571, 0.077571, 0.077571, 0.077571, 0.101757, 0.101757, 0.111177, 0.111177, 0.156551, 0.124574, 0.11325]"
O=C(Oc1c(OC)cc(/C=C2\N(C)C(NC(=O)C)=NC2=O)cc1)C,"[-0.635632, 0.734245, -0.304032, 0.136141, 0.170812, -0.203264, -0.131841, -0.271034, 0.128819, -0.122745, 0.009271, -0.101163, -0.222379, 0.54664, -0.448591, 0.715424, -0.602286, -0.510845, -0.691991, 0.559687, -0.626621, -0.156644, -0.168395, -0.525043, 0.111767, 0.111767, 0.111767, 0.147404, 0.142998, 0.126824, 0.126824, 0.126824, 0.381299, 0.173657, 0.173657, 0.173657, 0.120726, 0.150999, 0.180433, 0.180433, 0.180433]"
O=C1NN=C2C=C(Br)C=C(Br)C12,"[-0.619218, 0.578134, -0.269263, -0.306224, 0.239574, -0.233555, 0.150852, -0.100693, -0.218214, 0.150479, -0.094577, -0.231416, 0.397156, 0.165321, 0.160496, 0.231149]"
CCC(C)(C)C(=O)c1cc2c(cc1Cl)NC(=O)C2,"[-0.316496, -0.116689, 0.113059, -0.375916, -0.375916, 0.450474, -0.533696, -0.115764, -0.137811, 0.035903, 0.208024, -0.263477, 0.132896, -0.102522, -0.415014, 0.629087, -0.67326, -0.328202, 0.102753, 0.102753, 0.102753, 0.067548, 0.067548, 0.116569, 0.116569, 0.116569, 0.116569, 0.116569, 0.116569, 0.141196, 0.16636, 0.401149, 0.166923, 0.166923]"
CCOc1ccnc(Br)c1Br,"[-0.362301, 0.111505, -0.228143, 0.28674, -0.278894, 0.151081, -0.431988, 0.232442, -0.117139, -0.093963, -0.058039, 0.11892, 0.11892, 0.11892, 0.080595, 0.080595, 0.161054, 0.109693]"
COc1ccc(C(C)(O)C2CCC[NH2+]C2)c(Cl)c1,"[-0.131908, -0.240046, 0.282774, -0.243233, -0.087741, -0.094509, 0.352551, -0.415532, -0.615399, -0.091118, -0.169024, -0.153793, -0.001581, -0.192134, -0.02949, 0.132983, -0.095651, -0.293471, 0.108011, 0.108011, 0.108011, 0.132499, 0.121941, 0.124836, 0.124836, 0.124836, 0.418712, 0.067297, 0.082099, 0.082099, 0.089983, 0.089983, 0.096502, 0.096502, 0.373016, 0.373016, 0.105841, 0.105841, 0.152456]"
CCC(C)(C)C(=O)N1C(C(=O)[O-])CC2CCCCC12,"[-0.326027, -0.116363, 0.11997, -0.378991, -0.378991, 0.484424, -0.664794, -0.193693, 0.001897, 0.678813, -0.785344, -0.860689, -0.198707, -0.005555, -0.155042, -0.125754, -0.115858, -0.194105, 0.101991, 0.100763, 0.100763, 0.100763, 0.070964, 0.070964, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.070816, 0.101255, 0.101255, 0.065556, 0.075663, 0.075663, 0.068336, 0.068336, 0.071278, 0.071278, 0.080991, 0.080991, 0.046044]"
s1c(-c2scc(N)c2N)c2c(c1)OCCO2,"[0.033204, -0.093323, -0.138752, -0.025742, -0.34848, 0.194594, -0.707354, 0.157799, -0.670204, 0.102546, 0.153478, -0.322407, -0.259866, 0.018581, 0.022898, -0.256522, 0.170642, 0.351826, 0.351826, 0.345128, 0.345128, 0.186653, 0.097158, 0.097158, 0.097016, 0.097016]"
N#CC1(c2ccccc2)CC(Nc2ccc(OCCO)nc2)C1,"[-0.545517, 0.329321, 0.091672, 0.044222, -0.145372, -0.090612, -0.101608, -0.090612, -0.145372, -0.239211, 0.183224, -0.450842, 0.16344, -0.133505, -0.236066, 0.394864, -0.291799, 0.024728, 0.107516, -0.638563, -0.479113, -0.006214, -0.239211, 0.119914, 0.109621, 0.108456, 0.109621, 0.119914, 0.118205, 0.118205, 0.048047, 0.32208, 0.126971, 0.145241, 0.071592, 0.071592, 0.064836, 0.064836, 0.433064, 0.106023, 0.118205, 0.118205]"
CS(=O)(=O)c1nsc(NC(=O)c2ccccc2F)n1,"[-0.554639, 1.187923, -0.647441, -0.645653, 0.208021, -0.405788, 0.205296, 0.361338, -0.386621, 0.590514, -0.541042, -0.188532, -0.080258, -0.116246, -0.041551, -0.228056, 0.293254, -0.150081, -0.463494, 0.215901, 0.237122, 0.213715, 0.387515, 0.143074, 0.122171, 0.123979, 0.159579]"
Nc1cc(S(=O)(=O)[O-])c2cccc(O)c2c1O,"[-0.710774, 0.157774, -0.16544, -0.185755, 1.314512, -0.786597, -0.786597, -0.789603, 0.08311, -0.197088, -0.065752, -0.270917, 0.305472, -0.51056, -0.152803, 0.20034, -0.513596, 0.347092, 0.347092, 0.137536, 0.101396, 0.111706, 0.144829, 0.470674, 0.413949]"
[NH3+]Cc1c(Cl)c(Cl)c(Cl)c(C[NH3+])c1Cl,"[-0.427819, -0.004658, -0.036796, 0.075426, -0.045519, 0.030082, -0.062057, 0.075426, -0.045519, -0.036796, -0.004658, -0.427819, 0.075524, -0.056071, 0.39554, 0.39554, 0.39554, 0.129502, 0.129502, 0.129502, 0.129502, 0.39554, 0.39554, 0.39554]"
CC1CC([NH2+]C2CC2)c2cc(F)cc(F)c2S1,"[-0.360078, 0.099744, -0.221728, 0.115239, -0.226055, 0.096811, -0.25294, -0.25294, 0.066001, -0.302535, 0.342073, -0.157927, -0.363387, 0.299124, -0.14685, -0.127953, -0.133191, 0.12132, 0.12132, 0.12132, 0.076595, 0.10826, 0.10826, 0.113162, 0.366302, 0.366302, 0.113207, 0.137011, 0.137011, 0.137011, 0.137011, 0.16543, 0.197072]"
O=C(OCC)c1cncc(/C=C/c2c(N)ncc(C)c2)c1,"[-0.617235, 0.609118, -0.277996, 0.12505, -0.364629, -0.118052, 0.102197, -0.401767, 0.080347, 0.067932, -0.150229, -0.10814, -0.048144, 0.408865, -0.702245, -0.541919, 0.049101, 0.080883, -0.36412, -0.139403, -0.07757, 0.073078, 0.07321, 0.12126, 0.118117, 0.118492, 0.10397, 0.110647, 0.120943, 0.129083, 0.358108, 0.361524, 0.090742, 0.118054, 0.115175, 0.116945, 0.12411, 0.134495]"
Clc1c(Cl)ccc(CC(=O)N([C@@H](C(C)C)C[NH2+]C)C)c1,"[-0.114856, 0.097488, 0.081635, -0.116862, -0.136628, -0.142199, 0.144922, -0.320482, 0.548653, -0.67177, -0.157054, 0.038578, 0.066934, -0.373511, -0.374192, -0.073977, -0.120032, -0.211339, -0.213391, -0.210067, 0.140132, 0.131544, 0.159376, 0.133581, 0.093496, 0.061214, 0.110478, 0.120428, 0.114273, 0.115108, 0.116624, 0.111249, 0.133715, 0.113399, 0.316212, 0.367089, 0.136159, 0.144097, 0.141766, 0.114833, 0.121002, 0.112013, 0.150363]"
CC(c1cccs1)n1c(N)cc2ccccc2c1=O,"[-0.376165, 0.161795, -0.02936, -0.156366, -0.125665, -0.194768, 0.028876, -0.214887, 0.40482, -0.693804, -0.419606, 0.13984, -0.168385, -0.073689, -0.135304, -0.088251, -0.138208, 0.488841, -0.616767, 0.121469, 0.121469, 0.121469, 0.10156, 0.133902, 0.129719, 0.159501, 0.370168, 0.370168, 0.148127, 0.115242, 0.107868, 0.107585, 0.098803]"
CC(NC(=O)C(C)(C)C#N)c1ccc(CNC(=O)C(C)(C)C#N)cc1,"[-0.376346, 0.16403, -0.408409, 0.548566, -0.68949, 0.098483, -0.386433, -0.380646, 0.341337, -0.522308, 0.035244, -0.133099, -0.146869, 0.06054, -0.028929, -0.376522, 0.540798, -0.692012, 0.098655, -0.376864, -0.383553, 0.339959, -0.522841, -0.13925, -0.13253, 0.124699, 0.118805, 0.12472, 0.065812, 0.352744, 0.137464, 0.151695, 0.142802, 0.124928, 0.141605, 0.136077, 0.119549, 0.116348, 0.089189, 0.107984, 0.366858, 0.142134, 0.117451, 0.133618, 0.142668, 0.140499, 0.13799, 0.116221, 0.116627]"
O=c1n(Cc2ccccc2)ncc(-n2nnc(C(=O)C)c2C)c1,"[-0.637508, 0.49153, 0.07599, -0.099064, 0.075751, -0.146999, -0.092632, -0.101904, -0.092632, -0.146999, -0.200605, -0.04673, 0.182952, 0.062597, -0.123629, -0.249413, -0.080111, 0.564302, -0.586012, -0.485547, 0.222894, -0.419729, -0.271791, 0.116251, 0.116251, 0.109383, 0.109525, 0.108111, 0.109525, 0.109383, 0.153069, 0.163794, 0.163794, 0.163794, 0.163768, 0.163768, 0.163768, 0.191104]"
CCC1C=CCN1C(=O)c1c[nH]c(CSc2ccccc2)nc1=O,"[-0.319694, -0.130672, 0.139664, -0.169076, -0.119709, -0.017361, -0.179009, 0.530614, -0.671815, -0.262959, 0.138123, -0.275476, 0.469012, -0.267287, -0.123497, 0.053758, -0.134321, -0.083239, -0.088336, -0.083239, -0.134321, -0.597813, 0.581523, -0.68099, 0.103992, 0.103992, 0.103992, 0.079836, 0.079836, 0.063661, 0.134939, 0.133174, 0.077798, 0.077798, 0.169733, 0.375497, 0.168997, 0.168997, 0.123565, 0.11395, 0.108847, 0.11395, 0.123565]"
[NH3+]CCc1csc(-c2[nH]c(=O)[nH]c(=O)c2F)n1,"[-0.45153, 0.060995, -0.22649, 0.237963, -0.258054, 0.138447, 0.097123, 0.138687, -0.398661, 0.728781, -0.690583, -0.458613, 0.521061, -0.620133, 0.029207, -0.110139, -0.377389, 0.394935, 0.408485, 0.4045, 0.0975, 0.091643, 0.123614, 0.118501, 0.205239, 0.378057, 0.416854]"
P([O-])([O-])(=O)C(F)c1ccc(CP([O-])([O-])=O)cc1,"[1.279396, -1.016503, -1.016503, -1.01576, -0.049359, -0.195466, 0.048829, -0.158228, -0.168033, 0.153227, -0.449619, 1.370639, -1.048378, -1.048378, -1.023845, -0.168033, -0.158228, 0.05217, 0.10183, 0.102904, 0.101303, 0.101303, 0.102904, 0.10183]"
COc1c(F)cccc1NCc1cccc(F)c1O,"[-0.126802, -0.253576, 0.010593, 0.205625, -0.146683, -0.283181, -0.060168, -0.24268, 0.163012, -0.37928, 0.013873, -0.020284, -0.149371, -0.105891, -0.22204, 0.160085, -0.147499, 0.16156, -0.509799, 0.101156, 0.101156, 0.101156, 0.142472, 0.113437, 0.117219, 0.283869, 0.070946, 0.070946, 0.114645, 0.113324, 0.147988, 0.454189]"
OCc1cn(C2c3ccccc3C3(CC[NH2+]CC3)C2O)nn1,"[-0.62885, 0.094188, 0.124577, -0.164522, 0.157715, -0.008264, -0.010276, -0.131225, -0.101958, -0.097487, -0.139299, 0.008874, 0.046951, -0.207555, 0.00278, -0.201577, 0.00278, -0.207555, 0.164872, -0.583173, -0.179652, -0.367361, 0.455856, 0.072329, 0.072329, 0.185232, 0.124836, 0.11635, 0.109808, 0.109637, 0.119241, 0.105278, 0.105278, 0.104232, 0.104232, 0.375085, 0.375085, 0.104232, 0.104232, 0.105278, 0.105278, 0.066711, 0.405474]"
CCOC(=O)C1CC(C)=[N+](CCC2=c3ccccc3=NC2)C1C,"[-0.363671, 0.119904, -0.281827, 0.625597, -0.602491, -0.162063, -0.257222, 0.408236, -0.457184, -0.007048, -0.053645, -0.202986, 0.113598, -0.0552, -0.106151, -0.108539, -0.043185, -0.189198, 0.261266, -0.56907, -0.070516, 0.141168, -0.393168, 0.119582, 0.119582, 0.119582, 0.072929, 0.072929, 0.155544, 0.16244, 0.16244, 0.180539, 0.180539, 0.180539, 0.12822, 0.12822, 0.112306, 0.112306, 0.114839, 0.115711, 0.118337, 0.124864, 0.141697, 0.141697, 0.086619, 0.133978, 0.133978, 0.133978]"
P([O-])([O-])(=O)C/C=C/Cn1c(=O)[nH]c(=O)c(F)c1,"[1.354939, -1.008104, -1.008104, -1.038058, -0.416427, -0.020579, -0.199815, -0.016441, -0.099996, 0.627163, -0.619639, -0.456824, 0.489797, -0.573029, 0.037722, -0.125593, -0.032992, 0.100991, 0.100991, 0.088069, 0.108436, 0.095396, 0.095396, 0.357152, 0.159547]"
[NH3+][C@@H]1CC(=Cc2ccccc2)c2n[nH]c(C(F)(F)F)c2C1,"[-0.4772, 0.21816, -0.231775, 0.046137, -0.18026, 0.110837, -0.15078, -0.092939, -0.110089, -0.092939, -0.15078, 0.088163, -0.340668, -0.068358, -0.123506, 0.76558, -0.248816, -0.248816, -0.248816, -0.013092, -0.217663, 0.400031, 0.400031, 0.400031, 0.085697, 0.113074, 0.113074, 0.108849, 0.113201, 0.104844, 0.105407, 0.104844, 0.113201, 0.36981, 0.117762, 0.117762]"
O=C(NO)[C@H]1ON=C(c2c(OCC)cccc2)C1,"[-0.63221, 0.516283, -0.23165, -0.449979, 0.091398, -0.201319, -0.302538, 0.233907, -0.092626, 0.240996, -0.232468, 0.117198, -0.365541, -0.247515, -0.049258, -0.139781, -0.099017, -0.254482, 0.356301, 0.435631, 0.105587, 0.066909, 0.066909, 0.118501, 0.118501, 0.118501, 0.131114, 0.111333, 0.112843, 0.106169, 0.125151, 0.125151]"
CC(NC(=O)C(C)(C)[NH3+])c1cn(C)c2ccccc12,"[-0.386912, 0.214369, -0.409557, 0.49786, -0.638565, 0.273967, -0.426233, -0.426233, -0.510168, -0.11783, -0.103834, 0.012841, -0.220171, 0.103137, -0.195533, -0.116227, -0.140003, -0.135042, -0.033355, 0.119232, 0.119232, 0.119232, 0.067108, 0.331223, 0.141548, 0.141548, 0.141548, 0.141548, 0.141548, 0.141548, 0.40939, 0.40939, 0.40939, 0.14004, 0.118178, 0.118178, 0.118178, 0.119587, 0.103952, 0.103168, 0.102719]"
CSc1cc(C(=O)NC2CCC([NH+](C)C)C2)ccc1F,"[-0.345774, -0.112468, -0.048558, -0.112134, -0.065338, 0.563343, -0.684135, -0.435938, 0.194215, -0.191338, -0.188246, 0.117647, 0.085625, -0.257252, -0.257252, -0.261246, -0.073031, -0.209791, 0.271851, -0.158126, 0.144592, 0.144592, 0.144592, 0.126343, 0.343316, 0.061524, 0.094239, 0.094239, 0.104281, 0.104281, 0.080134, 0.331191, 0.144715, 0.144715, 0.144715, 0.144715, 0.144715, 0.144715, 0.11668, 0.11668, 0.137127, 0.155848]"
C=CCN1C(=O)Oc2ccc(Cl)cc2[C@@H]1NC(=O)OCC,"[-0.33715, -0.062195, -0.008346, -0.248814, 0.697334, -0.68686, -0.291656, 0.226078, -0.168658, -0.136621, 0.139395, -0.143134, -0.168228, -0.065729, 0.246493, -0.51074, 0.744072, -0.683898, -0.330907, 0.13224, -0.365716, 0.142566, 0.142566, 0.108385, 0.101339, 0.101339, 0.15486, 0.142096, 0.157178, 0.107163, 0.375016, 0.067243, 0.067243, 0.118681, 0.118681, 0.118681]"
Cc1cc(C)n(-c2nc(C)c(Br)c(=O)[nH]2)n1,"[-0.39315, 0.312997, -0.350605, 0.238187, -0.41845, 0.008348, 0.505477, -0.547158, 0.367032, -0.407011, -0.198893, -0.060698, 0.579551, -0.648929, -0.396193, -0.455227, 0.138847, 0.138847, 0.138847, 0.178447, 0.154575, 0.154575, 0.154575, 0.147498, 0.147498, 0.147498, 0.363515]"
Cn1c(=O)c(C#N)c(N)c2c3c(sc12)COC(C)(C)C3,"[-0.217436, -0.051097, 0.496988, -0.669996, -0.313182, 0.370885, -0.579048, 0.350494, -0.576961, -0.178543, 0.057018, -0.08341, 0.044592, 0.104395, 0.056064, -0.36923, 0.39238, -0.432597, -0.432597, -0.264023, 0.128204, 0.128204, 0.128204, 0.373899, 0.373899, 0.083913, 0.083913, 0.125747, 0.125747, 0.125747, 0.125747, 0.125747, 0.125747, 0.120292, 0.120292]"
CN(C)C(=O)c1cc(OC2CC2)cnc1Br,"[-0.225549, -0.033585, -0.225549, 0.485148, -0.675813, -0.085004, -0.161518, 0.232872, -0.252221, 0.154617, -0.265286, -0.265286, -0.012013, -0.360976, 0.201394, -0.117321, 0.117862, 0.117862, 0.117862, 0.117862, 0.117862, 0.117862, 0.175254, 0.083687, 0.129841, 0.129841, 0.129841, 0.129841, 0.120609]"
CC1CCCN(c2nc3ccccc3c(=O)n2CC(=O)[O-])C1,"[-0.361626, 0.054235, -0.15363, -0.138684, -0.00553, -0.269726, 0.453036, -0.513109, 0.249027, -0.173304, -0.055818, -0.104571, -0.076925, -0.146214, 0.512327, -0.63665, -0.154288, -0.17999, 0.717615, -0.778, -0.842375, -0.048456, 0.103752, 0.103752, 0.103752, 0.040906, 0.071225, 0.071225, 0.080752, 0.080752, 0.060528, 0.060528, 0.12799, 0.117785, 0.114865, 0.112959, 0.1248, 0.1248, 0.076141, 0.076141]"
Cn1c(=O)on(C(=O)n2oc(=O)n(C)c2=O)c1=O,"[-0.195189, -0.188447, 0.66191, -0.527844, -0.193388, -0.138471, 0.612065, -0.492756, -0.138471, -0.193388, 0.66191, -0.527844, -0.188447, -0.195189, 0.597149, -0.507049, 0.597149, -0.507049, 0.143891, 0.143891, 0.143891, 0.143891, 0.143891, 0.143891]"
COC1C=CCC(C#N)(c2ccccc2)C1(C#N)C#N,"[-0.127432, -0.281713, 0.15655, -0.198114, -0.063706, -0.188566, 0.06015, 0.27791, -0.446312, 0.03859, -0.139437, -0.078536, -0.09255, -0.078536, -0.139437, -0.002095, 0.285801, -0.40156, 0.285801, -0.40156, 0.104519, 0.104519, 0.104519, 0.099207, 0.138056, 0.126276, 0.134122, 0.134122, 0.124566, 0.113216, 0.113851, 0.113216, 0.124566]"
Clc1cc2c(cc1)NC(=O)C1(C(=O)OCC)C2(C)C1,"[-0.150885, 0.140228, -0.192057, -0.021836, 0.183556, -0.167159, -0.15857, -0.402831, 0.583271, -0.663907, -0.190825, 0.616734, -0.607001, -0.276636, 0.120749, -0.363616, 0.178018, -0.382775, -0.269886, 0.139184, 0.144206, 0.142179, 0.388818, 0.073037, 0.079957, 0.11951, 0.123263, 0.118493, 0.127773, 0.133954, 0.129952, 0.149982, 0.155116]"
CC(CSc1nc(N)c2ccsc2n1)C(N)=O,"[-0.346923, -0.049071, -0.149162, -0.136946, 0.393172, -0.593484, 0.48857, -0.632916, -0.148528, -0.128732, -0.179157, 0.048704, 0.195434, -0.49875, 0.6393, -0.71406, -0.709964, 0.117153, 0.117153, 0.117153, 0.100246, 0.099387, 0.099387, 0.383277, 0.383277, 0.144838, 0.170645, 0.394997, 0.394997]"
CC(C)n1c(=O)n(-c2ccccc2)n(C(C)(C)C)c1=O,"[-0.392038, 0.261212, -0.392038, -0.297088, 0.596184, -0.580008, -0.161619, 0.166956, -0.176474, -0.078128, -0.115795, -0.078128, -0.176474, -0.197381, 0.357045, -0.416505, -0.416505, -0.416505, 0.592803, -0.587752, 0.122481, 0.122481, 0.122481, 0.064977, 0.122481, 0.122481, 0.122481, 0.124657, 0.112916, 0.109381, 0.112916, 0.124657, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873]"
CNC(=O)C1CC2CN(c3ncccn3)CC2N1S(C)(=O)=O,"[-0.155984, -0.372766, 0.51589, -0.646814, 0.02154, -0.185715, -0.013522, -0.052738, -0.166369, 0.497296, -0.512088, 0.173143, -0.255419, 0.173143, -0.512088, -0.086569, 0.093865, -0.363915, 1.285879, -0.555886, -0.659191, -0.659191, 0.100887, 0.100887, 0.100887, 0.357401, 0.094582, 0.107983, 0.107983, 0.087989, 0.0862, 0.0862, 0.09871, 0.137364, 0.09871, 0.086605, 0.086605, 0.067995, 0.210169, 0.210169, 0.210169]"
Cc1cc(C)c(-c2c(N3CCc4ccccc43)c(=O)c2=O)cc1C,"[-0.364075, 0.10812, -0.225365, 0.111887, -0.377277, 0.008303, -0.086112, 0.067423, -0.021631, -0.018874, -0.176459, 0.040364, -0.141734, -0.108864, -0.088409, -0.181268, 0.116823, 0.291194, -0.402861, 0.298101, -0.559192, -0.200792, 0.094293, -0.363818, 0.118376, 0.118376, 0.118376, 0.115021, 0.121864, 0.121864, 0.121864, 0.094289, 0.094289, 0.109333, 0.109333, 0.121138, 0.109772, 0.112047, 0.123751, 0.116167, 0.11812, 0.11812, 0.11812]"
O=C([O-])c1csc(-c2ccco2)c1Br,"[-0.812171, 0.725648, -0.814227, -0.103742, -0.204358, 0.107295, -0.098061, 0.184094, -0.229274, -0.197881, 0.033892, -0.167828, 0.027718, -0.077995, 0.185201, 0.159284, 0.150812, 0.131594]"
S=c1oc(Cc2c3c(ccc2)cccc3)nn1C[NH+]1CCCCC1,"[-0.506454, 0.355069, -0.21569, 0.432511, -0.280647, 0.066396, 0.014899, 0.064364, -0.146188, -0.089992, -0.151441, -0.145072, -0.094469, -0.093709, -0.14537, -0.339507, 0.040306, 0.019723, -0.032736, -0.037794, -0.145985, -0.126273, -0.153523, -0.031918, 0.160507, 0.158618, 0.113488, 0.110557, 0.117669, 0.115568, 0.107332, 0.111609, 0.104289, 0.150684, 0.164777, 0.334844, 0.127161, 0.123195, 0.098166, 0.088021, 0.077951, 0.075694, 0.090453, 0.104148, 0.118207, 0.090559]"
COC(=O)N(c1ccc(Cl)cc1)S(C)(=O)=O,"[-0.122716, -0.261094, 0.734913, -0.656437, -0.440361, 0.181505, -0.134647, -0.151616, 0.160016, -0.142042, -0.151616, -0.134647, 1.30567, -0.572873, -0.617518, -0.617518, 0.116104, 0.116104, 0.116104, 0.144801, 0.146771, 0.146771, 0.144801, 0.229842, 0.229842, 0.229842]"
NC(=O)c1cccc2c1CCCN2C(=O)C1Cc2ccccc2O1,"[-0.68239, 0.641482, -0.727423, -0.099183, -0.125103, -0.089262, -0.168656, 0.131926, 0.015348, -0.158751, -0.147945, -0.037052, -0.165259, 0.475384, -0.611987, 0.07666, -0.210105, 0.002963, -0.130629, -0.143013, -0.082719, -0.221724, 0.213441, -0.294691, 0.395155, 0.395155, 0.118775, 0.117351, 0.132621, 0.092522, 0.092522, 0.092978, 0.092978, 0.0966, 0.0966, 0.108352, 0.117637, 0.117637, 0.121594, 0.106896, 0.106977, 0.136341]"
O1c2c(c(C)c(O)c(C)c2C)C(C[NH+]2CC[NH+](C)CC2)C1(C)C,"[-0.323046, 0.12671, -0.10148, 0.01472, -0.347761, 0.16516, -0.545431, -0.029883, -0.356141, -0.001879, -0.337893, -0.117297, -0.078869, -0.006641, -0.087428, -0.076793, 0.041525, -0.245128, -0.079671, -0.093257, 0.36977, -0.433733, -0.4471, 0.124072, 0.115141, 0.118473, 0.432549, 0.122538, 0.129244, 0.12435, 0.115745, 0.112316, 0.116902, 0.11563, 0.122838, 0.129809, 0.288751, 0.152737, 0.160026, 0.144966, 0.154173, 0.34199, 0.14283, 0.144113, 0.151839, 0.152473, 0.147145, 0.165346, 0.156432, 0.129136, 0.137084, 0.125116, 0.141498, 0.137045, 0.139239]"
O=S1(=O)CCN2C(=N1)Oc1ccc(Cl)cc12,"[-0.652249, 1.284736, -0.652249, -0.370371, 0.02815, -0.144194, 0.552008, -0.701326, -0.209153, 0.156463, -0.153645, -0.169231, 0.154988, -0.137683, -0.237144, 0.108596, 0.203748, 0.203748, 0.129388, 0.129388, 0.162574, 0.142953, 0.170502]"
Cc1nc(Cc2noc(CC3CC4CCC3C4)n2)no1,"[-0.460154, 0.514681, -0.565694, 0.39376, -0.285901, 0.392003, -0.339027, -0.090125, 0.464972, -0.279642, 0.030449, -0.199561, 0.027294, -0.158083, -0.156311, -0.009556, -0.208626, -0.553706, -0.337153, -0.096669, 0.170719, 0.174785, 0.175282, 0.174045, 0.173373, 0.131434, 0.134212, 0.053887, 0.076554, 0.08034, 0.055177, 0.070546, 0.069907, 0.072299, 0.070071, 0.061901, 0.088343, 0.084174]"
CSc1nc2c(nnn2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.345672, -0.003267, 0.297856, -0.448782, 0.274953, -0.103029, -0.246484, -0.099557, -0.005376, 0.213068, -0.320805, -0.004621, 0.164509, -0.652101, 0.135865, -0.626324, 0.116293, -0.606263, 0.50454, -0.604633, -0.082596, -0.227246, 0.157069, 0.157069, 0.157069, 0.103361, 0.082882, 0.082882, 0.056102, 0.45442, 0.066375, 0.451354, 0.064688, 0.433758, 0.134214, 0.134214, 0.134214]"
COC(=O)C(c1ccccc1Br)[NH+](C)C,"[-0.129625, -0.23326, 0.565873, -0.55314, -0.080674, -0.000301, -0.115348, -0.091337, -0.059908, -0.137276, 0.064209, -0.079072, 0.068237, -0.244861, -0.244861, 0.119534, 0.119534, 0.119534, 0.182107, 0.139493, 0.121622, 0.125362, 0.134611, 0.338514, 0.145172, 0.145172, 0.145172, 0.145172, 0.145172, 0.145172]"
CC(Oc1ncn(-c2ccccc2)n1)c1ccnc(N)n1,"[-0.397153, 0.184416, -0.275706, 0.518175, -0.555868, 0.133587, 0.138383, 0.147343, -0.177277, -0.075822, -0.113265, -0.075822, -0.177277, -0.498094, 0.276876, -0.295954, 0.18662, -0.565285, 0.626777, -0.700765, -0.569439, 0.134061, 0.134061, 0.134061, 0.071599, 0.171143, 0.128182, 0.115362, 0.111904, 0.115362, 0.128182, 0.14157, 0.101562, 0.389252, 0.389252]"
CCCNS(=O)(=O)c1cc(Cl)cc(Br)c1OC,"[-0.3271, -0.092687, 0.038228, -0.536276, 1.218553, -0.641798, -0.641798, -0.168815, -0.136798, 0.167878, -0.109109, -0.160475, 0.028734, -0.060353, 0.214578, -0.265632, -0.130192, 0.103066, 0.103066, 0.103066, 0.077897, 0.077897, 0.068142, 0.068142, 0.370727, 0.134829, 0.173866, 0.107454, 0.107454, 0.107454]"
CCc1ncc(C(=O)NC2CCC2[NH2+]C(C)C)cn1,"[-0.303761, -0.187127, 0.452113, -0.456859, 0.14794, -0.146444, 0.545833, -0.622889, -0.431391, 0.142433, -0.193394, -0.196774, 0.082057, -0.258128, 0.246642, -0.401794, -0.401794, 0.14794, -0.456859, 0.108047, 0.108047, 0.108047, 0.102549, 0.102549, 0.12376, 0.363909, 0.10361, 0.095922, 0.095922, 0.10445, 0.10445, 0.084266, 0.357566, 0.357566, 0.076519, 0.128553, 0.128553, 0.128553, 0.128553, 0.128553, 0.128553, 0.12376]"
COC(C)(C)CC(C)([NH3+])c1noc(C(F)(F)F)n1,"[-0.122544, -0.351634, 0.403582, -0.453354, -0.453354, -0.325935, 0.306468, -0.437589, -0.494447, 0.258723, -0.22351, -0.024773, 0.200483, 0.717819, -0.216253, -0.216253, -0.216253, -0.377595, 0.093731, 0.093731, 0.093731, 0.134879, 0.134879, 0.134879, 0.134879, 0.134879, 0.134879, 0.12803, 0.12803, 0.156032, 0.156032, 0.156032, 0.403933, 0.403933, 0.403933]"
O=c1[nH]c2c(cc(-n3c(C)nc(C#N)c3)cc2C)cc1,"[-0.724987, 0.587424, -0.352771, 0.147281, 0.017153, -0.21246, 0.159819, -0.031495, 0.389475, -0.432655, -0.546832, 0.094863, 0.320754, -0.514749, -0.091705, -0.21301, 0.090549, -0.37154, -0.031171, -0.267716, 0.353494, 0.153299, 0.155201, 0.155201, 0.155201, 0.185239, 0.134831, 0.132151, 0.132151, 0.132151, 0.138647, 0.156202]"
CC(C)N1CC(CCO)C(c2ccccc2)(c2ccccc2)C1=O,"[-0.391453, 0.228144, -0.391453, -0.176717, -0.067023, -0.016638, -0.205526, 0.139084, -0.644613, -0.068559, 0.068093, -0.142406, -0.091619, -0.108648, -0.091619, -0.142406, 0.068093, -0.142406, -0.091619, -0.108648, -0.091619, -0.142406, 0.482775, -0.662169, 0.119618, 0.119618, 0.119618, 0.054232, 0.119618, 0.119618, 0.119618, 0.085213, 0.085213, 0.072673, 0.082463, 0.082463, 0.051927, 0.051927, 0.436971, 0.105575, 0.108326, 0.107487, 0.108326, 0.105575, 0.105575, 0.108326, 0.107487, 0.108326, 0.105575]"
CCC(C)C(C)n1c(C(C)O)nc2cc(N)ccc12,"[-0.323995, -0.102762, 0.015798, -0.367802, 0.138985, -0.385003, -0.118244, 0.252523, 0.232085, -0.405331, -0.625437, -0.613275, 0.169299, -0.3196, 0.292392, -0.741876, -0.232826, -0.155791, 0.06446, 0.099739, 0.099739, 0.099739, 0.0702, 0.0702, 0.060491, 0.10848, 0.10848, 0.10848, 0.070051, 0.120011, 0.120011, 0.120011, 0.077635, 0.125579, 0.125579, 0.125579, 0.421262, 0.139568, 0.353527, 0.353527, 0.127575, 0.120937]"
CC1CCCCC1Cn1ccnc1SCC(=O)[O-],"[-0.369899, 0.056311, -0.153163, -0.127228, -0.120109, -0.156125, -0.026636, -0.067378, 0.007288, -0.108987, -0.017634, -0.546332, 0.213956, -0.096666, -0.291151, 0.752277, -0.818663, -0.829749, 0.103838, 0.103838, 0.103838, 0.052726, 0.070555, 0.070555, 0.06388, 0.06388, 0.06552, 0.06552, 0.07386, 0.07386, 0.059443, 0.087424, 0.087424, 0.152771, 0.128978, 0.135988, 0.135988]"
O=c1n(CCCC)c(=O)c2c(N)onc2n1CCCC,"[-0.625073, 0.610172, -0.23693, -0.009622, -0.157512, -0.067565, -0.327379, 0.566409, -0.612712, -0.415873, 0.510365, -0.624763, -0.122815, -0.427859, 0.313812, -0.172264, -0.012376, -0.157853, -0.067779, -0.327379, 0.085327, 0.085327, 0.080309, 0.080309, 0.068258, 0.068258, 0.099287, 0.099287, 0.099287, 0.410411, 0.410411, 0.091166, 0.091166, 0.080908, 0.080908, 0.068258, 0.068258, 0.099287, 0.099287, 0.099287]"
O=C(N)c1c(N[C@H]2C(C)(C)[C@]([NH3+])(C)CC2)c2n(nc1)ccc2,"[-0.688922, 0.616921, -0.705242, -0.284136, 0.239466, -0.332956, 0.102956, 0.09701, -0.389209, -0.397023, 0.28415, -0.519385, -0.426316, -0.214271, -0.16974, 0.002532, 0.205546, -0.399331, 0.070961, -0.112913, -0.176302, -0.21521, 0.386172, 0.385242, 0.275097, 0.069457, 0.115839, 0.11001, 0.120436, 0.124038, 0.122631, 0.130153, 0.398311, 0.403022, 0.417562, 0.133214, 0.132254, 0.146407, 0.104671, 0.100438, 0.094632, 0.09325, 0.130747, 0.14197, 0.139241, 0.136622]"
Cc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1,"[-0.410673, 0.342073, -0.449639, 0.572878, -0.625946, -0.301688, 0.396038, -0.415371, -0.415371, -0.415371, 0.607021, -0.600309, -0.190091, -0.053807, 0.070241, -0.14558, -0.093772, -0.105657, -0.093772, -0.14558, 0.149215, 0.149215, 0.149215, 0.167594, 0.122346, 0.122346, 0.122346, 0.122346, 0.122346, 0.122346, 0.122346, 0.122346, 0.122346, 0.107006, 0.107006, 0.108229, 0.109814, 0.10793, 0.109814, 0.108229]"
O=C(OCC)c1c(=O)n(CC)c2ncccc2c1N(C(=O)C)C(=O)C,"[-0.564562, 0.633179, -0.286443, 0.125635, -0.364855, -0.284734, 0.521797, -0.613702, -0.147668, 0.040851, -0.352486, 0.329815, -0.41186, 0.147489, -0.159621, -0.029585, -0.1122, 0.227362, -0.330064, 0.666864, -0.587999, -0.512247, 0.657296, -0.579238, -0.512887, 0.075346, 0.075346, 0.120585, 0.120585, 0.120585, 0.084325, 0.084325, 0.117526, 0.117526, 0.117526, 0.105475, 0.140909, 0.13651, 0.180548, 0.180548, 0.180548, 0.180548, 0.180548, 0.180548]"
CCOC(=O)c1c(O)c(F)cn1Cc1ccccc1,"[-0.364697, 0.124532, -0.289045, 0.581873, -0.646135, -0.197402, 0.160596, -0.496628, 0.067562, -0.120097, -0.161805, 0.049394, -0.061162, 0.073173, -0.14627, -0.094034, -0.101831, -0.094034, -0.14627, 0.117665, 0.117665, 0.117665, 0.066139, 0.066139, 0.473213, 0.155081, 0.093849, 0.093849, 0.116848, 0.109312, 0.108698, 0.109312, 0.116848]"
CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1,"[-0.364428, 0.122278, -0.287283, 0.630445, -0.589924, -0.188742, -0.17883, 0.0406, -0.106871, -0.17081, 0.167974, -0.137192, -0.229442, 0.114763, -0.100957, 0.234065, -0.283553, 0.065345, -0.311977, -0.084901, 0.121374, 0.118655, 0.118186, 0.074005, 0.075007, 0.164041, 0.094734, 0.113026, 0.13663, 0.139539, 0.157173, 0.184385, 0.162686]"
Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)c2cnccn2)CC1,"[-0.456028, 0.49806, -0.622984, 0.593152, -0.669417, -0.174256, -0.004428, -0.154308, 0.143424, -0.410731, 0.337058, -0.15538, 0.140749, -0.185254, -0.006993, -0.100749, 0.455421, -0.670179, 0.081398, 0.069648, -0.334239, 0.078052, 0.047607, -0.262135, -0.011963, -0.219329, 0.165016, 0.156854, 0.1657, 0.134823, 0.141359, 0.112662, 0.162137, 0.095717, 0.092512, 0.111957, 0.119077, 0.121105, 0.0836, 0.09799, 0.127099, 0.106196]"
Cc1cc(N)c(Br)c(Br)c1,"[-0.369829, 0.198232, -0.292316, 0.285273, -0.679881, -0.090127, -0.097422, 0.091942, -0.130072, -0.260689, 0.121479, 0.121479, 0.121479, 0.138092, 0.354667, 0.354667, 0.133028]"
CN(C)C(=O)CCNC(=O)C1CC2CCCCC2[NH2+]1,"[-0.220406, -0.078482, -0.220406, 0.537553, -0.689592, -0.290558, 0.059839, -0.395195, 0.525683, -0.647792, 0.035904, -0.205599, -0.0114, -0.151121, -0.126172, -0.11379, -0.192838, 0.14076, -0.230582, 0.113, 0.113, 0.113, 0.113, 0.113, 0.113, 0.132329, 0.132329, 0.07225, 0.07225, 0.364146, 0.139744, 0.105288, 0.105288, 0.067456, 0.079058, 0.079058, 0.070431, 0.070431, 0.072328, 0.072328, 0.090521, 0.090521, 0.080915, 0.349764, 0.349764]"
CCCn1nnnc1CS(=O)(=O)c1nncn1-c1ccccc1C,"[-0.318569, -0.102577, -0.063327, 0.099754, -0.166752, -0.124905, -0.35558, 0.291881, -0.401052, 1.125136, -0.600996, -0.586855, 0.025369, -0.203245, -0.314519, 0.116505, 0.008106, 0.074113, -0.146915, -0.095737, -0.07655, -0.151341, 0.102795, -0.374827, 0.106503, 0.106503, 0.106503, 0.086819, 0.086819, 0.108379, 0.108379, 0.235278, 0.235278, 0.192139, 0.134402, 0.118284, 0.111461, 0.121215, 0.127375, 0.127375, 0.127375]"
CC(=O)C(C)n1c(C(C)(C)C)c(C(=O)[O-])sc1=O,"[-0.477095, 0.531764, -0.554172, 0.049352, -0.385897, -0.157361, 0.108911, 0.239703, -0.38352, -0.379384, -0.38931, -0.232963, 0.72801, -0.812828, -0.784874, 0.00591, 0.441818, -0.602829, 0.162326, 0.162326, 0.162326, 0.128829, 0.133414, 0.133414, 0.133414, 0.115413, 0.115413, 0.115413, 0.115413, 0.115413, 0.115413, 0.115413, 0.115413, 0.115413]"
Cc1cc(C)c(C#N)c(NC(C)c2cnc(-c3ccncc3)nc2C)n1,"[-0.414747, 0.378021, -0.334686, 0.227449, -0.386926, -0.219335, 0.360452, -0.562641, 0.391329, -0.401787, 0.192173, -0.396148, -0.095422, 0.130001, -0.462109, 0.388597, 0.044532, -0.16756, 0.116843, -0.424977, 0.11263, -0.166872, -0.496582, 0.349423, -0.416022, -0.480309, 0.136096, 0.136096, 0.136096, 0.14024, 0.135252, 0.135252, 0.135252, 0.318973, 0.058358, 0.124005, 0.124005, 0.124005, 0.121479, 0.139506, 0.098709, 0.098709, 0.139506, 0.144379, 0.144379, 0.144379]"
O=C1CN(c2ccccc2)C(=O)C1C(=O)N1CCOCC1,"[-0.479957, 0.537278, -0.191497, -0.132115, 0.192859, -0.196504, -0.07864, -0.115022, -0.07864, -0.196504, 0.536522, -0.589588, -0.380379, 0.53338, -0.660672, -0.133197, -0.072338, 0.049112, -0.355595, 0.049112, -0.072338, 0.159843, 0.159843, 0.126706, 0.11038, 0.105662, 0.11038, 0.126706, 0.211987, 0.103864, 0.103864, 0.076939, 0.076939, 0.076939, 0.076939, 0.103864, 0.103864]"
Cc1nc2nc(NCCC(C)C)nn2c(Cl)c1C,"[-0.406015, 0.339648, -0.525528, 0.460403, -0.659265, 0.523282, -0.400007, 0.038551, -0.188512, 0.129329, -0.365936, -0.365936, -0.522473, 0.081507, 0.177847, -0.0303, -0.049908, -0.348072, 0.141888, 0.141888, 0.141888, 0.352798, 0.061741, 0.061741, 0.083166, 0.083166, 0.042546, 0.101858, 0.101858, 0.101858, 0.101858, 0.101858, 0.101858, 0.129804, 0.129804, 0.129804]"
CCn1c(N)nnc1SCc1ccccc1Cl,"[-0.351292, 0.040479, -0.137511, 0.501734, -0.712326, -0.530724, -0.398627, 0.212532, -0.073946, -0.164875, 0.046477, -0.123737, -0.10099, -0.070071, -0.161232, 0.106404, -0.128399, 0.115288, 0.115288, 0.115288, 0.098516, 0.098516, 0.389764, 0.389764, 0.117466, 0.117466, 0.12292, 0.115093, 0.115582, 0.135154]"
S=c1n(CCOC)c(C23CC4CC(C2)CC(C3)C4)n[nH]1,"[-0.736229, 0.350743, -0.083171, -0.061065, 0.02931, -0.29191, -0.129207, 0.241228, 0.089892, -0.210076, 0.048176, -0.193478, 0.048176, -0.210076, -0.193478, 0.048176, -0.210076, -0.193478, -0.339092, -0.143536, 0.097368, 0.097368, 0.073696, 0.073696, 0.097351, 0.097351, 0.097351, 0.08334, 0.08334, 0.054692, 0.074894, 0.074894, 0.054692, 0.08334, 0.08334, 0.074894, 0.074894, 0.054692, 0.08334, 0.08334, 0.074894, 0.074894, 0.391507]"
CC1(C)COC(c2ccccc2Cl)C[NH+]1CC(C#N)CCC#N,"[-0.434165, 0.286168, -0.434165, -0.0359, -0.295735, 0.13382, -0.015167, -0.117316, -0.101371, -0.076392, -0.157126, 0.105037, -0.113603, -0.12702, -0.06444, -0.076734, -0.021202, 0.32864, -0.499846, -0.143944, -0.193381, 0.398352, -0.565895, 0.144961, 0.144961, 0.144961, 0.144961, 0.144961, 0.144961, 0.105078, 0.105078, 0.08406, 0.117987, 0.114283, 0.114985, 0.132833, 0.123912, 0.123912, 0.321323, 0.143643, 0.143643, 0.162936, 0.118904, 0.118904, 0.160068, 0.160068]"
COC(=O)c1ccccc1C1C=CC(n2cc(C)c(=O)[nH]c2=O)O1,"[-0.126827, -0.246841, 0.593993, -0.588057, -0.118001, -0.09032, -0.096702, -0.057576, -0.135607, 0.038629, 0.163058, -0.13304, -0.187561, 0.297863, -0.19083, 0.036953, -0.083562, -0.340823, 0.573418, -0.649586, -0.468488, 0.672162, -0.678387, -0.359054, 0.115168, 0.115168, 0.115168, 0.121162, 0.117755, 0.113864, 0.112334, 0.076032, 0.14455, 0.166053, 0.079619, 0.127577, 0.123554, 0.123554, 0.123554, 0.400075]"
CC[NH2+]C(C)Cc1cn2c(C(C)C)csc2n1,"[-0.358767, 0.045911, -0.229835, 0.208299, -0.40573, -0.254456, 0.209072, -0.19551, -0.014089, 0.14146, 0.081347, -0.357606, -0.357606, -0.287154, 0.057646, 0.223584, -0.586911, 0.121096, 0.121096, 0.121096, 0.101286, 0.101286, 0.358333, 0.358333, 0.079103, 0.128334, 0.128334, 0.128334, 0.116923, 0.116923, 0.165178, 0.074547, 0.111717, 0.111717, 0.111717, 0.111717, 0.111717, 0.111717, 0.189838]"
[NH+]1(CC(c2ccccc2)=C)CCN(c2ccccc2)CC1,"[0.006809, -0.092581, 0.100934, 0.053126, -0.147496, -0.092394, -0.104925, -0.095144, -0.14327, -0.393325, -0.066651, -0.057121, -0.218047, 0.175089, -0.19975, -0.084793, -0.133928, -0.081235, -0.206498, -0.058569, -0.069626, 0.340495, 0.138043, 0.133233, 0.117648, 0.106107, 0.107538, 0.109211, 0.111883, 0.16045, 0.149149, 0.13262, 0.113649, 0.107679, 0.079432, 0.123048, 0.107705, 0.104927, 0.106316, 0.11794, 0.112652, 0.077651, 0.11799, 0.134029]"
COC(=O)c1c(C)c2c(c(C)c1C(=O)OC)C1CCC2C1,"[-0.131741, -0.243011, 0.610546, -0.590345, -0.153818, 0.09852, -0.370136, -0.009142, -0.009142, 0.09852, -0.370136, -0.153818, 0.610546, -0.590345, -0.243011, -0.131741, -0.007562, -0.15688, -0.15688, -0.007562, -0.199448, 0.11709, 0.11709, 0.11709, 0.125559, 0.125559, 0.125559, 0.125559, 0.125559, 0.125559, 0.11709, 0.11709, 0.11709, 0.074507, 0.079064, 0.079064, 0.079064, 0.079064, 0.074507, 0.092709, 0.092709]"
CCOC(=O)c1cnn2ccn(C3CC[NH2+]CC3)c12,"[-0.361838, 0.124816, -0.293323, 0.608392, -0.615599, -0.29881, 0.029797, -0.425871, 0.161865, -0.139579, -0.113213, -0.039797, 0.119268, -0.215308, -0.00074, -0.205015, -0.00074, -0.215308, 0.189844, 0.116733, 0.116733, 0.116733, 0.064495, 0.064495, 0.14121, 0.179487, 0.166987, 0.077943, 0.113326, 0.113326, 0.109215, 0.109215, 0.37809, 0.37809, 0.109215, 0.109215, 0.113326, 0.113326]"
OC1CC[NH+](Cc2ncsc2C(F)(F)F)C1,"[-0.664991, 0.270332, -0.216811, -0.027493, 0.014403, -0.118567, 0.233091, -0.344904, 0.033595, 0.168291, -0.323521, 0.793461, -0.245598, -0.245598, -0.245598, -0.101531, 0.462362, 0.04395, 0.104557, 0.104557, 0.113527, 0.113527, 0.324083, 0.154253, 0.154253, 0.188205, 0.12908, 0.12908]"
S=C(N[C@@H](C(=O)NCc1ccccc1)c1occc1)C,"[-0.703455, 0.433623, -0.275479, -0.030697, 0.545393, -0.660949, -0.384876, -0.024003, 0.074181, -0.148528, -0.094473, -0.107731, -0.094473, -0.148528, 0.159634, -0.164945, 0.028871, -0.203721, -0.224058, -0.425127, 0.337644, 0.133188, 0.353395, 0.084425, 0.084425, 0.11657, 0.107902, 0.108093, 0.107902, 0.11657, 0.128078, 0.15031, 0.161777, 0.15302, 0.15302, 0.15302]"
CCn1c(SC2OC(CO)C(O)C(O)C2O)nc2ccccc12,"[-0.356486, 0.02751, -0.080839, 0.26783, -0.144712, 0.132286, -0.301788, 0.108199, 0.075861, -0.581564, 0.148912, -0.601805, 0.108199, -0.616233, 0.132125, -0.588282, -0.566356, 0.16372, -0.15614, -0.107224, -0.089655, -0.177395, 0.081375, 0.114847, 0.114847, 0.114847, 0.094189, 0.094189, 0.090134, 0.067267, 0.073179, 0.073179, 0.348962, 0.053085, 0.424901, 0.067267, 0.445306, 0.087805, 0.375997, 0.128049, 0.111912, 0.109973, 0.132525]"
CC(C)C([NH3+])C(=O)N(C(C)C)C(C)c1cnccn1,"[-0.374436, 0.074062, -0.374937, 0.040788, -0.45614, 0.469292, -0.623248, -0.217343, 0.214963, -0.398209, -0.402406, 0.104938, -0.390053, 0.158596, 0.021838, -0.33543, 0.058003, 0.063218, -0.351528, 0.116627, 0.116627, 0.116627, 0.067727, 0.116627, 0.116627, 0.116627, 0.098536, 0.400143, 0.400143, 0.400143, 0.063069, 0.125664, 0.125664, 0.125664, 0.125664, 0.125664, 0.125664, 0.083494, 0.129436, 0.129436, 0.129436, 0.128652, 0.114966, 0.119102]"
C[NH+]1CCC(n2nc(C(C)(C)C)c3c2CCCC3=O)CC1,"[-0.248669, 0.038002, -0.030311, -0.218605, 0.099814, 0.094769, -0.421619, 0.179235, 0.22481, -0.381268, -0.381268, -0.381268, -0.264122, 0.16432, -0.202615, -0.09829, -0.262334, 0.503534, -0.582505, -0.218605, -0.030311, 0.142597, 0.142597, 0.142597, 0.336551, 0.119694, 0.119694, 0.117258, 0.117258, 0.088985, 0.109127, 0.109127, 0.109127, 0.109127, 0.109127, 0.109127, 0.109127, 0.109127, 0.109127, 0.116096, 0.116096, 0.085666, 0.085666, 0.115254, 0.115254, 0.117258, 0.117258, 0.119694, 0.119694]"
CCC(COC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,"[-0.324004, -0.106101, -0.045283, 0.036692, -0.282606, 0.632239, -0.607051, -0.143976, -0.13949, -0.137807, -0.023018, -0.251191, 0.705636, -0.757613, -0.770338, -0.02485, 0.079943, -0.15397, -0.096576, -0.113823, -0.096576, -0.15397, 0.100651, 0.100651, 0.100651, 0.073381, 0.073381, 0.07519, 0.07691, 0.07691, 0.116991, 0.08665, 0.08665, 0.088762, 0.088762, 0.084132, 0.084132, 0.391638, 0.391638, 0.07296, 0.07296, 0.108748, 0.104933, 0.103373, 0.104933, 0.108748]"
OCCNC1=NC(Nc2ccc(Cl)cc2)C2=NC=NC2=N1,"[-0.641587, 0.104376, -0.024827, -0.369267, 0.528105, -0.649951, 0.253265, -0.444335, 0.234929, -0.202907, -0.141826, 0.118107, -0.172458, -0.145901, -0.188071, 0.181954, -0.432165, 0.334779, -0.509854, 0.376057, -0.382242, 0.437525, 0.061829, 0.061829, 0.083397, 0.083397, 0.350691, 0.096166, 0.325573, 0.125567, 0.131036, 0.131036, 0.125567, 0.160209]"
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C(C(=O)[O-])C(C)C,"[-0.382066, 0.178207, -0.199539, 0.023823, -0.198413, 0.560367, -0.677835, -0.487858, 0.659473, -0.697488, -0.12038, -0.199213, 0.285392, -0.578885, 0.353105, -0.109953, -0.039468, 0.673931, -0.797255, -0.792854, 0.093291, -0.363443, -0.363443, 0.13654, 0.13654, 0.13654, 0.178237, 0.399993, 0.124994, 0.124994, 0.124994, 0.110937, 0.063091, 0.107274, 0.107274, 0.107274, 0.107274, 0.107274, 0.107274]"
c1cn(C2CC2)c(-c2nnc(C3CC[NH2+]CC3)o2)[nH+]1,"[0.00593, -0.083174, 0.047878, 0.062586, -0.241499, -0.241499, 0.186089, 0.272056, -0.260773, -0.33311, 0.39652, -0.062983, -0.174151, 0.001452, -0.190944, 0.001452, -0.174151, -0.198798, -0.19878, 0.189148, 0.204075, 0.115397, 0.137383, 0.137383, 0.137383, 0.137383, 0.125194, 0.106609, 0.106609, 0.108157, 0.108157, 0.371499, 0.371499, 0.108157, 0.108157, 0.106609, 0.106609, 0.400495]"
S(C1(c2ccccc2)C(=O)c2c(cccc2)C1=O)C,"[-0.075953, -0.131008, 0.073961, -0.141754, -0.089501, -0.097349, -0.089995, -0.135297, 0.409522, -0.472747, -0.053327, -0.053216, -0.064027, -0.061973, -0.056447, -0.072817, 0.427055, -0.465646, -0.347417, 0.114932, 0.107625, 0.107851, 0.111472, 0.097821, 0.128818, 0.12985, 0.128748, 0.132962, 0.1371, 0.135035, 0.165721]"
COC1(C(=O)[O-])CC(O)C([NH3+])C(C(O)C(O)CO)O1,"[-0.114952, -0.317427, 0.32409, 0.621877, -0.770346, -0.791506, -0.32436, 0.220518, -0.640133, 0.068531, -0.462951, 0.077794, 0.134583, -0.561628, 0.131778, -0.603795, 0.047757, -0.637123, -0.359039, 0.096971, 0.096971, 0.096971, 0.118838, 0.118838, 0.052197, 0.452988, 0.105862, 0.392106, 0.392106, 0.392106, 0.067511, 0.072946, 0.420497, 0.053082, 0.446687, 0.067046, 0.067046, 0.445562]"
CC(C)C(CC[NH3+])c1ccc2c(c1)CCCS2,"[-0.365264, 0.100307, -0.365264, -0.040303, -0.198897, 0.058186, -0.433508, 0.070205, -0.145664, -0.146573, 0.009164, 0.065578, -0.204068, -0.159916, -0.111912, -0.124448, -0.159898, 0.103567, 0.103567, 0.103567, 0.041457, 0.103567, 0.103567, 0.103567, 0.058804, 0.089485, 0.089485, 0.087564, 0.087564, 0.393445, 0.393445, 0.393445, 0.112381, 0.115668, 0.110441, 0.089443, 0.089443, 0.083558, 0.083558, 0.105844, 0.105844]"
CC(C)(C)N(C(=O)[O-])c1ccc2c(C#N)cccc2c1,"[-0.410234, 0.37949, -0.410234, -0.410234, -0.331826, 0.799467, -0.827279, -0.879417, 0.220549, -0.137374, -0.142979, 0.038891, -0.022923, 0.334156, -0.531484, -0.099051, -0.101472, -0.108927, 0.077659, -0.227198, 0.114561, 0.114561, 0.114561, 0.114561, 0.114561, 0.114561, 0.114561, 0.114561, 0.114561, 0.127453, 0.114548, 0.136093, 0.123395, 0.126838, 0.131045]"
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nc3ccccc3o1)O2,"[-0.372471, 0.155415, -0.162989, -0.188796, 0.152975, 0.122903, -0.241379, -0.369662, 0.511724, -0.580558, 0.107365, -0.419237, 0.563633, -0.560936, -0.448601, 0.581406, -0.570481, 0.143274, -0.157853, -0.108627, -0.096314, -0.193104, 0.176015, -0.240945, -0.27834, 0.118574, 0.118574, 0.118574, 0.116025, 0.142526, 0.142507, 0.399898, 0.153798, 0.153798, 0.153798, 0.351857, 0.132523, 0.112474, 0.115286, 0.145369]"
O=S1(=O)C(N2CCOCC2)=C(c2ccccc2)c2ccccc21,"[-0.631699, 1.087336, -0.631699, -0.052117, -0.100687, -0.075088, 0.040837, -0.345918, 0.040837, -0.075088, -0.07761, 0.081321, -0.135641, -0.087494, -0.099481, -0.087494, -0.135641, 0.066381, -0.126724, -0.054715, -0.109629, -0.056673, -0.161754, 0.091112, 0.091112, 0.078211, 0.078211, 0.078211, 0.078211, 0.091112, 0.091112, 0.114135, 0.109625, 0.107375, 0.109625, 0.114135, 0.11644, 0.120468, 0.122681, 0.136664]"
Oc1cc2c(cc1)C[C@]1(C)[NH2+][C@@H](c3c1cccc3)C2,"[-0.586047, 0.336048, -0.293101, 0.077785, 0.014453, -0.118232, -0.258515, -0.25154, 0.28574, -0.422992, -0.28273, 0.12714, 0.004742, -0.024297, -0.117021, -0.096831, -0.095796, -0.125371, -0.221481, 0.475509, 0.13291, 0.109326, 0.139004, 0.121801, 0.118126, 0.13955, 0.139458, 0.135134, 0.361624, 0.369711, 0.108082, 0.117263, 0.11072, 0.110714, 0.120974, 0.116477, 0.121665]"
CCOC(CC)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,"[-0.363998, 0.113848, -0.339361, 0.076575, -0.137556, -0.319844, 0.47468, -0.632944, -0.095786, -0.249526, -0.133522, 0.421342, -0.499336, 0.261686, -0.192926, -0.126241, 0.123225, -0.243463, 0.58435, -0.679332, -0.404581, 0.115871, 0.115871, 0.115871, 0.05489, 0.05489, 0.072349, 0.084589, 0.084589, 0.103387, 0.103387, 0.103387, 0.124328, 0.124328, 0.124328, 0.125555, 0.125555, 0.156591, 0.184048, 0.388893]"
NC(=O)c1nc(-c2sc3ccccc3c2Cl)oc1N,"[-0.695416, 0.60576, -0.74215, -0.171808, -0.433965, 0.354677, -0.136922, 0.036797, 0.02179, -0.133043, -0.088517, -0.098236, -0.122582, -0.000184, 0.062856, -0.064491, -0.245561, 0.4549, -0.622674, 0.382006, 0.382006, 0.131599, 0.115103, 0.115273, 0.110423, 0.39118, 0.39118]"
CCCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)[O-],"[-0.326813, -0.067232, -0.167926, 0.046198, -0.358825, 0.004969, -0.555574, 1.206565, -0.658664, -0.658664, -0.120499, -0.076097, -0.0849, -0.064187, -0.0849, -0.076097, 0.683593, -0.805299, -0.796528, 0.09644, 0.09644, 0.09644, 0.061521, 0.061521, 0.071067, 0.071067, 0.053899, 0.108624, 0.108624, 0.108624, 0.077161, 0.325619, 0.12571, 0.125603, 0.12121, 0.125603, 0.12571]"
O1c2c(cc3c(c2)N=C2C(=C(O)OC2)[C@@H]3c2ccc(OC)cc2)OC1,"[-0.278369, 0.159966, 0.151969, -0.242994, -0.01761, 0.186157, -0.281342, -0.579578, 0.257741, -0.283705, 0.497206, -0.484056, -0.305805, -0.013028, 0.011326, 0.038706, -0.122812, -0.232507, 0.256712, -0.257984, -0.128914, -0.232507, -0.122812, -0.281775, 0.223056, 0.144826, 0.146442, 0.493306, 0.12415, 0.12415, 0.075056, 0.111296, 0.129421, 0.105368, 0.105368, 0.105368, 0.129421, 0.111296, 0.088744, 0.088744]"
Oc1ccc(O)c2c1CC[NH2+]C2c1c(F)ccc(F)c1F,"[-0.570286, 0.24965, -0.227598, -0.232468, 0.264575, -0.530813, -0.119582, -0.039063, -0.170968, 0.005782, -0.216721, 0.124003, -0.196303, 0.267025, -0.138019, -0.210908, -0.159533, 0.160845, -0.135869, 0.156436, -0.116591, 0.470961, 0.140894, 0.14348, 0.456072, 0.105648, 0.105648, 0.109209, 0.109209, 0.37287, 0.37287, 0.118231, 0.160756, 0.17056]"
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,"[-0.617845, 0.721698, -0.304802, 0.084834, 0.425088, -0.496652, 9.5e-05, -0.300683, -0.019279, -0.153517, 0.230622, -0.389174, -0.389174, -0.216629, 0.126294, -0.574318, 0.409655, -0.503095, 0.054672, -0.366599, -0.20587, -0.515747, 0.099119, 0.148249, 0.148249, 0.087107, 0.089877, 0.111084, 0.111084, 0.111084, 0.111084, 0.111084, 0.111084, 0.096496, 0.096496, 0.072634, 0.422758, 0.136324, 0.136324, 0.136324, 0.146066, 0.172634, 0.172634, 0.172634]"
N#Cc1cc(NC2CCCC2CO)nc2ccccc12,"[-0.47884, 0.322744, 0.06181, -0.229735, 0.421078, -0.422967, 0.142587, -0.179774, -0.112817, -0.154956, -0.057093, 0.100588, -0.640066, -0.561423, 0.238522, -0.18671, -0.068333, -0.108316, -0.128938, -0.029611, 0.169219, 0.326831, 0.067199, 0.080243, 0.080243, 0.068882, 0.068882, 0.072792, 0.072792, 0.074616, 0.047949, 0.047949, 0.43487, 0.119146, 0.114422, 0.114387, 0.111824]"
Cc1cc(Br)c(C)c(O)c1C1(C[NH3+])CC1,"[-0.368633, 0.148225, -0.252275, 0.072743, -0.134299, -0.026288, -0.356603, 0.225059, -0.478691, -0.144199, 0.106411, -0.000311, -0.42707, -0.2548, -0.2548, 0.122361, 0.122361, 0.122361, 0.125557, 0.128219, 0.128219, 0.128219, 0.428142, 0.103391, 0.103391, 0.379882, 0.379882, 0.379882, 0.123416, 0.123416, 0.123416, 0.123416]"
FC(F)(F)C(F)(Br)Br,"[-0.209651, 0.673891, -0.209651, -0.209651, 0.159416, -0.100959, -0.051748, -0.051647]"
OCC(O)C1[NH2+]CCc2ccc(O)c(Br)c21,"[-0.606436, 0.042991, 0.16791, -0.610502, 0.05784, -0.198085, 0.00591, -0.197158, 0.047875, -0.12086, -0.196739, 0.281804, -0.52737, -0.08282, -0.062711, -0.030177, 0.446776, 0.0595, 0.0595, 0.066534, 0.41715, 0.110624, 0.359552, 0.359552, 0.111219, 0.111219, 0.114233, 0.114233, 0.121159, 0.142068, 0.435204]"
OC(c1ccccc1)(c1ccccc1)C12CC[NH+](CC1)CC2,"[-0.587317, 0.226975, 0.020695, -0.130275, -0.097771, -0.108492, -0.097771, -0.130275, 0.020695, -0.130275, -0.097771, -0.108492, -0.097771, -0.130275, 0.072153, -0.204025, -0.026369, 0.021699, -0.026369, -0.204025, -0.026369, -0.204025, 0.412459, 0.106346, 0.105906, 0.104058, 0.105906, 0.106346, 0.106346, 0.105906, 0.104058, 0.105906, 0.106346, 0.097875, 0.097875, 0.107489, 0.107489, 0.343689, 0.107489, 0.107489, 0.097875, 0.097875, 0.107489, 0.107489, 0.097875, 0.097875]"
CN(C)c1ncc(Br)c2cccc(N)c12,"[-0.218841, -0.15208, -0.217104, 0.32383, -0.439429, 0.029523, 0.009119, -0.119654, 0.079597, -0.228877, -0.041357, -0.258231, 0.317101, -0.637156, -0.160056, 0.107041, 0.073542, 0.109366, 0.109919, 0.105797, 0.087952, 0.107216, 0.097818, 0.114223, 0.127246, 0.307235, 0.366261]"
COC(=O)c1c(C(Cl)(Cl)Cl)[nH]c(O)cc1=O,"[-0.124664, -0.258425, 0.623909, -0.59193, -0.299049, 0.176338, 0.245645, -0.071452, -0.071452, -0.071452, -0.330191, 0.529899, -0.51155, -0.46367, 0.492323, -0.678142, 0.117827, 0.117827, 0.117827, 0.367633, 0.486516, 0.196235]"
S(c1c(/C=C/C([O-])=O)ccc2n(C)c(C)cc12)CC,"[-0.176409, -0.018801, 0.044679, -0.045123, -0.285284, 0.735983, -0.849841, -0.839338, -0.156118, -0.183954, 0.093923, -0.019843, -0.218233, 0.214213, -0.397408, -0.374128, -0.01751, -0.075972, -0.315019, 0.103485, 0.131321, 0.111862, 0.12086, 0.106932, 0.12414, 0.123512, 0.129783, 0.131079, 0.145496, 0.138492, 0.094136, 0.091557, 0.114676, 0.109343, 0.107509]"
S(=O)(=O)(NN(c1ccccc1)C)c1ccccc1,"[1.172805, -0.659489, -0.645034, -0.477149, -0.040102, 0.151123, -0.183033, -0.082842, -0.117569, -0.085242, -0.175551, -0.248075, -0.124413, -0.07385, -0.085732, -0.055202, -0.087928, -0.067268, 0.340707, 0.131493, 0.110889, 0.107999, 0.11061, 0.122212, 0.10021, 0.122412, 0.105096, 0.129049, 0.126381, 0.121614, 0.126848, 0.129032]"
P([O-])([O-])(=O)COCC(=C)Cn1c2ncnc(N)c2nc1,"[1.282315, -0.851713, -0.860385, -0.880655, -0.221946, -0.20215, 0.027422, 0.077927, -0.347343, -0.054338, -0.059275, 0.260966, -0.474036, 0.237667, -0.534346, 0.402182, -0.658132, -0.054869, -0.437275, 0.066923, 0.028954, 0.035341, 0.035259, 0.050733, 0.173451, 0.090938, 0.050676, 0.079832, 0.039163, 0.314643, 0.301263, 0.080807]"
[NH3+]Cc1c(-c2ccc(Cl)cc2Cl)nn2cccnc12,"[-0.423694, 0.058208, -0.186762, 0.145311, -0.025173, -0.078041, -0.164472, 0.181018, -0.125301, -0.226674, 0.135408, -0.092423, -0.432359, 0.169686, 0.042831, -0.210513, 0.139604, -0.37661, 0.219519, 0.398134, 0.402009, 0.358347, 0.113149, 0.095866, 0.133448, 0.144557, 0.165619, 0.169976, 0.159308, 0.110024]"
COc1ccc(C)cc1N1C(=O)NC2CC1(C)Oc1ccccc12,"[-0.131156, -0.176155, 0.169839, -0.223726, -0.136276, 0.137904, -0.370899, -0.213542, 0.083674, -0.352566, 0.67523, -0.680714, -0.485989, 0.145491, -0.312924, 0.455981, -0.441933, -0.367297, 0.220557, -0.214418, -0.103316, -0.126339, -0.142585, -0.029771, 0.108231, 0.108231, 0.108231, 0.128814, 0.115727, 0.117362, 0.117362, 0.117362, 0.130623, 0.37117, 0.039785, 0.133417, 0.133417, 0.139956, 0.139956, 0.139956, 0.134325, 0.106685, 0.105444, 0.124875]"
CNCc1nc(C(C)C)ncc1-n1nc(C)nc1C,"[-0.17648, -0.357362, -0.057779, 0.252383, -0.491556, 0.417687, 0.028059, -0.348531, -0.348531, -0.420068, 0.092198, 0.0092, 0.061811, -0.469033, 0.433345, -0.419424, -0.624719, 0.385468, -0.434447, 0.087505, 0.087505, 0.087505, 0.275398, 0.08415, 0.08415, 0.07128, 0.109678, 0.109678, 0.109678, 0.109678, 0.109678, 0.109678, 0.134804, 0.146381, 0.146381, 0.146381, 0.152757, 0.152757, 0.152757]"
Nc1nc(-c2ccccc2Cl)nn1C(=O)C1CC1,"[-0.655003, 0.550052, -0.636112, 0.343873, -0.046892, -0.095902, -0.10221, -0.065318, -0.161073, 0.132614, -0.124729, -0.427429, -0.061229, 0.546516, -0.553694, -0.147873, -0.194808, -0.19729, 0.371351, 0.405852, 0.119158, 0.118561, 0.120899, 0.137011, 0.114095, 0.132214, 0.123103, 0.132482, 0.121782]"
Clc1cc(/N=C(\Oc2ccccc2)NC#N)ccc1,"[-0.151007, 0.174031, -0.253084, 0.275432, -0.554869, 0.588008, -0.296004, 0.261468, -0.20788, -0.06642, -0.120904, -0.06642, -0.20788, -0.406329, 0.503393, -0.590623, -0.197268, -0.05599, -0.191954, 0.150213, 0.139848, 0.110927, 0.108026, 0.110927, 0.139848, 0.420539, 0.13211, 0.118159, 0.133701]"
Cc1[nH]nc(C(F)F)c1I,"[-0.399174, 0.241736, -0.117763, -0.363062, 0.027985, 0.417282, -0.227519, -0.227519, -0.183254, -0.030517, 0.141319, 0.141319, 0.141319, 0.368828, 0.069017]"
CC(C)C(c1nc2ccccc2n1CCO)[NH+](C)CCO,"[-0.369007, 0.088482, -0.369007, -0.020074, 0.254748, -0.526397, 0.14751, -0.166762, -0.114606, -0.10568, -0.181821, 0.087618, -0.069871, -0.082477, 0.113162, -0.615004, 0.026954, -0.237789, -0.083419, 0.094372, -0.565623, 0.117797, 0.117797, 0.117797, 0.062741, 0.117797, 0.117797, 0.117797, 0.107081, 0.121962, 0.107585, 0.108757, 0.131557, 0.11276, 0.11276, 0.061717, 0.061717, 0.430488, 0.321447, 0.139296, 0.139296, 0.139296, 0.127967, 0.127967, 0.070718, 0.070718, 0.432076]"
COc1ccccc1C(C)(Cc1cccs1)C(=O)[O-],"[-0.135559, -0.181745, 0.208329, -0.243858, -0.086484, -0.141957, -0.130582, -0.058094, 0.051, -0.365562, -0.193076, 0.05551, -0.190398, -0.124151, -0.20905, 0.034084, 0.683906, -0.812649, -0.832169, 0.100953, 0.100953, 0.100953, 0.124984, 0.110857, 0.106358, 0.107297, 0.106085, 0.106085, 0.106085, 0.097398, 0.097398, 0.132586, 0.12023, 0.154281]"
O=C(CC(O)(CCO)C(F)(F)F)NCc1ccccc1,"[-0.637696, 0.597133, -0.378737, 0.214387, -0.610831, -0.266662, 0.151197, -0.646852, 0.695597, -0.242053, -0.242053, -0.242053, -0.384437, -0.009682, 0.071293, -0.149269, -0.095741, -0.107157, -0.095741, -0.149269, 0.154494, 0.154494, 0.401427, 0.109991, 0.109991, 0.050944, 0.050944, 0.436481, 0.347193, 0.081805, 0.081805, 0.113762, 0.106829, 0.107876, 0.106829, 0.113762]"
CC(C)CC1OC(=O)c2c1ccc(Br)c2N,"[-0.369866, 0.129511, -0.369866, -0.218843, 0.178285, -0.356297, 0.615348, -0.626193, -0.249348, 0.057196, -0.179285, -0.082215, -0.027243, -0.11131, 0.296079, -0.618289, 0.105731, 0.105731, 0.105731, 0.045276, 0.105731, 0.105731, 0.105731, 0.09582, 0.09582, 0.086033, 0.126573, 0.13616, 0.356135, 0.356135]"
[O-]C(=O)C1N=C2N(c3c(=O)n(C)c(=O)n(C)c3N2)C1,"[-0.806326, 0.696891, -0.834131, 0.038403, -0.646433, 0.487985, -0.164355, -0.186436, 0.483645, -0.632886, -0.173827, -0.204347, 0.593427, -0.647533, -0.115303, -0.215175, 0.290919, -0.37079, -0.051311, 0.079587, 0.12362, 0.121658, 0.127758, 0.140107, 0.137771, 0.134942, 0.401171, 0.098341, 0.092626]"
CCN(c1ccc(C(=O)NC(C)C(C)n2cncn2)cc1)C(C)C,"[-0.355179, 0.014837, -0.182162, 0.218834, -0.221926, -0.091166, -0.116055, 0.556432, -0.702689, -0.428409, 0.163363, -0.389368, 0.09615, -0.396746, 0.12915, 0.116163, -0.521855, 0.171457, -0.407311, -0.091166, -0.221926, 0.221047, -0.397419, -0.397419, 0.110819, 0.110819, 0.110819, 0.071722, 0.071722, 0.117132, 0.114485, 0.332795, 0.062024, 0.123063, 0.123063, 0.123063, 0.082413, 0.132063, 0.132063, 0.132063, 0.16075, 0.143517, 0.114485, 0.117132, 0.053056, 0.115715, 0.115715, 0.115715, 0.115715, 0.115715, 0.115715]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)NCC[NH3+],"[-0.12306, -0.25559, 0.194603, 0.071645, -0.061477, -0.17575, 0.169184, -0.109238, -0.13838, -0.170536, 1.222298, -0.639526, -0.638869, -0.542688, 0.008655, 0.0226, -0.449024, 0.106073, 0.106073, 0.106073, 0.177144, 0.156311, 0.366946, 0.098883, 0.098883, 0.094708, 0.094708, 0.403117, 0.403117, 0.403117]"
COc1cccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,"[-0.131989, -0.207541, 0.266628, -0.288791, -0.013818, -0.29724, 0.343732, -0.53596, -0.259199, 0.343424, -0.379019, 0.484946, -0.609371, -0.291917, 0.373365, -0.52683, -0.396119, 0.296878, -0.506823, -0.012687, -0.253418, -0.133729, 0.192376, -0.175463, 0.108751, 0.108751, 0.108751, 0.13164, 0.111209, 0.14407, 0.468998, 0.172697, 0.412356, 0.179758, 0.470666, 0.100305, 0.100305, 0.100305]"
Fc1c(C(=O)NC2=C(C(=O)C)[C@@H]3C(C)(C)[C@@H]3C2)cccc1,"[-0.151743, 0.276819, -0.186873, 0.605567, -0.620579, -0.383255, 0.273037, -0.195244, 0.533123, -0.599228, -0.460621, -0.141235, 0.19041, -0.376244, -0.376244, -0.096821, -0.216295, -0.078901, -0.113096, -0.046287, -0.226749, 0.331096, 0.149655, 0.149655, 0.149655, 0.098448, 0.109706, 0.109706, 0.109706, 0.109706, 0.109706, 0.109706, 0.100852, 0.111102, 0.111102, 0.133845, 0.119818, 0.118168, 0.158829]"
CCCC(C)NC(=O)COC(=O)c1sccc1N,"[-0.326839, -0.06439, -0.198382, 0.220997, -0.390097, -0.436393, 0.571765, -0.683316, -0.071434, -0.283506, 0.598998, -0.631027, -0.340863, 0.037642, -0.126336, -0.231095, 0.342889, -0.604446, 0.09791, 0.09791, 0.09791, 0.064183, 0.064183, 0.080298, 0.080298, 0.047019, 0.11697, 0.11697, 0.11697, 0.346039, 0.118266, 0.118266, 0.174543, 0.157797, 0.360148, 0.360148]"
CCC1Cc2c(SCC(=O)C3=NC=CC3)ncnc2S1,"[-0.324736, -0.114363, 0.049143, -0.178197, -0.046933, 0.191095, -0.017132, -0.293253, 0.477612, -0.513502, 0.173367, -0.413854, 0.011451, -0.112262, -0.232934, -0.436335, 0.284769, -0.475966, 0.22023, -0.094702, 0.103718, 0.103718, 0.103718, 0.083786, 0.083786, 0.087772, 0.11012, 0.11012, 0.175984, 0.175984, 0.122667, 0.139154, 0.171129, 0.171129, 0.103713]"
Clc1cc2c(cc1)[C@@H]1N(C(=O)N2)N=C(C(=O)OC)C1,"[-0.142228, 0.170982, -0.26429, 0.220368, -0.067227, -0.095689, -0.189632, 0.118735, -0.092438, 0.651334, -0.696353, -0.427201, -0.268642, 0.113328, 0.582189, -0.561739, -0.247418, -0.126702, -0.239882, 0.168565, 0.135082, 0.136821, 0.085769, 0.405005, 0.118801, 0.118801, 0.118801, 0.13743, 0.13743]"
O=C1c2c(cccc2)Oc2c(cccc2)C12CC[NH+](C)CC2,"[-0.514009, 0.422847, -0.166025, 0.261416, -0.210319, -0.043683, -0.123478, -0.070921, -0.238435, 0.198257, -0.04071, -0.122504, -0.10651, -0.071384, -0.196762, 0.022883, -0.209218, -0.03007, 0.034418, -0.248884, -0.032424, -0.211485, 0.147024, 0.119506, 0.118887, 0.118585, 0.12477, 0.11404, 0.112656, 0.144029, 0.107462, 0.117752, 0.125933, 0.112144, 0.343608, 0.151649, 0.140919, 0.137353, 0.123392, 0.119058, 0.097699, 0.120533]"
O=c1n(O)c2c(O)ccc(O)c2c2nn(-c3ccc(O)cc3)cc12,"[-0.632096, 0.487286, 0.023335, -0.427137, 0.002753, 0.218779, -0.567676, -0.173275, -0.2426, 0.302043, -0.531923, -0.150868, 0.180339, -0.369385, 0.170373, 0.099135, -0.146003, -0.23266, 0.334667, -0.571642, -0.213593, -0.137425, -0.042341, -0.208974, 0.462195, 0.415568, 0.137136, 0.149147, 0.460234, 0.143849, 0.150486, 0.478881, 0.138558, 0.118459, 0.174375]"
Cn1cc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC2CC2)cn1,"[-0.270463, 0.254773, -0.039629, -0.260661, 1.251587, -0.647447, -0.647447, -0.570765, 0.053153, -0.231332, 0.101605, -0.154999, -0.086623, -0.1109, -0.086623, -0.154999, 0.534997, -0.659185, -0.409878, 0.148673, -0.257146, -0.257146, 0.031179, -0.383056, 0.142119, 0.142119, 0.142119, 0.179266, 0.356874, 0.1023, 0.105519, 0.105519, 0.113323, 0.105316, 0.104525, 0.105316, 0.113323, 0.32934, 0.077712, 0.118296, 0.118296, 0.118296, 0.118296, 0.154451]"
CSc1nnc(SCCC(C)(C)O)s1,"[-0.346004, 0.027068, 0.098773, -0.280817, -0.278147, 0.107431, -0.015646, -0.122002, -0.207522, 0.448012, -0.439994, -0.438192, -0.691454, 0.076169, 0.144209, 0.174547, 0.142409, 0.106056, 0.106815, 0.097349, 0.095959, 0.121695, 0.12571, 0.128265, 0.128067, 0.121352, 0.125246, 0.444648]"
Cc1cc(F)cc2c1SCCCC21CC[NH2+]C1,"[-0.363039, 0.157897, -0.296055, 0.303512, -0.168399, -0.290135, 0.036676, -0.055066, -0.236539, -0.100547, -0.117867, -0.170228, 0.099872, -0.201033, 0.01112, -0.174803, -0.050839, 0.119249, 0.119249, 0.119249, 0.150254, 0.159444, 0.110527, 0.110527, 0.088938, 0.088938, 0.09094, 0.09094, 0.102897, 0.102897, 0.101145, 0.101145, 0.364418, 0.364418, 0.115147, 0.115147]"
S(CC(=O)Oc1c(C([O-])=O)cccc1)Cc1nonc1C#N,"[-0.084252, -0.314511, 0.719132, -0.642127, -0.31929, 0.262044, -0.165262, 0.68155, -0.715291, -0.81728, -0.073546, -0.113364, -0.060818, -0.208612, -0.214632, 0.193393, -0.220919, 0.106934, -0.160746, 0.079368, 0.299404, -0.383899, 0.171778, 0.155075, 0.114336, 0.112571, 0.116143, 0.14613, 0.168709, 0.167986]"
CC(C)N(CCO)c1c(N)cnc2ccc(Br)cc12,"[-0.39276, 0.21358, -0.39276, -0.222799, -0.06409, 0.108441, -0.643452, 0.02894, 0.17277, -0.655797, 0.045908, -0.455422, 0.182914, -0.139684, -0.14697, 0.11747, -0.14513, -0.184064, -0.000264, 0.114273, 0.114273, 0.114273, 0.042387, 0.114273, 0.114273, 0.114273, 0.07179, 0.07179, 0.053773, 0.053773, 0.438718, 0.338315, 0.338315, 0.109937, 0.123589, 0.128927, 0.116216]"
NS(=O)(=O)c1ccc(Nc2c(-c3ccccc3)c(=O)c2=O)cc1,"[-0.835368, 1.28422, -0.673392, -0.673392, -0.150663, -0.05974, -0.172311, 0.246933, -0.258705, 0.128109, -0.112143, 0.083995, -0.125944, -0.092985, -0.077184, -0.092985, -0.125944, 0.316562, -0.526951, 0.274327, -0.425388, -0.172311, -0.05974, 0.407139, 0.407139, 0.134655, 0.149142, 0.335955, 0.119386, 0.116209, 0.111978, 0.116209, 0.119386, 0.149142, 0.134655]"
O=C(NCC1(Cc2ccccc2)CCC1)c1ncoc1C1CCCO1,"[-0.664653, 0.545982, -0.370198, -0.031287, 0.143211, -0.228673, 0.11999, -0.156453, -0.099361, -0.117685, -0.099361, -0.156453, -0.202318, -0.129529, -0.202318, -0.047088, -0.420433, 0.226118, -0.147215, 0.140841, 0.150767, -0.185328, -0.151994, 0.077536, -0.368465, 0.282523, 0.077227, 0.077227, 0.092286, 0.092286, 0.109345, 0.104956, 0.105243, 0.104956, 0.109345, 0.085194, 0.085194, 0.075618, 0.075618, 0.085194, 0.085194, 0.162686, 0.073046, 0.100129, 0.100129, 0.086607, 0.086607, 0.058877, 0.058877]"
NC(=O)C1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccno1,"[-0.691291, 0.634522, -0.704336, -0.039689, -0.090063, -0.00121, -0.100728, 0.063628, -0.151403, -0.091861, -0.097741, -0.091861, -0.151403, -0.067645, -0.072059, -0.15789, 0.459643, -0.567762, 0.09632, -0.226297, 0.053634, -0.26349, -0.049382, 0.394545, 0.394545, 0.154079, 0.138181, 0.138181, 0.322444, 0.142769, 0.142769, 0.12758, 0.110339, 0.110262, 0.110339, 0.12758, 0.130449, 0.130449, 0.125428, 0.125428, 0.207688, 0.17531]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cn1c(C)c(C)nc1,"[1.307643, -0.949734, -0.987037, -0.999114, -0.143201, 1.311105, -0.927609, -0.954126, -0.964321, -0.527141, -0.036681, 0.032142, 0.043159, -0.334061, 0.092794, -0.294952, -0.575023, 0.164115, 0.304621, 0.074888, 0.027449, 0.089896, 0.021525, 0.094567, -0.007881, -0.010446, 0.032441, 0.114984]"
Nc1nc(OCc2ccccc2)c2c(ncn2Cc2ccccc2)n1,"[-0.687455, 0.642972, -0.612604, 0.429823, -0.229963, 0.030506, 0.064619, -0.144743, -0.095752, -0.105211, -0.095752, -0.144743, -0.14825, 0.363157, -0.606215, 0.162479, 0.035589, -0.074107, 0.064975, -0.143986, -0.090832, -0.099981, -0.090832, -0.143986, -0.67826, 0.385611, 0.385611, 0.083339, 0.083339, 0.11666, 0.108275, 0.108591, 0.108275, 0.11666, 0.134885, 0.104735, 0.104735, 0.116339, 0.108283, 0.108591, 0.108283, 0.116339]"
C[NH+]1CC2OCc3sc(Br)cc3C2C1,"[-0.245655, 0.04421, -0.108362, 0.160431, -0.327541, 0.045397, -0.06947, 0.058889, 0.002934, -0.060012, -0.207927, 0.035539, -0.085654, -0.05718, 0.142661, 0.142661, 0.142661, 0.347642, 0.134788, 0.134788, 0.068845, 0.091586, 0.091586, 0.163478, 0.100405, 0.126649, 0.126649]"
S=c1n2c(c3c(=O)n(-c4ccccc4)nc-3[nH]1)CCCCC2,"[-0.605814, 0.399318, -0.087176, 0.309427, -0.300216, 0.480711, -0.601232, -0.004071, 0.177326, -0.189284, -0.079786, -0.125751, -0.079786, -0.189284, -0.437915, 0.34588, -0.3032, -0.204698, -0.116602, -0.140545, -0.14953, -0.015477, 0.112411, 0.111908, 0.107314, 0.111908, 0.112411, 0.397589, 0.126316, 0.126316, 0.086328, 0.086328, 0.078176, 0.078176, 0.096002, 0.096002, 0.095261, 0.095261]"
CCC1CN(C(=O)c2cccc3c2OCC(=O)N3)CC1[NH+](C)C,"[-0.321976, -0.103419, -0.057554, -0.074992, -0.135211, 0.520661, -0.673805, -0.146501, -0.120158, -0.095972, -0.169823, 0.127897, 0.141785, -0.20403, -0.090279, 0.584656, -0.671429, -0.396919, -0.08716, 0.077149, 0.050935, -0.252413, -0.258672, 0.105847, 0.106265, 0.100468, 0.078108, 0.078011, 0.094199, 0.089409, 0.086389, 0.124161, 0.11523, 0.147184, 0.125861, 0.139951, 0.40054, 0.106451, 0.116498, 0.105159, 0.34021, 0.146414, 0.153598, 0.144337, 0.149088, 0.151186, 0.152663]"
OC1CC(C(F)(F)F)Oc2ccc(Cl)cc21,"[-0.626306, 0.252869, -0.272189, 0.02234, 0.726848, -0.247617, -0.247617, -0.247617, -0.271941, 0.229718, -0.185741, -0.142259, 0.131184, -0.156572, -0.175238, -0.081636, 0.437478, 0.065943, 0.122182, 0.122182, 0.132649, 0.143387, 0.135292, 0.132659]"
CCc1c(C#N)c(N)nc(SC(C(N)=O)c2ccccc2)c1C#N,"[-0.315907, -0.133592, 0.16835, -0.196189, 0.339863, -0.509025, 0.467217, -0.607486, -0.424896, 0.229323, -0.061137, -0.15127, 0.634714, -0.675133, -0.679651, 0.082142, -0.141755, -0.095297, -0.097266, -0.095297, -0.141755, -0.155439, 0.332247, -0.527564, 0.112829, 0.112829, 0.112829, 0.105165, 0.105165, 0.38963, 0.38963, 0.150888, 0.360284, 0.360284, 0.114749, 0.108984, 0.107804, 0.108984, 0.114749]"
[NH2+]1C[C@H](C=C2c3c(cccc3)-c3c2cccc3)CCC1,"[-0.199028, -0.038225, 0.001875, -0.117376, -0.014691, 0.008596, 0.008058, -0.135496, -0.104462, -0.108936, -0.134867, 0.016562, 0.017196, -0.13332, -0.107427, -0.095054, -0.138579, -0.15831, -0.151888, -0.01009, 0.380309, 0.377065, 0.10809, 0.108061, 0.076273, 0.10555, 0.112331, 0.10632, 0.106899, 0.114238, 0.10883, 0.106919, 0.105167, 0.116755, 0.084268, 0.090052, 0.095523, 0.086263, 0.106799, 0.09975]"
CC1OCCC1S(=O)(=O)N1CCc2cc(Br)ccc21,"[-0.413416, 0.25681, -0.368535, 0.084099, -0.172333, -0.214478, 1.151291, -0.610237, -0.610237, -0.299448, 0.006347, -0.168209, 0.055328, -0.194041, 0.093018, -0.163258, -0.135792, -0.185953, 0.154638, 0.128148, 0.128148, 0.128148, 0.051085, 0.06682, 0.06682, 0.105793, 0.105793, 0.162164, 0.084318, 0.084318, 0.108347, 0.108347, 0.142551, 0.132427, 0.131176]"
O=C([O-])c1cccnc1SNCc1ccccc1Br,"[-0.814266, 0.709192, -0.7996, -0.129918, -0.039782, -0.158243, 0.105969, -0.362167, 0.172088, -0.004329, -0.434221, -0.019613, 0.042092, -0.119206, -0.097626, -0.080137, -0.14351, 0.061649, -0.127489, 0.125719, 0.127251, 0.093098, 0.271525, 0.074816, 0.074816, 0.113977, 0.113951, 0.118384, 0.125577]"
O=S(O)c1cc(C(F)(F)F)ccc1Br,"[-0.670329, 0.820285, -0.665338, -0.11752, -0.081432, -0.122916, 0.761995, -0.25362, -0.25362, -0.25362, -0.042314, -0.119542, 0.123178, -0.082891, 0.4989, 0.154327, 0.151023, 0.153436]"
S1(=O)(=O)NC[C@]23O[C@H]([C@@H](c4ccc(F)cc4)C2)C[C@H]13,"[1.234625, -0.652248, -0.667806, -0.560201, -0.04071, 0.274609, -0.380775, 0.168178, -0.061975, 0.055777, -0.111371, -0.231332, 0.28758, -0.173203, -0.228944, -0.117374, -0.26208, -0.178677, -0.246624, 0.377762, 0.099052, 0.099853, 0.089338, 0.083559, 0.118781, 0.146701, 0.144087, 0.121478, 0.117344, 0.101157, 0.11838, 0.10587, 0.169188]"
Cc1cccnc1SCC(=O)N1CCNCC1,"[-0.378985, 0.0996, -0.0912, -0.130198, 0.101813, -0.409527, 0.143383, -0.101043, -0.282536, 0.538653, -0.70289, -0.141215, -0.050466, -0.005142, -0.500206, -0.005142, -0.050466, 0.126223, 0.126223, 0.126223, 0.13101, 0.129618, 0.101112, 0.157313, 0.157313, 0.09028, 0.09028, 0.064311, 0.064311, 0.292164, 0.064311, 0.064311, 0.09028, 0.09028]"
CC(C)C(C(=O)c1ccn(C)c1)[NH+]1CC[NH2+]CC1,"[-0.366279, 0.085155, -0.366279, -0.053198, 0.417887, -0.545218, -0.132802, -0.22131, -0.106, 0.137126, -0.244129, -0.070646, -0.023483, -0.079391, -0.040575, -0.192126, -0.040575, -0.079391, 0.113007, 0.113007, 0.113007, 0.076847, 0.113007, 0.113007, 0.113007, 0.130048, 0.144239, 0.143861, 0.129006, 0.129006, 0.129006, 0.146256, 0.340369, 0.141717, 0.141717, 0.137602, 0.137602, 0.378637, 0.378637, 0.137602, 0.137602, 0.141717, 0.141717]"
O=c1[nH]c(SCc2cc3c(cc2Cl)OCO3)nc2[nH]cnc12,"[-0.677044, 0.553423, -0.392076, 0.368879, -0.074206, -0.166371, 0.039657, -0.237194, 0.159757, 0.181418, -0.265624, 0.095087, -0.121794, -0.261014, 0.221103, -0.269314, -0.496558, 0.334327, -0.289565, 0.201177, -0.499979, -0.090124, 0.390475, 0.118096, 0.118096, 0.160182, 0.171622, 0.093817, 0.093817, 0.393118, 0.146813]"
S/C(OCCN1C(=O)c2c(cccc2)C1=O)=N/Cc1occc1,"[-0.247957, 0.411187, -0.216665, 0.031029, -0.03049, -0.245773, 0.527738, -0.538628, -0.078218, -0.078218, -0.069793, -0.067897, -0.067897, -0.069793, 0.527738, -0.538628, -0.529593, -0.014165, 0.19735, -0.190232, 0.006152, -0.205781, -0.270981, 0.240256, 0.090143, 0.090143, 0.108329, 0.108329, 0.135397, 0.122882, 0.122882, 0.135397, 0.090927, 0.090927, 0.124824, 0.147547, 0.151534]"
Cc1c(CC(=O)[O-])c(=O)n2nc(-c3ccccc3)nc2n1C,"[-0.403125, 0.249955, -0.170381, -0.293502, 0.743802, -0.854971, -0.809202, 0.484149, -0.621105, -0.013941, -0.420564, 0.336022, 0.011124, -0.10901, -0.09361, -0.088667, -0.09361, -0.10901, -0.555502, 0.384418, -0.035975, -0.225379, 0.154762, 0.154762, 0.154762, 0.127629, 0.127629, 0.108102, 0.113511, 0.112214, 0.113511, 0.108102, 0.137703, 0.137703, 0.137703]"
S=C(N/N=C/C1=CC[C@@H]2C(C)(C)[C@H]1C2)NCCCC,"[-0.763956, 0.439125, -0.245558, -0.288821, 0.09047, 0.009007, -0.08848, -0.149962, -0.028481, 0.186527, -0.382315, -0.382315, -0.06971, -0.212145, -0.345547, 0.03241, -0.154255, -0.068046, -0.327252, 0.360379, 0.097057, 0.090535, 0.093358, 0.093358, 0.063568, 0.106141, 0.106141, 0.106141, 0.106141, 0.106141, 0.106141, 0.077609, 0.086313, 0.086313, 0.350329, 0.060633, 0.060633, 0.082664, 0.082664, 0.067128, 0.067128, 0.097595, 0.097595, 0.097595]"
CCOC(=O)C1C(=O)Nc2nc(N)[nH]c(=O)c2C1c1ccccc1,"[-0.363049, 0.126522, -0.284028, 0.634674, -0.60847, -0.295253, 0.624359, -0.626444, -0.414459, 0.419058, -0.653771, 0.641839, -0.68468, -0.467084, 0.570324, -0.695622, -0.321966, 0.019404, 0.049908, -0.145572, -0.089458, -0.108136, -0.089458, -0.145572, 0.119807, 0.119807, 0.119807, 0.070619, 0.070619, 0.192822, 0.384851, 0.404271, 0.404271, 0.394346, 0.084815, 0.108088, 0.108288, 0.108147, 0.108288, 0.108088]"
CC(=O)c1cncn1Cc1ccccc1Br,"[-0.480922, 0.54174, -0.597601, -0.073477, 0.004153, -0.491911, 0.127134, 0.028285, -0.081732, 0.022947, -0.123244, -0.093888, -0.072426, -0.139473, 0.066683, -0.121169, 0.162669, 0.162669, 0.162669, 0.137563, 0.135509, 0.11051, 0.11051, 0.131618, 0.117452, 0.122562, 0.131165]"
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1F,"[-0.602618, 0.577095, -0.407846, 0.266145, -0.189785, -0.073453, -0.165638, 0.769621, -0.261494, -0.261494, -0.261494, -0.073453, -0.189785, -0.209902, -0.019162, -0.162342, 0.145686, -0.476921, 0.447969, -0.162503, 0.365808, 0.140758, 0.129755, 0.129755, 0.140758, 0.155772, 0.140046, 0.108723]"
Cc1c(C(=O)CSc2ccccc2Cl)sc2ncnn12,"[-0.399716, 0.258382, -0.233329, 0.527851, -0.497822, -0.29521, -0.122903, -0.00078, -0.103713, -0.099659, -0.065688, -0.156777, 0.124371, -0.126543, 0.110595, 0.224008, -0.508646, 0.198181, -0.360905, 0.086654, 0.150627, 0.15407, 0.160127, 0.164189, 0.154085, 0.120726, 0.118641, 0.121162, 0.137626, 0.160396]"
CCn1c(N)c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,"[-0.355986, 0.014871, -0.119209, 0.381031, -0.644512, -0.297024, 0.101359, -0.161819, -0.211593, 0.14193, -0.193402, -0.134245, 0.154828, -0.23854, -0.124124, -0.263947, 0.389995, -0.711498, -0.124238, -0.085104, -0.126827, -0.070049, -0.199861, 0.165183, 0.115854, 0.115854, 0.115854, 0.101513, 0.101513, 0.363377, 0.363377, 0.116703, 0.126586, 0.100775, 0.100775, 0.100775, 0.100775, 0.100775, 0.100775, 0.134269, 0.103398, 0.11112, 0.113672, 0.125039]"
CCc1nc(-n2nc(C)cc2C)n2c(=O)n(CC(=O)[O-])nc2c1C,"[-0.315315, -0.139954, 0.239544, -0.502655, 0.46853, -0.033434, -0.466884, 0.299724, -0.3914, -0.365805, 0.252378, -0.402114, -0.25327, 0.610474, -0.590811, -0.055061, -0.192649, 0.699401, -0.814863, -0.729711, -0.440221, 0.287301, -0.011901, -0.34638, 0.107535, 0.107535, 0.107535, 0.096246, 0.096246, 0.135524, 0.135524, 0.135524, 0.175571, 0.144404, 0.144404, 0.144404, 0.136629, 0.136629, 0.130455, 0.130455, 0.130455]"
O=c1c(Cc2ccc(F)cc2)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.628602, 0.501633, -0.294479, -0.159576, 0.062153, -0.131815, -0.223994, 0.292372, -0.171996, -0.225656, -0.112689, 0.470231, -0.46014, -0.357621, 0.267884, -0.198672, 0.264673, -0.192963, -0.024897, -0.159763, 0.108046, -0.441932, 0.031652, -0.391986, -0.007188, 0.110326, 0.110326, 0.124311, 0.147358, 0.147358, 0.124311, 0.421883, 0.380658, 0.139143, 0.122397, 0.126561, 0.09056, 0.140134]"
CCC(=O)N1CCN(C(=O)c2cc3ccsc3n2CC)CC1C,"[-0.302247, -0.218428, 0.540479, -0.673635, -0.192724, -0.042133, -0.058797, -0.138741, 0.476564, -0.674009, -0.030512, -0.247132, -0.007807, -0.148687, -0.203816, 0.015024, 0.027485, -0.018893, 0.02641, -0.353161, -0.079726, 0.157639, -0.393051, 0.103499, 0.103499, 0.103499, 0.117292, 0.117292, 0.096291, 0.096291, 0.094089, 0.094089, 0.151609, 0.140924, 0.160946, 0.08908, 0.08908, 0.116275, 0.116275, 0.116275, 0.10069, 0.10069, 0.069584, 0.120877, 0.120877, 0.120877]"
CC1CCC[NH+](CCc2nc(C3CC3)c(C#N)s2)C1,"[-0.364692, 0.058261, -0.167615, -0.154133, -0.038275, -0.013573, -0.023881, -0.228797, 0.254405, -0.418668, 0.236626, -0.068976, -0.212757, -0.219428, -0.154788, 0.341134, -0.507974, 0.072198, -0.077466, 0.111332, 0.111332, 0.111332, 0.066004, 0.083675, 0.083675, 0.095692, 0.095692, 0.11484, 0.11484, 0.332601, 0.109784, 0.109784, 0.153099, 0.153099, 0.112797, 0.124301, 0.124301, 0.124301, 0.124301, 0.115808, 0.115808]"
Cc1nc([C@@H]([NH2+]CC=Cc2ccc(C#N)cc2)c2ccccc2)n[nH]1,"[-0.434206, 0.432871, -0.595398, 0.286673, 0.025534, -0.219222, -0.001167, -0.106386, -0.144468, 0.127128, -0.135051, -0.097867, 0.022858, 0.328247, -0.529357, -0.097867, -0.135051, 0.034858, -0.136847, -0.086472, -0.093627, -0.086472, -0.136847, -0.359063, -0.162994, 0.15329, 0.15329, 0.15329, 0.147736, 0.358137, 0.358137, 0.12155, 0.12155, 0.129342, 0.130229, 0.125279, 0.136518, 0.136518, 0.125279, 0.118279, 0.111782, 0.111276, 0.111782, 0.118279, 0.378649]"
COc1cccc(Cc2nnc3sc(Cl)nn3c2=O)c1OC,"[-0.136237, -0.20611, 0.15477, -0.230565, -0.08196, -0.178013, 0.030413, -0.205803, 0.114784, -0.186964, -0.323709, 0.243048, 0.144523, 0.191954, 0.052935, -0.25303, 0.041652, 0.444832, -0.531962, 0.081422, -0.23997, -0.12718, 0.108244, 0.108244, 0.108244, 0.127567, 0.110189, 0.104735, 0.1186, 0.1186, 0.098916, 0.098916, 0.098916]"
CC(C(=O)[O-])S(=O)(=O)c1ccc(Cl)s1,"[-0.327081, -0.240558, 0.726692, -0.811359, -0.783716, 1.122754, -0.647803, -0.647803, -0.224867, -0.051546, -0.177309, 0.076052, -0.032945, 0.138044, 0.128777, 0.128777, 0.128777, 0.156026, 0.165829, 0.173258]"
Cc1nocc1-c1nsc2c1C(=O)CC([NH3+])C2,"[-0.391383, 0.278474, -0.367976, -0.033279, 0.067827, -0.147008, 0.273282, -0.434138, 0.221908, 0.089665, -0.208718, 0.518084, -0.536685, -0.337631, 0.22322, -0.495711, -0.24262, 0.144583, 0.144583, 0.144583, 0.164346, 0.147447, 0.147447, 0.098921, 0.410282, 0.410282, 0.410282, 0.149969, 0.149969]"
O=C1CSc2nnc(-c3ccc(Cl)cc3)n21,"[-0.49495, 0.628042, -0.327776, 0.045639, 0.240827, -0.364212, -0.341696, 0.293075, -0.004914, -0.087551, -0.158049, 0.16873, -0.139917, -0.158049, -0.087551, -0.195323, 0.218251, 0.218251, 0.129198, 0.144386, 0.144386, 0.129198]"
COC(=O)c1nnc(C(=O)OC)c(Br)n1,"[-0.128657, -0.231021, 0.551522, -0.531239, 0.262012, -0.213562, -0.095063, 0.024351, 0.575655, -0.539482, -0.22164, -0.132962, 0.245519, -0.002316, -0.313739, 0.124915, 0.124915, 0.124915, 0.125293, 0.125293, 0.125293]"
[NH3+]Cc1sc2nccn2c1-c1ccc2c(c1)CCCC2,"[-0.439614, 0.026629, -0.11183, 0.036925, 0.228645, -0.537476, -0.012153, -0.125787, -0.001674, 0.091233, 0.028858, -0.1355, -0.146255, 0.068651, 0.071169, -0.188312, -0.166111, -0.113454, -0.114056, -0.165292, 0.394503, 0.402786, 0.392208, 0.127012, 0.138632, 0.132628, 0.152438, 0.120285, 0.111586, 0.117767, 0.08558, 0.088645, 0.068676, 0.06549, 0.068637, 0.066189, 0.088455, 0.083886]"
CC1(Br)CCCN(C(=O)OCc2ccccc2)C1,"[-0.412723, 0.264425, -0.249331, -0.199667, -0.135004, -0.01048, -0.228339, 0.671485, -0.703616, -0.298542, 0.033205, 0.066665, -0.145866, -0.096921, -0.101677, -0.096921, -0.145866, -0.085784, 0.133849, 0.133849, 0.133849, 0.102655, 0.102655, 0.092614, 0.092614, 0.070958, 0.070958, 0.085524, 0.085524, 0.116011, 0.108402, 0.10752, 0.108402, 0.116011, 0.106782, 0.106782]"
ICC(=O)NCc1cc(C[NH3+])ccc1,"[-0.102577, -0.28489, 0.602709, -0.684519, -0.396157, -0.005164, 0.082659, -0.200373, 0.061, 0.001708, -0.440139, -0.153447, -0.086685, -0.142286, 0.161179, 0.178936, 0.354469, 0.086338, 0.091197, 0.123628, 0.109899, 0.108187, 0.403358, 0.390967, 0.396042, 0.119288, 0.111999, 0.112676]"
Cn1ccsc1=NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2,"[-0.216735, 0.017172, -0.032451, -0.235947, 0.044876, 0.315245, -0.637565, 0.638987, -0.626266, -0.299378, 0.033753, -0.193331, 0.02215, -0.154965, -0.157706, -0.014931, -0.204712, 0.128457, 0.128457, 0.128457, 0.159497, 0.190523, 0.116681, 0.116681, 0.040563, 0.073358, 0.073358, 0.050914, 0.067878, 0.067878, 0.067776, 0.067776, 0.057755, 0.082897, 0.082897]"
CC(C)c1nn(-c2ccccc2)c(-n2cccc2)c1C[NH3+],"[-0.353349, 0.075781, -0.353349, 0.143043, -0.396031, 0.079128, 0.139017, -0.164747, -0.078687, -0.099836, -0.078687, -0.164747, 0.154891, -0.017227, -0.089886, -0.197992, -0.197992, -0.089886, -0.190749, 0.042722, -0.431552, 0.107808, 0.107808, 0.107808, 0.074338, 0.107808, 0.107808, 0.107808, 0.128439, 0.116451, 0.112186, 0.116451, 0.128439, 0.138329, 0.133835, 0.133835, 0.138329, 0.118119, 0.118119, 0.388805, 0.388805, 0.388805]"
N#CCSc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,"[-0.526534, 0.397766, -0.21985, -0.116899, 0.070239, -0.112999, -0.075935, -0.089067, -0.052144, 0.583253, -0.616826, -0.428604, 0.520887, -0.625194, 0.290651, -0.160029, -0.179908, 0.246814, -0.147048, -0.153035, 0.203134, -0.485983, -0.134908, 0.191318, 0.183732, 0.131336, 0.125374, 0.126319, 0.379025, 0.163333, 0.173925, 0.200385, 0.13747]"
CCS(=O)(=O)n1c(Cc2cccs2)nc2ccccc12,"[-0.294678, -0.284895, 1.199597, -0.570743, -0.569999, -0.310876, 0.392187, -0.255318, 0.052867, -0.195189, -0.124237, -0.197846, 0.030536, -0.534729, 0.158772, -0.159297, -0.110041, -0.097914, -0.178343, 0.118688, 0.116276, 0.13911, 0.115986, 0.177858, 0.187603, 0.13609, 0.152093, 0.139139, 0.129307, 0.160617, 0.127479, 0.111386, 0.1122, 0.126315]"
CC(c1ccc(Cl)cc1)[NH+](C)CC([NH3+])C(=O)[O-],"[-0.399438, 0.11397, 0.021792, -0.117207, -0.154327, 0.154396, -0.145174, -0.154361, -0.113309, -0.001164, -0.262465, -0.10904, 0.035596, -0.45039, 0.676175, -0.774903, -0.777628, 0.137278, 0.141746, 0.134281, 0.121981, 0.134473, 0.140729, 0.137407, 0.128782, 0.30629, 0.165387, 0.132377, 0.161591, 0.139009, 0.148611, 0.135936, 0.392454, 0.402476, 0.396672]"
[O-]C(=O)Cn1nc(C)c2n(c1=O)c(CCC)nc2C,"[-0.825212, 0.71201, -0.768124, -0.204463, -0.033817, -0.363369, 0.264886, -0.396053, -0.051401, -0.165704, 0.598831, -0.605636, 0.36865, -0.219908, -0.060897, -0.324261, -0.538196, 0.2425, -0.386933, 0.131148, 0.133769, 0.137359, 0.143441, 0.140898, 0.114516, 0.114584, 0.066773, 0.066772, 0.101395, 0.101247, 0.10142, 0.136583, 0.133477, 0.133713]"
CC(C)(C)CN(CCC#N)S(=O)(=O)C=Cc1ccccc1,"[-0.388042, 0.243518, -0.385654, -0.385213, -0.079793, -0.291298, -0.00342, -0.223889, 0.404622, -0.566411, 1.187491, -0.624743, -0.661928, -0.339844, 0.005298, 0.079396, -0.133194, -0.093914, -0.084343, -0.096947, -0.123557, 0.099025, 0.101872, 0.114545, 0.109014, 0.10942, 0.114056, 0.115747, 0.110007, 0.104108, 0.084155, 0.089381, 0.108908, 0.088973, 0.155027, 0.156087, 0.194488, 0.133181, 0.121345, 0.111558, 0.109543, 0.114892, 0.116533]"
Cc1c(CC(=O)N2CC[NH2+]CC2)oc2ccc(Br)cc12,"[-0.333658, -0.026951, 0.193697, -0.345666, 0.558634, -0.644729, -0.188156, -0.067463, -0.033586, -0.185316, -0.033586, -0.067463, -0.233386, 0.194436, -0.172393, -0.147908, 0.098676, -0.156637, -0.171559, -0.033431, 0.124068, 0.124068, 0.124068, 0.168259, 0.168259, 0.11235, 0.11235, 0.120203, 0.120203, 0.370971, 0.370971, 0.120203, 0.120203, 0.11235, 0.11235, 0.147643, 0.130995, 0.136939]"
O=C1OC2(OC(=O)C13CN(C)c1c(cc(C)cc1)C3)CCCCC2,"[-0.567487, 0.630784, -0.360237, 0.488523, -0.360237, 0.630784, -0.567487, -0.136153, -0.053056, -0.13855, -0.221534, 0.116068, 0.013588, -0.205589, 0.135447, -0.370227, -0.162362, -0.202952, -0.181576, -0.259328, -0.105488, -0.131062, -0.105488, -0.259328, 0.096955, 0.096955, 0.107571, 0.107571, 0.107571, 0.121073, 0.114267, 0.114267, 0.114267, 0.111505, 0.114344, 0.117781, 0.117781, 0.120368, 0.120368, 0.076952, 0.076952, 0.070881, 0.070881, 0.076952, 0.076952, 0.120368, 0.120368]"
CCc1nn(C(=O)NC2CCCCC2)c(=O)n1N,"[-0.309697, -0.156082, 0.298854, -0.374468, -0.129313, 0.670598, -0.680741, -0.456054, 0.185078, -0.184898, -0.119596, -0.129299, -0.119596, -0.184898, 0.557914, -0.655781, -0.024445, -0.565593, 0.109817, 0.109817, 0.109817, 0.112536, 0.112536, 0.334057, 0.055017, 0.084125, 0.084125, 0.069942, 0.069942, 0.068136, 0.068136, 0.069942, 0.069942, 0.084125, 0.084125, 0.340942, 0.340942]"
CC1(C(=O)c2ccccc2)C(c2ccccc2)C1(C#N)C(N)=O,"[-0.370185, 0.048278, 0.418192, -0.51299, -0.057596, -0.08086, -0.096265, -0.061431, -0.096265, -0.08086, -0.115178, 0.084121, -0.143644, -0.087183, -0.105408, -0.087183, -0.143644, -0.100877, 0.326059, -0.494584, 0.633478, -0.657309, -0.683063, 0.137128, 0.137128, 0.137128, 0.115938, 0.11668, 0.114403, 0.11668, 0.115938, 0.142382, 0.108216, 0.109118, 0.107233, 0.109118, 0.108216, 0.394543, 0.394543]"
BrC1=NO[C@]2(C1)C[C@@H]1[N+](C)(C)[C@H](C2)CC1,"[-0.060504, 0.228423, -0.270419, -0.177961, 0.319165, -0.301444, -0.28608, 0.102838, 0.171511, -0.278981, -0.279212, 0.113983, -0.290178, -0.188575, -0.190127, 0.151062, 0.152033, 0.117731, 0.140362, 0.109804, 0.156496, 0.156233, 0.147645, 0.154109, 0.151095, 0.153768, 0.11037, 0.119676, 0.140523, 0.097445, 0.112578, 0.117151, 0.099479]"
Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2,"[-0.729334, 0.624076, -0.688505, 0.465485, -0.653043, -0.184338, 0.292577, -0.681105, -0.192178, -0.147697, 0.041201, -0.210279, 0.111546, -0.163365, -0.09882, -0.122057, -0.09882, -0.163365, -0.168626, 0.372835, 0.372835, 0.368366, 0.368366, 0.09704, 0.09704, 0.077729, 0.077729, 0.055469, 0.086818, 0.086818, 0.110326, 0.103691, 0.105518, 0.103691, 0.110326, 0.086025, 0.086025]"
COc1ccc(C(C#N)OC(C)=O)cc1OC(C)=O,"[-0.129809, -0.204679, 0.175279, -0.209075, -0.10446, 0.021114, 0.125324, 0.296857, -0.46725, -0.302739, 0.723761, -0.509683, -0.605493, -0.222609, 0.143908, -0.294198, 0.733959, -0.515615, -0.61346, 0.110013, 0.110013, 0.110013, 0.143917, 0.12817, 0.141603, 0.17406, 0.17406, 0.17406, 0.169489, 0.17449, 0.17449, 0.17449]"
CC(C1CC1)N(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.386095, 0.159916, -0.059725, -0.239311, -0.239311, -0.240986, -0.218888, 0.63687, -0.72239, -0.484696, 0.16344, -0.332631, 0.550993, -0.706426, -0.133444, -0.204328, 0.029328, 0.035631, -0.120348, -0.155188, 0.152904, -0.154988, -0.155188, -0.120348, 0.117825, 0.117825, 0.117825, 0.053984, 0.084458, 0.111369, 0.111369, 0.111369, 0.111369, 0.113361, 0.113361, 0.113361, 0.353122, 0.067754, 0.145593, 0.145593, 0.115602, 0.115602, 0.115602, 0.088508, 0.125431, 0.13475, 0.13475, 0.125431]"
P([O-])([O-])(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@]1(O)C,"[1.510902, -0.892066, -0.911512, -0.911114, -0.499441, 0.078165, 0.070338, -0.33455, 0.297334, -0.167589, 0.634407, -0.561356, -0.470085, 0.488824, -0.595971, -0.119073, -0.312936, -0.075387, -0.33669, 0.348173, -0.583829, -0.390622, 0.032443, 0.054544, 0.08098, 0.019415, 0.307249, 0.095064, 0.092432, 0.105267, 0.086379, 0.096294, 0.082946, 0.352864, 0.072212, 0.130089, 0.125899]"
CCOC(=O)c1c(-c2ccncc2)oc(N)c1C#N,"[-0.359949, 0.121466, -0.276808, 0.629012, -0.60103, -0.19571, 0.182627, 0.072252, -0.162788, 0.109027, -0.429257, 0.109027, -0.162788, -0.207698, 0.475224, -0.636658, -0.231419, 0.378587, -0.610495, 0.118169, 0.118169, 0.118169, 0.073183, 0.073183, 0.13862, 0.100046, 0.100046, 0.13862, 0.409585, 0.409585]"
Cc1cc(Br)c2ncc(C(C)O)n2c1,"[-0.367174, 0.129591, -0.181389, 0.018094, -0.088688, 0.239573, -0.561174, -0.033377, 0.019405, 0.265636, -0.416479, -0.650679, 0.030204, -0.087958, 0.126885, 0.126885, 0.126885, 0.151192, 0.133944, 0.047165, 0.12506, 0.12506, 0.12506, 0.454095, 0.142185]"
COCCC1CN(C)c2cc(Br)sc21,"[-0.135799, -0.317904, 0.075975, -0.203069, 0.031411, -0.054207, -0.17449, -0.220877, 0.12523, -0.240122, 0.006389, -0.07074, 0.040208, -0.134685, 0.094018, 0.094018, 0.094018, 0.053159, 0.053159, 0.090659, 0.090659, 0.069129, 0.081099, 0.081099, 0.103707, 0.103707, 0.103707, 0.160546]"
CCn1c(C)nnc1C[NH2+]C1CCCCC1n1cccn1,"[-0.359286, 0.024027, -0.086076, 0.354922, -0.424566, -0.441807, -0.376604, 0.258124, -0.088171, -0.212826, 0.106369, -0.18734, -0.113365, -0.117151, -0.180215, 0.053684, 0.143659, -0.081069, -0.245385, -0.020971, -0.359793, 0.120746, 0.120746, 0.120746, 0.104548, 0.104548, 0.154322, 0.154322, 0.154322, 0.155028, 0.155028, 0.358463, 0.358463, 0.0897, 0.102377, 0.102377, 0.067423, 0.067423, 0.070722, 0.070722, 0.091368, 0.091368, 0.117468, 0.149504, 0.1466, 0.125506]"
CC1CCCCC1N1C=[NH+]Cc2cc(-c3nnc(N)o3)ccc21,"[-0.370392, 0.023367, -0.15376, -0.12935, -0.115575, -0.187995, 0.077267, -0.086933, 0.224707, -0.235614, -0.006548, 0.011113, -0.142189, -0.002522, 0.326479, -0.356777, -0.521361, 0.619708, -0.682074, -0.258963, -0.102637, -0.15867, 0.125387, 0.112972, 0.112972, 0.112972, 0.06559, 0.0789, 0.0789, 0.072988, 0.072988, 0.075129, 0.075129, 0.088596, 0.088596, 0.07058, 0.15956, 0.382447, 0.1098, 0.1098, 0.130844, 0.413218, 0.413218, 0.132471, 0.145663]"
S=C(N[NH+]=Cc1c(OC)cccc1O)Cc1ccccc1,"[-0.553615, 0.344081, -0.187282, -0.071343, 0.182039, -0.225312, 0.290735, -0.179671, -0.136947, -0.289237, 0.036948, -0.299997, 0.369583, -0.490113, -0.257837, 0.11698, -0.160616, -0.093961, -0.107594, -0.088002, -0.162624, 0.370194, 0.334354, 0.171398, 0.117786, 0.1247, 0.11765, 0.146945, 0.130633, 0.159591, 0.472815, 0.133081, 0.13526, 0.120448, 0.10819, 0.106918, 0.106168, 0.107656]"
Cc1cc2c(o1)c1cnn(CC(=O)NC3CC3)c(=O)c1n2C(C)C,"[-0.419623, 0.321539, -0.357946, 0.077097, 0.08484, -0.196435, -0.09306, 0.041883, -0.308565, 0.065914, -0.198336, 0.582242, -0.691915, -0.427817, 0.1341, -0.255128, -0.255128, 0.406884, -0.643231, -0.043537, -0.012608, 0.209354, -0.390349, -0.390349, 0.145716, 0.145716, 0.145716, 0.180322, 0.129684, 0.138629, 0.138629, 0.36709, 0.075186, 0.124354, 0.124354, 0.124354, 0.124354, 0.066142, 0.121655, 0.121655, 0.121655, 0.121655, 0.121655, 0.121655]"
Cc1cc(N)cc(Br)c1I,"[-0.369121, 0.17385, -0.2977, 0.336702, -0.684317, -0.29191, 0.106782, -0.132709, -0.112527, -0.1012, 0.122557, 0.122557, 0.122557, 0.134033, 0.36174, 0.36174, 0.146967]"
Nc1c(Oc2cccc3ccccc23)nc[nH]c1=O,"[-0.661845, -0.046778, 0.342038, -0.237893, 0.202311, -0.208541, -0.075435, -0.149862, 0.079461, -0.149862, -0.090809, -0.09194, -0.125585, -0.033851, -0.510267, 0.268444, -0.350414, 0.502341, -0.698648, 0.340116, 0.340116, 0.14975, 0.113553, 0.116089, 0.116089, 0.107653, 0.112039, 0.109509, 0.130014, 0.402204]"
[O-]C(=O)CC1(CC)c2[nH]c3c(cccc3CC)c2COC1,"[-0.797335, 0.746149, -0.872864, -0.333463, 0.081553, -0.118219, -0.327878, 0.115051, -0.323906, 0.099395, -0.0294, -0.165022, -0.145652, -0.190815, 0.020884, -0.106963, -0.318469, -0.150874, 0.071297, -0.350723, 0.018135, 0.117034, 0.109398, 0.080084, 0.082454, 0.099787, 0.096316, 0.104602, 0.335267, 0.110046, 0.102974, 0.104233, 0.081192, 0.080932, 0.101538, 0.100222, 0.10081, 0.054297, 0.076164, 0.060817, 0.080955]"
Cn1cc(Br)cc1C(=O)Nc1nnc2ccccn12,"[-0.234958, 0.122018, -0.117236, 0.026274, -0.109211, -0.246567, -0.057546, 0.548056, -0.605942, -0.44182, 0.420371, -0.405711, -0.436248, 0.29969, -0.184355, -0.049194, -0.149764, 0.012209, -0.063514, 0.135263, 0.123874, 0.11924, 0.167532, 0.175318, 0.362036, 0.157626, 0.133421, 0.144524, 0.154614]"
O=C1c2c(cc(C)cc2O)O[C@]2(C)[C@@H](O)[C@@H](O)C[C@H](O)[C@H]12,"[-0.531019, 0.473828, -0.329249, 0.312886, -0.340223, 0.24697, -0.377572, -0.346849, 0.37772, -0.521235, -0.273924, 0.282099, -0.426768, 0.103954, -0.576865, 0.200676, -0.639858, -0.276535, 0.273915, -0.633328, -0.255896, 0.145858, 0.127517, 0.127517, 0.127517, 0.142496, 0.410892, 0.131443, 0.131443, 0.131443, 0.062213, 0.437244, 0.056151, 0.425995, 0.103263, 0.103263, 0.038728, 0.426336, 0.127957]"
CCC(C)(C#N)NC(=O)c1cccc(OCC(F)F)n1,"[-0.324379, -0.157385, 0.301128, -0.415645, 0.299384, -0.477112, -0.446388, 0.541986, -0.62993, 0.144139, -0.193316, 0.012994, -0.259137, 0.43502, -0.270018, -0.079335, 0.428934, -0.231716, -0.231716, -0.510009, 0.108786, 0.108786, 0.108786, 0.101589, 0.101589, 0.140391, 0.140391, 0.140391, 0.355401, 0.14768, 0.132815, 0.164946, 0.122401, 0.122401, 0.066151]"
CC(C)(C)Oc1c(OC2CC2)ccnc1C(=O)[O-],"[-0.433278, 0.442167, -0.433278, -0.433278, -0.337723, 0.096081, 0.213473, -0.21088, 0.15653, -0.265991, -0.265991, -0.272189, 0.130504, -0.479136, 0.032272, 0.686653, -0.773621, -0.806357, 0.122973, 0.122973, 0.122973, 0.122973, 0.122973, 0.122973, 0.122973, 0.122973, 0.122973, 0.085027, 0.129723, 0.129723, 0.129723, 0.129723, 0.147376, 0.095989]"
CCc1oc(-c2c(OC)cc(OC)cc2OC)cc1C#N,"[-0.315365, -0.16048, 0.254018, -0.191508, 0.226184, -0.266064, 0.286834, -0.207942, -0.130122, -0.41483, 0.330126, -0.230601, -0.12874, -0.41483, 0.286834, -0.207942, -0.130122, -0.277315, -0.11914, 0.367797, -0.55706, 0.109106, 0.109106, 0.109106, 0.111508, 0.111508, 0.108497, 0.108497, 0.108497, 0.144479, 0.1095, 0.1095, 0.1095, 0.144479, 0.108497, 0.108497, 0.108497, 0.181495]"
O=C1NC(c2cc3ccccc3s2)[NH+]2CCCCC12,"[-0.646519, 0.559973, -0.43772, 0.233253, -0.064443, -0.19029, 0.058372, -0.129822, -0.107436, -0.087636, -0.140868, 0.01833, 0.003127, -0.079317, -0.031273, -0.146276, -0.118017, -0.1677, -0.001032, 0.39976, 0.13975, 0.165187, 0.120257, 0.111812, 0.113871, 0.12926, 0.359905, 0.112151, 0.112151, 0.09679, 0.09679, 0.082662, 0.082662, 0.0971, 0.0971, 0.158088]"
Cc1ccnc(Cl)c1N1CC[NH2+]C(C(C)C)C1,"[-0.374224, 0.160451, -0.205804, 0.117358, -0.448296, 0.243311, -0.131871, 0.013818, -0.189553, -0.067193, -0.013321, -0.20504, 0.086892, 0.066873, -0.366374, -0.366374, -0.102931, 0.13421, 0.13421, 0.13421, 0.13479, 0.10001, 0.095557, 0.095557, 0.109063, 0.109063, 0.354415, 0.354415, 0.09289, 0.06646, 0.112804, 0.112804, 0.112804, 0.112804, 0.112804, 0.112804, 0.0953, 0.0953]"
CCCCC(CC)COc1cccc2c1CCC2[NH3+],"[-0.327673, -0.073348, -0.130865, -0.153994, -0.002602, -0.109834, -0.319845, 0.029522, -0.25171, 0.213453, -0.244882, -0.07475, -0.187679, -0.012368, -0.039298, -0.139365, -0.187187, 0.185683, -0.463096, 0.09723, 0.09723, 0.09723, 0.059062, 0.059062, 0.065566, 0.065566, 0.071282, 0.071282, 0.057729, 0.065983, 0.065983, 0.098816, 0.098816, 0.098816, 0.067652, 0.067652, 0.126772, 0.110085, 0.121132, 0.087307, 0.087307, 0.099327, 0.099327, 0.077165, 0.392152, 0.392152, 0.392152]"
[NH3+]CCCOc1c(Br)cccc1Br,"[-0.440431, 0.05841, -0.19573, 0.074198, -0.31167, 0.161553, 0.020628, -0.088943, -0.128577, -0.066069, -0.128577, 0.020628, -0.088943, 0.395699, 0.395699, 0.395699, 0.097648, 0.097648, 0.102805, 0.102805, 0.063688, 0.063688, 0.136179, 0.125787, 0.136179]"
S1/C(=C\c2cc(OC)c(OCC([O-])=O)cc2)C(=O)N(C)C1=NC,"[-0.038887, -0.110747, -0.077197, 0.088552, -0.23396, 0.151561, -0.27337, -0.123476, 0.164554, -0.214556, -0.086853, 0.724739, -0.828114, -0.820364, -0.212353, -0.124755, 0.509048, -0.605681, -0.107106, -0.201007, 0.270033, -0.401287, -0.159403, 0.136209, 0.135993, 0.095512, 0.095895, 0.106864, 0.10261, 0.096792, 0.140028, 0.125001, 0.129377, 0.117643, 0.119397, 0.103591, 0.102889, 0.102827]"
COC(=O)CS(=O)(=O)N1CCCc2cccc(O)c21,"[-0.133902, -0.238317, 0.684427, -0.597437, -0.497813, 1.224954, -0.636078, -0.636078, -0.304312, -0.017778, -0.153182, -0.154908, 0.056769, -0.199381, -0.073046, -0.258553, 0.255291, -0.498343, 0.004845, 0.118125, 0.118125, 0.118125, 0.215373, 0.215373, 0.097165, 0.097165, 0.08855, 0.08855, 0.094268, 0.094268, 0.114929, 0.111419, 0.142361, 0.459047]"
O=C(NC(C[NH+]1CCCC1)c1ccccc1)c1c(O)cc(F)cc1F,"[-0.615253, 0.579017, -0.41233, 0.105996, -0.118974, 0.044251, -0.039615, -0.137749, -0.137749, -0.039615, 0.030484, -0.145608, -0.090915, -0.102911, -0.090915, -0.145608, -0.348524, 0.394482, -0.514651, -0.400165, 0.376312, -0.151916, -0.413762, 0.349015, -0.140645, 0.327755, 0.093488, 0.127674, 0.127674, 0.328151, 0.108944, 0.108944, 0.088267, 0.088267, 0.088267, 0.088267, 0.108944, 0.108944, 0.126842, 0.109314, 0.108935, 0.109314, 0.126842, 0.414505, 0.184482, 0.193534]"
Cc1cc(N(C)S(=O)(=O)c2ccc(N)cc2)no1,"[-0.422364, 0.346141, -0.4028, 0.344985, -0.272218, -0.197596, 1.166962, -0.63641, -0.63641, -0.203647, -0.051661, -0.227165, 0.345885, -0.644071, -0.227165, -0.051661, -0.42855, -0.105665, 0.151472, 0.151472, 0.151472, 0.193984, 0.123269, 0.123269, 0.123269, 0.12594, 0.143406, 0.373256, 0.373256, 0.143406, 0.12594]"
CC(C)(F)c1nc2cc3ccccc3cc2[nH]c1=O,"[-0.447019, 0.397979, -0.447019, -0.243644, 0.059316, -0.310853, 0.12266, -0.183464, 0.058647, -0.137348, -0.105303, -0.08355, -0.154999, 0.088555, -0.247875, 0.17847, -0.344999, 0.515259, -0.652388, 0.13572, 0.13572, 0.13572, 0.13572, 0.13572, 0.13572, 0.133944, 0.118989, 0.111353, 0.111353, 0.117964, 0.149321, 0.380327]"
CC(C)CC(C[NH3+])c1cc(Br)cs1,"[-0.363971, 0.129631, -0.363971, -0.187737, -0.032238, 0.020698, -0.434083, 0.019362, -0.220257, 0.102092, -0.115774, -0.254448, 0.077014, 0.1012, 0.1012, 0.1012, 0.044023, 0.1012, 0.1012, 0.1012, 0.084045, 0.084045, 0.094801, 0.103774, 0.103774, 0.388515, 0.388515, 0.388515, 0.14949, 0.186986]"
COC(=O)C1(NC(=O)OC(C)(C)C)CC1CCO,"[-0.130237, -0.230855, 0.571182, -0.602109, 0.106953, -0.509516, 0.764993, -0.659126, -0.391165, 0.457498, -0.432824, -0.432824, -0.432824, -0.294398, -0.026965, -0.198315, 0.142627, -0.654552, 0.114237, 0.114237, 0.114237, 0.365326, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.143358, 0.143358, 0.10926, 0.087873, 0.087873, 0.054397, 0.054397, 0.436597]"
Cc1sc(C)c(C[NH2+]C(C)C)c1C[NH2+]C(C)C,"[-0.365018, 0.05125, 0.006462, 0.05125, -0.365018, -0.075317, -0.044568, -0.21778, 0.23846, -0.403712, -0.403712, -0.075317, -0.044568, -0.21778, 0.23846, -0.403712, -0.403712, 0.135613, 0.135613, 0.135613, 0.135613, 0.135613, 0.135613, 0.129331, 0.129331, 0.343691, 0.343691, 0.086294, 0.129665, 0.129665, 0.129665, 0.129665, 0.129665, 0.129665, 0.129331, 0.129331, 0.343691, 0.343691, 0.086294, 0.129665, 0.129665, 0.129665, 0.129665, 0.129665, 0.129665]"
CC=CCOC(=O)c1c(S(N)(=O)=O)c(C)nn1C,"[-0.328299, -0.029096, -0.183123, 0.073025, -0.258179, 0.585293, -0.574711, -0.027267, -0.29895, 1.322537, -0.785067, -0.688628, -0.688628, 0.286151, -0.399557, -0.384114, 0.255887, -0.266069, 0.114327, 0.114327, 0.114327, 0.095142, 0.120273, 0.087385, 0.087385, 0.410326, 0.410326, 0.138356, 0.138356, 0.138356, 0.13997, 0.13997, 0.13997]"
Clc1c(Cl)ccc(/C=C/[C@](O)(C(F)(F)F)CC(=O)N)c1,"[-0.11332, 0.093744, 0.082935, -0.1136, -0.138588, -0.12699, 0.115698, -0.105165, -0.187434, 0.211423, -0.593979, 0.674639, -0.237649, -0.240608, -0.244479, -0.381867, 0.666796, -0.679468, -0.682245, -0.195549, 0.141503, 0.127819, 0.119569, 0.13168, 0.397731, 0.167474, 0.167691, 0.39347, 0.396622, 0.15215]"
Nc1cccc(Cl)c1I,"[-0.685189, 0.295164, -0.225465, -0.056553, -0.213492, 0.143209, -0.130297, -0.15108, -0.065424, 0.352996, 0.352996, 0.133832, 0.118143, 0.13116]"
CCOC(=O)c1cc2c(c(C(=O)[O-])c1O)CCCC2,"[-0.364396, 0.124178, -0.272727, 0.600137, -0.594279, -0.228015, -0.136408, 0.037677, 0.088656, -0.241492, 0.724894, -0.818303, -0.816273, 0.316089, -0.523594, -0.161346, -0.108546, -0.118894, -0.15755, 0.118485, 0.118485, 0.118485, 0.070048, 0.070048, 0.117407, 0.414644, 0.090902, 0.090902, 0.068707, 0.068707, 0.067154, 0.067154, 0.084533, 0.084533]"
O=C(OCc1cnns1)c1cnn(Cc2ccccc2)c1,"[-0.61556, 0.625007, -0.277872, 0.045782, 0.011421, -0.066769, -0.145109, -0.244033, 0.192558, -0.200733, 0.017535, -0.381984, 0.202147, -0.10671, 0.070057, -0.146031, -0.092203, -0.103257, -0.092203, -0.146031, -0.049008, 0.118717, 0.118717, 0.167939, 0.138655, 0.120776, 0.120776, 0.111001, 0.109589, 0.107594, 0.109589, 0.111001, 0.168642]"
O=C([O-])CCC1(c2cccs2)CCCCC1=O,"[-0.877534, 0.756242, -0.818308, -0.286375, -0.145864, 0.004882, -0.005486, -0.171259, -0.119837, -0.19907, 0.043418, -0.163471, -0.134907, -0.101188, -0.263159, 0.486794, -0.535629, 0.111672, 0.111672, 0.075889, 0.075889, 0.136482, 0.128935, 0.161721, 0.093778, 0.093778, 0.076722, 0.076722, 0.079337, 0.079337, 0.114408, 0.114408]"
N#Cc1c(N)cc(O)n(-c2cccc(Cl)c2)c1=O,"[-0.608499, 0.380763, -0.343425, 0.402521, -0.591721, -0.48898, 0.489157, -0.493203, -0.232648, 0.210345, -0.175266, -0.058599, -0.166555, 0.167245, -0.141745, -0.231704, 0.530602, -0.657851, 0.381723, 0.381723, 0.20438, 0.483795, 0.138628, 0.123709, 0.136837, 0.158768]"
Ic1cnc(N2CC[NH2+]CC2)cn1,"[-0.097602, 0.139408, 0.043861, -0.348675, 0.291774, -0.227195, -0.056962, -0.020402, -0.188133, -0.025839, -0.05751, 0.006324, -0.316916, 0.13145, 0.094128, 0.094128, 0.116337, 0.116337, 0.373833, 0.373833, 0.116337, 0.116337, 0.094128, 0.094128, 0.136893]"
CC(C)(C)OC(=O)c1cccc(C(N)=[NH2+])c1C[NH3+],"[-0.433673, 0.449112, -0.433673, -0.433673, -0.323868, 0.59872, -0.532312, -0.102034, -0.08205, -0.07316, -0.094519, -0.075647, 0.553508, -0.625038, -0.611479, 0.037886, -0.020371, -0.427111, 0.128268, 0.128268, 0.128268, 0.128268, 0.128268, 0.128268, 0.128268, 0.128268, 0.128268, 0.133188, 0.13227, 0.143375, 0.416002, 0.416002, 0.41651, 0.41651, 0.125496, 0.125496, 0.383372, 0.383372, 0.383372]"
S1c2c(cccc2)N2C(=O)C(CCC)C(=O)N(CC(C)C)C12,"[-0.055306, -0.016619, 0.153086, -0.174744, -0.095188, -0.106408, -0.130865, -0.209509, 0.544757, -0.547136, -0.244098, -0.122805, -0.075228, -0.324461, 0.531512, -0.609661, -0.213986, -0.059371, 0.101082, -0.364912, -0.362116, 0.174262, 0.122801, 0.109388, 0.114501, 0.129225, 0.176544, 0.078531, 0.079927, 0.060462, 0.068369, 0.098024, 0.098276, 0.099955, 0.086457, 0.079769, 0.052474, 0.104378, 0.108763, 0.112937, 0.108849, 0.109463, 0.104052, 0.104571]"
Cn1cnnc1-c1ncc2ccc(Br)n2n1,"[-0.237279, 0.070097, 0.095585, -0.347398, -0.368065, 0.174137, 0.289611, -0.45205, 0.119742, 0.054264, -0.19074, -0.182881, 0.082835, -0.04405, 0.161919, -0.276629, 0.130028, 0.130028, 0.130028, 0.186313, 0.145522, 0.161756, 0.167226]"
CCc1noc(NCc2cc(F)ccc2F)c1C,"[-0.316076, -0.117154, 0.204859, -0.460217, -0.123221, 0.32007, -0.393041, 0.010553, -0.008312, -0.257846, 0.282773, -0.168731, -0.20665, -0.195657, 0.222365, -0.159318, -0.157201, -0.313887, 0.106357, 0.106357, 0.106357, 0.097149, 0.097149, 0.336779, 0.083504, 0.083504, 0.157107, 0.154857, 0.154095, 0.117825, 0.117825, 0.117825]"
CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3,"[-0.475252, 0.60987, -0.699798, -0.225668, -0.098679, 0.256103, -0.205368, -0.163258, 0.211561, -0.22063, -0.040234, -0.223563, 0.237359, -0.208859, -0.111945, -0.121951, -0.119649, -0.108858, -0.21744, -0.444986, 0.154218, 0.154218, 0.154218, 0.098544, 0.098544, 0.144295, 0.140514, 0.080448, 0.099739, 0.099739, 0.073679, 0.095909, 0.095909, 0.084198, 0.084198, 0.069971, 0.069971, 0.066149, 0.066149, 0.066149, 0.066149, 0.069971, 0.069971, 0.084198, 0.084198]"
COC1=C(C(=O)[O-])N(C)C(=O)NC1c1ccccn1,"[-0.125694, -0.246798, 0.066396, -0.091607, 0.708008, -0.783272, -0.796504, -0.120047, -0.210159, 0.645432, -0.733913, -0.457592, 0.072588, 0.21857, -0.174535, -0.031289, -0.151692, 0.095462, -0.406481, 0.098803, 0.098803, 0.098803, 0.116616, 0.116616, 0.116616, 0.337292, 0.068965, 0.13116, 0.122201, 0.127663, 0.089591]"
Nn1c(SCc2ccccc2)nnc(NCc2ccccc2)c1=O,"[-0.56806, 0.060363, 0.225669, -0.098765, -0.180921, 0.110758, -0.148234, -0.092328, -0.105272, -0.092328, -0.148234, -0.334058, -0.351961, 0.235203, -0.334152, -0.015194, 0.076014, -0.148484, -0.092764, -0.104848, -0.092764, -0.148484, 0.410793, -0.589207, 0.352025, 0.352025, 0.116158, 0.116158, 0.114346, 0.107605, 0.107748, 0.107605, 0.114346, 0.335686, 0.076095, 0.076095, 0.116624, 0.105187, 0.107748, 0.105187, 0.116624]"
Cc1ncc2c(c1CNC(=O)c1ncc(F)cc1F)CC[NH2+]C2,"[-0.416876, 0.286738, -0.46751, 0.063908, -0.024926, 0.069096, -0.079545, 0.006405, -0.386059, 0.540434, -0.63393, -0.02572, -0.321063, -0.047263, 0.293323, -0.142423, -0.299393, 0.272039, -0.129512, -0.205212, 0.003697, -0.184684, -0.042838, 0.137529, 0.137529, 0.137529, 0.101398, 0.097928, 0.097928, 0.342172, 0.143857, 0.220054, 0.115424, 0.115424, 0.110878, 0.110878, 0.372608, 0.372608, 0.128786, 0.128786]"
COc1ccc(OC)c2c1nc1n2CCCS1,"[-0.125908, -0.244311, 0.168744, -0.234676, -0.241174, 0.168563, -0.211234, -0.129871, -0.002452, 0.072236, -0.595242, 0.258053, -0.046706, -0.018636, -0.146303, -0.130349, -0.067264, 0.105424, 0.105424, 0.105424, 0.127329, 0.132277, 0.104103, 0.104103, 0.104103, 0.093202, 0.093202, 0.103451, 0.103451, 0.122518, 0.122518]"
CC(C)(C)OC(=O)N1CCC2(C[NH2+]CC2C(F)(F)F)C1,"[-0.431516, 0.45345, -0.431516, -0.431516, -0.350249, 0.690192, -0.678143, -0.226661, -0.010235, -0.226332, 0.124187, -0.062639, -0.17709, -0.007932, -0.262228, 0.766326, -0.254694, -0.254694, -0.254694, -0.076438, 0.125795, 0.125795, 0.125795, 0.125795, 0.125795, 0.125795, 0.125795, 0.125795, 0.125795, 0.077507, 0.077507, 0.107302, 0.107302, 0.126897, 0.126897, 0.37509, 0.37509, 0.122603, 0.122603, 0.168698, 0.091386, 0.091386]"
OCc1cc2ccccc2nc1I,"[-0.6213, 0.105317, -0.011025, -0.109536, 0.034941, -0.131347, -0.09369, -0.068782, -0.170853, 0.220521, -0.422162, 0.188184, -0.101472, 0.423585, 0.063153, 0.063153, 0.147158, 0.123561, 0.117338, 0.118647, 0.124608]"
CN(C)C(=O)C[NH+](Cn1nnc2ccccc2c1=O)CC(F)(F)F,"[-0.232328, -0.034758, -0.232328, 0.479972, -0.635775, -0.207078, 0.03422, 0.016001, -0.031379, -0.026802, -0.249451, 0.179743, -0.136809, -0.044366, -0.072372, -0.073618, -0.10086, 0.47526, -0.53944, -0.283844, 0.787435, -0.244384, -0.244384, -0.244384, 0.121345, 0.121345, 0.121345, 0.121345, 0.121345, 0.121345, 0.165559, 0.165559, 0.337364, 0.171462, 0.171462, 0.141883, 0.130665, 0.131615, 0.129188, 0.194451, 0.194451]"
N#CCc1nc(-c2cccc(Br)c2)c(N)o1,"[-0.550748, 0.405733, -0.294893, 0.390034, -0.510665, -0.050432, 0.096762, -0.147709, -0.069006, -0.166641, 0.123634, -0.153932, -0.201667, 0.386993, -0.676032, -0.259156, 0.20906, 0.20906, 0.109365, 0.118193, 0.127508, 0.131794, 0.386373, 0.386373]"
CC1CN(C(=O)c2ccc(S(=O)C(C)C)cc2)C(C)CO1,"[-0.397536, 0.225982, -0.110651, -0.174792, 0.500008, -0.663534, -0.014361, -0.106117, -0.092542, -0.040097, 0.531168, -0.726266, 0.028137, -0.361737, -0.361737, -0.092542, -0.106117, 0.138375, -0.387267, 0.001082, -0.363677, 0.124197, 0.124197, 0.124197, 0.045011, 0.103964, 0.103964, 0.134396, 0.127582, 0.09921, 0.121426, 0.121426, 0.121426, 0.121426, 0.121426, 0.121426, 0.127582, 0.134396, 0.069095, 0.121318, 0.121318, 0.121318, 0.081961, 0.081961]"
O=C1O[C@@H]2[C@H]([C@H](O)[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C2)[C@H]1C,"[-0.616619, 0.635201, -0.345686, 0.182164, -0.149112, 0.220931, -0.596793, -0.137001, 0.1127, -0.371277, -0.194084, -0.186341, 0.216793, -0.642636, 0.119676, -0.379053, -0.246778, -0.090271, -0.335673, 0.066728, 0.097608, 0.059589, 0.422546, 0.081301, 0.109874, 0.109874, 0.109874, 0.09655, 0.091927, 0.091927, 0.028125, 0.439683, 0.110316, 0.110316, 0.110316, 0.097527, 0.097527, 0.128353, 0.114633, 0.114633, 0.114633]"
O=C1N(C2CC2)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.662967, 0.678216, -0.261948, 0.118297, -0.251184, -0.251184, 0.485873, -0.540036, 0.091937, 0.033577, -0.13445, -0.08854, -0.100978, -0.08854, -0.13445, 0.033577, -0.13445, -0.08854, -0.100978, -0.08854, -0.13445, -0.489635, 0.089278, 0.131621, 0.131621, 0.131621, 0.131621, 0.11325, 0.109396, 0.107748, 0.109396, 0.11325, 0.11325, 0.109396, 0.107748, 0.109396, 0.11325, 0.387554]"
Nc1cc(Br)c2c(c1)C(=O)CCS2,"[-0.692539, 0.31564, -0.23663, 0.083656, -0.122973, -0.02772, -0.059983, -0.219447, 0.502623, -0.575756, -0.251155, -0.119903, -0.120849, 0.363903, 0.363903, 0.156117, 0.130793, 0.131872, 0.131872, 0.123289, 0.123289]"
CC(C)(CO)n1c(N2CC[NH2+]CC2)nc2cccc(F)c12,"[-0.420687, 0.293258, -0.420687, 0.0338, -0.595413, -0.14184, 0.41709, -0.243624, -0.054004, -0.028348, -0.191284, -0.028348, -0.054004, -0.594728, 0.186354, -0.190647, -0.07464, -0.253655, 0.222232, -0.14145, -0.035039, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.070994, 0.070994, 0.423847, 0.093857, 0.093857, 0.116893, 0.116893, 0.37786, 0.37786, 0.116893, 0.116893, 0.093857, 0.093857, 0.127955, 0.116117, 0.149184]"
CC(C)C1=NC(c2ccccc2C[NH+]2CCCC2C)=[NH+]C(=O)C1,"[-0.357958, 0.028464, -0.350128, 0.437561, -0.443972, 0.477646, -0.082821, -0.090717, -0.081785, -0.036163, -0.130725, 0.076527, -0.109027, 0.002586, -0.052403, -0.132242, -0.183374, 0.178179, -0.403069, -0.382954, 0.668247, -0.511211, -0.448422, 0.119208, 0.119208, 0.119208, 0.104974, 0.119208, 0.119208, 0.119208, 0.153502, 0.128986, 0.122703, 0.14613, 0.117194, 0.117194, 0.331292, 0.108688, 0.108688, 0.094575, 0.094575, 0.096328, 0.096328, 0.089774, 0.132935, 0.132935, 0.132935, 0.397487, 0.252644, 0.252644]"
CCC(Sc1nc(N)c(C#N)c(C(C)C)c1C#N)C(=O)[O-],"[-0.322063, -0.089302, -0.11245, -0.073969, 0.236696, -0.44752, 0.467123, -0.604417, -0.20099, 0.344686, -0.524365, 0.134053, 0.077154, -0.360865, -0.355117, -0.16467, 0.333654, -0.533097, 0.711673, -0.801042, -0.82072, 0.107864, 0.107864, 0.107864, 0.078381, 0.078381, 0.095739, 0.385344, 0.385344, 0.072062, 0.114451, 0.114451, 0.114451, 0.114451, 0.114451, 0.114451]"
CC(C)(C)OC(=O)N1CCCCC1C[NH2+]CC(=O)c1cnccn1,"[-0.431105, 0.450689, -0.431105, -0.431105, -0.348956, 0.690964, -0.623874, -0.29969, -0.026474, -0.150514, -0.118567, -0.195932, 0.10883, -0.062489, -0.153631, -0.162483, 0.443323, -0.484772, 0.074043, 0.061632, -0.323012, 0.088817, 0.071281, -0.321717, 0.125641, 0.125641, 0.125641, 0.125641, 0.125641, 0.125641, 0.125641, 0.125641, 0.125641, 0.083322, 0.083322, 0.081792, 0.081792, 0.073982, 0.073982, 0.095288, 0.095288, 0.089671, 0.110734, 0.110734, 0.354193, 0.354193, 0.178752, 0.178752, 0.139438, 0.131562, 0.128289]"
CC(O)C1N=C2c3ccccc3S(=O)(=O)N2C1=O,"[-0.412277, 0.300714, -0.657638, -0.044733, -0.436565, 0.33164, 0.003165, -0.072125, -0.058859, -0.060241, -0.060945, -0.134781, 1.193435, -0.556377, -0.556377, -0.386918, 0.576359, -0.553472, 0.128426, 0.128426, 0.128426, 0.040435, 0.444844, 0.145804, 0.140817, 0.135267, 0.137654, 0.155894]"
[O-][N+](=O)c1c(-c2c(=O)c3c(n4c2NCC4)CCC3)cccc1,"[-0.443275, 0.606754, -0.403202, 0.001461, 0.097395, -0.281652, 0.383532, -0.699735, -0.161467, 0.178743, -0.076157, 0.294576, -0.410322, 0.020246, -0.040887, -0.188322, -0.103019, -0.127133, -0.132309, -0.051887, -0.088803, -0.115357, 0.339627, 0.081696, 0.081696, 0.101376, 0.101376, 0.100685, 0.100685, 0.077444, 0.077444, 0.075717, 0.075717, 0.13568, 0.123027, 0.12787, 0.140777]"
CCOC(=O)c1cn(C(=O)c2ccco2)nc1C(F)(F)F,"[-0.364844, 0.125062, -0.270975, 0.610424, -0.591042, -0.165469, -0.002759, 0.090863, 0.464226, -0.521597, 0.033403, -0.12299, -0.195932, 0.091058, -0.128495, -0.292161, 0.003292, 0.765508, -0.242416, -0.242416, -0.242416, 0.119207, 0.119207, 0.119207, 0.071834, 0.071834, 0.174559, 0.185222, 0.174148, 0.164458]"
CC(=O)NCCC1=C(c2ccco2)Cc2ccc3c(c21)CCO3,"[-0.487493, 0.667414, -0.76365, -0.417342, 0.032816, -0.179446, 0.030041, -0.040365, 0.174051, -0.234493, -0.203418, 0.022396, -0.167646, -0.208348, 0.037199, -0.141135, -0.244082, 0.211715, -0.051611, -0.034196, -0.184294, 0.086377, -0.314611, 0.159663, 0.159663, 0.159663, 0.347479, 0.066449, 0.066449, 0.099256, 0.099256, 0.149477, 0.149231, 0.127857, 0.116067, 0.116067, 0.118348, 0.129544, 0.100362, 0.100362, 0.072462, 0.072462]"
CCOc1ccccc1C([NH3+])(C(=O)[O-])C(F)(F)F,"[-0.372557, 0.123007, -0.266415, 0.226186, -0.230139, -0.055858, -0.130384, -0.09974, -0.08826, -0.035517, -0.443351, 0.6493, -0.715523, -0.729625, 0.71726, -0.234105, -0.234105, -0.234105, 0.118349, 0.118349, 0.118349, 0.066438, 0.066438, 0.138753, 0.117005, 0.111727, 0.117929, 0.393532, 0.393532, 0.393532]"
CS(=O)(=O)Nc1cc(OC2CC2)cnc1C[NH3+],"[-0.57338, 1.310003, -0.654902, -0.654902, -0.567058, 0.174967, -0.239883, 0.236772, -0.262135, 0.154907, -0.265473, -0.265473, -0.047693, -0.345413, 0.124761, -0.012625, -0.427756, 0.217254, 0.217254, 0.217254, 0.383125, 0.172472, 0.083561, 0.128561, 0.128561, 0.128561, 0.128561, 0.111873, 0.109924, 0.109924, 0.392799, 0.392799, 0.392799]"
NC(=O)Cc1nc2ccccc2n1CC(O)c1c(F)cccc1F,"[-0.665195, 0.688378, -0.732081, -0.373, 0.365, -0.614375, 0.157919, -0.16366, -0.115919, -0.103117, -0.181231, 0.090374, -0.095931, -0.084565, 0.24303, -0.554478, -0.231522, 0.285618, -0.150749, -0.261277, -0.029548, -0.261277, 0.285618, -0.150749, 0.368152, 0.368152, 0.15436, 0.15436, 0.124224, 0.107222, 0.111036, 0.127466, 0.11211, 0.11211, 0.057679, 0.432478, 0.150365, 0.122659, 0.150365]"
Nc1cc(Cl)c(N2CCOCC2)c(Br)c1,"[-0.69216, 0.340034, -0.30668, 0.120745, -0.135702, 0.017084, -0.187503, -0.072568, 0.049632, -0.352956, 0.051035, -0.073646, 0.070465, -0.099213, -0.289753, 0.359903, 0.361769, 0.151853, 0.092147, 0.046771, 0.078633, 0.055313, 0.055403, 0.076508, 0.091716, 0.047776, 0.143393]"
O=c1cc(N2CCOCC2)oc2cc(F)ccc12,"[-0.689458, 0.473537, -0.494844, 0.413187, -0.139779, -0.069581, 0.039198, -0.342954, 0.039198, -0.069581, -0.201607, 0.283538, -0.346205, 0.338013, -0.158825, -0.250764, -0.036416, -0.164555, 0.177485, 0.103927, 0.103927, 0.079241, 0.079241, 0.079241, 0.079241, 0.103927, 0.103927, 0.193061, 0.15736, 0.117321]"
C#CC[NH+](CC)CC(=O)Nc1ccc(NC(C)=O)cc1,"[-0.352966, -0.001294, -0.034547, 0.015179, 0.006087, -0.354116, -0.214771, 0.575128, -0.598865, -0.405946, 0.229073, -0.183537, -0.170598, 0.213285, -0.436165, 0.678039, -0.490807, -0.739343, -0.170598, -0.183537, 0.280744, 0.161615, 0.161615, 0.311672, 0.118949, 0.118949, 0.121009, 0.121009, 0.121009, 0.178351, 0.178351, 0.366164, 0.133908, 0.133908, 0.365135, 0.160031, 0.160031, 0.160031, 0.133908, 0.133908]"
O=C1C(C[NH+]2CCCC2)C(=O)N(c2ccccc2)C1c1ccccc1,"[-0.479728, 0.489181, -0.252466, -0.045844, 0.041181, -0.046496, -0.141453, -0.141453, -0.046496, 0.517106, -0.581251, -0.198434, 0.185769, -0.180475, -0.082164, -0.113006, -0.082164, -0.180475, -0.052888, 0.051115, -0.143727, -0.086752, -0.098345, -0.086752, -0.143727, 0.199385, 0.128979, 0.128979, 0.33206, 0.113185, 0.113185, 0.089142, 0.089142, 0.089142, 0.089142, 0.113185, 0.113185, 0.129539, 0.111635, 0.109376, 0.111635, 0.129539, 0.138208, 0.120736, 0.110779, 0.108066, 0.110779, 0.120736]"
S1(=O)(=O)Cc2c(cccc2)P([O-])(=O)c2c(cccc2)C1,"[1.119774, -0.59085, -0.61124, -0.340525, 0.107203, -0.17843, -0.048413, -0.108967, -0.105458, -0.13608, 1.007848, -0.775333, -0.770326, -0.183281, 0.115564, -0.139233, -0.099586, -0.111666, -0.061698, -0.344729, 0.1348, 0.135456, 0.109043, 0.076928, 0.072781, 0.079609, 0.088533, 0.075312, 0.076956, 0.109382, 0.140876, 0.15575]"
CC(C)(C)OC(=O)NCC1OCC2(C[NH2+]C2)CO1,"[-0.433381, 0.45683, -0.433381, -0.433381, -0.38924, 0.751254, -0.682561, -0.464941, -0.072427, 0.334905, -0.351958, 0.013547, 0.043008, -0.051617, -0.208461, -0.051617, 0.013547, -0.351958, 0.125691, 0.125691, 0.125691, 0.125691, 0.125691, 0.125691, 0.125691, 0.125691, 0.125691, 0.34971, 0.09637, 0.09637, 0.038616, 0.084866, 0.084866, 0.126283, 0.126283, 0.377475, 0.377475, 0.126283, 0.126283, 0.084866, 0.084866]"
CC(C)(C)OC(=O)NCc1ccc(F)c(C(N)=O)c1F,"[-0.432826, 0.454167, -0.432826, -0.432826, -0.351137, 0.749055, -0.722455, -0.484981, 0.016808, -0.054732, -0.069722, -0.24373, 0.308994, -0.148862, -0.296413, 0.663232, -0.671918, -0.713513, 0.256526, -0.134027, 0.125525, 0.125525, 0.125525, 0.125525, 0.125525, 0.125525, 0.125525, 0.125525, 0.125525, 0.366621, 0.07946, 0.07946, 0.13578, 0.156627, 0.396757, 0.396757]"
C[N@@H+](C1CCCC1)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1CNC(=O)C2,"[-0.247307, -0.06167, 0.130085, -0.188399, -0.116999, -0.116999, -0.188399, 0.215837, -0.428126, -0.428126, 0.445778, -0.613647, -0.205073, 0.14448, -0.173604, -0.177853, 0.102041, -0.032477, -0.391185, 0.615742, -0.747455, -0.33192, 0.147024, 0.147024, 0.147024, 0.318489, 0.083796, 0.095467, 0.095467, 0.073602, 0.073602, 0.073602, 0.073602, 0.095467, 0.095467, 0.149635, 0.149635, 0.149635, 0.149635, 0.149635, 0.149635, 0.086474, 0.095977, 0.095977, 0.095963, 0.095963, 0.08008, 0.094799, 0.094799, 0.35765, 0.140072, 0.140072]"
Clc1c(C)c(NC(=O)/C(Cl)=C(\Cl)C([O-])=O)ccc1,"[-0.129801, 0.098185, 0.03144, -0.355503, 0.187224, -0.412282, 0.549452, -0.621602, -0.066654, -0.047371, -0.03733, -0.0441, 0.692933, -0.772969, -0.771102, -0.181847, -0.068973, -0.166939, 0.121779, 0.125931, 0.120636, 0.370356, 0.127184, 0.11759, 0.133762]"
NC(N)=NS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl,"[-0.717186, 0.724674, -0.717186, -0.769075, 1.25482, -0.665852, -0.665852, -0.207121, 0.183427, -0.068014, -0.15376, -0.054863, 0.75974, -0.246553, -0.246553, -0.246553, -0.15376, 0.183427, -0.068014, 0.383926, 0.383926, 0.383926, 0.383926, 0.169275, 0.169275]"
Clc1c(Cl)ccc(C(P([O-])([O-])=O)CCN(O)C=O)c1,"[-0.132469, 0.093178, 0.071793, -0.135421, -0.150229, -0.128403, 0.152015, -0.270175, 1.324077, -1.011731, -1.011731, -1.02034, -0.138506, -0.083154, 0.031749, -0.435881, 0.338705, -0.527485, -0.213644, 0.131442, 0.117011, 0.08097, 0.073609, 0.073609, 0.088896, 0.088896, 0.386989, 0.076449, 0.129781]"
O=C(Nc1ccco1)c1cccc(NC(=O)C2CCCO2)c1,"[-0.652923, 0.574999, -0.434238, 0.369462, -0.313439, -0.19233, -0.001024, -0.199624, -0.037365, -0.14196, -0.071638, -0.187251, 0.259241, -0.416884, 0.526143, -0.598717, 0.081917, -0.169969, -0.152322, 0.073768, -0.366763, -0.217209, 0.376357, 0.173641, 0.1507, 0.130901, 0.123691, 0.117668, 0.121571, 0.356839, 0.087614, 0.09558, 0.09558, 0.088177, 0.088177, 0.058153, 0.058153, 0.145325]"
s1c2c(nc1)cc1c3c2C(=O)N(CC[NH+](C)C)C(=O)c3ccc1,"[0.049846, 0.004321, 0.183108, -0.394973, 0.074376, -0.144671, 0.065678, 0.047425, -0.133786, 0.515529, -0.558233, -0.189805, -0.052154, -0.073789, 0.079395, -0.247766, -0.245086, 0.510836, -0.578266, -0.109656, -0.040663, -0.098115, -0.088844, 0.181839, 0.155852, 0.106437, 0.125223, 0.12005, 0.125828, 0.340156, 0.149711, 0.151525, 0.142195, 0.14506, 0.151093, 0.140631, 0.125532, 0.128593, 0.13557]"
O=C(N(n1nc2c(n1)C(=O)c1c(cccc1)C2=O)C(=O)C)C,"[-0.530097, 0.654486, -0.265515, 0.352445, -0.266665, 0.035275, 0.035275, -0.266665, 0.427445, -0.481005, -0.051762, -0.051762, -0.072168, -0.056963, -0.056963, -0.072168, 0.427445, -0.481005, 0.654486, -0.530097, -0.515296, -0.515296, 0.126694, 0.128105, 0.128105, 0.126694, 0.186162, 0.186162, 0.186162, 0.186162, 0.186162, 0.186162]"
O=S1(=O)N=C(Oc2ccccc2Br)c2ccccc21,"[-0.589887, 1.209768, -0.589887, -0.595082, 0.467138, -0.220161, 0.194878, -0.186713, -0.06765, -0.085662, -0.118781, 0.009637, -0.087166, -0.057881, -0.070038, -0.06089, -0.056984, -0.063262, -0.124767, 0.159619, 0.124958, 0.124055, 0.138515, 0.120048, 0.135426, 0.133794, 0.156974]"
[NH3+]C1C=C(c2ccc(-c3cccc(F)c3)cc2)CC1,"[-0.483381, 0.216693, -0.257967, 0.079644, 0.043454, -0.12817, -0.135338, 0.061586, 0.091463, -0.174381, -0.05175, -0.246016, 0.305232, -0.171269, -0.282446, -0.139055, -0.128744, -0.16433, -0.180881, 0.390679, 0.394032, 0.410085, 0.067309, 0.137713, 0.109588, 0.111934, 0.114488, 0.111159, 0.146835, 0.14727, 0.117036, 0.113029, 0.09215, 0.09021, 0.090012, 0.102124]"
O=C([O-])CC(c1nc(C(=O)[O-])co1)C(F)(F)F,"[-0.837505, 0.734787, -0.812534, -0.287845, -0.244582, 0.394674, -0.491089, -0.004548, 0.689312, -0.810569, -0.81906, 0.019471, -0.157669, 0.764798, -0.246065, -0.246065, -0.246065, 0.13325, 0.13325, 0.167623, 0.16643]"
O=C([O-])CCCn1ccn(Cc2ccccc2)c1=O,"[-0.824867, 0.753623, -0.877707, -0.279228, -0.128301, -0.010637, -0.118876, -0.123852, -0.135005, -0.132455, -0.046476, 0.074014, -0.148769, -0.095092, -0.107333, -0.095092, -0.148769, 0.552124, -0.725409, 0.112628, 0.112628, 0.079566, 0.079566, 0.089602, 0.089602, 0.157939, 0.156616, 0.101216, 0.101216, 0.107395, 0.108019, 0.106701, 0.108019, 0.107395]"
Nc1cc(OC2CC2)ccc1I,"[-0.691352, 0.297214, -0.348007, 0.290227, -0.289062, 0.166976, -0.268067, -0.268067, -0.277959, -0.076331, -0.105732, -0.116064, 0.349739, 0.349739, 0.151822, 0.076643, 0.12705, 0.12705, 0.12705, 0.12705, 0.130483, 0.1196]"
CC1Cc2ccccc2N1C(C[NH3+])c1ccccn1,"[-0.395064, 0.173705, -0.211058, 0.026884, -0.144433, -0.141272, -0.098993, -0.203805, 0.121681, -0.247324, 0.012028, 0.002726, -0.427083, 0.198284, -0.168265, -0.02352, -0.149858, 0.094573, -0.380989, 0.114718, 0.114718, 0.114718, 0.048187, 0.099996, 0.099996, 0.115808, 0.102724, 0.107268, 0.126707, 0.110506, 0.098162, 0.098162, 0.38585, 0.38585, 0.38585, 0.116242, 0.1195, 0.124705, 0.09212]"
O=C1OC(=O)[C@H]2[C@H]3O[C@H](C(c4ccccc4)=C3c3ccccc3)[C@@H]12,"[-0.526891, 0.6517, -0.344165, 0.6517, -0.526891, -0.215917, 0.155823, -0.378771, 0.155823, -0.051059, 0.071858, -0.136671, -0.093466, -0.099652, -0.093466, -0.136671, -0.051059, 0.071858, -0.136671, -0.093466, -0.099652, -0.093466, -0.136671, -0.215917, 0.175537, 0.11304, 0.11304, 0.112524, 0.10845, 0.105354, 0.10845, 0.112524, 0.112524, 0.10845, 0.105354, 0.10845, 0.112524, 0.175537]"
CC(O)(C[NH+]1CC[NH+](CC[NH3+])CC1)c1cc(F)ccc1F,"[-0.446095, 0.37256, -0.603022, -0.166539, 0.017388, -0.077435, -0.0926, 0.035217, -0.101525, 0.018808, -0.452939, -0.0926, -0.077435, -0.092182, -0.254849, 0.287672, -0.16852, -0.202606, -0.19808, 0.237084, -0.149665, 0.139562, 0.139562, 0.139562, 0.437998, 0.142277, 0.142277, 0.345691, 0.144919, 0.144919, 0.146644, 0.146644, 0.332617, 0.146416, 0.146416, 0.118909, 0.118909, 0.405341, 0.405341, 0.405341, 0.146644, 0.146644, 0.144919, 0.144919, 0.161645, 0.156022, 0.157228]"
COc1ccc([NH+]2CCC(Nc3cnoc3C)CC2)cc1,"[-0.131363, -0.237161, 0.266952, -0.206755, -0.146043, 0.10914, -0.040505, -0.032458, -0.212829, 0.158001, -0.451726, 0.045101, -0.041473, -0.328858, -0.093814, 0.190867, -0.391312, -0.212829, -0.032458, -0.146043, -0.206755, 0.109007, 0.109007, 0.109007, 0.138226, 0.152652, 0.338715, 0.120373, 0.120373, 0.108477, 0.108477, 0.073543, 0.30335, 0.174107, 0.14281, 0.14281, 0.14281, 0.108477, 0.108477, 0.120373, 0.120373, 0.152652, 0.138226]"
Cc1sc2cc(-c3ccccc3)oc2c1C(=O)NCC[NH+](C)C,"[-0.369986, 0.119237, 0.046857, -0.08002, -0.254416, 0.177367, 0.016249, -0.132996, -0.095533, -0.105233, -0.095533, -0.132996, -0.176921, 0.162698, -0.235403, 0.582594, -0.646407, -0.392899, -0.004059, -0.076711, 0.078895, -0.247328, -0.247328, 0.136093, 0.136093, 0.136093, 0.176212, 0.115348, 0.110653, 0.106881, 0.110653, 0.115348, 0.321631, 0.099386, 0.099386, 0.116839, 0.116839, 0.339887, 0.145422, 0.145422, 0.145422, 0.145422, 0.145422, 0.145422]"
OC1N=[N+](C23CC4CC(C2)CC(C3)C4)NN1c1ccccc1,"[-0.582957, 0.376113, -0.204011, 0.296125, 0.210864, -0.247711, 0.055424, -0.201914, 0.053174, -0.254626, -0.198022, 0.056653, -0.252385, -0.200008, -0.17408, -0.139385, 0.155096, -0.186393, -0.075307, -0.118546, -0.074173, -0.188362, 0.4738, 0.130026, 0.102175, 0.100613, 0.066339, 0.083327, 0.081622, 0.065797, 0.109998, 0.122702, 0.081914, 0.080979, 0.065766, 0.110553, 0.107223, 0.080902, 0.082795, 0.36309, 0.132535, 0.11336, 0.106474, 0.113734, 0.118705]"
C=CC(=CNCCO)c1nnc2cc(C)c3ccccc3n12,"[-0.378103, -0.050796, -0.188849, 0.055731, -0.283023, -0.040984, 0.099933, -0.637033, 0.281296, -0.408152, -0.427466, 0.31175, -0.264105, 0.16224, -0.376114, -0.035414, -0.116695, -0.100001, -0.071397, -0.175964, 0.16238, -0.096281, 0.133308, 0.133308, 0.114334, 0.119118, 0.325974, 0.084605, 0.084605, 0.061976, 0.061976, 0.437927, 0.158075, 0.130717, 0.130717, 0.130717, 0.118776, 0.116093, 0.120718, 0.114103]"
Fc1ccc(C2(O)N3C(=[N+](c4ccc(OC)cc4)C2)CCCC3)cc1,"[-0.169453, 0.306429, -0.231575, -0.084028, -0.062141, 0.403457, -0.621566, -0.178895, 0.377137, -0.126463, 0.131751, -0.14379, -0.202475, 0.268443, -0.240384, -0.131205, -0.223819, -0.141101, -0.14639, -0.236768, -0.106073, -0.152977, -0.003155, -0.085901, -0.224912, 0.153794, 0.127594, 0.459629, 0.143413, 0.137222, 0.115397, 0.105218, 0.104617, 0.138122, 0.144304, 0.128094, 0.14372, 0.147625, 0.144583, 0.096209, 0.085614, 0.102196, 0.091592, 0.09481, 0.082863, 0.125278, 0.15396]"
Cc1nc2sc(SCC(=O)c3cccs3)cc2c(=O)n1C,"[-0.448851, 0.456725, -0.520187, 0.199716, 0.0481, -0.01981, -0.072985, -0.289514, 0.508764, -0.545123, -0.148748, -0.085935, -0.117664, -0.145562, 0.111377, -0.128561, -0.159152, 0.513394, -0.636221, -0.098552, -0.225147, 0.158082, 0.158082, 0.158082, 0.161171, 0.161171, 0.140223, 0.14347, 0.17861, 0.150515, 0.13151, 0.13151, 0.13151]"
O=C(Nc1c2ncccc2ccc1)C1(C)[NH+](CC2CC2)CC1,"[-0.561033, 0.509865, -0.379207, 0.168777, 0.120037, -0.387322, 0.114568, -0.151382, -0.076643, 0.037903, -0.153886, -0.078208, -0.181606, 0.17276, -0.428343, -0.064299, -0.04619, -0.043627, -0.227833, -0.240314, -0.012152, -0.223853, 0.31992, 0.09519, 0.131231, 0.131905, 0.120558, 0.119737, 0.130852, 0.145725, 0.166739, 0.151818, 0.322564, 0.130782, 0.107146, 0.09123, 0.120015, 0.118325, 0.117838, 0.116806, 0.12659, 0.114753, 0.124572, 0.127693]"
Cn1nc(C(=O)NCC(=O)C(C)(C)C)cc1OCc1ccccc1,"[-0.24556, 0.154028, -0.406253, 0.056045, 0.534863, -0.658652, -0.373288, -0.105126, 0.453335, -0.522162, 0.158583, -0.38079, -0.38079, -0.38079, -0.376832, 0.280752, -0.236944, 0.031647, 0.066547, -0.150197, -0.09446, -0.107763, -0.09446, -0.150197, 0.132276, 0.132276, 0.132276, 0.330711, 0.125909, 0.125909, 0.116728, 0.116728, 0.116728, 0.116728, 0.116728, 0.116728, 0.116728, 0.116728, 0.116728, 0.174725, 0.089264, 0.089264, 0.114178, 0.106179, 0.104581, 0.106179, 0.114178]"
CC(=O)c1ccc(-c2ccccc2C(F)(F)F)cn1,"[-0.485228, 0.548067, -0.555512, 0.122423, -0.148013, -0.063236, 0.009792, 0.066396, -0.128398, -0.066974, -0.090049, -0.082388, -0.181769, 0.758133, -0.255131, -0.254163, -0.248034, 0.080973, -0.412969, 0.181272, 0.163468, 0.154919, 0.145367, 0.140665, 0.124406, 0.11992, 0.120526, 0.1277, 0.107841]"
CS(=O)(=O)N(C(=O)C1COCCO1)c1cccc(O)c1,"[-0.57434, 1.319071, -0.640501, -0.640501, -0.376956, 0.549289, -0.600392, 0.045489, 0.002107, -0.324107, 0.017648, 0.019431, -0.282365, 0.198684, -0.192282, -0.048197, -0.248992, 0.355963, -0.565944, -0.301485, 0.231982, 0.231982, 0.231982, 0.09196, 0.084001, 0.084001, 0.080677, 0.080677, 0.079206, 0.079206, 0.128089, 0.114665, 0.146775, 0.465384, 0.157791]"
CC(C[NH+](C)C)[NH+]1CCN(c2ccc(N)cc2)CC1,"[-0.41166, 0.13686, -0.121177, 0.080613, -0.247382, -0.247382, -0.03784, -0.069723, -0.054779, -0.242579, 0.131868, -0.177541, -0.214118, 0.274168, -0.744092, -0.214118, -0.177541, -0.054779, -0.069723, 0.138313, 0.138313, 0.138313, 0.120646, 0.144931, 0.144931, 0.339407, 0.147568, 0.147568, 0.147568, 0.147568, 0.147568, 0.147568, 0.328158, 0.131086, 0.131086, 0.093899, 0.093899, 0.115768, 0.125391, 0.350121, 0.350121, 0.125391, 0.115768, 0.093899, 0.093899, 0.131086, 0.131086]"
s1c2c(cc1CCC)[C@@H]1c3c(cc(O)c(O)c3)CC[C@H]1[NH2+]C2,"[-0.001755, -0.077844, 0.015211, -0.242638, 0.050673, -0.155384, -0.06963, -0.326598, -0.073586, 0.012237, 0.05026, -0.293474, 0.198885, -0.533644, 0.204682, -0.540169, -0.262929, -0.147811, -0.192951, 0.129122, -0.239363, -0.012445, 0.132082, 0.098272, 0.090451, 0.063914, 0.069291, 0.098838, 0.099502, 0.101108, 0.098694, 0.142924, 0.462927, 0.44385, 0.135332, 0.083395, 0.092744, 0.099019, 0.099173, 0.090127, 0.369707, 0.391941, 0.122888, 0.122972]"
COC(=O)c1cccc2nc(I)sc12,"[-0.128207, -0.238104, 0.597, -0.580634, -0.098922, -0.08465, -0.088672, -0.119884, 0.196521, -0.403045, 0.134755, 0.022418, 0.066654, -0.018296, 0.114967, 0.114967, 0.114967, 0.129697, 0.126753, 0.141716]"
Cn1cc2c3c(c(Br)ccc13)C[NH2+]C2,"[-0.231764, 0.043593, -0.113289, -0.072593, -0.084905, 0.005158, 0.037572, -0.13995, -0.151135, -0.165603, 0.09817, -0.023357, -0.174024, -0.004329, 0.122011, 0.122011, 0.122011, 0.148336, 0.123749, 0.133819, 0.120386, 0.120386, 0.367102, 0.367102, 0.114772, 0.114772]"
CC1COCC2(CCC[NH2+]C2)[NH+]1Cc1ccccc1,"[-0.401033, 0.129711, -0.004865, -0.285118, -0.052101, 0.175947, -0.225956, -0.148911, -0.013927, -0.178462, -0.113428, -0.093226, -0.115816, 0.069695, -0.148924, -0.089743, -0.095325, -0.089743, -0.148924, 0.137129, 0.137129, 0.137129, 0.090045, 0.098839, 0.098839, 0.119397, 0.119397, 0.111642, 0.111642, 0.10538, 0.10538, 0.11127, 0.11127, 0.379169, 0.379169, 0.149459, 0.149459, 0.303013, 0.140774, 0.140774, 0.129641, 0.111997, 0.110564, 0.111997, 0.129641]"
O=C1N(C)CC(C(=O)Nc2ccc(OC)cc2)C1=O,"[-0.639354, 0.38946, -0.040183, -0.217372, -0.043696, -0.265132, 0.583008, -0.619083, -0.418961, 0.213171, -0.175404, -0.20747, 0.246739, -0.254, -0.127386, -0.226283, -0.168189, 0.403424, -0.438685, 0.130843, 0.12648, 0.127381, 0.110393, 0.098602, 0.196506, 0.372171, 0.140289, 0.134312, 0.101959, 0.100612, 0.112616, 0.13177, 0.121461]"
Cc1oc(C(C)(C)C)c(C[NH+]2CCCC2)c1C(=O)[O-],"[-0.403447, 0.267467, -0.19416, 0.127855, 0.212728, -0.382068, -0.385716, -0.379309, -0.094314, -0.053385, 0.035447, -0.037394, -0.137049, -0.138979, -0.041201, -0.273158, 0.725009, -0.811817, -0.813618, 0.135466, 0.139466, 0.14017, 0.115378, 0.111627, 0.117, 0.1199, 0.116411, 0.109544, 0.114884, 0.109836, 0.113765, 0.109756, 0.122974, 0.341778, 0.086346, 0.115378, 0.094006, 0.085896, 0.084818, 0.094472, 0.114499, 0.083741]"
COc1c(COC(=O)c2ccccc2C)cnc(CO)c1C,"[-0.130927, -0.260175, 0.187062, -0.06456, 0.044324, -0.269451, 0.618424, -0.60066, -0.137778, -0.091185, -0.111398, -0.072676, -0.164037, 0.163746, -0.380943, 0.076237, -0.459662, 0.165376, 0.069519, -0.606001, -0.005442, -0.371755, 0.107619, 0.107619, 0.107619, 0.093269, 0.093269, 0.117766, 0.115288, 0.114053, 0.117625, 0.12377, 0.12377, 0.12377, 0.099548, 0.070898, 0.070898, 0.408281, 0.135634, 0.135634, 0.135634]"
C[NH+](C)C(C)(C)C(O)(c1ccccc1)c1ccccc1,"[-0.222867, 0.020915, -0.222867, 0.24508, -0.427416, -0.427416, 0.208281, -0.559057, 0.005835, -0.13501, -0.093065, -0.102144, -0.093065, -0.13501, 0.005835, -0.13501, -0.093065, -0.102144, -0.093065, -0.13501, 0.132663, 0.132663, 0.132663, 0.334756, 0.132663, 0.132663, 0.132663, 0.138329, 0.138329, 0.138329, 0.138329, 0.138329, 0.138329, 0.420622, 0.115956, 0.108294, 0.105966, 0.108294, 0.115956, 0.115956, 0.108294, 0.105966, 0.108294, 0.115956]"
[O-]C(=O)[C@@H]([NH3+])[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C)C,"[-0.785905, 0.671912, -0.786111, 0.000159, -0.428892, 0.218253, -0.341098, 0.296186, -0.342078, 0.099444, 0.046784, -0.562178, 0.131664, -0.619776, 0.139528, -0.609624, 0.017813, -0.423715, 0.664101, -0.709839, -0.492946, -0.403085, 0.116336, 0.39392, 0.345598, 0.402343, 0.070262, 0.057115, 0.07516, 0.074128, 0.065328, 0.44699, 0.059913, 0.378661, 0.046959, 0.425175, 0.090412, 0.327401, 0.157894, 0.16015, 0.157893, 0.122903, 0.123617, 0.121246]"
OC1=Nc2ccc(Cl)cc2C(c2ccccc2)C1N1CCOCC1,"[-0.523947, 0.504798, -0.600073, 0.193341, -0.151261, -0.164512, 0.146297, -0.156369, -0.20083, 0.017346, -0.077239, 0.081363, -0.14526, -0.087574, -0.107167, -0.087574, -0.14526, -0.032206, -0.208554, -0.083452, 0.047026, -0.352113, 0.047026, -0.083452, 0.475241, 0.121435, 0.13354, 0.124999, 0.091185, 0.109434, 0.105271, 0.104632, 0.105271, 0.109434, 0.107041, 0.075758, 0.075758, 0.069783, 0.069783, 0.069783, 0.069783, 0.075758, 0.075758]"
O=C([O-])c1cccc(C(=O)[O-])c1C1[NH2+]CCc2ccccc21,"[-0.779602, 0.682998, -0.785879, -0.087362, -0.105296, -0.083201, -0.105296, -0.087362, 0.682998, -0.779602, -0.785879, 0.006934, 0.067087, -0.210186, 0.004213, -0.192371, 0.063869, -0.14756, -0.100175, -0.09931, -0.125108, -0.009057, 0.115368, 0.117061, 0.115368, 0.105703, 0.325542, 0.325542, 0.106434, 0.106434, 0.107285, 0.107285, 0.11341, 0.109073, 0.110729, 0.109915]"
CCc1cc2nnc3c([O-])c(CC[NH3+])ccc3n2n1,"[-0.314057, -0.129704, 0.236193, -0.362335, 0.249445, -0.332127, -0.214681, -0.025682, 0.334263, -0.728716, -0.07326, -0.174986, 0.06158, -0.440163, -0.080935, -0.268705, 0.12739, 0.118069, -0.432001, 0.104516, 0.10546, 0.104914, 0.091554, 0.096034, 0.176588, 0.095092, 0.087488, 0.087764, 0.087488, 0.395098, 0.39328, 0.391293, 0.118676, 0.11517]"
Cc1cc(C)c(C(=O)OCC(=O)c2ccc[nH]2)c(C)c1,"[-0.376215, 0.183983, -0.241846, 0.163618, -0.378786, -0.222627, 0.642985, -0.594703, -0.269824, -0.058041, 0.411497, -0.565307, -0.006053, -0.183907, -0.214081, 0.026351, -0.234237, 0.163618, -0.378786, -0.241846, 0.120504, 0.120504, 0.120504, 0.119956, 0.123741, 0.123741, 0.123741, 0.125868, 0.125868, 0.14403, 0.135115, 0.12838, 0.371074, 0.123741, 0.123741, 0.123741, 0.119956]"
CCC(=O)c1ccc(Oc2nc(=O)ccs2)cc1,"[-0.307019, -0.212867, 0.482372, -0.544529, -0.061222, -0.060236, -0.18937, 0.248193, -0.207711, 0.414059, -0.562763, 0.634125, -0.654027, -0.251029, -0.035451, 0.063805, -0.18937, -0.060236, 0.103626, 0.103626, 0.103626, 0.123223, 0.123223, 0.123404, 0.158238, 0.172981, 0.19969, 0.158238, 0.123404]"
Cc1oc(-c2ccsc2)nc1CSc1nc2[nH]ncc2c(=O)[nH]1,"[-0.40362, 0.214092, -0.212159, 0.37813, -0.025937, -0.137888, -0.187843, 0.129123, -0.206013, -0.541082, 0.083385, -0.167731, -0.071702, 0.374311, -0.491376, 0.348703, -0.155679, -0.333442, 0.029635, -0.273567, 0.598267, -0.66356, -0.399584, 0.142517, 0.142517, 0.142517, 0.136528, 0.171967, 0.171526, 0.146778, 0.146778, 0.37915, 0.146246, 0.389011]"
CCc1n[nH]c(S(=O)Cc2ccccc2C(F)(F)F)n1,"[-0.313593, -0.157629, 0.371423, -0.37639, -0.107022, 0.190455, 0.58846, -0.662046, -0.305911, 0.121598, -0.130071, -0.067992, -0.081969, -0.085531, -0.183592, 0.759703, -0.252695, -0.252695, -0.252695, -0.527074, 0.107173, 0.107173, 0.107173, 0.106368, 0.106368, 0.381766, 0.15369, 0.15369, 0.127086, 0.122053, 0.123978, 0.128748]"
CCOC(=O)c1cccc(-n2ccnc2C(N)=O)c1,"[-0.362637, 0.123205, -0.277833, 0.602891, -0.621608, -0.063587, -0.092563, -0.07495, -0.122759, 0.159308, 0.005839, -0.097459, -0.019367, -0.466257, 0.126762, 0.57294, -0.658152, -0.683523, -0.160057, 0.118454, 0.118454, 0.118454, 0.072441, 0.072441, 0.125045, 0.126806, 0.138284, 0.17287, 0.133583, 0.387346, 0.387346, 0.138285]"
CC(C)[NH2+]Cc1ncncc1NC(=O)OC(C)(C)C,"[-0.399887, 0.241544, -0.399887, -0.213167, -0.088316, 0.191023, -0.393032, 0.237455, -0.426071, 0.051017, 0.136648, -0.445719, 0.757089, -0.604412, -0.373446, 0.455885, -0.434922, -0.434922, -0.434922, 0.128787, 0.128787, 0.128787, 0.082505, 0.128787, 0.128787, 0.128787, 0.349552, 0.349552, 0.153853, 0.153853, 0.094839, 0.11278, 0.361073, 0.127479, 0.127479, 0.127479, 0.127479, 0.127479, 0.127479, 0.127479, 0.127479, 0.127479]"
COCCNc1nc2c(OC)cc(Cl)c(C)c2s1,"[-0.13201, -0.307677, 0.047542, -0.013631, -0.376449, 0.32657, -0.478154, 0.078287, 0.203962, -0.220302, -0.120287, -0.300334, 0.098506, -0.128375, 0.044063, -0.356519, -0.063443, -0.033297, 0.094428, 0.094428, 0.094428, 0.067992, 0.067992, 0.076184, 0.076184, 0.343712, 0.099372, 0.099372, 0.099372, 0.148999, 0.123028, 0.123028, 0.123028]"
ClCC1(C)SC(N2c3c(cccc3)OCC2C)=NC1=O,"[-0.173664, -0.095623, 0.081259, -0.383269, -0.08754, 0.360057, -0.121603, 0.043262, 0.195332, -0.208159, -0.07201, -0.113821, -0.149142, -0.245325, 0.000781, 0.142151, -0.383482, -0.611545, 0.576392, -0.607427, 0.142847, 0.131928, 0.126437, 0.139173, 0.133884, 0.142539, 0.115085, 0.115, 0.130095, 0.109485, 0.087735, 0.095233, 0.11853, 0.13097, 0.134435]"
CC(C)([NH3+])Cc1nc2cc(Br)ccc2o1,"[-0.437655, 0.409472, -0.437655, -0.510543, -0.349482, 0.459561, -0.510963, 0.154481, -0.201363, 0.107025, -0.139561, -0.136876, -0.160601, 0.171385, -0.227712, 0.136131, 0.136131, 0.136131, 0.136131, 0.136131, 0.136131, 0.406245, 0.406245, 0.406245, 0.162115, 0.162115, 0.158552, 0.137106, 0.155074]"
O=C(c1ccccc1)c1nc2c(N3CC[NH2+]CC3)cccc2[nH]1,"[-0.531992, 0.395265, -0.033444, -0.113379, -0.090935, -0.075837, -0.093434, -0.106384, 0.202247, -0.45026, 0.068101, 0.12831, -0.184998, -0.054733, -0.032936, -0.196613, -0.024564, -0.064902, -0.231809, -0.062756, -0.225776, 0.180879, -0.31019, 0.124128, 0.117278, 0.115424, 0.11576, 0.122715, 0.102633, 0.071308, 0.109135, 0.118705, 0.364421, 0.39012, 0.116474, 0.106755, 0.112306, 0.081694, 0.13087, 0.110111, 0.135494, 0.364806]"
O=C1C2=CCC[C@@H](C)[C@]2(C)[C@@H]2C(C)(C)OO[C@@H]2C1,"[-0.576812, 0.524489, -0.122856, -0.08161, -0.127501, -0.150752, 0.023905, -0.363774, 0.140523, -0.383037, -0.19744, 0.355999, -0.441454, -0.414855, -0.248379, -0.225565, 0.192753, -0.317729, 0.109825, 0.089695, 0.091329, 0.08363, 0.070272, 0.046456, 0.109973, 0.103407, 0.098546, 0.12191, 0.122343, 0.115948, 0.114404, 0.128989, 0.13665, 0.125777, 0.134381, 0.140012, 0.131674, 0.052834, 0.153661, 0.13238]"
O1c2n(nc3c2cccc3)[C@@H](Cc2ccccc2)C1,"[-0.249794, 0.250845, 0.071042, -0.513147, 0.175776, -0.133171, -0.096119, -0.133617, -0.08491, -0.176607, 0.087142, -0.225933, 0.105364, -0.162143, -0.093964, -0.111514, -0.091215, -0.159374, 0.023695, 0.115685, 0.108659, 0.109785, 0.125857, 0.091886, 0.104579, 0.107265, 0.112636, 0.107357, 0.106842, 0.105131, 0.116265, 0.100513, 0.105185]"
SC[C@H](O)[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)CC(C)C,"[-0.299164, -0.165714, 0.244364, -0.645867, -0.191982, 0.57102, -0.625103, -0.410709, -0.023783, 0.530649, -0.668746, -0.357272, -0.157827, 0.235462, -0.388161, -0.388161, -0.388161, -0.166927, 0.131215, -0.366542, -0.366542, 0.176992, 0.123467, 0.123467, 0.031715, 0.398988, 0.113936, 0.319257, 0.095534, 0.351898, 0.103214, 0.103214, 0.103214, 0.112906, 0.112906, 0.112906, 0.112906, 0.112906, 0.112906, 0.112906, 0.112906, 0.112906, 0.081683, 0.081683, 0.0429, 0.105106, 0.105106, 0.105106, 0.105106, 0.105106, 0.105106]"
Cc1cc2c(c(=O)[nH]1)C(=O)OC2=Cc1ccc(C#Cc2ccccc2)o1,"[-0.432772, 0.385727, -0.29077, 0.101054, -0.331976, 0.59634, -0.688815, -0.360618, 0.621149, -0.602497, -0.274778, 0.199769, -0.245839, 0.244215, -0.204326, -0.212524, 0.272983, -0.195808, -0.062047, 0.110939, -0.125419, -0.093234, -0.088357, -0.093234, -0.125419, -0.206752, 0.15483, 0.15483, 0.15483, 0.16161, 0.385116, 0.181784, 0.159207, 0.170197, 0.118967, 0.11497, 0.112733, 0.11497, 0.118967]"
Cn1c(=O)c2c(nc(NC(N)=O)n2C)n(C)c1=O,"[-0.198061, -0.18862, 0.495101, -0.626835, -0.1846, 0.279585, -0.579146, 0.466177, -0.505889, 0.790707, -0.749062, -0.742337, 0.005057, -0.22638, -0.110439, -0.201677, 0.592349, -0.661165, 0.124164, 0.124164, 0.124164, 0.395517, 0.399031, 0.399031, 0.132618, 0.132618, 0.132618, 0.127104, 0.127104, 0.127104]"
COc1cc(Br)c([C@H]2N=C(C)N(C)C2=[NH2+])cc1OC,"[-0.129843, -0.178462, 0.168581, -0.269986, 0.061746, -0.098593, 0.009059, 0.027068, -0.546778, 0.428953, -0.44427, -0.110454, -0.232545, 0.415274, -0.547919, -0.238101, 0.163114, -0.223209, -0.12964, 0.104792, 0.104792, 0.104792, 0.150952, 0.175342, 0.168814, 0.168814, 0.168814, 0.145003, 0.145003, 0.145003, 0.411403, 0.411403, 0.156699, 0.104792, 0.104792, 0.104792]"
Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1,"[-0.681744, 0.62957, -0.625583, 0.305508, -0.109253, -0.485366, 0.153225, -0.136347, 0.238719, -0.354964, 0.124013, 0.070725, -0.638031, 0.136496, -0.627291, 0.115023, -0.192624, 0.554255, -0.694152, -0.459404, 0.401484, 0.401484, 0.128943, 0.074752, 0.063277, 0.069149, 0.069149, 0.446572, 0.090941, 0.45205, 0.084772, 0.394654]"
CC(C)(C(=O)[O-])n1nc(C(=O)[O-])cc1-c1ccco1,"[-0.393575, 0.168035, -0.393575, 0.659739, -0.798764, -0.804822, 0.102103, -0.371367, 0.019527, 0.686538, -0.807899, -0.831024, -0.270425, 0.069663, 0.157253, -0.2275, -0.200456, 0.02399, -0.140124, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.124873, 0.155334, 0.166607, 0.151981, 0.129519]"
COC(=O)N=c1n(C)c2ccccc2n1CC(=O)c1ccccc1,"[-0.117324, -0.318477, 0.775798, -0.675625, -0.711271, 0.454863, -0.061997, -0.208978, 0.085778, -0.176697, -0.103849, -0.105956, -0.171858, 0.08916, -0.135426, -0.160129, 0.460511, -0.521355, -0.049515, -0.100983, -0.095336, -0.068185, -0.095336, -0.100983, 0.11008, 0.11008, 0.11008, 0.128932, 0.128932, 0.128932, 0.136148, 0.112706, 0.112706, 0.142402, 0.149337, 0.149337, 0.122931, 0.11724, 0.113156, 0.11724, 0.122931]"
Cc1noc(C(C)C)c1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.408393, 0.297752, -0.357564, -0.05482, 0.251721, 0.052517, -0.352292, -0.356642, -0.311993, 0.629467, -0.596303, -0.434022, 0.466315, -0.605689, 0.175233, -0.237203, 0.144258, -0.158136, -0.168138, -0.160415, 0.074764, -0.059072, -0.228204, 0.154359, 0.154359, 0.154359, 0.083848, 0.115588, 0.115588, 0.115588, 0.115588, 0.115588, 0.115588, 0.330694, 0.151083, 0.131574, 0.1364, 0.135551, 0.135551, 0.135551]"
Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)[O-],"[-0.37947, 0.268763, -0.41331, 0.12745, 0.177091, -0.192193, -0.039604, -0.245737, 0.324913, -0.162482, -0.309698, -0.006656, 0.407134, -0.217279, -0.217279, -0.228393, 0.712802, -0.813987, -0.821134, 0.132418, 0.132418, 0.132418, 0.121086, 0.126145, 0.153303, 0.155418, 0.075865]"
O=C1CCCCC1n1nnc(-c2cccc(F)c2)n1,"[-0.538467, 0.512313, -0.262978, -0.109955, -0.131267, -0.166922, -0.038627, 0.254139, -0.138371, -0.315565, 0.272116, 0.048003, -0.13976, -0.054469, -0.219881, 0.306918, -0.165356, -0.249652, -0.353144, 0.127309, 0.127309, 0.084565, 0.084565, 0.086998, 0.086998, 0.096548, 0.096548, 0.162947, 0.116059, 0.123613, 0.148543, 0.148924]"
COCCCNC(=O)c1snnc1C(C)(C)C,"[-0.131558, -0.318793, 0.069798, -0.192781, 0.038827, -0.378208, 0.568886, -0.65204, -0.175082, 0.217399, -0.226155, -0.137872, 0.122568, 0.232917, -0.388009, -0.388009, -0.388009, 0.092104, 0.092104, 0.092104, 0.057761, 0.057761, 0.091187, 0.091187, 0.082858, 0.082858, 0.35315, 0.114783, 0.114783, 0.114783, 0.114783, 0.114783, 0.114783, 0.114783, 0.114783, 0.114783]"
CC(OC(=O)c1ccncc1F)c1cn(-c2ccccc2)nn1,"[-0.397238, 0.215809, -0.29804, 0.627346, -0.580196, -0.137571, -0.103842, 0.082356, -0.347794, -0.023315, 0.260882, -0.135769, 0.086526, -0.136653, 0.148383, 0.142254, -0.176658, -0.07481, -0.10615, -0.07481, -0.176658, -0.173035, -0.303535, 0.131373, 0.131373, 0.131373, 0.082629, 0.144547, 0.108348, 0.139865, 0.196957, 0.133154, 0.118249, 0.113249, 0.118249, 0.133154]"
[NH3+]CCCS(=O)(=O)Nc1c(Cl)cccc1C(F)(F)F,"[-0.438829, 0.054259, -0.146399, -0.338034, 1.26678, -0.644051, -0.644051, -0.590579, 0.19454, 0.078517, -0.086772, -0.13194, -0.057587, -0.082547, -0.190046, 0.770553, -0.250564, -0.250564, -0.250564, 0.396926, 0.396926, 0.396926, 0.103877, 0.103877, 0.10045, 0.10045, 0.172364, 0.172364, 0.385331, 0.143907, 0.133494, 0.130988]"
Cc1nn(C)c(Cl)c1COC(=O)C1(c2ccccc2F)CC1,"[-0.382042, 0.225333, -0.480393, 0.18517, -0.253888, 0.087959, -0.029202, -0.172735, 0.086325, -0.275219, 0.581892, -0.619329, -0.016359, -0.064133, -0.115192, -0.123093, -0.064949, -0.232935, 0.250429, -0.15206, -0.223157, -0.223157, 0.13297, 0.13297, 0.13297, 0.132677, 0.132677, 0.132677, 0.092898, 0.092898, 0.123807, 0.112717, 0.114398, 0.148217, 0.132214, 0.132214, 0.132214, 0.132214]"
O=C(CO)N1CCC2(c3ccccc3)CN(c3cccnc3)CC2C1,"[-0.674863, 0.485774, -0.012277, -0.595857, -0.135794, -0.025857, -0.196573, 0.078249, 0.054922, -0.152925, -0.095524, -0.112468, -0.095524, -0.152925, -0.078088, -0.157056, 0.141962, -0.153118, -0.124082, 0.052562, -0.424604, -0.005689, -0.04843, -0.063616, -0.0502, 0.100874, 0.100874, 0.414291, 0.084619, 0.084619, 0.098511, 0.098511, 0.116082, 0.105757, 0.106541, 0.105757, 0.116082, 0.074948, 0.074948, 0.122399, 0.126333, 0.084923, 0.09747, 0.077687, 0.077687, 0.0917, 0.090695, 0.090695]"
Cc1c(C(=O)[O-])sc2ncn(NCC3CCCO3)c(=O)c12,"[-0.36601, 0.172046, -0.195539, 0.709456, -0.786117, -0.823248, 0.057483, 0.188217, -0.464776, 0.209516, 0.002674, -0.352022, -0.100133, 0.202497, -0.185971, -0.152169, 0.073601, -0.382167, 0.493237, -0.589213, -0.211349, 0.125183, 0.125183, 0.125183, 0.143115, 0.288249, 0.086723, 0.086723, 0.052311, 0.092326, 0.092326, 0.083973, 0.083973, 0.05736, 0.05736]"
O=C1OC[C@H](OC)[C@H](C)/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@H]1C,"[-0.607362, 0.626965, -0.272865, -0.008671, 0.118804, -0.256202, -0.134738, 0.01729, -0.356684, -0.11765, -0.112959, -0.261479, 0.620512, -0.713368, -0.41742, 0.070046, -0.37428, 0.595255, -0.608449, -0.270088, 0.037767, -0.09733, -0.341368, 0.095801, 0.095801, 0.067382, 0.09349, 0.09349, 0.09349, 0.063963, 0.113595, 0.113595, 0.113595, 0.10282, 0.102787, 0.130982, 0.130982, 0.354176, 0.069633, 0.136944, 0.136944, 0.136944, 0.073778, 0.073778, 0.109935, 0.120123, 0.120123, 0.120123]"
O=C1CC(C(=O)Nc2nc3ccccc3[nH]2)C(c2ccccc2)O1,"[-0.627799, 0.678415, -0.314562, -0.159062, 0.60315, -0.602031, -0.44857, 0.534894, -0.639627, 0.146054, -0.174458, -0.122276, -0.115605, -0.191391, 0.149684, -0.380742, 0.164738, 0.03101, -0.14218, -0.090622, -0.110488, -0.090622, -0.14218, -0.318913, 0.175324, 0.175324, 0.143439, 0.385279, 0.123238, 0.106518, 0.107666, 0.129535, 0.390437, 0.076212, 0.111486, 0.109197, 0.108843, 0.109197, 0.111486]"
O=c1c(S(=O)C2CCCCC2)c(O)[nH]c2ccccc12,"[-0.604567, 0.433671, -0.414938, 0.569508, -0.727192, -0.057345, -0.160962, -0.113975, -0.121506, -0.1193, -0.141808, 0.524938, -0.525413, -0.38302, 0.232894, -0.205853, -0.05768, -0.116319, -0.080579, -0.128234, 0.089595, 0.079748, 0.079748, 0.069942, 0.069942, 0.063145, 0.063145, 0.069942, 0.069942, 0.079748, 0.079748, 0.492439, 0.403056, 0.147799, 0.116974, 0.116029, 0.106736]"
O=C(OC)c1cc(O)c(O)c(C(=O)C=C(C)C)c1,"[-0.626716, 0.599681, -0.242118, -0.128052, -0.091825, -0.216216, 0.205726, -0.520698, 0.225522, -0.470086, -0.147322, 0.512216, -0.574576, -0.367918, 0.334176, -0.401834, -0.401834, -0.11224, 0.111709, 0.111709, 0.111709, 0.153149, 0.470845, 0.450229, 0.119432, 0.131044, 0.131044, 0.131044, 0.131044, 0.131044, 0.131044, 0.109066]"
CC(C)CC1=NC(c2ccccc2C[NH+](C)CC(C)C)=[NH+]C(=O)C1,"[-0.374933, 0.157197, -0.368309, -0.282933, 0.482507, -0.469448, 0.505157, -0.092056, -0.085114, -0.09622, -0.041898, -0.155236, 0.090983, -0.099047, 0.049141, -0.244617, -0.110229, 0.103816, -0.360357, -0.381188, -0.382211, 0.669878, -0.51702, -0.446274, 0.109259, 0.112729, 0.114174, 0.046524, 0.113812, 0.111281, 0.107649, 0.129713, 0.141082, 0.141267, 0.12684, 0.124396, 0.137846, 0.145721, 0.117179, 0.315629, 0.147878, 0.148175, 0.146818, 0.119585, 0.133474, 0.059962, 0.111357, 0.109615, 0.113067, 0.113768, 0.120992, 0.118451, 0.404893, 0.267437, 0.237834]"
Cc1sc2nc(CC(C)[NH3+])cn2c1-c1ccco1,"[-0.355899, 0.033165, 0.016417, 0.224342, -0.582059, 0.199867, -0.249682, 0.255024, -0.401437, -0.485324, -0.189125, 0.009382, 0.008386, 0.161293, -0.226069, -0.199168, 0.030713, -0.147195, 0.138113, 0.138113, 0.138113, 0.116392, 0.116392, 0.070293, 0.124654, 0.124654, 0.124654, 0.399847, 0.399847, 0.399847, 0.155108, 0.163178, 0.153768, 0.134396]"
COc1cc2nc(CC(C)(C)[NH3+])cc(C)c2cc1OC,"[-0.128339, -0.212884, 0.187248, -0.307517, 0.217151, -0.482735, 0.290892, -0.299245, 0.398593, -0.430749, -0.430749, -0.511423, -0.280228, 0.173527, -0.372988, -0.028471, -0.268198, 0.158639, -0.179585, -0.133266, 0.103912, 0.103912, 0.103912, 0.140197, 0.117459, 0.117459, 0.131938, 0.131938, 0.131938, 0.131938, 0.131938, 0.131938, 0.402502, 0.402502, 0.402502, 0.130341, 0.127851, 0.127851, 0.127851, 0.128711, 0.103912, 0.103912, 0.103912]"
CN(C)c1cc(CC[NH3+])nc2cc(Cl)cc(Cl)c12,"[-0.224263, -0.095156, -0.224263, 0.20965, -0.314925, 0.313582, -0.238487, 0.067819, -0.462275, -0.468234, 0.247414, -0.256694, 0.189018, -0.12323, -0.245927, 0.156107, -0.111461, -0.127799, 0.105457, 0.105457, 0.105457, 0.105457, 0.105457, 0.105457, 0.146319, 0.121286, 0.121286, 0.084097, 0.084097, 0.404245, 0.404245, 0.404245, 0.147935, 0.158622]"
COc1ccccc1C(C)(C)C(=O)n1nc(C(F)(F)F)nc1N,"[-0.137233, -0.183953, 0.219257, -0.239706, -0.076149, -0.133335, -0.132887, -0.066077, 0.113935, -0.376859, -0.376859, 0.496261, -0.511335, -0.058679, -0.278729, 0.12984, 0.74554, -0.239661, -0.239661, -0.239661, -0.596728, 0.550307, -0.63655, 0.103942, 0.103942, 0.103942, 0.125128, 0.1109, 0.106806, 0.111175, 0.11841, 0.11841, 0.11841, 0.11841, 0.11841, 0.11841, 0.396315, 0.396315]"
CC1=NC(C)=C(C(=O)N2CCCCC2)C1S(=O)(=O)NC(C)(C)C,"[-0.43354, 0.398094, -0.49445, 0.302366, -0.398218, -0.209786, 0.511412, -0.666947, -0.163909, -0.018284, -0.146656, -0.120176, -0.146656, -0.018284, -0.268414, 1.218863, -0.618889, -0.618889, -0.591936, 0.422954, -0.420985, -0.420985, -0.420985, 0.154174, 0.154174, 0.154174, 0.142621, 0.142621, 0.142621, 0.078409, 0.078409, 0.081883, 0.081883, 0.073761, 0.073761, 0.081883, 0.081883, 0.078409, 0.078409, 0.180749, 0.35846, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891, 0.122891]"
Cn1c(N)nnc1SCc1csc(Br)c1,"[-0.212008, -0.080531, 0.494277, -0.718177, -0.524818, -0.407729, 0.207088, -0.072351, -0.154813, 0.115476, -0.235696, 0.09641, 0.00713, -0.060308, -0.21797, 0.133188, 0.133188, 0.133188, 0.387045, 0.387045, 0.123643, 0.123643, 0.183471, 0.159608]"
O=c1nc2ccccn2c2c(F)c(F)c(F)cc12,"[-0.685769, 0.5765, -0.641297, 0.389878, -0.209046, 0.003302, -0.152245, 0.015373, 0.011985, 0.062261, 0.131983, -0.09276, 0.092217, -0.093435, 0.21537, -0.115222, -0.195708, -0.07633, 0.156232, 0.138097, 0.152146, 0.145498, 0.170967]"
Cc1nn(C)c(C(=O)N2c3ccccc3CC2C)c1Br,"[-0.383402, 0.225556, -0.436993, 0.22177, -0.260565, -0.072631, 0.494806, -0.604369, -0.191537, 0.138006, -0.175711, -0.097054, -0.10704, -0.145865, 0.041691, -0.213591, 0.180069, -0.386982, -0.107332, -0.0417, 0.135875, 0.135875, 0.135875, 0.137326, 0.137326, 0.137326, 0.122127, 0.112109, 0.105519, 0.122327, 0.112651, 0.112651, 0.05046, 0.121809, 0.121809, 0.121809]"
COC1(c2ccccc2)CC[NH+](CC2(O)CCC[NH2+]C2)CC1,"[-0.131329, -0.326462, 0.2621, 0.006392, -0.134442, -0.097624, -0.104024, -0.097624, -0.134442, -0.248842, -0.02204, -0.00564, -0.148395, 0.322305, -0.60896, -0.257254, -0.145784, -0.007698, -0.169351, -0.101811, -0.02204, -0.248842, 0.094312, 0.094312, 0.094312, 0.111386, 0.10816, 0.104566, 0.10816, 0.111386, 0.118026, 0.118026, 0.114912, 0.114912, 0.316102, 0.138556, 0.138556, 0.442853, 0.119983, 0.119983, 0.096352, 0.096352, 0.103957, 0.103957, 0.366087, 0.366087, 0.127316, 0.127316, 0.114912, 0.114912, 0.118026, 0.118026]"
O=C(OC(C)(C)C)N1CCC(n2nnc(C#N)c2)CC1,"[-0.678963, 0.693611, -0.356176, 0.453902, -0.430548, -0.430548, -0.430548, -0.228531, -0.010142, -0.204297, 0.087338, 0.145342, -0.130225, -0.283962, 0.072378, 0.315883, -0.475208, -0.08692, -0.204297, -0.010142, 0.125372, 0.125372, 0.125372, 0.125372, 0.125372, 0.125372, 0.125372, 0.125372, 0.125372, 0.083993, 0.083993, 0.102445, 0.102445, 0.106432, 0.211522, 0.102445, 0.102445, 0.083993, 0.083993]"
COC(=O)CN(C)c1cn2nc(N)nc2cc1C(=O)[O-],"[-0.122875, -0.272672, 0.641212, -0.600112, -0.195269, -0.160377, -0.223546, 0.088418, -0.081607, 0.193134, -0.571668, 0.574886, -0.725238, -0.681989, 0.309969, -0.234331, -0.070817, 0.713392, -0.802105, -0.786038, 0.110636, 0.110636, 0.110636, 0.126699, 0.126699, 0.101698, 0.101698, 0.101698, 0.160947, 0.397129, 0.397129, 0.162029]"
O=C([O-])C1(c2c(F)c(F)c(F)c(F)c2F)CCC1,"[-0.812001, 0.689423, -0.814499, 0.030681, -0.138094, 0.156497, -0.109099, 0.064821, -0.101366, 0.097344, -0.096407, 0.064821, -0.101366, 0.156497, -0.109099, -0.172022, -0.127252, -0.172022, 0.084727, 0.084727, 0.077119, 0.077119, 0.084727, 0.084727]"
[N+]1(C)(C)Cc2c3n(c4c(c3ccc2)CCCC4)CC1,"[0.235915, -0.280486, -0.284603, -0.10672, -0.000489, 0.052495, -0.092057, 0.098335, -0.093102, -0.029761, -0.13852, -0.130932, -0.167709, -0.130346, -0.12299, -0.110505, -0.17919, -0.043586, -0.093522, 0.157886, 0.137236, 0.160378, 0.155883, 0.153713, 0.153483, 0.132398, 0.12791, 0.111511, 0.105223, 0.112417, 0.080342, 0.072715, 0.071066, 0.0705, 0.074309, 0.072636, 0.090082, 0.09396, 0.11727, 0.091302, 0.137655, 0.137898]"
CCC1(c2nc3cc(F)ccc3s2)CCC[NH2+]C1,"[-0.321421, -0.141989, 0.065933, 0.186871, -0.415442, 0.209896, -0.299917, 0.305866, -0.166637, -0.230815, -0.08734, -0.036428, -0.007499, -0.17299, -0.157338, -0.001443, -0.177335, -0.063018, 0.106392, 0.106392, 0.106392, 0.090408, 0.090408, 0.170914, 0.156659, 0.136472, 0.084373, 0.084373, 0.100904, 0.100904, 0.103834, 0.103834, 0.368235, 0.368235, 0.116157, 0.116157]"
SCC(=[NH2+])NC(c1ccccc1)c1ccccc1,"[-0.208488, -0.246452, 0.531491, -0.604873, -0.381102, 0.086481, 0.048628, -0.144805, -0.089303, -0.104042, -0.092548, -0.135243, 0.035954, -0.147131, -0.084216, -0.106685, -0.083793, -0.145054, 0.194151, 0.150149, 0.176241, 0.410036, 0.403762, 0.358293, 0.062671, 0.116767, 0.109109, 0.109692, 0.111475, 0.114105, 0.116845, 0.107141, 0.10622, 0.107197, 0.117327]"
C=C1Nc2nc(CCCO)nn2[C@H](c2ccc(Cl)cc2)[C@H]1C(N)=O,"[-0.479367, 0.274265, -0.408017, 0.444997, -0.653954, 0.380062, -0.206654, -0.147328, 0.130877, -0.663351, -0.473922, 0.021926, 0.072743, 0.02502, -0.114052, -0.155344, 0.156651, -0.151912, -0.155344, -0.114052, -0.237097, 0.65017, -0.670308, -0.706549, 0.161757, 0.161757, 0.378487, 0.108928, 0.108928, 0.081798, 0.081798, 0.050223, 0.050223, 0.449581, 0.079941, 0.129412, 0.139457, 0.139457, 0.129412, 0.144857, 0.392261, 0.392261]"
COC(=O)C1CCCN1C(=O)c1ccc(C2N=CC=N2)s1,"[-0.128187, -0.256582, 0.579907, -0.585129, 0.001426, -0.148011, -0.129754, -0.017205, -0.155353, 0.502353, -0.663662, -0.119382, -0.106797, -0.156087, -0.00039, 0.207457, -0.412663, 0.105305, 0.109029, -0.424904, 0.075988, 0.115423, 0.115423, 0.115423, 0.102578, 0.099974, 0.099974, 0.090794, 0.090794, 0.080669, 0.080669, 0.143949, 0.14549, 0.146956, 0.147263, 0.147263]"
CCCSc1nc(C)cc(C)c1S(C)(=O)=O,"[-0.32039, -0.063774, -0.138532, -0.120391, 0.236296, -0.404422, 0.369081, -0.414426, -0.281923, 0.249819, -0.405724, -0.295563, 1.22338, -0.555058, -0.67793, -0.67793, 0.103888, 0.103888, 0.103888, 0.074697, 0.074697, 0.097052, 0.097052, 0.139464, 0.139464, 0.139464, 0.14843, 0.140212, 0.140212, 0.140212, 0.211623, 0.211623, 0.211623]"
CC(C)([NH3+])Cc1coc2c(Br)cccc12,"[-0.428977, 0.389738, -0.428977, -0.525868, -0.241853, -0.003255, -0.007234, -0.181766, 0.147438, 0.01531, -0.102696, -0.14585, -0.096256, -0.124715, -0.03716, 0.131645, 0.131645, 0.131645, 0.131645, 0.131645, 0.131645, 0.405858, 0.405858, 0.405858, 0.118264, 0.118264, 0.15951, 0.131511, 0.115718, 0.121409]"
Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,"[-0.418739, 0.386081, -0.333633, 0.298864, -0.412941, 0.098741, -0.393909, 0.138184, -0.042172, -0.026977, -0.3573, 0.253695, -0.272875, -0.155199, 0.759482, -0.243288, -0.243288, -0.243288, -0.10716, -0.05477, 0.231918, -0.490637, 0.141268, 0.141268, 0.141268, 0.163555, 0.151709, 0.151709, 0.151709, 0.157526, 0.143067, 0.143067, 0.143067]"
C#CCn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc12,"[-0.369424, -0.017277, 0.016729, -0.174762, 0.609087, -0.62446, -0.360672, 1.177102, -0.560464, -0.560464, -0.130904, -0.066861, -0.087995, -0.047405, -0.087995, -0.066861, 0.126982, -0.175356, -0.10333, -0.102681, -0.175936, 0.096762, 0.280503, 0.13324, 0.13324, 0.129663, 0.129688, 0.123324, 0.129688, 0.129663, 0.134166, 0.113526, 0.113978, 0.135506]"
O1O[C@@]2(C)O[C@@]3(C)O[C@]1(c1ccc(C)cc1)[C@@H]2CC3,"[-0.260002, -0.256723, 0.473313, -0.451267, -0.443668, 0.518776, -0.457125, -0.422036, 0.384011, -0.034546, -0.109063, -0.157827, 0.169183, -0.379194, -0.157827, -0.109063, -0.224386, -0.09875, -0.262424, 0.152811, 0.152811, 0.152811, 0.14352, 0.14352, 0.14352, 0.116366, 0.116494, 0.121127, 0.121127, 0.121127, 0.116494, 0.116366, 0.147517, 0.095595, 0.095595, 0.110908, 0.110908]"
COc1nc(N)c(NC2OCC(O)C(O)C2O)c(=O)n1C,"[-0.127032, -0.215186, 0.531684, -0.624189, 0.439136, -0.616371, -0.180415, -0.458894, 0.247857, -0.331793, -0.012407, 0.165958, -0.650691, 0.139165, -0.624318, 0.098624, -0.54251, 0.449774, -0.658714, -0.157445, -0.201702, 0.114978, 0.114978, 0.114978, 0.371487, 0.371487, 0.301103, 0.047096, 0.076689, 0.076689, 0.068874, 0.386663, 0.059917, 0.445495, 0.066775, 0.350523, 0.12058, 0.12058, 0.12058]"
O=S(=O)(Oc1cccc2cccnc12)c1ccccc1Cl,"[-0.59377, 1.237672, -0.59377, -0.376479, 0.21735, -0.208218, -0.066632, -0.118255, 0.040633, -0.118255, -0.147343, 0.120086, -0.389277, 0.112558, -0.189336, -0.05165, -0.095174, -0.024314, -0.151058, 0.172302, -0.086292, 0.1441, 0.120447, 0.127605, 0.127605, 0.130211, 0.090704, 0.145106, 0.134401, 0.134534, 0.154509]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC2C(F)(F)F,"[-0.391817, 0.203895, -0.391817, -0.042327, -0.356919, 0.505304, -0.699931, -0.288279, 0.278911, -0.409141, 0.656565, -0.631567, -0.295714, -0.114238, 0.759976, -0.255324, -0.255324, -0.255324, 0.122718, 0.122718, 0.122718, 0.063701, 0.122718, 0.122718, 0.122718, 0.356671, 0.369438, 0.156797, 0.156797, 0.143357]"
ClC(Cl)(Cl)[C@@H](O)N=C(SC[NH+](C)C)N,"[-0.128444, 0.24385, -0.13818, -0.108225, 0.304721, -0.613409, -0.577451, 0.450568, -0.123887, -0.060454, 0.091766, -0.241309, -0.251641, -0.663209, 0.09299, 0.435987, 0.133477, 0.124784, 0.343547, 0.145843, 0.150098, 0.158524, 0.159221, 0.134259, 0.14709, 0.403247, 0.386239]"
S(c1ccccc1)C(=C(\OCC)O)/C=C/C(=O)C([O-])=O,"[-0.171472, 0.074514, -0.132278, -0.092182, -0.095587, -0.09365, -0.131212, -0.213396, 0.523867, -0.257447, 0.09508, -0.355748, -0.461465, 0.035659, -0.316581, 0.351883, -0.620467, 0.63084, -0.782791, -0.788976, 0.113834, 0.11162, 0.109041, 0.11161, 0.09943, 0.105803, 0.09333, 0.122769, 0.122645, 0.121327, 0.464599, 0.096797, 0.128603]"
[O-][N+](=O)c1c(C2=[N+]([O-])c3c(cccc3)N3C2=NCCC3)cccc1,"[-0.416437, 0.594738, -0.393843, 0.008525, 0.02782, -0.014215, 0.326174, -0.55937, 0.011733, 0.146763, -0.19145, -0.050128, -0.113242, -0.124185, -0.112994, 0.28872, -0.527621, 0.03726, -0.177648, -0.008204, -0.119201, -0.04077, -0.071731, -0.107638, 0.132814, 0.117953, 0.12256, 0.127148, 0.07214, 0.076285, 0.09364, 0.104758, 0.099316, 0.089073, 0.144181, 0.126175, 0.13272, 0.148181]"
Cc1cc(C(CO)[NH2+]CC2CCCO2)c(C)s1,"[-0.359272, 0.104235, -0.260558, -0.060788, 0.081632, 0.070631, -0.607123, -0.220776, -0.091484, 0.187231, -0.199101, -0.147856, 0.075718, -0.373148, 0.056176, -0.362133, -0.030222, 0.128023, 0.128023, 0.128023, 0.149327, 0.105262, 0.085479, 0.085479, 0.431356, 0.350183, 0.350183, 0.124505, 0.124505, 0.062128, 0.100065, 0.100065, 0.084844, 0.084844, 0.058188, 0.058188, 0.132722, 0.132722, 0.132722]"
CCOC(=O)Oc1c(Cl)cc2oc(=O)sc2c1Cl,"[-0.358876, 0.126543, -0.303122, 0.771802, -0.623722, -0.309491, 0.130257, 0.088755, -0.059191, -0.232905, 0.250932, -0.209303, 0.531944, -0.479875, 0.038014, -0.1103, 0.048817, -0.026202, 0.120746, 0.120746, 0.120746, 0.084155, 0.084155, 0.195374]"
CC(C)(C)c1nnc2n1NC(=O)C(CC(=O)[O-])S2,"[-0.388332, 0.212, -0.390722, -0.379685, 0.214889, -0.354385, -0.383399, 0.182351, 0.063939, -0.311926, 0.550945, -0.564928, -0.095364, -0.296112, 0.7459, -0.813877, -0.835956, 0.001501, 0.111512, 0.120509, 0.12642, 0.120623, 0.132051, 0.125344, 0.124034, 0.115603, 0.109185, 0.349686, 0.143969, 0.141501, 0.122725]"
Cc1cc2[nH+]c(-c3cccnc3)n(C(C)(C)C(=O)[O-])c2cc1C,"[-0.369432, 0.115548, -0.234691, 0.153573, -0.289301, 0.316536, -0.047338, -0.054204, -0.124604, 0.113847, -0.393996, 0.078383, -0.099435, 0.193747, -0.397958, -0.401596, 0.647438, -0.777986, -0.778825, 0.086716, -0.217342, 0.115564, -0.364575, 0.123423, 0.123423, 0.123423, 0.151158, 0.403022, 0.143921, 0.140273, 0.108322, 0.12474, 0.131471, 0.131471, 0.131471, 0.131471, 0.131471, 0.131471, 0.129129, 0.123423, 0.123423, 0.123423]"
OCc1ccc(C(F)(F)F)nc1Br,"[-0.624888, 0.097652, 0.007236, -0.052703, -0.121513, 0.055726, 0.741633, -0.247823, -0.247823, -0.247823, -0.365128, 0.225733, -0.109025, 0.446198, 0.066673, 0.066673, 0.154005, 0.1552]"
Cc1ccc(C2CN(S(=O)(=O)C3CC3)C3C4CC[NH+](CC4)C23)cc1,"[-0.378043, 0.155599, -0.158619, -0.146866, 0.060444, -0.070313, -0.03254, -0.341885, 1.161471, -0.633243, -0.633243, -0.216341, -0.188592, -0.188592, 0.052665, -0.021291, -0.186455, -0.037205, -0.027622, -0.037205, -0.186455, 0.039924, -0.146866, -0.158619, 0.11883, 0.11883, 0.11883, 0.10956, 0.114914, 0.103092, 0.091687, 0.091687, 0.175882, 0.135958, 0.135958, 0.135958, 0.135958, 0.078255, 0.087436, 0.103737, 0.103737, 0.119675, 0.119675, 0.344891, 0.119675, 0.119675, 0.103737, 0.103737, 0.104051, 0.114914, 0.10956]"
O[C@H]1[C]2[C](CO)CC[C@]2(C)[C@@H]2[C@@H]1C[C@](CO)(C)C2,"[-0.661815, 0.229292, -0.137918, 0.032763, 0.1055, -0.619611, -0.15156, -0.178613, 0.13806, -0.379044, -0.050013, -0.076334, -0.212158, 0.1679, 0.076559, -0.618923, -0.385043, -0.216719, 0.422514, 0.052248, 0.054862, 0.054862, 0.431592, 0.073853, 0.073853, 0.079409, 0.079409, 0.1084, 0.1084, 0.1084, 0.059424, 0.070262, 0.078452, 0.078452, 0.046713, 0.046713, 0.427159, 0.105207, 0.105207, 0.105207, 0.08354, 0.08354]"
CCCn1c(C2(C)CC[NH2+]CC2)nc2ccccc12,"[-0.324565, -0.104935, -0.034631, -0.078709, 0.278745, 0.121369, -0.397127, -0.209741, -0.002607, -0.204136, -0.002607, -0.209741, -0.577405, 0.142263, -0.167663, -0.118868, -0.105214, -0.182348, 0.083284, 0.105264, 0.105264, 0.105264, 0.076464, 0.076464, 0.092415, 0.092415, 0.124734, 0.124734, 0.124734, 0.103421, 0.103421, 0.108947, 0.108947, 0.378149, 0.378149, 0.108947, 0.108947, 0.103421, 0.103421, 0.122894, 0.107345, 0.106753, 0.12412]"
CC(c1ccc(N2Cc3ccccc3C2=O)cc1)C(O)C(N)=O,"[-0.358237, -0.021834, 0.06351, -0.136446, -0.185118, 0.184462, -0.148234, -0.081478, 0.078287, -0.14501, -0.068374, -0.108052, -0.085248, -0.108787, 0.492224, -0.62317, -0.185118, -0.136446, 0.086985, -0.607484, 0.594742, -0.673644, -0.716003, 0.112315, 0.112315, 0.112315, 0.074511, 0.116183, 0.121441, 0.120163, 0.120163, 0.128617, 0.111653, 0.116896, 0.116359, 0.121441, 0.116183, 0.091923, 0.416779, 0.38961, 0.38961]"
Nc1nc(C(F)(F)F)c(C(O)c2ccccc2)[nH]1,"[-0.741193, 0.573826, -0.62795, -0.1253, 0.780058, -0.261436, -0.261436, -0.261436, 0.102359, 0.17105, -0.619568, 0.021921, -0.1353, -0.093296, -0.10399, -0.093296, -0.1353, -0.36123, 0.383402, 0.383402, 0.052382, 0.441477, 0.111672, 0.109355, 0.107811, 0.109355, 0.111672, 0.360986]"
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,"[-0.196485, -0.244916, 0.484924, -0.457238, -0.391539, 0.295393, -0.415652, 0.337481, -0.393167, 0.089303, -0.160577, -0.146601, -0.099162, -0.051495, 0.125281, -0.087664, 0.054633, -0.359113, -0.15941, -0.147625, -0.142455, -0.258416, 0.154948, 0.147894, 0.142613, 0.066859, 0.039158, 0.048319, 0.070114, 0.082161, 0.07912, 0.092902, 0.075006, 0.087434, 0.076388, 0.080841, 0.047202, 0.107166, 0.102495, 0.108113, 0.078056, 0.068273, 0.078959, 0.085849, 0.085659, 0.093526, 0.111294, 0.114152]"
CCOc1cccc(OC)c1-c1cn[nH]c(=O)c1N,"[-0.373963, 0.117221, -0.257571, 0.246139, -0.277306, -0.034441, -0.282908, 0.242055, -0.216195, -0.127715, -0.169337, -0.039491, 0.015597, -0.304453, -0.182057, 0.462786, -0.702944, 0.132694, -0.623403, 0.117802, 0.117802, 0.117802, 0.07075, 0.07075, 0.131013, 0.115683, 0.128472, 0.106216, 0.106216, 0.106216, 0.117034, 0.369141, 0.350195, 0.350195]"
s1c(-c2[nH]c(=O)ccc2P(=O)(OCC)OCC)ccc1,"[0.103838, -0.07529, 0.275812, -0.345883, 0.547591, -0.544711, -0.257464, 0.019976, -0.360903, 1.184405, -0.719749, -0.424996, 0.153653, -0.359195, -0.432064, 0.148373, -0.356227, -0.117113, -0.09575, -0.178684, 0.306952, 0.138529, 0.10626, 0.059789, 0.061712, 0.097875, 0.114749, 0.118379, 0.064466, 0.054119, 0.105876, 0.122758, 0.102756, 0.122418, 0.116731, 0.141011]"
COC(=O)c1cnn(C2CCCCO2)c1Br,"[-0.122386, -0.258867, 0.635362, -0.624424, -0.234441, 0.036273, -0.347039, 0.083033, 0.262149, -0.223846, -0.106963, -0.171204, 0.074202, -0.356955, 0.134607, -0.012704, 0.113453, 0.113453, 0.113453, 0.150732, 0.067807, 0.10157, 0.10157, 0.079736, 0.079736, 0.087044, 0.087044, 0.068803, 0.068803]"
COc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1OC,"[-0.136511, -0.19062, 0.139422, -0.208117, -0.187518, 0.231257, -0.400644, 0.544328, -0.616109, 0.099171, -0.383396, 0.255524, -0.007482, 0.009439, -0.004742, -0.036421, -0.303389, 0.168222, -0.2368, -0.126173, 0.102176, 0.102176, 0.102176, 0.132906, 0.127213, 0.362065, 0.155316, 0.102176, 0.102176, 0.102176]"
CN1C(=O)NC(=O)C2=NC(C[NH+]3CC[NH+](C)CC3)=NC12,"[-0.211102, -0.178261, 0.663076, -0.647563, -0.478146, 0.568588, -0.553425, 0.13181, -0.365506, 0.408371, -0.150861, 0.01433, -0.082639, -0.08665, 0.045663, -0.251563, -0.08665, -0.082639, -0.43786, 0.152802, 0.121828, 0.121828, 0.121828, 0.417165, 0.175512, 0.175512, 0.337578, 0.150795, 0.150795, 0.152986, 0.152986, 0.339647, 0.147144, 0.147144, 0.147144, 0.152986, 0.152986, 0.150795, 0.150795, 0.160766]"
[NH2+]=C1Nc2ccc(Cl)cc2[C@@]1(O)c1ccccc1Cl,"[-0.562632, 0.422903, -0.348484, 0.182468, -0.156017, -0.139334, 0.142275, -0.142396, -0.156488, -0.0691, 0.221602, -0.558744, -0.064421, -0.112842, -0.091578, -0.069049, -0.15536, 0.11262, -0.102983, 0.422534, 0.422534, 0.401895, 0.151519, 0.14118, 0.153617, 0.442305, 0.134176, 0.117141, 0.121183, 0.139476]"
CSc1ncc(Sc2ccccc2)c(C(=O)[O-])n1,"[-0.339804, -0.078759, 0.375761, -0.408056, 0.141811, -0.050004, -0.121279, 0.065752, -0.130718, -0.08901, -0.093073, -0.08901, -0.130718, 0.157569, 0.652704, -0.751247, -0.782396, -0.454585, 0.144602, 0.144602, 0.144602, 0.122433, 0.114395, 0.114397, 0.11124, 0.114397, 0.114395]"
CCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC(N)=O,"[-0.323795, -0.054512, -0.287925, 0.617938, -0.681401, -0.442476, 0.137116, 0.089938, -0.06269, -0.214066, 0.178842, -0.114761, -0.178065, -0.076128, 0.560988, -0.644717, -0.367051, -0.118602, 0.638399, -0.717202, -0.712052, 0.102717, 0.102717, 0.102717, 0.065551, 0.065551, 0.120331, 0.120331, 0.355367, 0.170122, 0.15344, 0.35541, 0.130367, 0.130367, 0.398616, 0.398616]"
CCC1CCCCC1Nc1nccn(C(C)C)c1=O,"[-0.32624, -0.103552, -0.019941, -0.15052, -0.124477, -0.113376, -0.18072, 0.140684, -0.406411, 0.270864, -0.442345, -0.014767, -0.088751, -0.053379, 0.209552, -0.392076, -0.392076, 0.403136, -0.659655, 0.098878, 0.098878, 0.098878, 0.067806, 0.067806, 0.058524, 0.070381, 0.070381, 0.064874, 0.064874, 0.06696, 0.06696, 0.080014, 0.080014, 0.039975, 0.300906, 0.11026, 0.132515, 0.065946, 0.123203, 0.123203, 0.123203, 0.123203, 0.123203, 0.123203]"
Cc1ccc(C2C3COc4ccccc4C3Nc3ncnn32)cc1,"[-0.376057, 0.162922, -0.154412, -0.139008, 0.027412, 0.061108, -0.121984, 0.044268, -0.278892, 0.22534, -0.219201, -0.077883, -0.135422, -0.126818, -0.076156, 0.120961, -0.4534, 0.456094, -0.623154, 0.183207, -0.432095, 0.006012, -0.139008, -0.154412, 0.119198, 0.119198, 0.119198, 0.113518, 0.114213, 0.086297, 0.098342, 0.088167, 0.088167, 0.130529, 0.110765, 0.107417, 0.138017, 0.069611, 0.352001, 0.13821, 0.114213, 0.113518]"
COc1on(C)c(=O)c1-c1cccc2ccccc12,"[-0.135449, -0.16402, 0.410461, -0.192953, -0.034544, -0.25145, 0.464441, -0.621494, -0.329635, 0.083084, -0.14621, -0.097109, -0.146097, 0.06943, -0.146097, -0.097442, -0.094083, -0.143141, 0.014783, 0.126208, 0.126208, 0.126208, 0.131309, 0.131309, 0.131309, 0.119788, 0.113198, 0.114247, 0.114247, 0.107178, 0.110123, 0.106195]"
[NH3+]C1CC(NS(=O)(=O)c2cccc3cnccc23)C1,"[-0.4835, 0.223529, -0.278052, 0.206948, -0.569388, 1.211622, -0.645195, -0.645195, -0.167009, -0.047433, -0.085749, -0.088624, 0.020343, 0.094179, -0.411084, 0.098119, -0.192125, 0.101683, -0.278052, 0.401224, 0.401224, 0.401224, 0.076754, 0.121463, 0.121463, 0.059114, 0.370848, 0.128528, 0.132655, 0.135331, 0.106316, 0.106694, 0.129217, 0.121463, 0.121463]"
CN(C)C(=[NH2+])Nc1nc2ccc(Cl)cc2s1,"[-0.236738, -0.054452, -0.236738, 0.558316, -0.616635, -0.434338, 0.350824, -0.511747, 0.189263, -0.141441, -0.157237, 0.151335, -0.143779, -0.197629, 0.002078, -0.001333, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.411161, 0.411161, 0.410598, 0.138142, 0.135227, 0.160746]"
CCOC(=O)C1(Cc2ccccc2)C(=O)Nc2ccccc21,"[-0.360308, 0.12009, -0.263277, 0.595649, -0.571347, -0.12435, -0.188365, 0.104143, -0.145085, -0.092188, -0.108579, -0.094326, -0.148938, 0.564654, -0.629971, -0.398793, 0.195145, -0.202777, -0.08188, -0.127942, -0.098037, -0.036051, 0.119569, 0.11835, 0.119088, 0.074437, 0.073245, 0.109102, 0.100708, 0.107802, 0.103846, 0.103256, 0.104998, 0.107163, 0.393673, 0.134865, 0.106401, 0.108405, 0.107623]"
COc1ccc(Cl)c2c3c(cnc12)C(=O)OCCO3,"[-0.128067, -0.235097, 0.193715, -0.196348, -0.137631, 0.117042, -0.131985, -0.114181, 0.300947, -0.258762, 0.15286, -0.431369, 0.142333, 0.626708, -0.641368, -0.303805, 0.022082, 0.010709, -0.18974, 0.111018, 0.111018, 0.111018, 0.147686, 0.147603, 0.106034, 0.116306, 0.116306, 0.117485, 0.117485]"
o1c2c(nc1N/N=C(/c1ncccn1)C)cccc2,"[-0.248318, 0.178245, 0.153586, -0.605761, 0.530036, -0.235518, -0.270439, 0.20984, 0.340454, -0.431095, 0.157035, -0.184193, 0.157035, -0.431095, -0.406729, -0.158949, -0.111317, -0.099332, -0.195352, 0.344673, 0.116178, 0.150535, 0.116178, 0.142815, 0.142815, 0.142815, 0.13004, 0.108473, 0.112599, 0.144747]"
CCC(C)=CCC[N@@H+]1C[C@@H](NC(=O)c2c[nH]cnc2=O)[C@H](C(C)C)C1,"[-0.318687, -0.124756, 0.140509, -0.374721, -0.213694, -0.138948, -0.04962, 0.040334, -0.102253, 0.142402, -0.413188, 0.563078, -0.649541, -0.275796, 0.150786, -0.226338, 0.309978, -0.55837, 0.575743, -0.643299, -0.090405, 0.104898, -0.368557, -0.368557, -0.068927, 0.099188, 0.099188, 0.099188, 0.075512, 0.075512, 0.118389, 0.118389, 0.118389, 0.097511, 0.091691, 0.091691, 0.107349, 0.107349, 0.336008, 0.120079, 0.120079, 0.091131, 0.324756, 0.150014, 0.386617, 0.142511, 0.078368, 0.051447, 0.108458, 0.108458, 0.108458, 0.108458, 0.108458, 0.108458, 0.103412, 0.103412]"
O=C1N[C@@H](CCO)C(=O)/C1=C(/O)CCCC1CCCCC1,"[-0.722414, 0.588541, -0.458508, 0.059186, -0.200966, 0.139284, -0.653078, 0.44719, -0.552972, -0.398652, 0.475524, -0.461974, -0.25469, -0.131194, -0.153284, 0.032606, -0.155349, -0.122749, -0.122219, -0.118783, -0.159123, 0.37939, 0.080408, 0.103364, 0.095885, 0.044511, 0.045326, 0.449857, 0.464948, 0.136851, 0.12232, 0.087083, 0.078967, 0.072047, 0.076956, 0.046659, 0.067708, 0.069018, 0.061037, 0.060863, 0.061945, 0.062657, 0.061706, 0.063762, 0.066364, 0.063987]"
CC[C@H](CC=[N+]1CCOCC1)C1(O)c2ccccc2-c2ccccc21,"[-0.328304, -0.099677, -0.036244, -0.235632, 0.168217, 0.103619, -0.117643, 0.051191, -0.346299, 0.051191, -0.117643, 0.262097, -0.60742, -0.035489, -0.120039, -0.103083, -0.101155, -0.135706, 0.022778, 0.022778, -0.135706, -0.101155, -0.103083, -0.120039, -0.035489, 0.100445, 0.100445, 0.100445, 0.073737, 0.073737, 0.079019, 0.133121, 0.133121, 0.174541, 0.143365, 0.143365, 0.081873, 0.081873, 0.081873, 0.081873, 0.143365, 0.143365, 0.437108, 0.113839, 0.107724, 0.108284, 0.115782, 0.115782, 0.108284, 0.107724, 0.113839]"
CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(N)=O,"[-0.324129, -0.112635, 0.043349, -0.571148, 1.209757, -0.65373, -0.65373, -0.128721, -0.043799, -0.151104, 0.18348, -0.120491, -0.151104, -0.043799, 0.602539, -0.686367, -0.699127, 0.106523, 0.106523, 0.106523, 0.086625, 0.086625, 0.10352, 0.332605, 0.139081, 0.158002, 0.158002, 0.139081, 0.388823, 0.388823]"
Cc1cc(O)c(C2(O)C(=O)Nc3ccccc32)cc1C,"[-0.366782, 0.128058, -0.314226, 0.291732, -0.492168, -0.127762, 0.208921, -0.627077, 0.528662, -0.624191, -0.40783, 0.20033, -0.202095, -0.08389, -0.131368, -0.096811, -0.102745, -0.187233, 0.074749, -0.358292, 0.119165, 0.119165, 0.119165, 0.144841, 0.460631, 0.412202, 0.4043, 0.134366, 0.108883, 0.105903, 0.111586, 0.10888, 0.113644, 0.113644, 0.113644]"
CCOC(=O)c1c(NC(=O)c2ccccc2)n[nH]c1SC,"[-0.362105, 0.124043, -0.276711, 0.622656, -0.600227, -0.317287, 0.354066, -0.412272, 0.581088, -0.635965, -0.056435, -0.11097, -0.089723, -0.087362, -0.089723, -0.11097, -0.39479, -0.107829, 0.154371, -0.056981, -0.349572, 0.118739, 0.118739, 0.118739, 0.069983, 0.069983, 0.325505, 0.122026, 0.115113, 0.114542, 0.115113, 0.122026, 0.377563, 0.144874, 0.144874, 0.144874]"
C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2,"[-0.373091, -0.027571, -0.003362, -0.123102, -0.222879, 0.227107, -0.181554, 0.360179, -0.547406, 0.036876, -0.365824, 0.039113, 0.165631, -0.435571, 0.170952, 0.092334, -0.100653, -0.023788, -0.17395, -0.116294, -0.150611, -0.049311, 0.279176, 0.121584, 0.121584, 0.114665, 0.114665, 0.114665, 0.166832, 0.10597, 0.10597, 0.085101, 0.085101, 0.094237, 0.094237, 0.099491, 0.099491]"
Cc1c(N)cc(-c2nnc(-c3cc(N)c(C)c(N)c3)o2)cc1N,"[-0.350197, -0.074179, 0.255101, -0.705349, -0.292803, 0.007332, 0.367829, -0.380559, -0.380559, 0.367829, 0.007332, -0.292803, 0.255101, -0.705349, -0.074179, -0.350197, 0.255101, -0.705349, -0.292803, -0.202027, -0.292803, 0.255101, -0.705349, 0.122596, 0.122596, 0.122596, 0.349489, 0.349489, 0.125574, 0.125574, 0.349489, 0.349489, 0.122596, 0.122596, 0.122596, 0.349489, 0.349489, 0.125574, 0.125574, 0.349489, 0.349489]"
CC(C)(C)[NH2+]CC1(OCC2CCOCC2)CCCC1,"[-0.429866, 0.392666, -0.429866, -0.429866, -0.252172, -0.12711, 0.282255, -0.346875, 0.030582, 0.010003, -0.206586, 0.074335, -0.371668, 0.074335, -0.206586, -0.229108, -0.114606, -0.114606, -0.229108, 0.13762, 0.13762, 0.13762, 0.13762, 0.13762, 0.13762, 0.13762, 0.13762, 0.13762, 0.332751, 0.332751, 0.125544, 0.125544, 0.061395, 0.061395, 0.059345, 0.088756, 0.088756, 0.059222, 0.059222, 0.059222, 0.059222, 0.088756, 0.088756, 0.100851, 0.100851, 0.072806, 0.072806, 0.072806, 0.072806, 0.100851, 0.100851]"
S1c2c(cc(OCC)cc2)C(=O)C1=CNCC=C,"[-0.069292, 0.021578, -0.058002, -0.207724, 0.251388, -0.287729, 0.124218, -0.369486, -0.214249, -0.106779, 0.403342, -0.664063, -0.233908, 0.125242, -0.240141, 0.009275, -0.064825, -0.318467, 0.13215, 0.063593, 0.063965, 0.117347, 0.115781, 0.1203, 0.134204, 0.130887, 0.131622, 0.325446, 0.080151, 0.09934, 0.106036, 0.137357, 0.141442]"
S(=O)(=O)(c1ccc(OC)cc1)[C@@H](C(=O)NO)Cc1ccccc1,"[1.107195, -0.656683, -0.639283, -0.168687, -0.037163, -0.230515, 0.298854, -0.21825, -0.135887, -0.20229, -0.05395, -0.278811, 0.534716, -0.608385, -0.222919, -0.439298, -0.177766, 0.10323, -0.150404, -0.09194, -0.107404, -0.089313, -0.145111, 0.137622, 0.149952, 0.112719, 0.112719, 0.112719, 0.149952, 0.137622, 0.159906, 0.347202, 0.439326, 0.105514, 0.105514, 0.110601, 0.106462, 0.105171, 0.106462, 0.110601]"
Cc1nc2sccn2c1C1C2=C(COC2=O)Nc2n[nH]c(C)c21,"[-0.379887, 0.199015, -0.595311, 0.22074, 0.054245, -0.242676, 0.005707, -0.031155, -0.001537, 0.057852, -0.274822, 0.239638, -0.017534, -0.346263, 0.570309, -0.630007, -0.320585, 0.269301, -0.4704, -0.1413, 0.212302, -0.385242, -0.205541, 0.126494, 0.126494, 0.126494, 0.192647, 0.150181, 0.081564, 0.133325, 0.133325, 0.385163, 0.361869, 0.131865, 0.131865, 0.131865]"
CC(C)(C[NH3+])n1c(C(=O)[O-])cnc1Br,"[-0.432766, 0.296424, -0.432766, -0.026822, -0.43408, -0.085265, -0.03544, 0.691733, -0.787254, -0.787005, -0.051426, -0.519333, 0.264518, -0.042852, 0.135253, 0.135253, 0.135253, 0.135253, 0.135253, 0.135253, 0.109396, 0.109396, 0.403146, 0.403146, 0.403146, 0.142588]"
O=C1C=C2OC[C@@H]3Cc4c(cc(O)c(O)c4)[C@@]2(C=C1)C3,"[-0.661007, 0.517162, -0.416051, 0.308713, -0.240043, 0.034232, 0.003441, -0.192686, 0.061745, -0.007392, -0.272067, 0.196471, -0.533768, 0.215923, -0.544914, -0.274914, 0.028616, -0.040779, -0.243682, -0.195844, 0.159535, 0.081452, 0.081452, 0.08288, 0.092729, 0.092729, 0.134932, 0.460935, 0.460935, 0.13586, 0.12798, 0.136811, 0.104308, 0.104308]"
COc1ccc(C(C)(CC(=O)[O-])CC(=O)[O-])cc1OC,"[-0.126547, -0.238668, 0.152509, -0.226875, -0.137022, 0.045012, 0.205849, -0.384526, -0.334898, 0.748613, -0.856954, -0.826243, -0.334898, 0.748613, -0.856954, -0.826243, -0.241946, 0.144111, -0.283534, -0.122196, 0.103707, 0.103707, 0.103707, 0.127613, 0.105943, 0.111753, 0.111753, 0.111753, 0.107998, 0.107998, 0.107998, 0.107998, 0.12975, 0.103707, 0.103707, 0.103707]"
O=c1n(C(c2ccccc2)C[NH+]2CCCC2)cncc1-c1ccccc1,"[-0.598028, 0.487857, -0.116951, 0.050063, 0.021174, -0.147493, -0.086217, -0.094599, -0.092489, -0.130576, -0.116102, 0.00699, -0.031533, -0.136449, -0.139481, -0.032777, 0.228021, -0.459827, 0.108229, -0.136885, 0.075205, -0.143205, -0.0959, -0.098174, -0.097668, -0.143196, 0.109812, 0.137887, 0.110132, 0.109471, 0.111619, 0.118984, 0.132357, 0.142126, 0.337118, 0.109913, 0.107369, 0.094609, 0.08563, 0.092871, 0.084471, 0.120491, 0.11484, 0.121019, 0.119453, 0.114236, 0.110996, 0.108067, 0.112006, 0.114536]"
CC(C)(C)OC(=O)NCC1CC[NH+](C(F)(F)F)CC1,"[-0.434219, 0.457794, -0.434219, -0.434219, -0.349861, 0.75306, -0.730258, -0.47768, 0.006304, -0.003952, -0.180094, -0.038638, -0.197546, 0.862994, -0.219351, -0.219351, -0.219351, -0.038638, -0.180094, 0.125476, 0.125476, 0.125476, 0.125476, 0.125476, 0.125476, 0.125476, 0.125476, 0.125476, 0.344367, 0.070222, 0.070222, 0.075288, 0.114048, 0.114048, 0.137262, 0.137262, 0.382693, 0.137262, 0.137262, 0.114048, 0.114048]"
O(c1ccc(C2N3N=CNC3=[NH+]C3=C2CCCc2c3cccc2)cc1)C,"[-0.247398, 0.272094, -0.212587, -0.099084, -0.003092, 0.05423, 0.01589, -0.333777, 0.178687, -0.312392, 0.452984, -0.379038, 0.124783, -0.068913, -0.14831, -0.109891, -0.174586, 0.088545, -0.01998, -0.129171, -0.107295, -0.091068, -0.157703, -0.103594, -0.231342, -0.128304, 0.133129, 0.107006, 0.105884, 0.18809, 0.41957, 0.389762, 0.094574, 0.084603, 0.075812, 0.076759, 0.081591, 0.091309, 0.121466, 0.110772, 0.109064, 0.114549, 0.115628, 0.129651, 0.113814, 0.103645, 0.103636]"
COc1cccc(C(O)C(C(=O)[O-])C(C)(C)C)c1,"[-0.131191, -0.252151, 0.267677, -0.255825, -0.063871, -0.193776, 0.050027, 0.220203, -0.628347, -0.245949, 0.7087, -0.759632, -0.827888, 0.268262, -0.385381, -0.385381, -0.385381, -0.278167, 0.106052, 0.106052, 0.106052, 0.128141, 0.112697, 0.102773, 0.053523, 0.370915, 0.090593, 0.107362, 0.107362, 0.107362, 0.107362, 0.107362, 0.107362, 0.107362, 0.107362, 0.107362, 0.135018]"
O=c1cc(I)[nH]c2c1OCCC2,"[-0.699036, 0.393839, -0.345475, 0.206587, -0.046776, -0.267756, 0.157432, 0.020991, -0.263202, 0.065288, -0.162957, -0.185219, 0.165381, 0.37072, 0.079111, 0.079111, 0.100444, 0.100444, 0.115537, 0.115537]"
OC12C(C(O)C(O)(C)CC1)C(C(C)C)CCC2C,"[-0.632992, 0.305064, -0.120438, 0.151682, -0.589221, 0.3272, -0.667508, -0.407345, -0.213306, -0.220087, -0.019929, 0.097891, -0.362449, -0.361458, -0.166224, -0.142731, -0.010328, -0.356665, 0.418906, 0.069501, 0.028405, 0.395291, 0.430322, 0.120378, 0.123961, 0.121298, 0.085748, 0.090483, 0.091511, 0.092646, 0.052493, 0.037868, 0.102923, 0.105513, 0.09801, 0.099652, 0.096587, 0.096762, 0.063019, 0.075248, 0.069303, 0.07086, 0.052902, 0.09683, 0.097854, 0.104567]"
FC(F)(F)c1c(O)c(NC(=O)C(O)(C)C)ccc1[N+]([O-])=O,"[-0.256058, 0.795776, -0.24851, -0.249463, -0.25961, 0.257963, -0.508182, 0.171152, -0.373066, 0.502502, -0.540234, 0.328279, -0.642583, -0.430911, -0.43581, -0.140579, -0.110734, 0.055983, 0.584791, -0.397581, -0.416139, 0.461138, 0.312452, 0.424792, 0.128673, 0.137605, 0.140231, 0.132075, 0.137084, 0.13468, 0.145902, 0.158381]"
COC(C)C(=O)N(CC1CC1)c1cc(Cl)ccc1C#N,"[-0.127978, -0.313494, 0.114671, -0.390239, 0.497764, -0.616922, -0.215179, -0.050852, -0.027257, -0.235399, -0.235399, 0.193414, -0.219901, 0.190433, -0.111806, -0.156211, -0.063356, -0.047061, 0.32468, -0.495273, 0.09905, 0.09905, 0.09905, 0.082025, 0.131059, 0.131059, 0.131059, 0.097626, 0.097626, 0.087597, 0.114832, 0.114832, 0.114832, 0.114832, 0.169661, 0.153588, 0.147588]"
O=C1OCC[C@@H]1OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.614901, 0.586315, -0.301247, 0.077566, -0.229493, 0.088004, -0.2801, 0.583212, -0.532208, 0.02847, -0.20836, 0.053869, -0.197097, 0.05703, -0.236739, 0.251597, -0.28345, -0.238789, -0.244887, -0.20559, 0.088098, 0.088098, 0.124244, 0.124244, 0.134762, 0.092435, 0.092435, 0.068517, 0.082651, 0.082651, 0.068517, 0.100168, 0.100168, 0.100168, 0.100168, 0.107302, 0.107302, 0.092435, 0.092435]"
CC(=O)c1nc2cccc(F)c2n1-c1ccccc1N,"[-0.470986, 0.514718, -0.522941, 0.176852, -0.486906, 0.179421, -0.179087, -0.067104, -0.233547, 0.230641, -0.1502, -0.015139, -0.041857, 0.030511, -0.145396, -0.14946, -0.079561, -0.219673, 0.239608, -0.669908, 0.160202, 0.160202, 0.160202, 0.132787, 0.116839, 0.157411, 0.124924, 0.107746, 0.107052, 0.127495, 0.352577, 0.352577]"
CSc1nnc(S(C)=O)cc1-c1ccccc1,"[-0.352858, -0.009552, 0.127119, -0.207557, -0.223366, 0.071674, 0.638536, -0.473679, -0.714999, -0.122577, 0.056414, 0.051173, -0.138323, -0.090213, -0.096329, -0.090213, -0.138323, 0.148348, 0.148348, 0.148348, 0.178856, 0.178856, 0.178856, 0.15765, 0.118202, 0.113101, 0.111205, 0.113101, 0.118202]"
Nc1c(Oc2cccnc2)ncnc1Oc1cccc2ccccc12,"[-0.642939, 0.008441, 0.358007, -0.23432, 0.210747, -0.144086, -0.115003, 0.085528, -0.397995, -0.001413, -0.509462, 0.271281, -0.510524, 0.362885, -0.234542, 0.201563, -0.205762, -0.077908, -0.150934, 0.079527, -0.150934, -0.095483, -0.093365, -0.131007, -0.031026, 0.348801, 0.348801, 0.159307, 0.136337, 0.098246, 0.125173, 0.097913, 0.145159, 0.117408, 0.116886, 0.116886, 0.11124, 0.11304, 0.113529]"
CCC(C)NC(=O)c1ccc2c(=O)n(C3CC3)c3n[nH]c(=O)n3c2c1,"[-0.323963, -0.13359, 0.220333, -0.393467, -0.41716, 0.550287, -0.686327, 0.011623, -0.125882, -0.050726, -0.134958, 0.51306, -0.585581, -0.170431, 0.097238, -0.247708, -0.247708, 0.369414, -0.399272, -0.258935, 0.620316, -0.658479, -0.211766, 0.223117, -0.19615, 0.101937, 0.101937, 0.101937, 0.078049, 0.078049, 0.052733, 0.117039, 0.117039, 0.117039, 0.345399, 0.141448, 0.124992, 0.094172, 0.132217, 0.132217, 0.132217, 0.132217, 0.399014, 0.137066]"
COc1ccc(NC(=O)C2=C(C)[NH+]=C3NC=NN3C2CC(C)C)cc1,"[-0.129462, -0.254031, 0.250294, -0.215939, -0.164922, 0.211807, -0.403759, 0.569052, -0.615379, -0.290816, 0.285272, -0.410113, -0.388123, 0.452716, -0.308648, 0.172491, -0.311586, 0.025181, 0.127618, -0.233917, 0.133075, -0.364991, -0.364991, -0.164922, -0.215939, 0.106011, 0.106011, 0.106011, 0.132199, 0.131077, 0.337894, 0.147987, 0.147987, 0.147987, 0.410965, 0.420102, 0.18954, 0.088556, 0.098589, 0.098589, 0.039547, 0.106284, 0.106284, 0.106284, 0.106284, 0.106284, 0.106284, 0.131077, 0.132199]"
O=C([O-])c1noc2c1C(CO)Cc1sncc1-2,"[-0.81797, 0.690628, -0.745711, 0.039812, -0.327461, -0.047113, 0.177701, -0.09067, -0.008622, 0.098657, -0.607501, -0.193031, 0.043223, 0.195914, -0.437559, 0.098804, -0.095992, 0.08899, 0.061352, 0.061352, 0.410586, 0.128198, 0.128198, 0.148213]"
Nc1nc(-c2ccccc2F)c(C2CCCC2)s1,"[-0.678031, 0.413378, -0.60498, 0.13687, -0.068474, -0.105126, -0.122362, -0.064746, -0.231974, 0.24993, -0.153207, -0.095636, 0.026909, -0.159578, -0.117124, -0.117124, -0.159578, -0.049264, 0.394066, 0.394066, 0.115021, 0.112656, 0.110255, 0.146674, 0.070141, 0.074088, 0.074088, 0.065221, 0.065221, 0.065221, 0.065221, 0.074088, 0.074088]"
CC(OC(=O)c1occc1COc1ccccc1)c1ccccn1,"[-0.394404, 0.188336, -0.299834, 0.574412, -0.59201, -0.034329, -0.131468, 0.082211, -0.258126, 0.048715, 0.040734, -0.249466, 0.262964, -0.240603, -0.070333, -0.149139, -0.070333, -0.240603, 0.206134, -0.176416, -0.023851, -0.148744, 0.109051, -0.445216, 0.130805, 0.130805, 0.130805, 0.064422, 0.146826, 0.171058, 0.089679, 0.089679, 0.132329, 0.108438, 0.105409, 0.108438, 0.132329, 0.132823, 0.122064, 0.125261, 0.091146]"
CC1CCCC(C)N1C(=O)COn1nnc2ccccc12,"[-0.399649, 0.172914, -0.179926, -0.117633, -0.179926, 0.172914, -0.399649, -0.195793, 0.51611, -0.675052, -0.109401, -0.186726, 0.140731, -0.140895, -0.256157, 0.11697, -0.129128, -0.098201, -0.067396, -0.149176, 0.05002, 0.118463, 0.118463, 0.118463, 0.06208, 0.085367, 0.085367, 0.075079, 0.075079, 0.085367, 0.085367, 0.06208, 0.118463, 0.118463, 0.118463, 0.129634, 0.129634, 0.14052, 0.121472, 0.12237, 0.144851]"
S(=O)(=O)(N(C)C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O,"[1.133747, -0.623512, -0.623512, -0.221109, -0.214637, -0.214637, -0.114802, -0.023168, -0.041907, -0.04939, -0.05827, -0.049963, 0.433812, -0.508369, -0.054544, -0.049699, -0.083202, -0.064673, -0.064673, -0.07787, 0.432371, -0.482917, 0.116732, 0.116732, 0.116732, 0.116732, 0.116732, 0.116732, 0.133928, 0.142768, 0.138065, 0.126021, 0.126866, 0.126866, 0.126021]"
C#CC[NH+](CC(=O)Nc1nc(C)cs1)Cc1ccco1,"[-0.346363, -0.010978, -0.036387, 0.021467, -0.207835, 0.57747, -0.549582, -0.398726, 0.337595, -0.533695, 0.297016, -0.38993, -0.321861, 0.043738, -0.130174, 0.176489, -0.227806, -0.201286, 0.031319, -0.173209, 0.278043, 0.162002, 0.162002, 0.318706, 0.190241, 0.190241, 0.391448, 0.130684, 0.130684, 0.130684, 0.186484, 0.162159, 0.162159, 0.16782, 0.149703, 0.129678]"
CC(=O)N=c1oc(-c2cccs2)c(C)n1Cc1ccccc1,"[-0.488009, 0.712622, -0.684773, -0.671575, 0.544091, -0.228237, 0.081121, -0.037224, -0.154909, -0.115647, -0.190419, 0.074935, 0.128376, -0.373441, -0.124469, -0.051254, 0.070249, -0.145658, -0.092356, -0.103163, -0.092356, -0.145658, 0.151768, 0.151768, 0.151768, 0.13732, 0.1343, 0.167802, 0.143378, 0.143378, 0.143378, 0.112392, 0.112392, 0.105826, 0.109065, 0.108328, 0.109065, 0.105826]"
CN1C(=O)NC2c3ccccc3OC1(C)C2C(=O)Nc1ccccc1,"[-0.196449, -0.261652, 0.656143, -0.742559, -0.486466, 0.158656, -0.082906, -0.123617, -0.137636, -0.084619, -0.216121, 0.230715, -0.324489, 0.428373, -0.451235, -0.29434, 0.582037, -0.575677, -0.414918, 0.247414, -0.208684, -0.082631, -0.127697, -0.082631, -0.208684, 0.114192, 0.114192, 0.114192, 0.36609, 0.100206, 0.11989, 0.107223, 0.109833, 0.13419, 0.145035, 0.145035, 0.145035, 0.155831, 0.347402, 0.128117, 0.109398, 0.106296, 0.109398, 0.128117]"
CCCc1nnnn1Cc1ncn(-c2ccccc2)n1,"[-0.326426, -0.058228, -0.219031, 0.303957, -0.391837, -0.129718, -0.173581, 0.096895, -0.135208, 0.318595, -0.475049, 0.117654, 0.136033, 0.141638, -0.1752, -0.076197, -0.107755, -0.076197, -0.1752, -0.386144, 0.105485, 0.105485, 0.105485, 0.074871, 0.074871, 0.113811, 0.113811, 0.159448, 0.159448, 0.171596, 0.13033, 0.117111, 0.111801, 0.117111, 0.13033]"
COC(=O)c1csc(NC(=O)CNC(=O)Cc2ccccc2)c1C,"[-0.127297, -0.256941, 0.614221, -0.597985, -0.141239, -0.198853, 0.084886, 0.089023, -0.375081, 0.574044, -0.579893, -0.122251, -0.391391, 0.619333, -0.711729, -0.320139, 0.124756, -0.165849, -0.091152, -0.112189, -0.094673, -0.166404, 0.041704, -0.355551, 0.118546, 0.104808, 0.105645, 0.176161, 0.359598, 0.12999, 0.129205, 0.319877, 0.141901, 0.140995, 0.116266, 0.104575, 0.107142, 0.10733, 0.116615, 0.135396, 0.123647, 0.122955]"
Nc1nc(-c2cccs2)nc2c1c(=O)oc1ccccc21,"[-0.809057, 0.538209, -0.528055, 0.428277, -0.099556, -0.101729, -0.117554, -0.149175, 0.096802, -0.420225, 0.294175, -0.304, 0.628242, -0.595897, -0.265996, 0.258481, -0.208644, -0.04315, -0.118539, -0.076133, -0.102376, 0.363467, 0.363467, 0.140954, 0.141216, 0.172949, 0.153614, 0.12075, 0.122465, 0.117017]"
O=C(N(C)C)C1=C(c2ccccc2)c2c(cccc2)C1=O,"[-0.675232, 0.513909, -0.062972, -0.221699, -0.221699, -0.258268, 0.090083, 0.052296, -0.122864, -0.091703, -0.082099, -0.091703, -0.122864, 0.022515, -0.095075, -0.064147, -0.096286, -0.070728, -0.110418, 0.462903, -0.509781, 0.116737, 0.116737, 0.116737, 0.116737, 0.116737, 0.116737, 0.11545, 0.11606, 0.109612, 0.11606, 0.11545, 0.122433, 0.118741, 0.120591, 0.121007]"
OC(CC1CCCCC[NH+]1CCC1OCCO1)c1cccs1,"[-0.604601, 0.24581, -0.256415, 0.130812, -0.193763, -0.120155, -0.129678, -0.136901, -0.035476, -0.044839, -0.038515, -0.275569, 0.378717, -0.385558, 0.04295, 0.04094, -0.367847, -0.051201, -0.167774, -0.121407, -0.199198, 0.048269, 0.433351, 0.043875, 0.107286, 0.107286, 0.078056, 0.097353, 0.097353, 0.074358, 0.074358, 0.081495, 0.081495, 0.087457, 0.087457, 0.108897, 0.108897, 0.330049, 0.113121, 0.113121, 0.12028, 0.12028, 0.046134, 0.076389, 0.076389, 0.076389, 0.076389, 0.131699, 0.131771, 0.160411]"
C[NH+]1CCCC(C[NH3+])(c2ccccc2Br)C1,"[-0.241073, 0.0503, -0.035532, -0.132055, -0.221052, 0.079104, -0.033844, -0.421013, -0.012788, -0.124292, -0.09271, -0.074748, -0.142079, 0.064071, -0.100192, -0.110409, 0.145933, 0.145933, 0.145933, 0.328807, 0.112501, 0.112501, 0.089392, 0.089392, 0.122362, 0.122362, 0.117281, 0.117281, 0.387865, 0.387865, 0.387865, 0.128103, 0.116054, 0.120451, 0.127919, 0.121254, 0.121254]"
[O-]C(=O)c1cc(NC(=[NH2+])N)c(N2C(=O)CCC2(CO)CO)cc1,"[-0.813054, 0.715135, -0.817139, -0.026339, -0.192484, 0.152413, -0.462162, 0.691168, -0.693964, -0.687839, 0.101634, -0.23919, 0.557816, -0.639164, -0.263656, -0.190945, 0.142881, 0.050308, -0.610268, 0.029322, -0.549565, -0.147537, -0.106274, 0.149586, 0.362831, 0.377449, 0.413778, 0.412929, 0.412635, 0.137448, 0.137475, 0.100165, 0.122326, 0.055513, 0.0722, 0.377297, 0.084719, 0.080388, 0.43537, 0.135804, 0.130992]"
COc1ccc(-c2[nH]c3ncnc(N)c3c2C#N)cc1,"[-0.132052, -0.237287, 0.271139, -0.223064, -0.092813, -0.016101, 0.18151, -0.312891, 0.373901, -0.561766, 0.287567, -0.581545, 0.483554, -0.646587, -0.217956, -0.128807, 0.3485, -0.552108, -0.092813, -0.223064, 0.108628, 0.108628, 0.108628, 0.13625, 0.121831, 0.385784, 0.087518, 0.378667, 0.378667, 0.121831, 0.13625]"
Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)c1ccccc1,"[-0.37814, 0.215286, -0.509141, 0.140084, -0.240582, 0.205179, -0.243109, 0.262521, -0.223663, -0.064816, -0.136394, -0.064816, -0.223663, -0.165436, -0.147694, 0.041005, -0.402536, 0.563911, -0.700516, -0.04761, -0.12521, -0.088938, -0.095224, -0.088938, -0.12521, 0.130838, 0.130838, 0.130838, 0.129421, 0.129421, 0.129421, 0.133726, 0.10946, 0.107257, 0.10946, 0.133726, 0.096863, 0.096863, 0.076575, 0.076575, 0.35624, 0.119694, 0.109549, 0.107643, 0.109549, 0.119694]"
O=C1c2c(cccc2)CCC1C(O)c1nccnc1,"[-0.556377, 0.472818, -0.110104, 0.117141, -0.161295, -0.056954, -0.113816, -0.081083, -0.173659, -0.142719, -0.164647, 0.180494, -0.629565, 0.141307, -0.326386, 0.06199, 0.053946, -0.336354, 0.022856, 0.119734, 0.113611, 0.11607, 0.105456, 0.101835, 0.101287, 0.088613, 0.090097, 0.126194, 0.069147, 0.420665, 0.114029, 0.112931, 0.122736]"
[O-]C(=O)c1c(O)cc(C(C)C)c2c1C(=O)C(O)=C(C)C2=O,"[-0.749335, 0.682272, -0.753737, -0.205642, 0.355356, -0.544399, -0.268869, 0.126436, 0.076733, -0.356083, -0.362104, -0.153745, -0.023061, 0.398188, -0.48286, 0.165666, -0.476867, -0.102316, -0.343841, 0.432804, -0.515712, 0.400822, 0.139958, 0.064754, 0.107405, 0.102382, 0.109612, 0.106008, 0.106647, 0.110922, 0.456878, 0.12219, 0.135636, 0.137903]"
P([O-])([O-])(=O)OC(C([O-])=O)COP([O-])([O-])=O,"[1.590255, -1.045567, -1.104553, -1.073276, -0.50151, 0.087984, 0.68403, -0.83852, -0.803932, 0.102223, -0.508558, 1.588244, -1.074573, -1.090612, -1.070996, 0.033789, 0.010714, 0.014858]"
CN1CCC2(CCC1=O)CN(C(=O)c1cccn1C1CC1)CC[NH+]2C,"[-0.224185, -0.102086, -0.024598, -0.250167, 0.191247, -0.209083, -0.241835, 0.536732, -0.709593, -0.120999, -0.15341, 0.488395, -0.633695, -0.049021, -0.226705, -0.220322, -0.092135, 0.020254, 0.067839, -0.245565, -0.240107, -0.065038, -0.067638, -0.019417, -0.252911, 0.113934, 0.113934, 0.113934, 0.100764, 0.100764, 0.118662, 0.118662, 0.123303, 0.123303, 0.129203, 0.129203, 0.128228, 0.128228, 0.147829, 0.138197, 0.136183, 0.087349, 0.127847, 0.127847, 0.127847, 0.127847, 0.116719, 0.116719, 0.131126, 0.131126, 0.324192, 0.153697, 0.153697, 0.153697]"
s1c2c(c(CCC)c1)C[NH2+][C@H]1[C@H]2c2c(cc(O)c(O)c2)CC1,"[0.047585, -0.061669, -0.063216, 0.064578, -0.155175, -0.070806, -0.32842, -0.272375, -0.010716, -0.209372, 0.133253, -0.06491, 0.009172, 0.048871, -0.288343, 0.201773, -0.535355, 0.207175, -0.534502, -0.267404, -0.147392, -0.192493, 0.082076, 0.089024, 0.064039, 0.067642, 0.098993, 0.100938, 0.100017, 0.165356, 0.115153, 0.118817, 0.369675, 0.361336, 0.093144, 0.105247, 0.142354, 0.46537, 0.442633, 0.129037, 0.083975, 0.09372, 0.102746, 0.09845]"
Cc1ncc(C(O)c2cccc(Cl)c2)n1Cc1ccccc1,"[-0.42011, 0.361485, -0.596456, -0.086579, 0.012419, 0.172725, -0.603484, 0.039014, -0.141532, -0.061688, -0.169034, 0.164901, -0.150322, -0.210639, -0.075079, -0.061809, 0.074404, -0.14834, -0.087159, -0.106123, -0.093555, -0.15197, 0.142913, 0.142913, 0.142913, 0.129995, 0.080618, 0.42645, 0.118077, 0.119283, 0.137809, 0.144223, 0.103441, 0.103441, 0.112532, 0.107823, 0.106147, 0.107823, 0.112532]"
S1C(C[N@@H+]([C@@H](C(=O)N)CO)C)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.106832, -0.070084, -0.073904, 0.019297, -0.0842, 0.620046, -0.695017, -0.677755, 0.070308, -0.578728, -0.246514, 0.007761, 0.68528, -0.778788, -0.766849, -0.232233, 0.555227, -0.507482, -0.242045, 0.32137, -0.639032, -0.420856, 0.091468, 0.148483, 0.15442, 0.308324, 0.155103, 0.40027, 0.389494, 0.089591, 0.095267, 0.438207, 0.13161, 0.143907, 0.164288, 0.165176, 0.048966, 0.439485, 0.123292, 0.120343, 0.131448, 0.101888]"
CC(=O)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,"[-0.512377, 0.734866, -0.606385, -0.346553, 0.191315, -0.461112, 0.251498, 0.016165, -0.120649, -0.093194, -0.091585, -0.093336, -0.12121, -0.076727, -0.163566, 0.153168, -0.37505, -0.12482, -0.182899, 0.19962, -0.391328, 0.538653, -0.635209, 0.172439, 0.172439, 0.172439, 0.108224, 0.113269, 0.112621, 0.110066, 0.112621, 0.113269, 0.118392, 0.121978, 0.121978, 0.121978, 0.121598, 0.142574, 0.37483]"
Ic1c(/C=C2\SC(=S)NC2=O)cccc1,"[-0.088775, 0.012499, 0.065403, -0.061761, -0.122615, 0.034532, 0.262099, -0.432333, -0.353176, 0.583431, -0.547471, -0.125076, -0.086535, -0.074919, -0.120065, 0.154305, 0.407381, 0.128134, 0.118527, 0.116902, 0.129515]"
[O-]C(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)C)[C@@H](O)CC)[C@H](/C=C\C)C1,"[-0.805585, 0.674578, -0.772815, 0.028076, -0.252919, 0.07316, 0.054498, -0.452816, 0.674623, -0.736881, -0.494799, 0.208799, -0.56229, -0.165755, -0.322806, -0.00859, -0.177987, -0.043903, -0.324735, -0.186499, 0.117702, 0.330418, 0.362667, 0.081946, 0.066878, 0.356328, 0.16286, 0.164907, 0.159053, 0.060493, 0.44201, 0.091319, 0.070065, 0.110432, 0.107737, 0.097883, 0.068817, 0.102699, 0.08865, 0.11617, 0.117215, 0.115737, 0.099762, 0.102899]"
COc1ccc2c(c1)NC1(C=C(C)OC(N)=C1C(N)=O)O2,"[-0.126107, -0.259461, 0.250461, -0.274755, -0.18058, 0.142974, 0.16337, -0.320582, -0.495363, 0.473256, -0.4134, 0.342406, -0.421251, -0.244696, 0.512584, -0.650789, -0.480694, 0.637461, -0.693688, -0.732241, -0.354519, 0.103562, 0.103562, 0.103562, 0.124122, 0.138733, 0.15121, 0.354321, 0.164014, 0.142517, 0.142517, 0.142517, 0.374536, 0.374536, 0.352953, 0.352953]"
O=C(OC)C[N@@H+]1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1,"[-0.568052, 0.627901, -0.241426, -0.134445, -0.23236, 0.035152, -0.119945, 0.145454, -0.607527, 0.276201, -0.296529, -0.127755, -0.381212, 0.160995, 0.066235, -0.632226, -0.143113, 0.126542, 0.114592, 0.114451, 0.186839, 0.195964, 0.339084, 0.116036, 0.129939, 0.088563, 0.434718, 0.051981, 0.111493, 0.096032, 0.090494, 0.081168, 0.078311, 0.068954, 0.439174, 0.14391, 0.164407]"
O=C1N(C(C)C)C(=O)C(=O)N1CC(=O)N1c2c(cccc2)C[C@@H]1C,"[-0.511232, 0.610165, -0.265873, 0.245726, -0.39333, -0.39333, 0.428581, -0.457517, 0.423138, -0.456962, -0.231321, -0.15499, 0.520623, -0.603141, -0.205426, 0.144764, 0.036953, -0.145243, -0.118037, -0.093449, -0.185775, -0.213863, 0.185315, -0.399821, 0.068831, 0.123873, 0.123873, 0.123873, 0.123873, 0.123873, 0.123873, 0.154154, 0.154154, 0.120043, 0.106704, 0.10798, 0.117467, 0.109159, 0.109159, 0.069891, 0.124422, 0.124422, 0.124422]"
O=S(=O)([O-])C1(O)CCC(C2CCCCC2)CC1,"[-0.776985, 1.238728, -0.776985, -0.774312, 0.210994, -0.620033, -0.216636, -0.151756, -0.0068, -0.004991, -0.158076, -0.122207, -0.124605, -0.122207, -0.158076, -0.151756, -0.216636, 0.432944, 0.097611, 0.097611, 0.086443, 0.086443, 0.058244, 0.05142, 0.068801, 0.068801, 0.063322, 0.063322, 0.062512, 0.062512, 0.063322, 0.063322, 0.068801, 0.068801, 0.086443, 0.086443, 0.097611, 0.097611]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)CC(C)C,"[-0.400389, 0.312846, -0.318537, -0.061734, 0.380342, -0.437382, -0.379438, 1.178462, -0.59885, -0.59885, -0.29698, -0.212936, 0.082164, 0.317262, -0.497391, -0.222377, 0.128383, -0.364464, -0.364464, 0.152886, 0.152886, 0.152886, 0.16779, 0.16779, 0.16779, 0.123459, 0.123459, 0.123459, 0.126182, 0.10303, 0.10303, 0.048888, 0.106799, 0.106799, 0.106799, 0.106799, 0.106799, 0.106799]"
O=C(N/N=C/c1cc(OC)c(O)cc1)c1nc(C)cc(C)n1,"[-0.653162, 0.469546, -0.229731, -0.215345, 0.051413, 0.037399, -0.254181, 0.132403, -0.210845, -0.1327, 0.234478, -0.525188, -0.211707, -0.121171, 0.286899, -0.46, 0.387067, -0.41759, -0.284174, 0.387067, -0.41759, -0.46, 0.3178, 0.129138, 0.133875, 0.108909, 0.108909, 0.108909, 0.447764, 0.141585, 0.099673, 0.141644, 0.141644, 0.141644, 0.160689, 0.141644, 0.141644, 0.141644]"
C=C(C)CN(c1ccc(C(C)=O)cc1)S(C)(=O)=O,"[-0.422466, 0.185329, -0.379828, -0.067735, -0.304249, 0.2383, -0.202336, -0.062513, -0.096984, 0.541692, -0.4729, -0.615924, -0.062513, -0.202336, 1.271562, -0.569664, -0.631567, -0.631567, 0.139351, 0.139351, 0.123168, 0.123168, 0.123168, 0.108481, 0.108481, 0.127131, 0.116164, 0.152916, 0.152916, 0.152916, 0.116164, 0.127131, 0.225063, 0.225063, 0.225063]"
CC(C)C(C[NH+](C)C)n1cnnc1SCC(=O)[O-],"[-0.37309, 0.087317, -0.37309, 0.061608, -0.135255, 0.090065, -0.246847, -0.246847, -0.069299, 0.125846, -0.322543, -0.364772, 0.205709, -0.056072, -0.289534, 0.734604, -0.849252, -0.769503, 0.114261, 0.114261, 0.114261, 0.072668, 0.114261, 0.114261, 0.114261, 0.085853, 0.14493, 0.14493, 0.302722, 0.148857, 0.148857, 0.148857, 0.148857, 0.148857, 0.148857, 0.170918, 0.145113, 0.145113]"
Clc1cc(N2C(=O)OC(=C(C)C)C2=O)ccc1,"[-0.137049, 0.173615, -0.244829, 0.231414, -0.276019, 0.699313, -0.579798, -0.26331, -0.027719, 0.239354, -0.392604, -0.388341, 0.494127, -0.514451, -0.183583, -0.051758, -0.167874, 0.152019, 0.141668, 0.144783, 0.126004, 0.134291, 0.143197, 0.147165, 0.133712, 0.126708, 0.139965]"
COC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[N+](=C(C)C)C1,"[-0.133678, -0.243443, 0.630672, -0.59295, -0.142824, -0.180788, -0.044622, 0.055589, -0.191451, -0.117462, -0.210813, 0.171872, -0.298618, -0.071431, -0.039459, -0.111717, -0.200907, 0.086567, -0.01886, 0.464589, -0.465604, -0.465604, -0.086616, 0.115049, 0.115049, 0.115049, 0.136447, 0.097349, 0.097349, 0.092787, 0.108131, 0.103397, 0.123338, 0.372438, 0.125793, 0.107456, 0.107456, 0.097505, 0.17463, 0.17463, 0.17463, 0.17463, 0.17463, 0.17463, 0.122592, 0.122592]"
CCC(C(=O)Nc1ccnn1C)n1nc(C(F)(F)F)c2c1CCC2,"[-0.328724, -0.119549, -0.046263, 0.553191, -0.571761, -0.412479, 0.258944, -0.337107, 0.013353, -0.453721, 0.152905, -0.248271, 0.142077, -0.39616, -0.099683, 0.776499, -0.243573, -0.261831, -0.259362, -0.040962, 0.095626, -0.178459, -0.100013, -0.14089, 0.107492, 0.107492, 0.107492, 0.102043, 0.102043, 0.143518, 0.349721, 0.163597, 0.133777, 0.133934, 0.133934, 0.133934, 0.098484, 0.098484, 0.07779, 0.07779, 0.087346, 0.087346]"
Cc1c(C(=O)N2CC(C)OC(C)C2)c(C(F)(F)F)nn1C(C)C,"[-0.408359, 0.193995, -0.217726, 0.516214, -0.669806, -0.127726, -0.104735, 0.242706, -0.404236, -0.392424, 0.238573, -0.402879, -0.115794, -0.054751, 0.766321, -0.247074, -0.240012, -0.254261, -0.359194, 0.113759, 0.198179, -0.392671, -0.395608, 0.154433, 0.147079, 0.147467, 0.110233, 0.097929, 0.040908, 0.12237, 0.124497, 0.125898, 0.040823, 0.124949, 0.126097, 0.12317, 0.09, 0.112395, 0.076998, 0.130895, 0.119967, 0.124549, 0.123266, 0.132048, 0.121538]"
S1(=O)(=O)CC2N(c3c(OC)cccc3)C(=S)NC2C1,"[1.206803, -0.663417, -0.662665, -0.369352, 0.074813, -0.158127, 0.070075, 0.186586, -0.220137, -0.132433, -0.227673, -0.075073, -0.121662, -0.159183, 0.412499, -0.699579, -0.381587, 0.142728, -0.371935, 0.189478, 0.185369, 0.105003, 0.113607, 0.10589, 0.101643, 0.135377, 0.113981, 0.112218, 0.139337, 0.381759, 0.089954, 0.186053, 0.189652]"
CC1=CCN(C(=O)Cc2cccs2)C1C(=O)[O-],"[-0.362638, 0.119502, -0.218139, -0.010808, -0.188266, 0.550739, -0.663638, -0.291925, 0.059524, -0.194518, -0.12466, -0.203112, 0.033638, -0.048668, 0.681703, -0.794732, -0.831129, 0.124469, 0.124469, 0.124469, 0.141695, 0.083628, 0.083628, 0.143699, 0.143699, 0.13983, 0.129561, 0.161896, 0.086086]"
COC(=O)[C@@]12C[C@H]3CC[C@@H](C1)C[C@](C(=O)[O-])(C3)C2,"[-0.127058, -0.245012, 0.598678, -0.618628, 0.020721, -0.196341, 0.056209, -0.150343, -0.150343, 0.056209, -0.196341, -0.1885, 0.024126, 0.687845, -0.825413, -0.842378, -0.1885, -0.209206, 0.111188, 0.111188, 0.111188, 0.081492, 0.081492, 0.050323, 0.064735, 0.064735, 0.064735, 0.064735, 0.050323, 0.081492, 0.081492, 0.077742, 0.077742, 0.077742, 0.077742, 0.082095, 0.082095]"
Cc1cc(Nc2ccc(Br)cc2)n2cnnc2n1,"[-0.417381, 0.413628, -0.393986, 0.396019, -0.369753, 0.225031, -0.162533, -0.125321, 0.099729, -0.146089, -0.125321, -0.162533, -0.113304, 0.094179, -0.305004, -0.483366, 0.449332, -0.573533, 0.143867, 0.143867, 0.143867, 0.165425, 0.361025, 0.144592, 0.137096, 0.137096, 0.144592, 0.178779]"
S1c2c(cccc2)N(C)/C1=C1\SC(SC)=[N+](CC)C1=O,"[0.083525, -0.032863, 0.121904, -0.179543, -0.075738, -0.094519, -0.113849, 0.042657, -0.243132, 0.162305, -0.262384, 0.144202, 0.07361, 0.138096, -0.380417, -0.088897, 0.036545, -0.348507, 0.484518, -0.56049, 0.154202, 0.117772, 0.121872, 0.139108, 0.146837, 0.146052, 0.163121, 0.198365, 0.165626, 0.167426, 0.104944, 0.10396, 0.120925, 0.133351, 0.109416]"
SP(=O)(CO)CNC(=O)OCc1ccccc1,"[-0.340686, 0.875115, -0.725454, -0.132801, -0.493634, -0.201631, -0.42413, 0.723439, -0.625336, -0.331591, 0.033731, 0.063425, -0.149511, -0.098029, -0.106875, -0.098029, -0.149511, 0.218631, 0.122826, 0.122826, 0.394851, 0.13631, 0.13631, 0.320348, 0.083262, 0.083262, 0.116411, 0.109812, 0.110438, 0.109812, 0.116411]"
CC(O)(c1n[nH]cc1-c1ccccc1)C(F)(F)F,"[-0.40762, 0.196845, -0.591321, 0.05504, -0.368207, -0.068812, -0.069738, -0.078682, 0.084361, -0.145996, -0.092822, -0.112861, -0.092822, -0.145996, 0.694283, -0.251946, -0.251946, -0.251946, 0.135145, 0.135145, 0.135145, 0.440669, 0.362561, 0.150524, 0.110019, 0.107019, 0.106923, 0.107019, 0.110019]"
CC1C[NH2+]CC(c2cc3cc(Br)ccc3o2)O1,"[-0.398345, 0.228127, -0.084059, -0.164618, -0.074458, 0.129007, 0.180666, -0.297091, 0.036435, -0.179644, 0.098382, -0.153696, -0.145021, -0.174774, 0.194486, -0.20865, -0.349474, 0.125378, 0.125378, 0.125378, 0.050767, 0.126028, 0.126028, 0.369966, 0.369966, 0.13041, 0.13041, 0.080052, 0.176294, 0.143608, 0.132482, 0.15058]"
Cc1cc(C)c(C2(CCC[NH3+])OCCO2)c(C)c1,"[-0.370573, 0.164844, -0.251276, 0.148562, -0.369242, -0.181703, 0.440474, -0.255164, -0.14955, 0.054488, -0.445236, -0.33488, 0.038484, 0.039333, -0.336105, 0.147763, -0.370551, -0.249464, 0.116798, 0.116798, 0.116798, 0.111032, 0.111923, 0.111923, 0.111923, 0.103545, 0.103545, 0.085151, 0.085151, 0.091703, 0.091703, 0.396158, 0.396158, 0.396158, 0.071634, 0.071634, 0.071634, 0.071634, 0.111923, 0.111923, 0.111923, 0.111032]"
[NH3+]Cc1cccc(-c2csc(C3CC=CC3)n2)c1,"[-0.431302, 0.010164, 0.05838, -0.148958, -0.083309, -0.128782, 0.051401, 0.17982, -0.266119, 0.061414, 0.190583, -0.012417, -0.140903, -0.128411, -0.128411, -0.140903, -0.463099, -0.189452, 0.392671, 0.392671, 0.392671, 0.109085, 0.109085, 0.115819, 0.114203, 0.106401, 0.184998, 0.087293, 0.086785, 0.086785, 0.112786, 0.112786, 0.086785, 0.086785, 0.132696]"
Cn1nc2c(Br)cccc2c1CC(O)C[NH3+],"[-0.255652, 0.224529, -0.48191, 0.116485, 0.043617, -0.127783, -0.134984, -0.100539, -0.11521, -0.070095, 0.091199, -0.273637, 0.231876, -0.598332, -0.0237, -0.435228, 0.139384, 0.139384, 0.139384, 0.132307, 0.116152, 0.115488, 0.127613, 0.127613, 0.0506, 0.40479, 0.113105, 0.113105, 0.396812, 0.396812, 0.396812]"
O1CC[N+](CCC[N+]2(C)CC3C4C=CC(C3C2)CC4)(C)CC1,"[-0.334696, 0.036257, -0.122674, 0.202247, -0.066708, -0.183204, -0.063541, 0.190582, -0.278828, -0.107664, -0.036079, 0.019411, -0.150948, -0.151153, 0.025931, -0.042896, -0.112629, -0.155504, -0.15756, -0.298398, -0.126054, 0.041198, 0.075053, 0.105968, 0.133447, 0.153514, 0.124331, 0.125368, 0.112736, 0.115901, 0.124079, 0.118796, 0.145345, 0.153496, 0.153427, 0.128203, 0.130932, 0.066898, 0.071308, 0.105359, 0.108197, 0.070837, 0.063193, 0.121845, 0.130453, 0.081935, 0.074997, 0.075363, 0.074776, 0.165794, 0.144651, 0.162497, 0.145752, 0.132046, 0.073972, 0.10244]"
COc1cc(OC)cc(OC(C)(C)CC(C)[NH3+])c1,"[-0.125615, -0.243605, 0.313252, -0.401701, 0.313252, -0.243605, -0.125615, -0.379163, 0.318228, -0.381472, 0.408201, -0.438094, -0.438094, -0.291364, 0.254522, -0.404053, -0.481084, -0.379163, 0.107593, 0.107593, 0.107593, 0.145159, 0.107593, 0.107593, 0.107593, 0.148011, 0.128977, 0.128977, 0.128977, 0.128977, 0.128977, 0.128977, 0.106299, 0.106299, 0.068566, 0.128312, 0.128312, 0.128312, 0.399491, 0.399491, 0.399491, 0.148011]"
O=S(=O)(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.483529, 1.208099, -0.483529, -0.137983, -0.074748, -0.238049, 0.120512, -0.131516, -0.091734, -0.058415, -0.167706, 0.119478, -0.137983, -0.074748, -0.238049, 0.120512, -0.131516, -0.091734, -0.058415, -0.167706, 0.119478, 0.146474, 0.123467, 0.124743, 0.144958, 0.146474, 0.123467, 0.124743, 0.144958]"
CC1Cc2c(ccc3c2N(C)CC(O)(C[NH3+])C3)O1,"[-0.406469, 0.268001, -0.213295, -0.112855, 0.227401, -0.270607, -0.125402, -0.019334, 0.093784, -0.12642, -0.21753, -0.135722, 0.301319, -0.610938, -0.04201, -0.417131, -0.264389, -0.330731, 0.12603, 0.119689, 0.124068, 0.046425, 0.103208, 0.099253, 0.133253, 0.114842, 0.100956, 0.119265, 0.101874, 0.086466, 0.091899, 0.414187, 0.110942, 0.116729, 0.400356, 0.390297, 0.389934, 0.101099, 0.111557]"
CC(C)c1cncnc1CC1COc2ccccc2C1,"[-0.365828, 0.09321, -0.365828, -0.05158, 0.118086, -0.450831, 0.271256, -0.464265, 0.264192, -0.243616, 0.010082, 0.031495, -0.289885, 0.210782, -0.227449, -0.087289, -0.140775, -0.137356, -0.009808, -0.190444, 0.112318, 0.112318, 0.112318, 0.053757, 0.112318, 0.112318, 0.112318, 0.104751, 0.092009, 0.111255, 0.111255, 0.070326, 0.077456, 0.077456, 0.128013, 0.107662, 0.104369, 0.114591, 0.09952, 0.09952]"
CC(C)c1nnc2sc(C([NH3+])c3ccccc3)nn12,"[-0.355753, 0.060283, -0.355753, 0.25182, -0.348012, -0.373215, 0.19227, 0.099929, 0.117877, 0.099503, -0.45033, 0.022767, -0.143928, -0.082546, -0.088254, -0.082546, -0.143928, -0.220077, 0.056301, 0.114688, 0.114688, 0.114688, 0.086421, 0.114688, 0.114688, 0.114688, 0.162437, 0.402499, 0.402499, 0.402499, 0.128563, 0.114071, 0.113844, 0.114071, 0.128563]"
O=C([O-])CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,"[-0.869034, 0.751045, -0.820195, -0.27626, -0.158427, 0.102848, -0.168539, 0.039239, 0.062875, -0.162087, -0.104867, -0.099275, -0.165343, 0.170172, -0.570131, 0.390161, -0.192102, 0.178091, -0.160743, -0.081716, -0.091952, -0.080749, -0.169078, 0.474602, -0.556612, 0.11128, 0.115481, 0.109032, 0.110296, 0.131919, 0.114021, 0.108654, 0.131091, 0.136372, 0.118033, 0.114583, 0.118228, 0.139083]"
CCOC(=O)c1noc2nc(CC)nc(Cl)c12,"[-0.363643, 0.125897, -0.283429, 0.589191, -0.536674, 0.076137, -0.179079, -0.065205, 0.41014, -0.492361, 0.49306, -0.183382, -0.307199, -0.487439, 0.357311, -0.044709, -0.186866, 0.121162, 0.121162, 0.121162, 0.078894, 0.078894, 0.11116, 0.11116, 0.111552, 0.111552, 0.111552]"
COC(=O)C(NC(C)=O)(c1ccco1)C(F)(F)F,"[-0.133534, -0.221679, 0.555147, -0.516215, -0.077922, -0.448595, 0.688888, -0.493054, -0.696644, 0.131925, -0.215997, -0.188587, 0.037658, -0.15485, 0.719503, -0.223236, -0.223236, -0.223236, 0.124225, 0.124225, 0.124225, 0.355434, 0.164606, 0.164606, 0.164606, 0.170783, 0.154572, 0.136384]"
CCOC(=O)c1c(CC(C)C)noc1C(F)(F)F,"[-0.364614, 0.118865, -0.257312, 0.629368, -0.59644, -0.211682, 0.257441, -0.23386, 0.144854, -0.366335, -0.366335, -0.228571, -0.025744, 0.039506, 0.754329, -0.233735, -0.233735, -0.233735, 0.121159, 0.121159, 0.121159, 0.077222, 0.077222, 0.118277, 0.118277, 0.04739, 0.100978, 0.100978, 0.100978, 0.100978, 0.100978, 0.100978]"
CS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1C#N,"[-0.562419, 1.218254, -0.69076, -0.69076, -0.153566, -0.066973, -0.153869, 0.283686, -0.399577, 0.566366, -0.59505, -0.105278, -0.046658, -0.126934, 0.116825, -0.407139, 0.10388, -0.18834, 0.065587, 0.304599, -0.4736, 0.226897, 0.226897, 0.226897, 0.157049, 0.139971, 0.355243, 0.145273, 0.133374, 0.10103, 0.100533, 0.188565]"
CCCCC(=O)NCC1CC(F)CN1S(=O)(=O)C(C)C,"[-0.326537, -0.07682, -0.101855, -0.273661, 0.601998, -0.729443, -0.414201, -0.037499, 0.128907, -0.269305, 0.255766, -0.238937, -0.104576, -0.330892, 1.149933, -0.645945, -0.645945, -0.041286, -0.351595, -0.351595, 0.097437, 0.097437, 0.097437, 0.065661, 0.065661, 0.069461, 0.069461, 0.121298, 0.121298, 0.358804, 0.085007, 0.085007, 0.082649, 0.115371, 0.115371, 0.054274, 0.104905, 0.104905, 0.13714, 0.125818, 0.125818, 0.125818, 0.125818, 0.125818, 0.125818]"
COc1cc(OC)c2c(c1)C([NH3+])CC(C(=O)[O-])C2,"[-0.128215, -0.247649, 0.294997, -0.382692, 0.245355, -0.215197, -0.127262, -0.079159, 0.029037, -0.33082, 0.167478, -0.457769, -0.204927, -0.100408, 0.712496, -0.850455, -0.819613, -0.154464, 0.108197, 0.108197, 0.108197, 0.141591, 0.106901, 0.106901, 0.106901, 0.145769, 0.091134, 0.392529, 0.392529, 0.392529, 0.096204, 0.096204, 0.088622, 0.083431, 0.083431]"
CCC(C(=O)Nc1nnc(C(C)C)s1)n1nc2ccccc2n1,"[-0.325325, -0.105974, -0.051798, 0.552038, -0.538371, -0.39424, 0.327925, -0.371494, -0.286735, 0.158013, 0.079353, -0.354135, -0.354135, 0.023529, 0.302871, -0.387469, 0.136645, -0.15207, -0.088233, -0.088233, -0.15207, 0.136645, -0.387469, 0.11376, 0.11376, 0.11376, 0.091637, 0.091637, 0.154698, 0.386231, 0.08044, 0.112786, 0.112786, 0.112786, 0.112786, 0.112786, 0.112786, 0.132144, 0.116903, 0.116903, 0.132144]"
CCOCCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,"[-0.368294, 0.116363, -0.33939, 0.032464, 0.033129, -0.229619, 0.439964, -0.489636, 0.383684, -0.413092, -0.301355, 0.252906, -0.393798, -0.351825, 1.130762, -0.671356, -0.645474, -0.184556, -0.072925, -0.099247, -0.057456, -0.152528, 0.175176, -0.386197, 0.113692, 0.113692, 0.113692, 0.05172, 0.05172, 0.067552, 0.067552, 0.077583, 0.077583, 0.139678, 0.139678, 0.139678, 0.148464, 0.136245, 0.136245, 0.136245, 0.123331, 0.123095, 0.119331, 0.126401, 0.12971, 0.12971, 0.12971]"
CC(C)Cc1c[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,"[-0.361184, 0.123651, -0.361325, -0.179478, -0.081802, 0.042304, -0.279854, 0.354379, -0.36274, 0.431957, -0.642657, 0.554914, -0.610617, -0.18258, -0.202145, 0.604632, -0.633646, -0.140976, -0.231764, 0.1022, 0.1022, 0.1022, 0.043401, 0.1022, 0.1022, 0.1022, 0.088321, 0.088321, 0.14884, 0.380295, 0.125101, 0.125101, 0.125101, 0.140417, 0.140417, 0.140417]"
O=C([O-])CC1Sc2nnc(C3CCCO3)n2NC1=O,"[-0.811361, 0.743802, -0.840492, -0.300261, -0.094072, -0.002762, 0.178116, -0.369506, -0.351983, 0.193533, 0.147795, -0.169641, -0.152181, 0.072057, -0.32405, 0.080249, -0.309791, 0.555543, -0.579638, 0.123564, 0.1459, 0.148778, 0.082169, 0.098472, 0.086358, 0.09198, 0.08658, 0.054177, 0.072898, 0.343769]"
CCOC(=O)NC1C2CC(=O)C(O2)C1OCc1ccccc1,"[-0.367985, 0.132619, -0.344928, 0.743648, -0.708737, -0.478433, 0.063063, 0.156302, -0.351983, 0.500012, -0.524539, -0.006062, -0.348018, 0.094616, -0.291776, 0.021248, 0.067113, -0.150514, -0.095399, -0.112481, -0.095399, -0.150514, 0.118389, 0.118389, 0.118389, 0.065665, 0.065665, 0.365344, 0.092258, 0.098848, 0.15673, 0.15673, 0.125099, 0.08233, 0.070762, 0.070762, 0.111198, 0.106703, 0.106987, 0.106703, 0.111198]"
CCC([NH3+])C(O)Cc1cccc(Br)c1,"[-0.325605, -0.133459, 0.132738, -0.466369, 0.20259, -0.610781, -0.257083, 0.12862, -0.161733, -0.063491, -0.160054, 0.122232, -0.151545, -0.204969, 0.105093, 0.105093, 0.105093, 0.086559, 0.086559, 0.085525, 0.392404, 0.392404, 0.392404, 0.054238, 0.427849, 0.107973, 0.107973, 0.117255, 0.115827, 0.129038, 0.137623]"
CC1Cc2nnc(SCC(=O)C3=NC=CC3)n2-c2ccccc21,"[-0.359718, 0.058194, -0.250083, 0.321261, -0.408809, -0.375849, 0.227529, -0.015981, -0.280061, 0.465955, -0.488773, 0.157346, -0.353073, 0.004481, -0.081174, -0.23499, -0.097503, 0.133031, -0.171231, -0.084574, -0.098937, -0.127517, -0.00373, 0.115219, 0.115219, 0.115219, 0.075578, 0.130381, 0.130381, 0.161507, 0.161507, 0.123331, 0.137569, 0.163617, 0.163617, 0.119588, 0.119194, 0.113647, 0.11863]"
c1ccc(-n2nnnc2SCc2ccno2)cc1,"[-0.086246, -0.075927, -0.161224, 0.136047, 0.067992, -0.156188, -0.106709, -0.34487, 0.20256, 0.001348, -0.226609, 0.26624, -0.277744, 0.062662, -0.299055, -0.079897, -0.161224, -0.075927, 0.116248, 0.121943, 0.136011, 0.165521, 0.165521, 0.187132, 0.164441, 0.136011, 0.121943]"
CCOC(=O)C1=C(N(CC)CC)N=CCC(c2ccccc2)=C1,"[-0.368398, 0.129524, -0.297264, 0.578831, -0.688537, -0.299019, 0.332215, -0.075462, 0.02534, -0.353475, 0.02534, -0.353475, -0.414511, 0.198418, -0.209835, 0.032421, 0.066353, -0.151586, -0.096016, -0.114882, -0.096016, -0.151586, -0.166479, 0.116935, 0.116935, 0.116935, 0.06392, 0.06392, 0.078933, 0.078933, 0.115178, 0.115178, 0.115178, 0.078933, 0.078933, 0.115178, 0.115178, 0.115178, 0.10027, 0.110619, 0.110619, 0.109334, 0.105644, 0.103921, 0.105644, 0.109334, 0.107274]"
O=C(N[C@@H](COc1c(C)cccc1C)C)C1=CC(C)(C)N(O)C1(C)C,"[-0.673846, 0.578438, -0.427316, 0.193903, 0.000566, -0.291761, 0.112886, 0.065145, -0.359584, -0.166481, -0.115854, -0.166481, 0.065145, -0.359584, -0.388836, -0.13177, -0.184278, 0.295203, -0.404712, -0.404712, -0.131552, -0.492402, 0.270018, -0.412274, -0.412274, 0.337509, 0.062397, 0.073069, 0.073069, 0.118375, 0.118375, 0.118375, 0.110943, 0.106006, 0.110943, 0.118375, 0.118375, 0.118375, 0.121765, 0.121765, 0.121765, 0.144661, 0.117356, 0.117356, 0.117356, 0.117356, 0.117356, 0.117356, 0.422092, 0.12034, 0.12034, 0.12034, 0.12034, 0.12034, 0.12034]"
CC1Cc2ccccc2N1c1nnc(-c2ccc(N)cc2)o1,"[-0.405361, 0.203036, -0.214335, 0.03436, -0.143735, -0.124353, -0.092341, -0.185986, 0.136664, -0.192317, 0.480922, -0.455477, -0.416621, 0.354534, -0.08802, -0.083117, -0.241774, 0.335426, -0.653923, -0.241774, -0.083117, -0.244306, 0.12433, 0.12433, 0.12433, 0.062089, 0.110405, 0.110405, 0.120968, 0.106597, 0.11313, 0.103984, 0.110648, 0.13239, 0.367484, 0.367484, 0.13239, 0.110648]"
CC(C)(C)C(=O)n1cc(-c2ccncn2)c(-c2ccncc2)n1,"[-0.385751, 0.161364, -0.385751, -0.385751, 0.499546, -0.514457, 0.072151, -0.047211, -0.110685, 0.2941, -0.22046, 0.165265, -0.4494, 0.280904, -0.438699, 0.16104, 0.091482, -0.172332, 0.116902, -0.421645, 0.116902, -0.172332, -0.373759, 0.124254, 0.124254, 0.124254, 0.124254, 0.124254, 0.124254, 0.124254, 0.124254, 0.124254, 0.161212, 0.145862, 0.117488, 0.097165, 0.141045, 0.098239, 0.098239, 0.141045]"
Cn1ccsc1=NC(=O)Cn1nnc(COc2ccccc2)n1,"[-0.227621, 0.049733, -0.044528, -0.229713, 0.065609, 0.298564, -0.590233, 0.61005, -0.625737, -0.231903, 0.303499, -0.143483, -0.32941, 0.289571, -0.00397, -0.270701, 0.265687, -0.235828, -0.069752, -0.147132, -0.069752, -0.235828, -0.361699, 0.131116, 0.131116, 0.131116, 0.173516, 0.195834, 0.176677, 0.176677, 0.114489, 0.114489, 0.134009, 0.107271, 0.106989, 0.107271, 0.134009]"
CN(Cc1ccccc1)C(=O)C1(C)CCC(C)(C(=O)[O-])C1(C)C,"[-0.220823, -0.129103, -0.067644, 0.079652, -0.148641, -0.098961, -0.111639, -0.098961, -0.148641, 0.481414, -0.609525, 0.026997, -0.37353, -0.174734, -0.159187, 0.008772, -0.363518, 0.689721, -0.837734, -0.821711, 0.174587, -0.382925, -0.382925, 0.108336, 0.108336, 0.108336, 0.087443, 0.087443, 0.106807, 0.106797, 0.105951, 0.106797, 0.106807, 0.119062, 0.119062, 0.119062, 0.078816, 0.078816, 0.076041, 0.076041, 0.108044, 0.108044, 0.108044, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496, 0.107496]"
P([O-])(=O)(Oc1ccc(C)cc1)Oc1ccc(C)cc1,"[1.490947, -0.918833, -0.919557, -0.462256, 0.299984, -0.222461, -0.151523, 0.128922, -0.373942, -0.151523, -0.222461, -0.462256, 0.299984, -0.222461, -0.151523, 0.128922, -0.373942, -0.151523, -0.222461, 0.12952, 0.111953, 0.115345, 0.115345, 0.115345, 0.111953, 0.12952, 0.12952, 0.111953, 0.115345, 0.115345, 0.115345, 0.111953, 0.12952]"
CCO[C@]12C=C[C@](OCC)(CC1)[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-],"[-0.369668, 0.126764, -0.374709, 0.287517, -0.19063, -0.19063, 0.287517, -0.374709, 0.126764, -0.369668, -0.198041, -0.198041, -0.191491, 0.709573, -0.82373, -0.817445, -0.191491, 0.709573, -0.82373, -0.817445, 0.112669, 0.112669, 0.112669, 0.054783, 0.054783, 0.128387, 0.128387, 0.054783, 0.054783, 0.112669, 0.112669, 0.112669, 0.088645, 0.088645, 0.088645, 0.088645, 0.088609, 0.088609]"
Cn1cccc1C(=O)c1ccc(Br)s1,"[-0.234925, 0.081759, -0.0591, -0.20686, -0.19413, -0.049091, 0.426121, -0.563469, -0.111855, -0.095293, -0.154492, 0.016257, -0.040469, 0.092758, 0.12105, 0.12105, 0.12105, 0.137625, 0.137442, 0.142056, 0.154641, 0.157875]"
COc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(N)c1C#N,"[-0.126114, -0.200948, 0.442191, -0.501048, 0.276468, -0.034216, -0.097736, -0.205791, 0.188551, -0.095317, -0.225391, -0.225391, -0.205791, -0.097736, -0.222921, 0.352757, -0.545473, 0.347551, -0.596822, -0.273868, 0.360398, -0.537124, 0.113685, 0.113685, 0.113685, 0.11707, 0.118723, 0.105646, 0.105646, 0.105646, 0.105646, 0.105646, 0.105646, 0.118723, 0.11707, 0.388626, 0.388626]"
COc1cc2c(cc1OC)C1(O)CCCCC1C(=O)C2,"[-0.132135, -0.205038, 0.167533, -0.279045, 0.101575, -0.061971, -0.217131, 0.137355, -0.277666, -0.132135, 0.323541, -0.654189, -0.221849, -0.122829, -0.116844, -0.127423, -0.19526, 0.536558, -0.588281, -0.299487, 0.104304, 0.104304, 0.104304, 0.135427, 0.128832, 0.104304, 0.104304, 0.104304, 0.427784, 0.095857, 0.095857, 0.077865, 0.077865, 0.072899, 0.072899, 0.083431, 0.083431, 0.105605, 0.140571, 0.140571]"
CCn1c(N)nnc1SCC(=O)Nc1nccs1,"[-0.354939, 0.033479, -0.12162, 0.493628, -0.710027, -0.525824, -0.390257, 0.197758, -0.027721, -0.303868, 0.650366, -0.615243, -0.403276, 0.323689, -0.484891, 0.053147, -0.24441, 0.062958, 0.116108, 0.116108, 0.116108, 0.101363, 0.101363, 0.388902, 0.388902, 0.167134, 0.167134, 0.389973, 0.127001, 0.186951]"
CCN1c2cc3c(cc2NCC1(CC)CC)OCCO3,"[-0.359149, 0.031868, -0.238724, 0.092067, -0.307817, 0.120576, 0.12373, -0.320778, 0.136293, -0.431044, -0.046775, 0.189399, -0.153565, -0.322852, -0.153565, -0.322852, -0.289098, 0.021693, 0.021693, -0.287401, 0.110283, 0.110283, 0.110283, 0.067224, 0.067224, 0.137275, 0.150423, 0.31069, 0.072311, 0.072311, 0.074712, 0.074712, 0.104473, 0.104473, 0.104473, 0.074712, 0.074712, 0.104473, 0.104473, 0.104473, 0.090577, 0.090577, 0.090577, 0.090577]"
COc1cnc(-c2csc(Br)n2)s1,"[-0.139284, -0.159459, 0.156843, -0.112948, -0.39154, 0.124622, 0.179789, -0.246474, 0.16025, 0.160668, -0.022545, -0.421388, 0.007312, 0.117241, 0.117241, 0.117241, 0.147281, 0.205147]"
Cc1c(S(=O)(=O)N2CCCn3nccc32)cnn1C,"[-0.415883, 0.236256, -0.325406, 1.185399, -0.604109, -0.604109, -0.33668, -0.004069, -0.162103, -0.040636, 0.0965, -0.475202, 0.027538, -0.353314, 0.246635, 0.041336, -0.36573, 0.191788, -0.259696, 0.155073, 0.155073, 0.155073, 0.084029, 0.084029, 0.111374, 0.111374, 0.09478, 0.09478, 0.130861, 0.159903, 0.160272, 0.141622, 0.141622, 0.141622]"
O=S(=O)(c1cnc2cc(F)c(F)cc2c1[O-])N1CCCCCC1,"[-0.690523, 1.188273, -0.690523, -0.373279, 0.153034, -0.537946, 0.24462, -0.289345, 0.205822, -0.133956, 0.169496, -0.13632, -0.205559, -0.092579, 0.435481, -0.687961, -0.312533, 0.000573, -0.141316, -0.127884, -0.127884, -0.141316, 0.000573, 0.088242, 0.162224, 0.150718, 0.06973, 0.06973, 0.083481, 0.083481, 0.069256, 0.069256, 0.069256, 0.069256, 0.083481, 0.083481, 0.06973, 0.06973]"
Clc1ccc(CSC2=NC[NH+](C)CN2)cc1,"[-0.150645, 0.153819, -0.156176, -0.122842, 0.101555, -0.176721, -0.109147, 0.354965, -0.539936, 0.11049, -0.009368, -0.250652, 0.1045, -0.420832, -0.120861, -0.159486, 0.134771, 0.125049, 0.114985, 0.116225, 0.114062, 0.11248, 0.348966, 0.146072, 0.146093, 0.149853, 0.139174, 0.113837, 0.368481, 0.124859, 0.136432]"
CSc1[s+]sc2c1-c1cc(C)ccc1N(C(C)=O)C2(C)C,"[-0.36617, 0.048709, -0.007935, 0.230056, 0.2851, -0.014992, 0.034231, -0.013721, -0.181658, 0.169212, -0.376047, -0.131647, -0.146564, 0.135074, -0.260197, 0.642383, -0.49092, -0.641575, 0.310159, -0.430084, -0.430084, 0.166128, 0.166128, 0.166128, 0.111882, 0.124706, 0.124706, 0.124706, 0.125542, 0.141063, 0.166527, 0.166527, 0.166527, 0.147683, 0.147683, 0.147683, 0.147683, 0.147683, 0.147683]"
C[N@H+](CC=Cc1ccc(F)cc1)Cc1ccc([S@](C)=O)cc1,"[-0.240383, 0.032177, -0.04789, -0.13268, -0.127663, 0.072874, -0.110385, -0.231961, 0.294794, -0.170973, -0.22955, -0.108644, -0.105436, 0.073879, -0.132628, -0.106271, -0.049769, 0.636506, -0.471067, -0.734249, -0.09048, -0.132657, 0.130107, 0.157845, 0.136351, 0.323407, 0.126308, 0.126606, 0.12748, 0.119311, 0.115236, 0.149471, 0.144775, 0.12067, 0.141234, 0.138521, 0.14448, 0.130273, 0.177763, 0.172271, 0.17668, 0.11936, 0.134304]"
CC(C)(C)Nc1ccc(NC(=O)CCC[NH3+])nc1,"[-0.41828, 0.392762, -0.417305, -0.4091, -0.470731, 0.205182, -0.147639, -0.202882, 0.350349, -0.480092, 0.623651, -0.6801, -0.273735, -0.142691, 0.051307, -0.447536, -0.464716, -0.009392, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.11817, 0.320299, 0.123789, 0.142899, 0.374776, 0.126607, 0.126607, 0.088957, 0.088957, 0.092076, 0.092076, 0.398397, 0.398397, 0.398397, 0.10518]"
CN1CCN(C(=[NH2+])Cc2c(Cl)cccc2Cl)CC1,"[-0.236916, -0.213892, -0.046837, -0.066727, -0.107578, 0.452027, -0.614499, -0.299038, 0.001223, 0.112189, -0.107101, -0.165094, -0.049616, -0.168444, 0.100865, -0.086209, -0.055618, -0.057399, 0.098302, 0.098302, 0.098302, 0.082598, 0.082598, 0.111144, 0.111144, 0.398867, 0.398867, 0.164912, 0.164912, 0.140712, 0.129807, 0.140712, 0.111144, 0.111144, 0.082598, 0.082598]"
CS(=O)(=O)Nc1nccc(OC2CC2)c1C[NH3+],"[-0.569664, 1.31498, -0.64829, -0.64829, -0.603017, 0.365982, -0.480318, 0.14465, -0.276975, 0.271655, -0.233138, 0.159802, -0.266653, -0.266653, -0.154109, 0.046007, -0.426995, 0.215713, 0.215713, 0.215713, 0.382733, 0.102564, 0.154123, 0.088964, 0.131213, 0.131213, 0.131213, 0.131213, 0.109393, 0.109393, 0.383956, 0.383956, 0.383956]"
Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1,"[-0.236231, 0.107899, -0.060346, -0.210883, -0.175646, -0.090516, 0.573719, -0.614451, -0.269715, -0.067912, 0.423287, -0.521824, 0.076087, -0.194374, 0.000491, -0.114807, -0.120251, -0.066313, -0.206759, 0.226923, -0.210817, 0.118124, 0.133236, 0.117879, 0.143184, 0.139121, 0.137601, 0.134487, 0.131875, 0.187284, 0.127808, 0.114372, 0.116407, 0.151061]"
Nc1cccn(Cc2ccc3ccccc3n2)c1=O,"[-0.688038, 0.141799, -0.171746, -0.170713, -0.024918, -0.056516, -0.098951, 0.261477, -0.191233, -0.061841, 0.02612, -0.13466, -0.096738, -0.07477, -0.172007, 0.214819, -0.483947, 0.416477, -0.685952, 0.345211, 0.345211, 0.142551, 0.134364, 0.120604, 0.114948, 0.114948, 0.138317, 0.127662, 0.119498, 0.114698, 0.114964, 0.118361]"
OCc1ccc(-c2nccn2CC2CCc3ccccc3O2)o1,"[-0.62772, 0.062398, 0.187384, -0.243762, -0.205002, 0.121628, 0.203002, -0.557357, -0.026752, -0.109938, 0.024528, -0.103029, 0.185095, -0.198251, -0.147099, -0.017166, -0.137157, -0.143779, -0.09503, -0.22323, 0.2108, -0.285461, -0.206738, 0.435485, 0.083862, 0.083862, 0.169732, 0.165209, 0.128823, 0.136631, 0.109824, 0.109824, 0.060723, 0.103038, 0.103038, 0.091892, 0.091892, 0.112554, 0.104707, 0.109026, 0.132514]"
CC12C[NH+]3CC(C)(C[NH+](C1)C3c1cccs1)C2[NH3+],"[-0.399034, 0.11263, -0.136317, 0.002113, -0.136317, 0.11263, -0.399034, -0.136317, 0.002113, -0.136317, 0.151037, -0.11083, -0.130582, -0.106584, -0.168523, 0.118356, 0.04208, -0.467617, 0.141086, 0.141086, 0.141086, 0.156426, 0.156426, 0.364683, 0.156426, 0.156426, 0.141086, 0.141086, 0.141086, 0.156426, 0.156426, 0.364683, 0.156426, 0.156426, 0.151381, 0.145353, 0.141521, 0.177967, 0.136031, 0.402321, 0.402321, 0.402321]"
NC1=NCC=C1Cc1ccc(Br)cc1,"[-0.683453, 0.432484, -0.69782, 0.015405, -0.151504, -0.012952, -0.19042, 0.108873, -0.131769, -0.142478, 0.107243, -0.158711, -0.142547, -0.133363, 0.367992, 0.367992, 0.099221, 0.099221, 0.128583, 0.107689, 0.107689, 0.121527, 0.129786, 0.129786, 0.121527]"
Cc1ccc(S(=O)(=O)N2COCC2(C)C)cc1,"[-0.387908, 0.199707, -0.152283, -0.066042, -0.139141, 1.173909, -0.651661, -0.651661, -0.394475, 0.163995, -0.346491, -0.002223, 0.316601, -0.420629, -0.420629, -0.066042, -0.152283, 0.129805, 0.129805, 0.129805, 0.132673, 0.131929, 0.08039, 0.08039, 0.083749, 0.083749, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.12506, 0.131929, 0.132673]"
CCn1cc(C)c(C(=O)[O-])c1CC(=O)N1CCC(c2ccccc2)C1,"[-0.353271, 0.024024, 0.005875, -0.213107, 0.048982, -0.341005, -0.309297, 0.739189, -0.837575, -0.829699, 0.114072, -0.318627, 0.537264, -0.653757, -0.153026, -0.016809, -0.172846, -0.01663, 0.073162, -0.160169, -0.09596, -0.118064, -0.09596, -0.160169, -0.05215, 0.109775, 0.109775, 0.109775, 0.085381, 0.085381, 0.136123, 0.11308, 0.11308, 0.11308, 0.135611, 0.135611, 0.077286, 0.077286, 0.091671, 0.091671, 0.077563, 0.111177, 0.105707, 0.106451, 0.105707, 0.111177, 0.076591, 0.076591]"
Cc1c(C(C)O)cnn1-c1nc2ccccc2s1,"[-0.397601, 0.166853, -0.125011, 0.300895, -0.414481, -0.654343, 0.019273, -0.391125, 0.079569, 0.269258, -0.49284, 0.198886, -0.158841, -0.091648, -0.096868, -0.125754, -0.015594, 0.011246, 0.145958, 0.145958, 0.145958, 0.034181, 0.122535, 0.122535, 0.122535, 0.450883, 0.139887, 0.130905, 0.112154, 0.113784, 0.130855]"
Nc1nc2ccccc2nc1NCC1CCCC[NH2+]1,"[-0.65568, 0.369492, -0.550868, 0.166902, -0.184617, -0.104197, -0.109807, -0.1767, 0.151206, -0.481091, 0.287316, -0.362222, -0.036966, 0.117879, -0.187294, -0.127973, -0.156146, 0.001265, -0.22637, 0.369451, 0.377896, 0.113897, 0.107827, 0.107514, 0.114036, 0.332693, 0.084729, 0.07908, 0.105807, 0.095543, 0.096535, 0.076242, 0.081917, 0.095624, 0.088094, 0.09873, 0.099838, 0.355841, 0.384578]"
Clc1nc(C(=O)NCC([N+](C)(C)C)(C)C)c(N)nc1N,"[-0.128964, 0.108124, -0.305011, -0.105537, 0.512748, -0.634827, -0.389588, -0.068503, 0.260883, 0.211687, -0.274486, -0.280312, -0.287209, -0.427199, -0.428172, 0.438333, -0.633609, -0.574135, 0.409239, -0.631228, 0.322861, 0.095882, 0.107633, 0.153402, 0.147689, 0.153627, 0.151694, 0.15436, 0.154526, 0.157144, 0.15219, 0.155575, 0.123817, 0.140258, 0.142332, 0.137171, 0.134485, 0.148823, 0.344352, 0.37765, 0.391189, 0.381105]"
S=C1N(/N=C/c2ccc(N(CC)CC)cc2)CC(=O)N1,"[-0.664547, 0.373046, 0.082139, -0.281355, 0.047701, -0.002657, -0.099276, -0.218109, 0.211849, -0.152065, 0.024129, -0.35548, 0.024129, -0.35548, -0.218109, -0.099276, -0.240129, 0.628508, -0.59373, -0.420123, 0.117324, 0.10568, 0.121283, 0.071979, 0.071979, 0.110445, 0.110445, 0.110445, 0.071979, 0.071979, 0.110445, 0.110445, 0.110445, 0.121283, 0.10568, 0.189848, 0.189848, 0.407301]"
Clc1ccc(C(n2cncc2)(n2cncc2)C)cc1,"[-0.14641, 0.160675, -0.155418, -0.093557, -0.021257, 0.316904, -0.074732, 0.1298, -0.520889, -0.028522, -0.09949, -0.074732, 0.1298, -0.520889, -0.028522, -0.09949, -0.450242, -0.093557, -0.155418, 0.142405, 0.122907, 0.143565, 0.130881, 0.141026, 0.143565, 0.130881, 0.141026, 0.154792, 0.154792, 0.154792, 0.122907, 0.142405]"
c1csc(-c2nnc3sc(C4COc5ccccc5O4)nn23)c1,"[-0.11477, -0.172079, 0.092306, -0.077685, 0.244456, -0.341315, -0.358751, 0.189289, 0.096411, 0.132825, 0.119206, -0.010911, -0.248143, 0.139681, -0.198408, -0.111068, -0.111533, -0.192819, 0.1484, -0.253268, -0.219994, 0.068719, -0.11828, 0.140702, 0.172649, 0.131648, 0.108194, 0.108194, 0.139736, 0.110887, 0.110887, 0.138143, 0.136693]"
O=C1C=CC2(Oc3c4c(cccc4ccc3)O2)C2C(O)C=CC(O)C12,"[-0.49882, 0.495095, -0.195792, -0.113435, 0.410969, -0.292805, 0.241588, -0.159836, 0.246626, -0.223833, -0.067501, -0.181041, 0.1087, -0.173401, -0.065337, -0.220343, -0.29138, -0.174509, 0.248847, -0.638106, -0.156634, -0.157043, 0.253576, -0.648673, -0.190912, 0.150384, 0.155599, 0.146672, 0.114076, 0.119025, 0.119083, 0.111828, 0.149236, 0.118412, 0.048179, 0.386848, 0.122055, 0.121971, 0.04791, 0.398195, 0.134527]"
CNc1ncc(C(=O)N2CCC(O)(COC)C(C)(C)C2)cn1,"[-0.166191, -0.338739, 0.538145, -0.526561, 0.156693, -0.19846, 0.507464, -0.698366, -0.129403, -0.019664, -0.24819, 0.26809, -0.608042, -0.043031, -0.265476, -0.132301, 0.134431, -0.363555, -0.381699, -0.071501, 0.157274, -0.503979, 0.102631, 0.102631, 0.102631, 0.362703, 0.111398, 0.078799, 0.078799, 0.106131, 0.106131, 0.404742, 0.069635, 0.069635, 0.092813, 0.092813, 0.092813, 0.112246, 0.112246, 0.112246, 0.112246, 0.112246, 0.112246, 0.086939, 0.086939, 0.111398]"
P([O-])([O-])(=O)C/C=C/c1cc(NCC([O-])=O)ccc1,"[1.358078, -0.979291, -0.969029, -0.980609, -0.397946, 0.056617, -0.255532, 0.156572, -0.289314, 0.250008, -0.381576, -0.105074, 0.652841, -0.712181, -0.754164, -0.27411, -0.096199, -0.205739, 0.067919, 0.068147, 0.078069, 0.071091, 0.092957, 0.245399, 0.042507, 0.044745, 0.067966, 0.053485, 0.094361]"
CC1CCCC(C)[NH+]1CCCC(O)(c1ccccc1)c1ccccn1,"[-0.403496, 0.171844, -0.191386, -0.123869, -0.191386, 0.171844, -0.403496, -0.085788, -0.040252, -0.14856, -0.211827, 0.257766, -0.597353, 0.029579, -0.131285, -0.094949, -0.110964, -0.094949, -0.131285, 0.180898, -0.171789, -0.029651, -0.157778, 0.092394, -0.408868, 0.13116, 0.13116, 0.13116, 0.080429, 0.097528, 0.097528, 0.080906, 0.080906, 0.097528, 0.097528, 0.080429, 0.13116, 0.13116, 0.13116, 0.326054, 0.113849, 0.113849, 0.085269, 0.085269, 0.094086, 0.094086, 0.433113, 0.102801, 0.105301, 0.105102, 0.105301, 0.102801, 0.122416, 0.119032, 0.125601, 0.090936]"
CC1(C(=O)[O-])C[NH2+]CCN1C(=O)OCc1ccccc1,"[-0.410839, 0.124811, 0.671905, -0.790222, -0.811309, -0.072202, -0.171147, -0.02566, -0.050209, -0.273156, 0.687255, -0.64453, -0.301629, 0.033072, 0.062965, -0.144842, -0.095429, -0.100759, -0.095429, -0.144842, 0.131076, 0.131076, 0.131076, 0.125413, 0.125413, 0.365412, 0.365412, 0.120746, 0.120746, 0.10573, 0.10573, 0.084709, 0.084709, 0.116242, 0.107385, 0.107691, 0.107385, 0.116242]"
Cn1c(Nc2nc3ccccc3o2)nc(=O)c2ccccc12,"[-0.232477, -0.093995, 0.539193, -0.446108, 0.577681, -0.583477, 0.147374, -0.158429, -0.111698, -0.097606, -0.193823, 0.17622, -0.247449, -0.640887, 0.588719, -0.683005, -0.141685, -0.069475, -0.109038, -0.048093, -0.186395, 0.187867, 0.142031, 0.142031, 0.142031, 0.402413, 0.131764, 0.11198, 0.113775, 0.145297, 0.114572, 0.120469, 0.123831, 0.136391]"
CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(Cl)s1,"[-0.430283, 0.398212, -0.430283, -0.430283, -0.270847, -0.07073, 0.218289, -0.62327, -0.046159, -0.202883, 0.073049, -0.082178, -0.025915, -0.033773, 0.079032, 0.136914, 0.136914, 0.136914, 0.136914, 0.136914, 0.136914, 0.136914, 0.136914, 0.136914, 0.341432, 0.341432, 0.126005, 0.126005, 0.086242, 0.446731, 0.177947]"
[NH3+]Cc1ccc(-c2c(F)ccc3cnccc23)cc1,"[-0.440754, 0.004467, 0.054199, -0.137223, -0.131429, 0.079547, -0.117724, 0.266919, -0.148943, -0.211243, -0.09561, 0.005956, 0.090357, -0.435063, 0.090655, -0.183271, 0.081245, -0.131429, -0.137223, 0.39692, 0.39692, 0.39692, 0.108064, 0.108064, 0.123346, 0.119445, 0.157745, 0.130151, 0.097589, 0.095766, 0.122843, 0.119445, 0.123346]"
CC(O)c1cc2cc3c(cc2n(C)c1=O)OCCCO3,"[-0.411591, 0.300306, -0.660923, -0.149113, -0.103712, -0.001268, -0.215461, 0.128027, 0.206867, -0.320246, 0.159903, -0.063003, -0.218175, 0.472734, -0.682964, -0.253165, 0.073122, -0.21062, 0.072434, -0.304887, 0.122246, 0.122246, 0.122246, 0.047386, 0.43116, 0.151906, 0.153807, 0.148887, 0.124015, 0.124015, 0.124015, 0.075044, 0.075044, 0.104816, 0.104816, 0.075044, 0.075044]"
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,"[-0.619237, 0.603883, -0.297943, 0.165314, -0.154571, 0.002949, 0.005019, -0.358793, 0.157447, -0.599572, 0.179751, -0.596044, -0.136888, -0.02482, -0.237525, -0.205401, 0.071853, -0.404975, 0.280992, -0.419091, 0.062041, 0.108141, 0.112541, 0.122565, 0.116072, 0.047749, 0.448848, 0.049014, 0.404481, 0.105086, 0.154093, 0.150182, 0.101653, 0.109379, 0.10322, 0.135474, 0.12587, 0.131243]"
CN(C(=O)CCNC(=O)OCC(F)(F)F)c1nc2ccccc2o1,"[-0.229624, -0.158358, 0.592196, -0.594918, -0.317816, 0.063363, -0.466924, 0.727354, -0.678243, -0.303278, -0.155305, 0.762212, -0.254999, -0.257547, -0.252592, 0.5144, -0.575432, 0.143751, -0.158813, -0.110905, -0.098725, -0.196724, 0.175756, -0.234947, 0.133466, 0.133466, 0.133466, 0.148175, 0.148175, 0.082037, 0.082037, 0.386567, 0.157347, 0.157347, 0.129915, 0.111773, 0.113863, 0.148483]"
Cc1ccc(-n2nnc(C(=O)n3nc(C)cc3C)c2-n2cccc2)cc1,"[-0.380654, 0.173871, -0.140099, -0.150562, 0.112332, 0.058915, -0.141082, -0.23128, -0.095188, 0.531548, -0.545777, -0.005656, -0.458103, 0.319431, -0.393138, -0.347418, 0.24123, -0.402501, 0.191965, -0.013974, -0.079935, -0.177885, -0.177885, -0.079935, -0.150562, -0.140099, 0.124276, 0.124276, 0.124276, 0.125173, 0.139426, 0.139281, 0.139281, 0.139281, 0.180122, 0.142609, 0.142609, 0.142609, 0.135438, 0.141877, 0.141877, 0.135438, 0.139426, 0.125173]"
c1ccc(-n2cncn2)c(Cn2cc(C3CCC[NH2+]C3)nn2)c1,"[-0.082742, -0.075356, -0.155212, 0.086322, 0.115654, 0.118948, -0.509935, 0.166621, -0.354275, 0.01832, -0.105448, 0.184021, -0.152777, 0.140699, -0.034142, -0.154712, -0.155454, 0.007575, -0.197266, -0.023831, -0.360206, -0.224817, -0.129158, 0.118979, 0.121242, 0.139417, 0.174707, 0.149617, 0.131174, 0.131174, 0.182371, 0.094109, 0.085068, 0.085068, 0.095157, 0.095157, 0.102327, 0.102327, 0.366383, 0.366383, 0.104857, 0.104857, 0.1268]"
CN(C)c1nc(CNc2c(F)cccc2N2CCCC2)ns1,"[-0.212625, 0.007637, -0.229639, 0.276316, -0.572478, 0.414336, -0.062739, -0.428799, 0.025282, 0.212641, -0.148353, -0.236381, -0.073671, -0.189653, 0.107826, -0.219584, -0.017597, -0.144618, -0.143045, -0.017111, -0.529268, 0.090072, 0.122209, 0.122209, 0.122209, 0.122209, 0.122209, 0.122209, 0.095648, 0.095648, 0.241992, 0.142824, 0.111174, 0.119144, 0.064222, 0.064222, 0.073718, 0.073718, 0.073718, 0.073718, 0.064222, 0.064222]"
O=C1O[C@H]2[C@H](C=C3[C@@](C)(C2)C[C@@H](O)C[C@@H]3C)[C@@H]1C,"[-0.636747, 0.633921, -0.342075, 0.182995, -0.043227, -0.189243, 0.014588, 0.172126, -0.386355, -0.247219, -0.25385, 0.278043, -0.679519, -0.242639, 0.061486, -0.357764, -0.084276, -0.34236, 0.072579, 0.085627, 0.10077, 0.114106, 0.114106, 0.114106, 0.09764, 0.09764, 0.091761, 0.091761, 0.026032, 0.437724, 0.089885, 0.089885, 0.053627, 0.104688, 0.104688, 0.104688, 0.115155, 0.118549, 0.118549, 0.118549]"
Nc1cccc2ccnc(NC(CC(=O)[O-])C(=O)[O-])c12,"[-0.753697, 0.285285, -0.220173, -0.067492, -0.183132, 0.119572, -0.235072, 0.0807, -0.487358, 0.38696, -0.426558, 0.047846, -0.318937, 0.745663, -0.871814, -0.812804, 0.687082, -0.790788, -0.814883, -0.157281, 0.324214, 0.324214, 0.116434, 0.112084, 0.114489, 0.125383, 0.087677, 0.293893, 0.049104, 0.119695, 0.119695]"
Cc1ccc(S(=O)(=O)NC(C[NH3+])C(=O)[O-])cc1,"[-0.384047, 0.193288, -0.152216, -0.067776, -0.141287, 1.226583, -0.664657, -0.664657, -0.575408, 0.024592, 0.010788, -0.435035, 0.648677, -0.755869, -0.797321, -0.067776, -0.152216, 0.12842, 0.12842, 0.12842, 0.13029, 0.128582, 0.362157, 0.079893, 0.11763, 0.11763, 0.39134, 0.39134, 0.39134, 0.128582, 0.13029]"
CCC1CCCCN1C1=Nc2cc(N)ccc2OC1,"[-0.322954, -0.140684, 0.116074, -0.175366, -0.119906, -0.146626, -0.00927, -0.143614, 0.336596, -0.590811, 0.147147, -0.321605, 0.286374, -0.733586, -0.249043, -0.195659, 0.124405, -0.268423, -0.031773, 0.103159, 0.103159, 0.103159, 0.080438, 0.080438, 0.057521, 0.087623, 0.087623, 0.072721, 0.072721, 0.083596, 0.083596, 0.07084, 0.07084, 0.134197, 0.345783, 0.345783, 0.122845, 0.129704, 0.101489, 0.101489]"
NC(=O)c1coc2c1C(=O)c1ccc3ccccc3c1CC2,"[-0.687253, 0.652928, -0.717881, -0.141689, 0.009794, -0.148969, 0.254406, -0.208759, 0.479847, -0.549156, -0.094567, -0.119802, -0.141579, 0.071381, -0.145242, -0.092584, -0.095586, -0.142532, 0.016242, 0.053614, -0.164305, -0.201654, 0.395427, 0.395427, 0.16777, 0.117662, 0.122128, 0.115929, 0.111664, 0.112463, 0.115355, 0.105119, 0.105119, 0.124642, 0.124642]"
CC(=O)c1cc2c(N(C)C)nc3ccccc3c2oc1=O,"[-0.476676, 0.578728, -0.579338, -0.245066, 0.050408, -0.163056, 0.339733, -0.123014, -0.222478, -0.222478, -0.486437, 0.239623, -0.179601, -0.048647, -0.106166, -0.091729, -0.092197, 0.290957, -0.228688, 0.604956, -0.570522, 0.156499, 0.156499, 0.156499, 0.127628, 0.108248, 0.108248, 0.108248, 0.108248, 0.108248, 0.108248, 0.127056, 0.118538, 0.118916, 0.120562]"
CC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,"[-0.477974, 0.511988, -0.48581, 0.148693, -0.284847, 0.05865, 0.165734, -0.188212, -0.064098, -0.175162, 0.183921, -0.375848, -0.239156, 0.368082, -0.570148, 0.166706, -0.168789, -0.099947, -0.106472, -0.164503, 0.10338, -0.117765, 0.155746, 0.176777, 0.163043, 0.111374, 0.113809, 0.116184, 0.123761, 0.121273, 0.123693, 0.127677, 0.129952, 0.111639, 0.112824, 0.123825]"
c1ccc(-c2cc(=[N+]3CCOCC3)c3ccccc3o2)cc1,"[-0.084782, -0.091525, -0.116406, -0.004718, 0.297359, -0.344249, 0.261376, 0.016691, -0.099107, 0.048612, -0.350761, 0.048612, -0.099107, -0.092533, -0.093961, -0.103835, -0.039543, -0.200318, 0.251279, -0.17298, -0.116406, -0.091525, 0.115188, 0.116986, 0.125354, 0.190926, 0.128387, 0.128387, 0.081613, 0.081613, 0.081613, 0.081613, 0.128387, 0.128387, 0.140478, 0.122816, 0.126416, 0.15732, 0.125354, 0.116986]"
COc1nc(OC)nc(Oc2cccc(Cl)c2C(OC)OC)n1,"[-0.129616, -0.219162, 0.650701, -0.599941, 0.650701, -0.219162, -0.129616, -0.658929, 0.659998, -0.26277, 0.235352, -0.20077, -0.038523, -0.171387, 0.144326, -0.115326, -0.161846, 0.339343, -0.320952, -0.121264, -0.320952, -0.121264, -0.658929, 0.120494, 0.120494, 0.120494, 0.120494, 0.120494, 0.120494, 0.153754, 0.128373, 0.138243, 0.041863, 0.097465, 0.097465, 0.097465, 0.097465, 0.097465, 0.097465]"
[O-]C(=O)c1c(O)c(CCC)c(OCCc2c(O)c(O)ccc2)cc1,"[-0.813108, 0.692959, -0.766964, -0.253663, 0.296475, -0.550223, -0.145345, -0.134952, -0.066678, -0.327454, 0.237355, -0.229891, 0.07359, -0.192673, -4.2e-05, 0.126773, -0.515409, 0.212837, -0.540432, -0.235045, -0.114905, -0.190018, -0.286432, -0.056355, 0.389821, 0.079128, 0.072799, 0.067107, 0.060679, 0.09949, 0.099344, 0.095765, 0.070459, 0.071962, 0.109147, 0.100673, 0.441675, 0.441886, 0.130005, 0.107719, 0.108335, 0.123577, 0.110026]"
COCC(NC(=O)c1cccn1Cc1ccccc1)C(N)=O,"[-0.136947, -0.268425, 0.01597, 0.007063, -0.414413, 0.527353, -0.653508, -0.061369, -0.200248, -0.218991, -0.068461, 0.057042, -0.073145, 0.07017, -0.142725, -0.096155, -0.100789, -0.096155, -0.142725, 0.615141, -0.693189, -0.690547, 0.096639, 0.096639, 0.096639, 0.074931, 0.074931, 0.09944, 0.322414, 0.143471, 0.135664, 0.121447, 0.09398, 0.09398, 0.113961, 0.108543, 0.107855, 0.108543, 0.113961, 0.381007, 0.381007]"
CCOc1ccc(NC2=NC(C)(C)N=C(N)N2)cc1,"[-0.368717, 0.124415, -0.29714, 0.24434, -0.212937, -0.175031, 0.201329, -0.460315, 0.548436, -0.633924, 0.522354, -0.424953, -0.417837, -0.759575, 0.622706, -0.7581, -0.512816, -0.173827, -0.235237, 0.116722, 0.116722, 0.116722, 0.062328, 0.062328, 0.128458, 0.127077, 0.351492, 0.117455, 0.117455, 0.117455, 0.117455, 0.117455, 0.117455, 0.374758, 0.374758, 0.375198, 0.127077, 0.128458]"
O=C(N)Cc1c2c(O)cccc2n(Cc2ccccc2)c1C,"[-0.661456, 0.662046, -0.682859, -0.290516, -0.07716, -0.174258, 0.305085, -0.580752, -0.294282, -0.091372, -0.241607, 0.123605, -0.073857, -0.068344, 0.079178, -0.150703, -0.092533, -0.111035, -0.092533, -0.150703, 0.148071, -0.386137, 0.392505, 0.392505, 0.131582, 0.131582, 0.363385, 0.126877, 0.107127, 0.120552, 0.103528, 0.103528, 0.107158, 0.106174, 0.106387, 0.106174, 0.107158, 0.131967, 0.131967, 0.131967]"
COc1cc(C(C)NC(=O)c2c(C)noc2C)cc(OC)c1OC,"[-0.128166, -0.220622, 0.188461, -0.295944, 0.071136, 0.180764, -0.377852, -0.434626, 0.621413, -0.70604, -0.301175, 0.288984, -0.386887, -0.349698, -0.082517, 0.308854, -0.42151, -0.295944, 0.188461, -0.220622, -0.128166, 0.004102, -0.231249, -0.134046, 0.101102, 0.101102, 0.101102, 0.133429, 0.050571, 0.124713, 0.124713, 0.124713, 0.36034, 0.141112, 0.141112, 0.141112, 0.158277, 0.158277, 0.158277, 0.133429, 0.101102, 0.101102, 0.101102, 0.102067, 0.102067, 0.102067]"
Cc1nc2ccc(Br)cn2c1C(C)[NH3+],"[-0.390013, 0.2464, -0.618501, 0.305328, -0.167502, -0.117628, 0.060698, -0.103691, -0.059908, 0.017257, -0.086283, 0.226344, -0.411607, -0.476079, 0.137032, 0.137032, 0.137032, 0.159605, 0.14385, 0.153285, 0.116946, 0.136896, 0.136896, 0.136896, 0.393238, 0.393238, 0.393238]"
O=c1n(C)c2ncc3c(c2c(=O)n1C)C(=O)C1=C(C3=O)C2CC1CC2,"[-0.609308, 0.599976, -0.123805, -0.212025, 0.34571, -0.390295, 0.149746, -0.127285, 0.037301, -0.183482, 0.523338, -0.557819, -0.173064, -0.207065, 0.421995, -0.46119, -0.044815, -0.040225, 0.430009, -0.500756, -0.002318, -0.188491, 0.000664, -0.15854, -0.160008, 0.135688, 0.124973, 0.123908, 0.122804, 0.130369, 0.131718, 0.128652, 0.087713, 0.095803, 0.107022, 0.088682, 0.093813, 0.083054, 0.084012, 0.093541]"
C=C[C@H](C)c1c(C(=O)OC)c2n(c(=O)c1O)CCC2,"[-0.354117, -0.053379, 0.054483, -0.356829, 0.007779, -0.257962, 0.629238, -0.597718, -0.240207, -0.12972, 0.18826, -0.070103, 0.402264, -0.673723, 0.096419, -0.455822, -0.013496, -0.125136, -0.186613, 0.137938, 0.13432, 0.09401, 0.066996, 0.10962, 0.111454, 0.109428, 0.121646, 0.114546, 0.110826, 0.431533, 0.090932, 0.091304, 0.093519, 0.094257, 0.114762, 0.109291]"
CC(C)C(C(=O)N1CC[NH2+]CC1)c1ccc(Cl)s1,"[-0.366418, 0.122218, -0.366418, -0.169791, 0.504915, -0.599664, -0.179193, -0.064806, -0.029333, -0.184879, -0.029333, -0.064806, 0.036463, -0.159328, -0.198134, 0.038511, -0.086614, 0.024159, 0.108707, 0.108707, 0.108707, 0.049744, 0.108707, 0.108707, 0.108707, 0.120579, 0.110613, 0.110613, 0.119636, 0.119636, 0.371207, 0.371207, 0.119636, 0.119636, 0.110613, 0.110613, 0.136232, 0.150246]"
ClCCN(N=O)C(=O)N(CC(=O)NCCCl)C,"[-0.176076, -0.059472, -0.06894, -0.04865, 0.119887, -0.354137, 0.548745, -0.637993, -0.110176, -0.174468, 0.573806, -0.65349, -0.407798, 0.021313, -0.064604, -0.215367, -0.233193, 0.142863, 0.121346, 0.126471, 0.124786, 0.14102, 0.14861, 0.37244, 0.079385, 0.088246, 0.124616, 0.115422, 0.101519, 0.112892, 0.140999]"
S=P1(SCC)N=C(N2CCOCC2)C(C#N)=C2N1CCC2,"[-0.577224, 0.803324, -0.20901, -0.053608, -0.314952, -0.615554, 0.408883, -0.165559, -0.062979, 0.045983, -0.320467, 0.045983, -0.062979, -0.281904, 0.315666, -0.520302, 0.309608, -0.249253, 0.009036, -0.121112, -0.199517, 0.100302, 0.100302, 0.117492, 0.117492, 0.117492, 0.090328, 0.090328, 0.070595, 0.070595, 0.070595, 0.070595, 0.090328, 0.090328, 0.086261, 0.086261, 0.096092, 0.096092, 0.127232, 0.127232]"
Cn1cc(S(=O)(=O)NC(c2ccccc2)C2CC2)c(=O)n(C)c1=O,"[-0.224833, -0.037426, 0.13136, -0.369512, 1.247494, -0.648362, -0.653372, -0.573137, 0.132116, 0.04254, -0.143793, -0.087446, -0.104395, -0.092399, -0.137528, -0.053467, -0.232794, -0.230473, 0.548619, -0.592898, -0.160097, -0.20756, 0.59356, -0.608848, 0.133022, 0.133022, 0.133022, 0.14429, 0.3692, 0.066896, 0.115292, 0.105951, 0.106847, 0.105951, 0.115292, 0.092087, 0.111428, 0.111428, 0.111428, 0.111428, 0.132024, 0.132024, 0.132024]"
CC(C)(C)[NH2+]CC1(O)C2C[NH+]3CC[NH+](C2)CC1(c1ccccc1)C3,"[-0.428422, 0.393856, -0.428633, -0.427645, -0.257108, -0.118067, 0.236369, -0.54558, -0.094048, -0.084519, 0.056279, -0.08528, -0.079226, 0.016819, -0.091907, -0.127428, -0.005067, 0.049998, -0.151351, -0.080032, -0.097161, -0.076318, -0.172225, -0.117541, 0.141154, 0.119009, 0.144907, 0.144968, 0.134761, 0.137415, 0.135646, 0.135705, 0.135335, 0.33351, 0.355418, 0.136807, 0.084903, 0.395369, 0.156705, 0.134176, 0.118582, 0.347823, 0.127113, 0.152331, 0.134722, 0.152334, 0.356613, 0.145076, 0.150425, 0.154862, 0.144998, 0.138958, 0.111063, 0.111057, 0.111769, 0.142462, 0.154728, 0.133535]"
COC(C)c1noc(C[NH+](C)C2(C(N)=O)CCCC2)n1,"[-0.120353, -0.311952, 0.178097, -0.402861, 0.289788, -0.274081, -0.077424, 0.42027, -0.156721, 0.00215, -0.24974, 0.10463, 0.574245, -0.657771, -0.661514, -0.214402, -0.116343, -0.116343, -0.214402, -0.480917, 0.095061, 0.095061, 0.095061, 0.086752, 0.132161, 0.132161, 0.132161, 0.179634, 0.179634, 0.328683, 0.147429, 0.147429, 0.147429, 0.391968, 0.391968, 0.119996, 0.119996, 0.080767, 0.080767, 0.080767, 0.080767, 0.119996, 0.119996]"
CC[NH+](CC)CCCn1nc(N)c2cc(N)cc(N)c12,"[-0.361139, 0.00762, -0.02155, 0.00762, -0.361139, -0.040744, -0.202997, -0.030548, 0.025042, -0.557111, 0.369568, -0.704076, -0.073875, -0.312198, 0.301116, -0.739842, -0.359858, 0.253491, -0.686971, -0.037883, 0.124963, 0.124963, 0.124963, 0.107285, 0.107285, 0.326257, 0.107285, 0.107285, 0.124963, 0.124963, 0.124963, 0.116791, 0.116791, 0.106245, 0.106245, 0.087687, 0.087687, 0.365227, 0.365227, 0.132319, 0.353377, 0.353377, 0.14221, 0.34356, 0.34356]"
CC(C)Nc1ncccc1C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.389363, 0.261682, -0.389363, -0.395071, 0.401433, -0.478701, 0.146869, -0.210062, -0.03357, -0.23195, 0.581472, -0.605988, -0.471985, 0.463475, -0.61981, 0.182932, -0.237797, 0.14547, -0.15753, -0.169888, -0.154332, 0.073413, -0.05363, -0.220238, 0.11442, 0.11442, 0.11442, 0.037584, 0.11442, 0.11442, 0.11442, 0.29575, 0.090771, 0.124248, 0.144288, 0.367458, 0.153607, 0.133119, 0.134339, 0.131615, 0.131615, 0.131615]"
Cc1cc(C)c2c(C(N)=[NH2+])c3c(nc2c1)CC[N@@H+](C)C3,"[-0.37364, 0.193555, -0.216285, 0.142378, -0.393786, -0.059273, -0.05238, 0.564594, -0.610067, -0.596782, -0.027232, 0.255429, -0.463037, 0.223815, -0.253712, -0.227791, -0.034724, 0.04147, -0.243956, -0.091606, 0.125095, 0.125095, 0.125095, 0.120888, 0.123318, 0.123318, 0.123318, 0.417428, 0.417428, 0.410301, 0.410301, 0.125288, 0.129107, 0.129107, 0.126242, 0.126242, 0.343721, 0.147284, 0.147284, 0.147284, 0.139943, 0.139943]"
CC(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.408285, 0.218598, 0.020647, -0.12761, -0.320644, 0.122573, -0.134851, -0.102632, -0.068958, -0.167103, 0.082464, 0.020647, -0.12761, -0.320644, 0.122573, -0.134851, -0.102632, -0.068958, -0.167103, 0.082464, 0.149846, 0.149846, 0.149846, 0.127956, 0.137195, 0.119177, 0.12018, 0.12566, 0.137195, 0.119177, 0.12018, 0.12566]"
[O-]C(=O)C1=CNC2=C(C=Nc3ccccc3)[C@H](C)CCN2C1=O,"[-0.817444, 0.742722, -0.81912, -0.317628, 0.1256, -0.27181, 0.299616, -0.219838, 0.12728, -0.414594, 0.216128, -0.196216, -0.087635, -0.13036, -0.091204, -0.189844, 0.073873, -0.367294, -0.188425, -0.007573, -0.163589, 0.528461, -0.654786, 0.158846, 0.280821, 0.084566, 0.116828, 0.105637, 0.10388, 0.103404, 0.119144, 0.049746, 0.111141, 0.107378, 0.105378, 0.100281, 0.092061, 0.088826, 0.095743]"
CC(C)(C#CC#CC(C)(C)OCCC#N)OCCC#N,"[-0.434191, 0.423345, -0.434191, -0.120525, -0.054562, -0.054562, -0.120525, 0.423345, -0.434191, -0.434191, -0.375588, 0.08829, -0.221948, 0.399495, -0.559808, -0.375588, 0.08829, -0.221948, 0.399495, -0.559808, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.137309, 0.070731, 0.070731, 0.162184, 0.162184, 0.070731, 0.070731, 0.162184, 0.162184]"
O=C1NC(c2ccccc2F)Nc2sc3c(c21)CCCC3,"[-0.714599, 0.580853, -0.489245, 0.306335, -0.120004, -0.10968, -0.122684, -0.062723, -0.231856, 0.265838, -0.148585, -0.389053, 0.203809, -0.033319, -0.058986, 0.046807, -0.296129, -0.140553, -0.119872, -0.115905, -0.141222, 0.368318, 0.063898, 0.118087, 0.111287, 0.111081, 0.145168, 0.367941, 0.078624, 0.078624, 0.070371, 0.070371, 0.07243, 0.07243, 0.081071, 0.081071]"
Cn1nc(C[NH+]2CCC3(CC2)C(O)CC3O)c2c(Cl)cccc12,"[-0.252143, 0.164539, -0.352976, 0.143262, -0.110691, 0.005549, -0.027661, -0.198541, -0.00219, -0.198107, -0.025846, 0.230265, -0.637212, -0.314172, 0.23079, -0.633762, -0.141885, 0.139446, -0.105007, -0.194476, -0.059647, -0.186882, 0.106133, 0.126744, 0.142119, 0.123119, 0.135547, 0.130936, 0.337525, 0.119293, 0.111335, 0.090632, 0.11567, 0.091335, 0.113528, 0.096569, 0.115367, 0.048209, 0.429288, 0.112443, 0.112967, 0.048063, 0.43006, 0.134563, 0.121603, 0.1343]"
Cn1nc(-c2ccccc2)c(C[NH2+]C2CCC([NH+](C)C)C2)c1Cl,"[-0.256903, 0.192251, -0.415481, 0.115819, 0.040076, -0.134219, -0.083786, -0.088679, -0.083786, -0.134219, -0.158782, -0.01063, -0.219898, 0.163712, -0.188467, -0.196392, 0.123579, 0.042191, -0.250209, -0.250209, -0.274641, 0.101304, -0.039649, 0.137954, 0.137954, 0.137954, 0.122943, 0.115225, 0.113214, 0.115225, 0.122943, 0.134088, 0.134088, 0.334859, 0.334859, 0.106217, 0.103819, 0.103819, 0.086164, 0.086164, 0.110979, 0.291424, 0.149961, 0.149961, 0.149961, 0.149961, 0.149961, 0.149961, 0.138678, 0.138678]"
S(=O)(=O)(c1nnnn1C1CCCCC1)Cc1ccc(C#N)cc1,"[1.113139, -0.589028, -0.589028, 0.046481, -0.279018, -0.10847, -0.107857, 0.118585, 0.096022, -0.175649, -0.114056, -0.127109, -0.114056, -0.175649, -0.376324, 0.146047, -0.133516, -0.098035, 0.037151, 0.322236, -0.510984, -0.098035, -0.133516, 0.089661, 0.090255, 0.090255, 0.071367, 0.071367, 0.068224, 0.068224, 0.071367, 0.071367, 0.090255, 0.090255, 0.204726, 0.204726, 0.142121, 0.14219, 0.14219, 0.142121]"
O=C([O-])c1nnn(-c2ccccc2Br)c1-c1cccs1,"[-0.815695, 0.701151, -0.792305, -0.037677, -0.294786, -0.163619, 0.095631, 0.08534, -0.141541, -0.080043, -0.065823, -0.126852, 0.043883, -0.090943, 0.084832, -0.043275, -0.137216, -0.112325, -0.177226, 0.089514, 0.146737, 0.124718, 0.125489, 0.139781, 0.140605, 0.131894, 0.169753]"
Cc1nn(C)c(Cl)c1CS(=O)(=O)c1nnc(NC2CC2)s1,"[-0.38112, 0.229675, -0.463437, 0.189284, -0.255925, 0.095311, -0.037113, -0.112846, -0.30689, 1.137087, -0.652805, -0.652805, -0.092943, -0.158224, -0.371832, 0.324102, -0.32438, 0.138352, -0.25597, -0.25597, 0.070015, 0.135183, 0.135183, 0.135183, 0.135295, 0.135295, 0.135295, 0.181097, 0.181097, 0.372767, 0.079847, 0.128048, 0.128048, 0.128048, 0.128048]"
CCc1ccc(C([NH2+]CC2CC2)C(=O)OC)s1,"[-0.32236, -0.107177, 0.065864, -0.188886, -0.134879, -0.0638, -0.035033, -0.199873, -0.025231, -0.036614, -0.234217, -0.234217, 0.577993, -0.551087, -0.233403, -0.130004, 0.016391, 0.105388, 0.105388, 0.105388, 0.095371, 0.095371, 0.13928, 0.151177, 0.184325, 0.350678, 0.350678, 0.114904, 0.114904, 0.098693, 0.11635, 0.11635, 0.11635, 0.11635, 0.119863, 0.119863, 0.119863]"
Cc1cc(S(N)(=O)=O)n(Cc2ccccc2Cl)n1,"[-0.38565, 0.265476, -0.27909, -0.10925, 1.271031, -0.797725, -0.66401, -0.66401, 0.180448, -0.092405, 0.014713, -0.130603, -0.098733, -0.073814, -0.163073, 0.102654, -0.112734, -0.384672, 0.134416, 0.134416, 0.134416, 0.165617, 0.418905, 0.418905, 0.110773, 0.110773, 0.122306, 0.114316, 0.118353, 0.13825]"
O=C1O[C@@H]([C@H]2O[C@@H]2c2ccccc2)[C@@H](OC(=O)C)C=C1,"[-0.633396, 0.65776, -0.300693, 0.094059, 0.050771, -0.350068, 0.071706, 0.051348, -0.140723, -0.095547, -0.103945, -0.095547, -0.140723, 0.124368, -0.307649, 0.722577, -0.608792, -0.511509, -0.039023, -0.261296, 0.104711, 0.104107, 0.104435, 0.112647, 0.109467, 0.10636, 0.109467, 0.112647, 0.104423, 0.172273, 0.172273, 0.172273, 0.151136, 0.180102]"
N#CN/C(=N\C(CC)(C)C)NCc1ccc(C#N)cc1,"[-0.637447, 0.513368, -0.423106, 0.520615, -0.589976, 0.360525, -0.141723, -0.32261, -0.414023, -0.414023, -0.447629, -0.005923, 0.108489, -0.133236, -0.096365, 0.022563, 0.328133, -0.527344, -0.096365, -0.133236, 0.370544, 0.0697, 0.0697, 0.100739, 0.100739, 0.100739, 0.119868, 0.119868, 0.119868, 0.119868, 0.119868, 0.119868, 0.325661, 0.074131, 0.074131, 0.129361, 0.13265, 0.13265, 0.129361]"
O=C([O-])c1c(I)cccc1OC(F)(F)F,"[-0.801588, 0.723788, -0.801354, -0.18038, 0.054992, -0.08225, -0.14606, -0.043178, -0.228523, 0.278752, -0.385172, 0.973409, -0.255067, -0.255338, -0.25453, 0.128921, 0.123905, 0.149675]"
Cn1nnc(C[NH3+])c1-c1ccc(Br)o1,"[-0.261379, 0.203679, -0.225528, -0.315128, 0.091684, 0.009204, -0.415103, -0.031195, 0.168841, -0.196675, -0.225059, 0.201627, -0.054367, -0.173284, 0.14546, 0.14546, 0.14546, 0.123715, 0.123715, 0.396308, 0.396308, 0.396308, 0.16839, 0.18156]"
CCOCn1ccnc1I,"[-0.364199, 0.118511, -0.345796, 0.137238, -0.035295, -0.103642, -0.017913, -0.511888, 0.204724, -0.012225, 0.11482, 0.11482, 0.11482, 0.055297, 0.055297, 0.090877, 0.090877, 0.160315, 0.133362]"
CC(C)(C)c1cc(C(=O)NCCc2ccccc2)nc2[nH][nH]c(=O)c12,"[-0.38523, 0.229665, -0.38523, -0.38523, 0.153145, -0.257973, 0.171829, 0.522325, -0.665833, -0.378809, 0.045309, -0.207321, 0.10725, -0.161354, -0.096941, -0.11675, -0.096941, -0.161354, -0.479795, 0.355791, -0.275591, -0.308406, 0.524993, -0.642795, -0.236469, 0.112799, 0.112799, 0.112799, 0.112799, 0.112799, 0.112799, 0.112799, 0.112799, 0.112799, 0.14719, 0.357784, 0.07602, 0.07602, 0.097223, 0.097223, 0.110303, 0.104633, 0.105933, 0.104633, 0.110303, 0.359414, 0.369855]"
CCC(C)NC(=O)Cn1nc2c(N3CCCCCC3)nccn2c1=O,"[-0.323194, -0.128139, 0.205034, -0.395623, -0.437354, 0.568715, -0.676959, -0.184823, -0.01368, -0.365853, 0.197654, 0.27449, -0.11423, -0.020805, -0.144098, -0.121459, -0.121459, -0.144098, -0.020805, -0.44274, 0.010058, -0.08101, -0.118433, 0.553891, -0.63426, 0.102182, 0.102182, 0.102182, 0.079597, 0.079597, 0.060941, 0.116583, 0.116583, 0.116583, 0.362482, 0.152328, 0.152328, 0.0711, 0.0711, 0.078295, 0.078295, 0.070003, 0.070003, 0.070003, 0.070003, 0.078295, 0.078295, 0.0711, 0.0711, 0.11456, 0.143459]"
C=CCNc1nc([S@](=O)Cc2ccc(C)cc2)nc2c1CCCC2,"[-0.347805, -0.058791, 0.026529, -0.367664, 0.392959, -0.539529, 0.290392, 0.54192, -0.714206, -0.288704, 0.093494, -0.143251, -0.158461, 0.160838, -0.377013, -0.158461, -0.143251, -0.468369, 0.276853, -0.110162, -0.146854, -0.121473, -0.120463, -0.196469, 0.142019, 0.142019, 0.113828, 0.078334, 0.078334, 0.325839, 0.144732, 0.144732, 0.113967, 0.112586, 0.119727, 0.119727, 0.119727, 0.112586, 0.113967, 0.09101, 0.09101, 0.076876, 0.076876, 0.077289, 0.077289, 0.102729, 0.102729]"
O=C(O[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2)N1C(=O)Nc2c(cccc2)C1,"[-0.637967, 0.721495, -0.327639, 0.234504, -0.257763, 0.129627, 0.007571, -0.251326, 0.130436, -0.269509, -0.190494, -0.190277, -0.270803, 0.69094, -0.693863, -0.436286, 0.196426, -0.017922, -0.12958, -0.123898, -0.08554, -0.199591, -0.024057, 0.067136, 0.122355, 0.129225, 0.096873, 0.32912, 0.142576, 0.147175, 0.145103, 0.099625, 0.126669, 0.126847, 0.104474, 0.096975, 0.09632, 0.098237, 0.386465, 0.121044, 0.110694, 0.111435, 0.136811, 0.10107, 0.099286]"
[O-]C(=O)c1c(=O)n2c(nc1)C(N(c1ccccc1)C)=CCC2C,"[-0.812413, 0.73731, -0.811278, -0.264249, 0.517665, -0.652121, -0.173552, 0.326631, -0.398475, 0.121395, 0.050664, -0.167602, 0.174229, -0.180364, -0.082542, -0.120877, -0.085952, -0.186823, -0.218098, -0.147723, -0.177167, 0.178438, -0.384897, 0.122905, 0.113508, 0.109276, 0.104233, 0.107932, 0.123775, 0.093331, 0.106821, 0.09446, 0.124883, 0.101691, 0.118022, 0.07347, 0.113226, 0.121472, 0.128796]"
NC1=CC(N)=NS(=O)(=O)N1CCc1ccccc1,"[-0.647375, 0.489688, -0.573836, 0.564327, -0.676334, -0.748137, 1.303319, -0.654949, -0.654949, -0.329344, -0.000593, -0.203263, 0.107106, -0.157396, -0.098831, -0.112471, -0.098831, -0.157396, 0.386532, 0.386532, 0.175266, 0.384741, 0.384741, 0.101155, 0.101155, 0.093955, 0.093955, 0.112658, 0.104868, 0.106177, 0.104868, 0.112658]"
CS(=O)(=O)Nc1cc(OC2CC2)cnc1C#N,"[-0.574484, 1.321611, -0.652865, -0.652865, -0.572165, 0.223876, -0.245337, 0.263814, -0.234561, 0.151797, -0.266098, -0.266098, -0.020651, -0.335051, 0.07348, 0.31315, -0.505889, 0.220821, 0.220821, 0.220821, 0.391116, 0.188396, 0.090566, 0.130697, 0.130697, 0.130697, 0.130697, 0.123005]"
Cc1nn(-c2ccccc2)c2c1C(C(=O)Nc1ccccc1)CC(=O)O2,"[-0.38135, 0.243657, -0.461591, 0.063528, 0.158257, -0.175027, -0.075741, -0.112714, -0.075741, -0.175027, 0.254829, -0.216749, -0.064991, 0.5775, -0.631328, -0.419422, 0.237357, -0.194852, -0.085069, -0.120226, -0.085069, -0.194852, -0.312633, 0.682931, -0.557239, -0.265703, 0.135352, 0.135352, 0.135352, 0.122995, 0.114376, 0.111122, 0.114376, 0.122995, 0.126005, 0.357462, 0.126626, 0.110487, 0.108027, 0.110487, 0.126626, 0.164814, 0.164814]"
Cc1cccc2sc(=NC(=O)c3ccnn3C)n(C)c12,"[-0.37583, 0.104007, -0.160636, -0.090968, -0.137018, -0.023535, 0.004314, 0.315787, -0.568732, 0.555827, -0.605464, -0.029477, -0.22249, -0.002984, -0.398302, 0.235245, -0.249996, 0.004187, -0.216183, 0.056663, 0.125753, 0.125753, 0.125753, 0.117845, 0.116101, 0.133514, 0.151905, 0.135559, 0.128309, 0.128309, 0.128309, 0.129492, 0.129492, 0.129492]"
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,"[-0.322672, -0.065675, -0.126842, -0.094773, 0.382947, -0.510734, 0.397988, -0.280394, 0.56105, -0.66144, -0.396694, 0.038293, 0.039586, -0.126067, -0.24353, 0.325854, -0.590742, -0.24353, -0.126067, -0.307538, 0.6487, -0.661215, -0.414692, 0.10573, 0.10573, 0.10573, 0.076639, 0.076639, 0.105169, 0.105169, 0.383911, 0.077925, 0.111078, 0.136592, 0.476268, 0.136592, 0.111078, 0.142528, 0.142528, 0.37888]"
S([C@@H](P([O-])([O-])=O)c1ccccc1)CC(=O)N(O)C,"[-0.110067, -0.273929, 1.342497, -1.007415, -1.007415, -1.003475, 0.125305, -0.151679, -0.102055, -0.125124, -0.102055, -0.151679, -0.2784, 0.484431, -0.563894, 0.033981, -0.460108, -0.254544, 0.108402, 0.104908, 0.100073, 0.099734, 0.100073, 0.104908, 0.133444, 0.133444, 0.376451, 0.114729, 0.114729, 0.114729]"
N#Cc1c(-c2ccc(Cl)cc2)cc(O)n(N)c1=O,"[-0.565184, 0.358828, -0.231946, 0.151528, 0.04418, -0.110288, -0.153476, 0.155156, -0.149152, -0.153476, -0.110288, -0.391594, 0.448098, -0.477917, 0.014499, -0.564292, 0.466625, -0.63826, 0.129756, 0.138533, 0.138533, 0.129756, 0.19466, 0.491434, 0.342144, 0.342144]"
COC(=O)C=c1sc2nc3sc4c(c3c(=O)n2c1=O)CCCC4,"[-0.131656, -0.23846, 0.632395, -0.572646, -0.223241, -0.029513, 0.062409, 0.310331, -0.412119, 0.177682, 0.05674, -0.006446, 0.053981, -0.210527, 0.571436, -0.559127, -0.245322, 0.554607, -0.465594, -0.150608, -0.125444, -0.115836, -0.152114, 0.114627, 0.12423, 0.115124, 0.181407, 0.090129, 0.089423, 0.077692, 0.075641, 0.076902, 0.079562, 0.095743, 0.098593]"
CC(C)(C#N)C(O)(c1ccccc1)c1ccccc1,"[-0.387391, 0.117396, -0.387391, 0.332893, -0.540033, 0.233947, -0.621171, 0.012419, -0.12976, -0.092634, -0.101077, -0.092634, -0.12976, 0.012419, -0.12976, -0.092634, -0.101077, -0.092634, -0.12976, 0.13459, 0.13459, 0.13459, 0.13459, 0.13459, 0.13459, 0.421962, 0.110799, 0.108683, 0.105606, 0.108683, 0.110799, 0.110799, 0.108683, 0.105606, 0.108683, 0.110799]"
Clc1c(Cl)c2c(c(C[NH3+])c1O)CC(CC)C2,"[-0.082092, -0.063911, 0.057307, -0.091778, -0.014336, 0.054651, -0.108565, 0.037816, -0.425528, 0.221134, -0.485014, -0.205105, 0.053835, -0.111246, -0.326351, -0.189895, 0.103637, 0.116726, 0.369623, 0.392297, 0.397398, 0.447735, 0.09531, 0.093715, 0.054044, 0.069752, 0.066685, 0.101161, 0.097941, 0.098699, 0.087276, 0.087081]"
[NH2+]=C(N1c2c(cccc2)CC[C@@H]1C)Nc1ccccc1,"[-0.627247, 0.576293, -0.276959, 0.125803, 0.033905, -0.145405, -0.111426, -0.088752, -0.180667, -0.156641, -0.181668, 0.181265, -0.383948, -0.417969, 0.221026, -0.181552, -0.079997, -0.099876, -0.079829, -0.179651, 0.388129, 0.395659, 0.117845, 0.109832, 0.109406, 0.126327, 0.089739, 0.099309, 0.097831, 0.08521, 0.07725, 0.114843, 0.120789, 0.123096, 0.376176, 0.140875, 0.115414, 0.11346, 0.111707, 0.140399]"
Nc1ccccc1-c1ccc(C2(C(=O)[O-])CC2)cc1,"[-0.708681, 0.254465, -0.230872, -0.097469, -0.160173, -0.135333, -0.063573, 0.071898, -0.1389, -0.142335, 0.074546, -0.02375, 0.710265, -0.832613, -0.833288, -0.241068, -0.241068, -0.142335, -0.1389, 0.34085, 0.34085, 0.1217, 0.106454, 0.101928, 0.108692, 0.107988, 0.111578, 0.114894, 0.114894, 0.114894, 0.114894, 0.111578, 0.107988]"
CCCCSc1nc(N)cc(NCC2(O)CC[NH2+]C2)n1,"[-0.33029, -0.064675, -0.12187, -0.121474, -0.161737, 0.39774, -0.582821, 0.508701, -0.680419, -0.484032, 0.458139, -0.368279, -0.083111, 0.326464, -0.626553, -0.252216, 0.019937, -0.174119, -0.086878, -0.613638, 0.099069, 0.099069, 0.099069, 0.066951, 0.066951, 0.080245, 0.080245, 0.094881, 0.094881, 0.379504, 0.379504, 0.164869, 0.315909, 0.082184, 0.082184, 0.442438, 0.114215, 0.114215, 0.10167, 0.10167, 0.364285, 0.364285, 0.126418, 0.126418]"
CC(=O)OC1N=C(c2ccccc2)c2ccccc2NC1=O,"[-0.511923, 0.737214, -0.603422, -0.34571, 0.196682, -0.464667, 0.24882, 0.014026, -0.117763, -0.09441, -0.086424, -0.09441, -0.117763, -0.087272, -0.098755, -0.108735, -0.060006, -0.192046, 0.215153, -0.403203, 0.537923, -0.631043, 0.17282, 0.17282, 0.17282, 0.097241, 0.112566, 0.11388, 0.111597, 0.11388, 0.112566, 0.122233, 0.118477, 0.118733, 0.144167, 0.383936]"
S(=O)(=O)(N1CC2(SCC1)CCCCC2)c1nc(C)n(C)c1,"[1.152329, -0.638594, -0.638594, -0.314383, -0.066961, 0.149522, -0.218914, -0.140538, -0.004563, -0.180815, -0.116224, -0.121631, -0.116224, -0.180815, -0.077434, -0.505649, 0.36939, -0.428398, 0.0507, -0.237155, -0.075062, 0.07591, 0.07591, 0.111148, 0.111148, 0.083608, 0.083608, 0.087581, 0.087581, 0.068414, 0.068414, 0.063702, 0.063702, 0.068414, 0.068414, 0.087581, 0.087581, 0.1527, 0.1527, 0.1527, 0.135212, 0.135212, 0.135212, 0.183563]"
O=C(N)[C@@]1(C)c2c(CO)n(-c3ccccc3)c(C)c2C(C)(C)C1,"[-0.703034, 0.6133, -0.694873, 0.070145, -0.378934, -0.129415, 0.002278, 0.089017, -0.626392, -0.097811, 0.17176, -0.167692, -0.08333, -0.105655, -0.08333, -0.167692, 0.138719, -0.378139, -0.162732, 0.239972, -0.383109, -0.383109, -0.221218, 0.381395, 0.381395, 0.121569, 0.121569, 0.121569, 0.064935, 0.064935, 0.393972, 0.127687, 0.111773, 0.110039, 0.111773, 0.127687, 0.123385, 0.123385, 0.123385, 0.107563, 0.107563, 0.107563, 0.107563, 0.107563, 0.107563, 0.092723, 0.092723]"
P(c1c(C([O-])=O)cccc1)(c1ccccc1)c1ccccc1,"[0.141621, -0.074554, 0.01442, 0.605975, -0.678737, -0.674939, -0.112008, -0.09828, -0.136177, -0.100257, -0.03368, -0.110468, -0.099511, -0.119675, -0.093104, -0.093046, -0.028786, -0.080381, -0.093599, -0.107212, -0.10289, -0.105488, 0.095563, 0.068495, 0.067691, 0.077908, 0.093777, 0.076959, 0.072923, 0.08062, 0.105351, 0.120524, 0.082306, 0.07438, 0.075906, 0.088374]"
Cc1ccccc1C1(CC(=O)[O-])CCOC(C)(C)C1,"[-0.37211, 0.119797, -0.170978, -0.112669, -0.116581, -0.146899, -0.005084, 0.158708, -0.334034, 0.73846, -0.806785, -0.862874, -0.232662, 0.073238, -0.397848, 0.389411, -0.429151, -0.429151, -0.279566, 0.118829, 0.118829, 0.118829, 0.109045, 0.107963, 0.107926, 0.106982, 0.108782, 0.108782, 0.093149, 0.093149, 0.05982, 0.05982, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.096153, 0.096153]"
Cn1ncn(-c2ccc(Cl)c3c2OC(C)(C)C3=O)c1=O,"[-0.232271, 0.016884, -0.381374, 0.126727, -0.127056, 0.07674, -0.085365, -0.179657, 0.181899, -0.093549, -0.217573, 0.204428, -0.249953, 0.289406, -0.41589, -0.41589, 0.403355, -0.508938, 0.544654, -0.625149, 0.129209, 0.129209, 0.129209, 0.160601, 0.143361, 0.150821, 0.141027, 0.141027, 0.141027, 0.141027, 0.141027, 0.141027]"
CCC([NH3+])C(c1ccccc1Cl)n1cccn1,"[-0.325759, -0.147233, 0.143106, -0.462541, -0.012454, -0.019048, -0.116622, -0.092222, -0.075443, -0.156758, 0.101809, -0.107623, 0.156312, -0.068084, -0.235537, 0.010072, -0.419484, 0.110163, 0.110163, 0.110163, 0.09919, 0.09919, 0.107098, 0.388292, 0.388292, 0.388292, 0.103777, 0.11251, 0.116808, 0.121579, 0.134832, 0.156553, 0.151, 0.12961]"
C[NH+]1CCC([NH+](C)C(C[NH+]2CC[NH2+]CC2)c2cccs2)CC1,"[-0.24284, 0.030373, -0.032441, -0.222424, 0.107073, -0.02018, -0.266044, 0.056198, -0.12446, 0.003566, -0.08351, -0.043978, -0.194821, -0.043978, -0.08351, -0.073897, -0.13405, -0.112462, -0.174532, 0.093878, -0.222424, -0.032441, 0.14213, 0.14213, 0.14213, 0.341124, 0.124818, 0.124818, 0.121898, 0.121898, 0.110929, 0.325442, 0.157884, 0.157884, 0.157884, 0.140239, 0.156358, 0.156358, 0.327932, 0.14685, 0.14685, 0.14052, 0.14052, 0.380218, 0.380218, 0.14052, 0.14052, 0.14685, 0.14685, 0.154597, 0.134008, 0.173096, 0.121898, 0.121898, 0.124818, 0.124818]"
CSc1ccc(-n2ncnc2-c2nn(C)c(C)c2Cl)cc1,"[-0.350731, -0.07911, 0.0614, -0.127799, -0.147328, 0.114667, 0.096633, -0.379068, 0.183577, -0.532389, 0.262099, 0.026961, -0.407375, 0.203631, -0.251831, 0.131682, -0.38405, -0.063425, -0.044586, -0.147328, -0.127799, 0.147785, 0.147785, 0.147785, 0.130582, 0.136699, 0.14953, 0.136555, 0.136555, 0.136555, 0.141686, 0.141686, 0.141686, 0.136699, 0.130582]"
CC1C[NH+](CC(=O)Nc2c(C#N)oc3ccccc23)CC(C)O1,"[-0.400108, 0.23274, -0.126571, 0.027962, -0.220259, 0.574213, -0.51447, -0.369676, 0.14808, 0.036085, 0.321308, -0.539154, -0.18807, 0.230337, -0.195539, -0.060957, -0.116728, -0.103115, -0.091941, -0.125486, 0.240746, -0.399243, -0.388516, 0.126504, 0.125454, 0.127933, 0.049037, 0.131911, 0.139648, 0.335029, 0.188342, 0.188699, 0.385487, 0.150301, 0.11547, 0.118077, 0.140504, 0.152984, 0.132434, 0.044287, 0.126116, 0.127086, 0.123058]"
O=C(OC)[C@]1(C)[C@@H]2C=Cc3c(cc(O)c(N)c3)[C@@]2(C)CCC1,"[-0.589079, 0.586586, -0.244462, -0.131582, 0.032746, -0.373181, -0.042399, -0.137997, -0.182326, 0.043914, 0.005897, -0.294617, 0.216404, -0.544926, 0.163058, -0.726944, -0.269544, 0.137232, -0.382465, -0.179295, -0.11677, -0.177759, 0.112438, 0.112438, 0.112438, 0.124402, 0.124402, 0.124402, 0.078675, 0.0957, 0.111805, 0.13987, 0.45985, 0.345806, 0.345806, 0.126468, 0.109921, 0.109921, 0.109921, 0.077318, 0.077318, 0.074124, 0.074124, 0.080182, 0.080182]"
CCOc1ccc2c(c1)c(C(C)O)c(Cl)n2C,"[-0.368617, 0.122989, -0.303877, 0.240084, -0.24615, -0.163986, 0.083357, 0.004492, -0.27536, -0.184233, 0.323918, -0.41049, -0.661945, 0.131642, -0.080003, -0.02526, -0.218144, 0.116448, 0.116448, 0.116448, 0.0629, 0.0629, 0.122317, 0.127724, 0.128767, 0.034214, 0.117557, 0.117557, 0.117557, 0.429324, 0.120475, 0.120475, 0.120475]"
c1ccc2c(c1)nnn2C1([NH+]2CCOCC2)C2CCCC12,"[-0.100443, -0.062984, -0.163005, 0.095614, 0.114328, -0.131736, -0.285097, -0.098393, -0.013126, 0.227038, -0.066596, -0.083122, 0.035328, -0.330529, 0.035328, -0.083122, -0.157142, -0.122615, -0.120623, -0.122615, -0.157142, 0.120922, 0.117976, 0.139667, 0.139177, 0.337837, 0.138263, 0.138263, 0.095282, 0.095282, 0.095282, 0.095282, 0.138263, 0.138263, 0.140686, 0.0908, 0.0908, 0.07816, 0.07816, 0.0908, 0.0908, 0.140686]"
Cc1cc(N)c(C)c2c1NS(=O)(=O)c1ccccc1-2,"[-0.367388, 0.069209, -0.259265, 0.207487, -0.723411, 0.018063, -0.358311, -0.098265, 0.124232, -0.516628, 1.239818, -0.664624, -0.664624, -0.175342, -0.086172, -0.089606, -0.067541, -0.119686, 0.094386, 0.125974, 0.125974, 0.125974, 0.134148, 0.343593, 0.343593, 0.121478, 0.121478, 0.121478, 0.366858, 0.136198, 0.125785, 0.122992, 0.122142]"
S(C1=C(C#N)[C@H](c2c(OC)ccc(OC)c2)CC(=O)N1)CCC,"[-0.13611, 0.202476, -0.12343, 0.336289, -0.568307, 0.024275, -0.017996, 0.185647, -0.225804, -0.13139, -0.207086, -0.216602, 0.241005, -0.258111, -0.127807, -0.248115, -0.308789, 0.647431, -0.637501, -0.388273, -0.128388, -0.06301, -0.323709, 0.090268, 0.104, 0.104, 0.104, 0.13188, 0.132652, 0.103927, 0.103927, 0.103927, 0.134596, 0.150404, 0.150404, 0.381959, 0.105387, 0.105387, 0.076089, 0.076089, 0.104804, 0.104804, 0.104804]"
Nc1cc(Br)cnc1Oc1cc(F)cc(F)c1,"[-0.666306, 0.191343, -0.218546, 0.063461, -0.132319, 0.000596, -0.422567, 0.305468, -0.247037, 0.319292, -0.373936, 0.360021, -0.158002, -0.39577, 0.360021, -0.158002, -0.373936, 0.362627, 0.362627, 0.159332, 0.108583, 0.180901, 0.191248, 0.180901]"
Cn1ncc2c(c(-c3ccccc3)nn2Cc2ccccc2)c1=O,"[-0.250075, 0.099247, -0.253629, -0.02514, 0.093602, -0.216662, 0.168134, 0.035349, -0.126113, -0.096899, -0.096238, -0.096899, -0.126113, -0.368252, 0.157012, -0.095392, 0.067355, -0.145234, -0.090854, -0.10285, -0.090854, -0.145234, 0.473393, -0.632294, 0.128865, 0.128865, 0.128865, 0.128185, 0.110625, 0.111021, 0.109504, 0.111021, 0.110625, 0.120869, 0.120869, 0.11361, 0.109972, 0.108162, 0.109972, 0.11361]"
S1CC[NH+](C2C(=O)N(c3c(C)cccc3C)C(=O)C2)CC1,"[-0.158538, -0.162903, -0.033625, -0.020409, -0.008486, 0.50996, -0.515082, -0.245714, 0.038934, 0.104658, -0.372493, -0.166745, -0.072021, -0.166662, 0.102302, -0.371135, 0.599235, -0.558945, -0.355093, -0.037272, -0.1711, 0.131051, 0.124173, 0.13989, 0.14767, 0.322408, 0.181725, 0.132102, 0.124051, 0.126615, 0.118062, 0.109404, 0.11858, 0.129602, 0.124208, 0.129565, 0.186035, 0.196992, 0.138553, 0.114993, 0.114732, 0.150727]"
N#CC(C(=O)CC1C=CCC1)c1nc2ccccc2o1,"[-0.480972, 0.367286, -0.248471, 0.5276, -0.483798, -0.315065, 0.079709, -0.188542, -0.103483, -0.119209, -0.147638, 0.407767, -0.483503, 0.134721, -0.144148, -0.110983, -0.076657, -0.18808, 0.182383, -0.214408, 0.222951, 0.130185, 0.130185, 0.064006, 0.111042, 0.110022, 0.078826, 0.078826, 0.080935, 0.080935, 0.135926, 0.118092, 0.114577, 0.148985]"
Cc1occc1-c1oc(-c2cccs2)nc1C(=O)[O-],"[-0.415192, 0.273399, -0.180744, 0.013503, -0.227425, -0.132784, 0.166381, -0.181834, 0.377225, -0.102412, -0.122792, -0.112709, -0.174036, 0.098368, -0.515396, -0.031856, 0.71864, -0.79618, -0.809862, 0.13903, 0.138932, 0.145501, 0.135648, 0.148867, 0.142249, 0.134273, 0.171203]"
Cn1cc2c3c(ccc(Br)c13)C[NH2+]C2,"[-0.228894, 0.056818, -0.11809, -0.066846, -0.087273, 0.050539, -0.163353, -0.155211, 0.025684, -0.117844, 0.058084, -0.030472, -0.175083, -0.010792, 0.117718, 0.117718, 0.117718, 0.15362, 0.123877, 0.125328, 0.120861, 0.120861, 0.365139, 0.365139, 0.117377, 0.117377]"
OCc1c(Cl)nc2ccc(C(F)(F)F)cn12,"[-0.613049, 0.095707, -0.022465, 0.182395, -0.06596, -0.578127, 0.326015, -0.17747, -0.072967, -0.191833, 0.769911, -0.251801, -0.251801, -0.251801, 0.024893, 0.025884, 0.443579, 0.076023, 0.076023, 0.16703, 0.149991, 0.139823]"
Cc1ccccc1C(C)(C)CNC(=O)C(C)Sc1nncn1C,"[-0.374849, 0.113284, -0.165043, -0.111441, -0.113545, -0.160275, -0.002791, 0.179169, -0.390984, -0.390984, -0.031116, -0.37748, 0.558116, -0.658861, -0.056229, -0.347552, -0.071661, 0.20337, -0.375235, -0.376254, 0.090148, 0.047556, -0.235116, 0.117908, 0.117908, 0.117908, 0.106843, 0.106275, 0.105492, 0.105833, 0.115254, 0.115254, 0.115254, 0.115254, 0.115254, 0.115254, 0.080661, 0.080661, 0.338974, 0.121428, 0.124712, 0.124712, 0.124712, 0.173849, 0.136124, 0.136124, 0.136124]"
Cn1c(CC#N)nc2cc(Br)ccc12,"[-0.232427, -0.024115, 0.3381, -0.279482, 0.399044, -0.539044, -0.583203, 0.175527, -0.212959, 0.10451, -0.152138, -0.146155, -0.152936, 0.073954, 0.132814, 0.132814, 0.132814, 0.205633, 0.205633, 0.151335, 0.130303, 0.139978]"
COc1ccccc1SC(CC[NH3+])c1ccccc1,"[-0.127553, -0.241175, 0.244456, -0.235074, -0.054681, -0.136499, -0.099127, -0.046954, -0.213937, 0.002174, -0.185613, 0.062108, -0.44487, 0.064341, -0.135085, -0.092446, -0.107708, -0.092446, -0.135085, 0.106204, 0.106204, 0.106204, 0.131577, 0.11017, 0.109925, 0.113526, 0.083797, 0.103301, 0.103301, 0.09395, 0.09395, 0.397032, 0.397032, 0.397032, 0.104204, 0.104806, 0.10395, 0.104806, 0.104204]"
CCOCCn1c(N)c(C(=O)c2nccn2C)c(=O)[nH]c1=O,"[-0.371049, 0.110914, -0.307847, 0.025634, -0.049664, -0.212777, 0.471985, -0.58011, -0.422325, 0.417511, -0.548137, 0.15278, -0.555424, -0.028657, -0.119067, 0.074717, -0.232851, 0.589817, -0.621944, -0.483863, 0.681378, -0.646017, 0.11885, 0.11885, 0.11885, 0.054971, 0.054971, 0.080945, 0.080945, 0.11946, 0.11946, 0.351894, 0.351894, 0.131737, 0.16092, 0.129376, 0.129376, 0.129376, 0.40312]"
S([C@@H]1CN(C(=O)[C@H](CS)C)[C@H](C([O-])=O)C1)C1CCCCC1,"[-0.260261, 0.033615, -0.047002, -0.170911, 0.517246, -0.663215, -0.054082, -0.10937, -0.316975, -0.344065, 0.002227, 0.665836, -0.845783, -0.782426, -0.18566, 0.046497, -0.157758, -0.121225, -0.126054, -0.121323, -0.167106, 0.09594, 0.091146, 0.080865, 0.083111, 0.126878, 0.096042, 0.180287, 0.116015, 0.122934, 0.117821, 0.08672, 0.104288, 0.099504, 0.083138, 0.073219, 0.084426, 0.070024, 0.070117, 0.064733, 0.068725, 0.07047, 0.069218, 0.07535, 0.076822]"
CN(C)C(=O)C1OC2(CC[NH2+]CC2)c2ccccc21,"[-0.230296, -0.028209, -0.230296, 0.465881, -0.695608, 0.070675, -0.372497, 0.271938, -0.248547, 0.011553, -0.20224, 0.011553, -0.248547, -0.037228, -0.121654, -0.097068, -0.091068, -0.124291, 0.002261, 0.114813, 0.114813, 0.114813, 0.114813, 0.114813, 0.114813, 0.082612, 0.118706, 0.118706, 0.106328, 0.106328, 0.37563, 0.37563, 0.106328, 0.106328, 0.118706, 0.118706, 0.124132, 0.11264, 0.111207, 0.122822]"
N#CC(C(=O)c1cc(F)cc(F)c1)c1nnnn1-c1ccccc1,"[-0.446209, 0.342209, -0.202706, 0.460707, -0.445163, 0.014356, -0.255902, 0.33942, -0.154404, -0.332487, 0.33942, -0.154404, -0.255902, 0.243324, -0.314101, -0.099889, -0.113731, 0.070641, 0.149429, -0.167818, -0.068572, -0.092424, -0.068572, -0.167818, 0.209697, 0.167212, 0.207857, 0.167212, 0.131391, 0.123469, 0.118892, 0.123469, 0.131391]"
CC1CC([NH2+]C2CC2)c2c(Cl)ccc(Cl)c2S1,"[-0.358658, 0.100995, -0.227589, 0.13312, -0.253705, 0.085145, -0.251153, -0.251153, -0.032982, 0.09659, -0.091987, -0.135058, -0.130589, 0.115697, -0.121428, -0.02414, -0.125066, 0.122007, 0.122007, 0.122007, 0.079006, 0.112674, 0.112674, 0.116415, 0.365793, 0.365793, 0.10888, 0.13735, 0.13735, 0.13735, 0.13735, 0.143025, 0.152278]"
O=C1C(c2ccccc2)=COC2(C1)CC1[NH+](C)C(C2)CC1,"[-0.590871, 0.502094, -0.222714, 0.092949, -0.155566, -0.094294, -0.110118, -0.095877, -0.155986, 0.14957, -0.210898, 0.332812, -0.36857, -0.296026, 0.145183, -0.036016, -0.233698, 0.143009, -0.288594, -0.187636, -0.18863, 0.111495, 0.107433, 0.107257, 0.109435, 0.111562, 0.133545, 0.149649, 0.147041, 0.126551, 0.136441, 0.099754, 0.338188, 0.143043, 0.145115, 0.141893, 0.098327, 0.132896, 0.131265, 0.092294, 0.105795, 0.107439, 0.093459]"
COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC,"[-0.139499, -0.180235, 0.193128, -0.212958, -0.06983, -0.063748, 0.397026, -0.521698, 0.188756, -0.555592, 0.165376, -0.159561, -0.109526, -0.093654, -0.175072, 0.101254, -0.108778, 0.223762, -0.389887, -0.389887, -0.18486, 0.144745, -0.267686, -0.130166, 0.108281, 0.108281, 0.108281, 0.149071, 0.12281, 0.126856, 0.110303, 0.112035, 0.1246, 0.060285, 0.122629, 0.122629, 0.122629, 0.122629, 0.122629, 0.122629, 0.14717, 0.108281, 0.108281, 0.108281]"
Cc1cccc2c(C(N)=O)c3c(nc12)C(C)CCC3,"[-0.364584, 0.095924, -0.160823, -0.082549, -0.155066, 0.006619, -0.106419, 0.63787, -0.680962, -0.712049, 0.010719, 0.202794, -0.392879, 0.136484, 0.013339, -0.35118, -0.149216, -0.113696, -0.16164, 0.116761, 0.116761, 0.116761, 0.113011, 0.108723, 0.105433, 0.397145, 0.397145, 0.074475, 0.102257, 0.102257, 0.102257, 0.07643, 0.07643, 0.07178, 0.07178, 0.088953, 0.088953]"
O=C1NC2(CCc3ccccc32)Nc2ccccc21,"[-0.716576, 0.582373, -0.486998, 0.368798, -0.246816, -0.162515, 0.083688, -0.155114, -0.092858, -0.113323, -0.115858, -0.053286, -0.474494, 0.251, -0.214762, -0.05031, -0.151472, -0.068183, -0.182544, 0.373478, 0.102317, 0.102317, 0.093957, 0.093957, 0.112154, 0.105954, 0.108139, 0.110969, 0.336386, 0.133988, 0.109478, 0.110312, 0.105846]"
Cc1ccc(C([NH3+])COCC2CCOC2)c(C)c1,"[-0.373354, 0.166933, -0.17154, -0.138095, -0.051128, 0.137291, -0.465991, -0.004187, -0.293613, 0.018079, -0.029875, -0.188101, 0.078729, -0.378162, 0.049396, 0.127452, -0.378932, -0.228789, 0.119125, 0.119125, 0.119125, 0.112431, 0.11877, 0.101541, 0.395675, 0.395675, 0.395675, 0.076255, 0.076255, 0.066977, 0.066977, 0.069873, 0.091399, 0.091399, 0.053934, 0.053934, 0.058799, 0.058799, 0.122844, 0.122844, 0.122844, 0.113607]"
Nc1nc2c(C3CCC(CO)O3)[nH]cc2c(=O)[nH]1,"[-0.738084, 0.604684, -0.626798, 0.131593, 0.003047, 0.17907, -0.185804, -0.192895, 0.177933, 0.062177, -0.621132, -0.36879, -0.212102, -0.017077, -0.261949, 0.596642, -0.710102, -0.454818, 0.380535, 0.380535, 0.043252, 0.094371, 0.094371, 0.094681, 0.094681, 0.039679, 0.055664, 0.055664, 0.437635, 0.351997, 0.127209, 0.38413]"
CCC(CC)C(=O)c1ccc(S(=O)(=O)COC)cc1,"[-0.325217, -0.090883, -0.107827, -0.090883, -0.325217, 0.455692, -0.527378, 0.001905, -0.105945, -0.062633, -0.114198, 1.103623, -0.653069, -0.653069, -0.139558, -0.256463, -0.124069, -0.062633, -0.105945, 0.104643, 0.104643, 0.104643, 0.077555, 0.077555, 0.08011, 0.077555, 0.077555, 0.104643, 0.104643, 0.104643, 0.14073, 0.138876, 0.146704, 0.146704, 0.10432, 0.10432, 0.10432, 0.138876, 0.14073]"
S=c1[nH]c(C)nc(NCc2cnccc2)c1C#N,"[-0.708535, 0.344377, -0.326168, 0.538302, -0.466813, -0.516861, 0.429784, -0.314163, -0.013634, 0.034931, 0.057211, -0.420924, 0.101473, -0.13019, -0.081399, -0.235194, 0.361191, -0.535408, 0.388547, 0.169948, 0.169948, 0.169948, 0.33952, 0.092874, 0.092874, 0.10024, 0.094941, 0.127363, 0.135817]"
C=CCn1c(SCC(=O)N2CCCCC2)nc(N)cc1=O,"[-0.333795, -0.064354, -0.016001, -0.171452, 0.325925, -0.041769, -0.283206, 0.548525, -0.676003, -0.141309, -0.02367, -0.147749, -0.118247, -0.143901, -0.018243, -0.5225, 0.519732, -0.649848, -0.522155, 0.551351, -0.710766, 0.141014, 0.141014, 0.108121, 0.106556, 0.106556, 0.151687, 0.151687, 0.079363, 0.079363, 0.083491, 0.083491, 0.070256, 0.070256, 0.083491, 0.083491, 0.079363, 0.079363, 0.386089, 0.386089, 0.168691]"
CCOC(=O)c1c(O)[nH]c2sc(C)c(C)c2c1=O,"[-0.364298, 0.129233, -0.307118, 0.677921, -0.634493, -0.447582, 0.517573, -0.513509, -0.35023, 0.160541, -0.00854, 0.022858, -0.353328, 0.077853, -0.343914, -0.205353, 0.447259, -0.64036, 0.119299, 0.119299, 0.119299, 0.073915, 0.073915, 0.490659, 0.395994, 0.129475, 0.129475, 0.129475, 0.118227, 0.118227, 0.118227]"
CSc1ncnc(Nc2cnn(Cc3ccccc3C)c2)c1C#N,"[-0.349847, -0.008161, 0.232492, -0.458147, 0.306599, -0.443771, 0.414645, -0.322838, 0.135896, -0.105092, -0.408903, 0.20093, -0.095608, 0.011457, -0.143028, -0.109561, -0.102211, -0.163689, 0.112891, -0.374689, -0.182196, -0.223705, 0.336287, -0.505477, 0.152038, 0.152038, 0.152038, 0.105382, 0.353551, 0.130302, 0.114541, 0.114541, 0.101447, 0.108239, 0.107079, 0.109596, 0.1208, 0.1208, 0.1208, 0.182537]"
CCC1Oc2cc(Cl)c(N)c(Cl)c2NC1=O,"[-0.318293, -0.127179, 0.08006, -0.256583, 0.151059, -0.256267, 0.04109, -0.111209, 0.174944, -0.673626, -0.047932, -0.064928, 0.073593, -0.376029, 0.547613, -0.63004, 0.104747, 0.104747, 0.104747, 0.086455, 0.086455, 0.09254, 0.161795, 0.349357, 0.349357, 0.353529]"
CNc1nccc(OC2CC2)c1I,"[-0.153928, -0.347241, 0.3751, -0.501128, 0.135077, -0.320218, 0.306218, -0.258103, 0.167744, -0.26312, -0.26312, -0.238161, -0.055123, 0.094562, 0.094562, 0.094562, 0.304642, 0.093911, 0.137578, 0.08326, 0.128232, 0.128232, 0.128232, 0.128232]"
N#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl,"[-0.460841, 0.3292, -0.114886, -0.033891, 0.755643, -0.237267, -0.237267, -0.237267, -0.25928, 0.123528, 0.123694, -0.162694, -0.074636, -0.084714, -0.074636, -0.162694, 0.152056, 0.011516, 0.141828, 0.121788, 0.117206, 0.121788, 0.141828]"
C=CCNC(=O)NC[C@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C,"[-0.35524, -0.068182, 0.046685, -0.476161, 0.684459, -0.732041, -0.475818, -0.012717, 0.049886, 0.221253, -0.40828, -0.397265, 0.501824, -0.460996, -0.460996, -0.335706, 0.721172, -0.670093, -0.352066, 0.45429, -0.432564, -0.432564, -0.432564, 0.140062, 0.140062, 0.103111, 0.078733, 0.078733, 0.353321, 0.347178, 0.077583, 0.077583, 0.079468, 0.04827, 0.122749, 0.122749, 0.122749, 0.132656, 0.132656, 0.132656, 0.132656, 0.132656, 0.132656, 0.126155, 0.126155, 0.126155, 0.126155, 0.126155, 0.126155, 0.126155, 0.126155, 0.126155]"
Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1Cc1csc(C)c1,"[-0.455954, 0.514657, -0.579851, 0.294122, -0.157343, 0.55246, -0.699753, -0.395617, -0.192228, 0.118399, -0.175518, -0.176371, 0.136104, -0.254755, -0.296084, -0.054645, 0.081057, -0.25848, 0.010713, 0.101542, -0.356811, -0.262043, 0.157186, 0.155952, 0.15726, 0.385403, 0.095784, 0.092584, 0.048215, 0.082641, 0.082327, 0.083199, 0.086658, 0.044556, 0.109009, 0.103486, 0.060612, 0.086015, 0.159602, 0.122885, 0.133697, 0.122686, 0.136643]"
CC(C)C1N=C(c2ccccc2F)c2ccccc2NC1=O,"[-0.361523, 0.096105, -0.361523, -0.013021, -0.409145, 0.23957, -0.108029, -0.096818, -0.117507, -0.059329, -0.230653, 0.262233, -0.152731, -0.08361, -0.097727, -0.108894, -0.061145, -0.189998, 0.212541, -0.424534, 0.566922, -0.644395, 0.104887, 0.104887, 0.104887, 0.049575, 0.104887, 0.104887, 0.104887, 0.089461, 0.1231, 0.11449, 0.116578, 0.151285, 0.114317, 0.115922, 0.113386, 0.141474, 0.384301]"
COCCn1nnnc1C1CN(c2nc(C)nc(C)c2C)CCO1,"[-0.135881, -0.265548, 0.037677, -0.091982, 0.118602, -0.173924, -0.129527, -0.345148, 0.214601, 0.096059, -0.09365, -0.173003, 0.324525, -0.524321, 0.496715, -0.440834, -0.58126, 0.325992, -0.403725, -0.077343, -0.35086, -0.058852, 0.048984, -0.310311, 0.095476, 0.095476, 0.095476, 0.079218, 0.079218, 0.127591, 0.127591, 0.073315, 0.102207, 0.102207, 0.140529, 0.140529, 0.140529, 0.134527, 0.134527, 0.134527, 0.124804, 0.124804, 0.124804, 0.076664, 0.076664, 0.081166, 0.081166]"
Cc1nc(C(=O)c2ccc(F)cc2)n2ccccc12,"[-0.384555, 0.207695, -0.471174, 0.09173, 0.36601, -0.580697, -0.047616, -0.07112, -0.232642, 0.315306, -0.166402, -0.232642, -0.07112, 0.052975, 0.007361, -0.141202, -0.06412, -0.139785, 0.067677, 0.133392, 0.133392, 0.133392, 0.117769, 0.155977, 0.155977, 0.117769, 0.128984, 0.144029, 0.129696, 0.143943]"
CC(=O)n1nccc1C(C)Sc1ncccc1C(F)(F)F,"[-0.504732, 0.650728, -0.56515, -0.006418, -0.384213, 0.062008, -0.256319, 0.139237, 0.024263, -0.357381, -0.129309, 0.216252, -0.339933, 0.118135, -0.14429, -0.015313, -0.222104, 0.773074, -0.251753, -0.251753, -0.251753, 0.181949, 0.181949, 0.181949, 0.145608, 0.167312, 0.07528, 0.125893, 0.125893, 0.125893, 0.110535, 0.134455, 0.140005]"
CCNc1ncc(S(=O)(=O)NC(CC)C(C)C)cn1,"[-0.355402, 0.089006, -0.369148, 0.55314, -0.490692, 0.188389, -0.283675, 1.224357, -0.655995, -0.655995, -0.596452, 0.14841, -0.119576, -0.323331, 0.068537, -0.365069, -0.365069, 0.188389, -0.490692, 0.117323, 0.117323, 0.117323, 0.05979, 0.05979, 0.350661, 0.118782, 0.349898, 0.053889, 0.075651, 0.075651, 0.102036, 0.102036, 0.102036, 0.046566, 0.107221, 0.107221, 0.107221, 0.107221, 0.107221, 0.107221, 0.118782]"
N#Cc1cnc2c(Br)c(F)ccc2c1Cl,"[-0.471367, 0.315379, -0.066984, 0.125684, -0.375473, 0.208911, -0.090182, -0.070388, 0.286308, -0.132092, -0.187325, -0.074083, -0.024599, 0.136313, -0.031539, 0.137153, 0.180208, 0.134076]"
CC1CCCC(C)N1C(=O)C1(c2cc(-c3ccco3)on2)CC1,"[-0.394489, 0.181977, -0.181997, -0.115016, -0.181997, 0.181977, -0.394489, -0.212738, 0.492547, -0.677743, -0.024227, 0.198144, -0.318006, 0.188373, 0.12027, -0.188312, -0.19982, 0.049502, -0.15563, -0.06015, -0.340961, -0.221574, -0.221574, 0.116554, 0.116554, 0.116554, 0.047537, 0.085482, 0.085482, 0.073756, 0.073756, 0.085482, 0.085482, 0.047537, 0.116554, 0.116554, 0.116554, 0.191914, 0.166741, 0.156908, 0.140071, 0.134114, 0.134114, 0.134114, 0.134114]"
CCn1nnc(-c2sccc2S(N)(=O)=O)n1,"[-0.348152, -0.01964, 0.283562, -0.152528, -0.275103, 0.265238, -0.052604, 0.171981, -0.160572, -0.118912, -0.152906, 1.28619, -0.81083, -0.678493, -0.678493, -0.354896, 0.123405, 0.123405, 0.123405, 0.118283, 0.118283, 0.191728, 0.164705, 0.416471, 0.416471]"
[NH+](CCNC1=CC(c2cc(C)ccc2)Nc2c1cccc2)(C)C,"[0.129624, -0.091962, -0.005989, -0.434995, 0.175284, -0.310209, 0.157813, 0.051684, -0.222305, 0.167465, -0.372987, -0.18488, -0.091772, -0.155014, -0.458494, 0.216223, -0.083094, -0.117258, -0.158837, -0.085047, -0.226678, -0.264973, -0.258651, 0.331581, 0.113355, 0.117546, 0.087093, 0.075182, 0.310791, 0.135004, 0.055925, 0.113501, 0.117265, 0.116109, 0.117316, 0.10851, 0.103992, 0.10013, 0.324059, 0.097639, 0.10428, 0.105574, 0.126614, 0.141741, 0.150402, 0.142571, 0.136515, 0.14829, 0.144065]"
Cc1ccc(C2Nc3ccccc3C(=O)N2C)s1,"[-0.359059, 0.103168, -0.203862, -0.152039, -0.058776, 0.234434, -0.458392, 0.248401, -0.212928, -0.05282, -0.147749, -0.072471, -0.176615, 0.514934, -0.677038, -0.183838, -0.204678, 0.005693, 0.129145, 0.129145, 0.129145, 0.136493, 0.137307, 0.051452, 0.342427, 0.135829, 0.108935, 0.110654, 0.10761, 0.111832, 0.111832, 0.111832]"
Clc1ncc(C[C@H]2C(=N[N+]([O-])=O)CCC2)cc1,"[-0.147971, 0.306079, -0.43628, 0.075831, 0.059213, -0.190305, -0.04818, 0.394354, -0.443845, 0.740339, -0.442926, -0.425255, -0.243157, -0.107984, -0.159768, -0.071739, -0.194867, 0.111172, 0.109837, 0.100939, 0.09799, 0.133795, 0.146332, 0.085855, 0.079522, 0.083087, 0.089473, 0.139422, 0.159037]"
CC(=O)c1cc(Br)cc(Br)c1N,"[-0.47027, 0.530682, -0.562623, -0.163768, -0.136746, 0.080507, -0.142316, -0.148387, -0.003852, -0.09799, 0.278771, -0.608341, 0.152065, 0.152065, 0.152065, 0.134168, 0.154544, 0.349713, 0.349713]"
P([O-])([O-])(=O)OC[C@H]1O[C@H](N2C(=O)NC(=O)CC2=O)[C@H](O)[C@@H]1O,"[1.528672, -0.935494, -0.921146, -0.906929, -0.495485, 0.049998, 0.129101, -0.336039, 0.254239, -0.31033, 0.650645, -0.534635, -0.50301, 0.587411, -0.58087, -0.411413, 0.563364, -0.488748, 0.093516, -0.559874, 0.123496, -0.616429, 0.034799, 0.048831, 0.013434, 0.040235, 0.322313, 0.135204, 0.154062, 0.039933, 0.354586, 0.072558, 0.404004]"
FC(F)(F)c1ccc(C#Cc2nccn2C#C)cc1,"[-0.255237, 0.763871, -0.253331, -0.260488, -0.124431, -0.082073, -0.111228, 0.125739, -0.044898, -0.192304, 0.333545, -0.497844, -0.007753, -0.088973, 0.028749, 0.095391, -0.387414, -0.109238, -0.086164, 0.133213, 0.137505, 0.141786, 0.173195, 0.296959, 0.133626, 0.137799]"
Cc1noc2nc(-c3ccccc3Cl)oc(=O)c12,"[-0.40164, 0.32928, -0.310046, -0.067514, 0.430758, -0.502738, 0.498302, -0.100531, -0.084477, -0.096467, -0.050657, -0.156169, 0.139606, -0.107086, -0.294339, 0.64802, -0.53978, -0.336659, 0.156136, 0.156136, 0.156136, 0.138208, 0.123156, 0.126968, 0.145397]"
O=C([O-])C1C(O)C[NH+](Cc2ccccc2)CC1O,"[-0.754691, 0.706169, -0.75236, -0.291677, 0.235481, -0.637645, -0.116131, 0.012853, -0.096297, 0.060001, -0.143449, -0.093289, -0.097362, -0.093289, -0.143449, -0.116131, 0.235481, -0.637645, 0.129346, 0.053999, 0.389948, 0.132411, 0.132411, 0.32337, 0.137092, 0.137092, 0.123205, 0.110784, 0.111016, 0.110784, 0.123205, 0.132411, 0.132411, 0.053999, 0.389948]"
COCCN(c1ccncc1)S(=O)(=O)C(C)C(F)(F)F,"[-0.133105, -0.286479, 0.044766, -0.052853, -0.285337, 0.263563, -0.248285, 0.126786, -0.479629, 0.126786, -0.248285, 1.141422, -0.554876, -0.554876, -0.302415, -0.331943, 0.785426, -0.246178, -0.246178, -0.246178, 0.093223, 0.093223, 0.093223, 0.072007, 0.072007, 0.111544, 0.111544, 0.130314, 0.098606, 0.098606, 0.130314, 0.199233, 0.141341, 0.141341, 0.141341]"
CC(C)(O)c1nnc2ccc(-c3ccccc3)nn12,"[-0.435196, 0.394119, -0.435196, -0.666627, 0.176463, -0.345911, -0.402106, 0.256659, -0.104953, -0.144919, 0.19688, 0.018812, -0.125999, -0.092799, -0.090086, -0.092799, -0.125999, -0.241301, 0.105205, 0.130413, 0.130413, 0.130413, 0.130413, 0.130413, 0.130413, 0.46289, 0.17426, 0.160872, 0.117828, 0.113817, 0.11196, 0.113817, 0.117828]"
c1ccc(C2[NH2+]CCc3nc4ccccc4n32)cc1,"[-0.085613, -0.089187, -0.127801, -0.006718, 0.188466, -0.2311, 0.011306, -0.249727, 0.351097, -0.586232, 0.159133, -0.162128, -0.112948, -0.09944, -0.178417, 0.091973, -0.149757, -0.127801, -0.089187, 0.111829, 0.112893, 0.123017, 0.135838, 0.376597, 0.376597, 0.121015, 0.121015, 0.149214, 0.149214, 0.126705, 0.110863, 0.111731, 0.131645, 0.123017, 0.112893]"
Cc1c(Cl)c(C(O)C2CCCO2)cc2c1NC(=O)C2C,"[-0.361615, 0.021895, 0.055574, -0.096657, -0.053922, 0.17331, -0.648449, 0.162712, -0.189002, -0.15139, 0.081278, -0.395665, -0.165268, -0.016023, 0.124111, -0.410497, 0.584916, -0.664238, -0.074115, -0.33303, 0.126961, 0.126961, 0.126961, 0.049502, 0.43343, 0.041619, 0.087888, 0.087888, 0.085609, 0.085609, 0.055423, 0.055423, 0.131795, 0.386602, 0.123408, 0.116999, 0.116999, 0.116999]"
CCc1nc(CC(C)NC(C)=O)n(CC(=O)[O-])n1,"[-0.308505, -0.158294, 0.370731, -0.60371, 0.326532, -0.290286, 0.23528, -0.398318, -0.452265, 0.672602, -0.48284, -0.766399, 0.110565, -0.205421, 0.722363, -0.832808, -0.775229, -0.478646, 0.105385, 0.105385, 0.105385, 0.102971, 0.102971, 0.123765, 0.123765, 0.070362, 0.119311, 0.119311, 0.119311, 0.362534, 0.159722, 0.159722, 0.159722, 0.137515, 0.137515]"
O=C1CCCCC1C1(O)C(=O)Nc2ccc(Br)cc21,"[-0.535159, 0.533319, -0.266941, -0.106477, -0.132191, -0.142765, -0.176373, 0.206519, -0.597504, 0.504969, -0.613382, -0.407593, 0.201931, -0.176358, -0.120357, 0.086811, -0.151269, -0.136052, -0.083938, 0.116248, 0.116248, 0.081851, 0.081851, 0.08202, 0.08202, 0.089366, 0.089366, 0.112929, 0.449713, 0.404505, 0.145224, 0.133533, 0.127935]"
S(=O)(=O)(c1ccc(F)cc1)C[C@@]1(C)OO[C@@H]2[C@](O)(C)CC[C@H]1C2,"[1.155292, -0.666609, -0.675072, -0.147188, -0.041205, -0.220304, 0.331254, -0.159382, -0.219935, -0.043155, -0.424043, 0.32959, -0.438958, -0.230716, -0.173049, 0.099634, 0.352789, -0.687806, -0.439907, -0.21618, -0.142813, -0.047203, -0.223918, 0.136763, 0.169176, 0.168853, 0.139755, 0.195912, 0.174827, 0.124417, 0.145699, 0.133637, 0.05873, 0.453634, 0.122719, 0.121636, 0.129426, 0.097356, 0.085906, 0.084564, 0.074947, 0.092346, 0.101729, 0.116852]"
COc1ccc(S(=O)(=O)Nc2ccc[nH]c2=O)cc1,"[-0.138528, -0.217872, 0.29712, -0.218169, -0.038982, -0.172524, 1.223271, -0.659254, -0.659254, -0.534655, 0.095838, -0.130393, -0.204538, 0.061766, -0.297237, 0.471057, -0.693152, -0.038982, -0.218169, 0.112883, 0.112883, 0.112883, 0.148544, 0.1338, 0.36825, 0.156825, 0.136548, 0.130563, 0.377135, 0.1338, 0.148544]"
Brc1ccc(-c2onc3c2C[NH2+]CC3)o1,"[-0.052328, 0.206822, -0.226691, -0.172811, 0.138929, 0.120835, -0.058643, -0.348714, 0.20149, -0.117411, -0.003922, -0.179999, -0.001547, -0.202901, -0.165799, 0.183531, 0.173762, 0.127917, 0.127917, 0.369579, 0.369579, 0.119664, 0.119664, 0.135538, 0.135538]"
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,"[-0.332661, -0.013477, -0.251815, 0.360813, -0.401827, 0.108849, 0.163593, -0.63243, -0.065594, -0.195166, -0.048611, -0.128793, -0.157981, 0.528256, -0.644776, -0.277672, 0.245782, -0.3916, -0.3916, 0.136611, 0.136611, 0.094538, 0.115353, 0.115353, 0.078699, 0.058642, 0.428057, 0.089196, 0.104904, 0.104904, 0.089507, 0.114791, 0.117827, 0.055941, 0.114296, 0.114296, 0.114296, 0.114296, 0.114296, 0.114296]"
CCC(=O)c1nc2c(=O)[nH]c(N)nc2nc1SC,"[-0.307458, -0.206388, 0.476027, -0.520672, 0.018256, -0.25912, -0.053647, 0.567128, -0.640708, -0.464011, 0.652874, -0.664071, -0.660739, 0.388721, -0.42052, 0.192105, 0.001527, -0.355648, 0.106283, 0.106283, 0.106283, 0.118528, 0.118528, 0.415269, 0.416751, 0.416751, 0.150555, 0.150555, 0.150555]"
S1C(SCc2ccccc2)=C(C#N)C(=O)NC1C,"[-0.018744, 0.05355, -0.059278, -0.183258, 0.108713, -0.150067, -0.094927, -0.09935, -0.090136, -0.148207, -0.159358, 0.339893, -0.505919, 0.582936, -0.666801, -0.422208, 0.214661, -0.38921, 0.129918, 0.124705, 0.115253, 0.110339, 0.108881, 0.106742, 0.115106, 0.371227, 0.086464, 0.1455, 0.131979, 0.141596]"
Cn1cc(N)cc1C(=O)c1cccc(Br)c1,"[-0.225233, 0.066403, -0.200065, 0.225267, -0.741306, -0.335674, -0.030884, 0.411922, -0.581111, -0.015219, -0.100368, -0.06722, -0.120627, 0.117922, -0.135137, -0.158783, 0.121098, 0.121098, 0.121098, 0.153699, 0.35052, 0.35052, 0.156246, 0.120982, 0.122338, 0.137462, 0.135054]"
O=C(OCc1ccccc1)[C@@H]([N@@H+]1[C@@H](C(=O)OC)C1)CC(C)C,"[-0.556427, 0.580715, -0.274117, 0.01977, 0.064973, -0.141667, -0.091656, -0.099067, -0.090188, -0.148396, -0.00725, -0.015034, -0.082688, 0.603736, -0.552909, -0.225875, -0.135297, -0.127335, -0.22112, 0.11592, -0.357879, -0.376226, 0.089717, 0.099295, 0.111884, 0.109539, 0.106958, 0.106737, 0.116154, 0.173019, 0.355102, 0.18308, 0.128798, 0.117606, 0.11838, 0.198601, 0.181905, 0.11392, 0.110935, 0.047751, 0.108722, 0.107873, 0.104833, 0.106272, 0.105003, 0.115937]"
CCN(C(=O)[O-])c1ncc(Br)cc1C(C)(C)C,"[-0.350918, 0.05458, -0.318212, 0.793279, -0.824045, -0.856746, 0.307964, -0.422456, 0.04866, 0.061551, -0.125455, -0.1266, -0.022029, 0.2531, -0.386349, -0.386349, -0.386349, 0.109838, 0.109838, 0.109838, 0.058565, 0.058565, 0.110558, 0.133609, 0.110618, 0.110618, 0.110618, 0.110618, 0.110618, 0.110618, 0.110618, 0.110618, 0.110618]"
O=C1C(C=NCC2CC[NH2+]CC2)=C(O)CC(C)(C)C1,"[-0.639128, 0.506159, -0.294895, 0.175676, -0.416165, -0.019918, 0.007137, -0.191831, -0.002784, -0.193217, 0.002493, -0.197496, 0.412115, -0.472942, -0.310825, 0.259127, -0.392067, -0.389847, -0.319708, 0.069255, 0.06643, 0.075155, 0.059783, 0.098064, 0.095796, 0.104557, 0.099895, 0.370089, 0.370098, 0.102332, 0.098493, 0.096878, 0.102171, 0.470262, 0.136625, 0.137632, 0.107021, 0.117861, 0.116413, 0.113074, 0.116009, 0.111132, 0.116414, 0.126678]"
CC1C[NH2+]C(c2ccc(Br)s2)CO1,"[-0.413282, 0.230247, -0.086365, -0.216998, 0.081839, -0.046438, -0.141154, -0.158415, 0.007519, -0.0518, 0.057004, -0.000402, -0.344329, 0.127445, 0.127445, 0.127445, 0.061141, 0.131336, 0.131336, 0.368123, 0.368123, 0.140482, 0.1563, 0.15544, 0.093979, 0.093979]"
Clc1c(Oc2c(CC([O-])=O)cccc2)c([N+]([O-])=O)cc(Cl)c1,"[-0.04097, 0.073184, 0.154518, -0.234901, 0.180463, 0.035711, -0.317958, 0.756353, -0.843056, -0.835311, -0.125468, -0.114956, -0.078001, -0.208553, -0.006713, 0.610988, -0.39139, -0.368905, -0.186782, 0.174586, -0.106087, -0.184074, 0.116966, 0.115137, 0.108873, 0.111361, 0.114041, 0.129589, 0.182576, 0.178777]"
C[NH+](CCOCC1CC1)CN1C(=O)C2CCCC12,"[-0.254672, 0.010729, -0.083366, 0.031907, -0.317004, 0.042726, -0.05167, -0.236268, -0.244596, 0.067194, -0.255271, 0.525439, -0.563469, -0.156683, -0.140186, -0.119753, -0.178956, 0.091247, 0.148583, 0.143173, 0.160176, 0.319814, 0.116429, 0.126092, 0.090487, 0.083438, 0.062599, 0.070985, 0.093522, 0.115136, 0.1141, 0.110944, 0.1164, 0.135573, 0.111164, 0.131012, 0.082901, 0.08643, 0.081779, 0.080353, 0.089431, 0.085419, 0.076712]"
OC(c1ccccc1F)c1c(F)ccc(F)c1F,"[-0.611954, 0.242096, -0.101637, -0.107841, -0.123202, -0.068987, -0.233114, 0.250006, -0.152996, -0.185065, 0.269374, -0.145553, -0.223146, -0.170541, 0.1584, -0.138267, 0.152548, -0.124275, 0.442393, 0.067439, 0.116586, 0.110506, 0.110349, 0.147456, 0.160064, 0.15936]"
NC(=O)CC(c1ccc(Br)s1)C1CC1,"[-0.701076, 0.677984, -0.717999, -0.314654, 0.018829, 0.02034, -0.169371, -0.16865, -0.004233, -0.07222, 0.039108, -0.026445, -0.239037, -0.24192, 0.383739, 0.383739, 0.125759, 0.125759, 0.078177, 0.143049, 0.15214, 0.077115, 0.107467, 0.107467, 0.107467, 0.107467]"
CCC(CC)(Cc1nncn1C1CCCC1)C(=O)[O-],"[-0.330302, -0.11997, 0.015263, -0.113859, -0.323156, -0.256579, 0.310285, -0.414784, -0.385903, 0.112744, -0.085698, 0.131223, -0.177007, -0.120888, -0.118631, -0.181537, 0.687581, -0.826379, -0.813894, 0.112769, 0.10727, 0.101033, 0.082683, 0.066497, 0.075241, 0.068409, 0.093292, 0.108534, 0.10293, 0.114774, 0.11852, 0.151595, 0.057758, 0.093708, 0.090653, 0.075717, 0.065547, 0.069986, 0.074143, 0.093321, 0.087107]"
CCC1CN(C(=O)c2cccn2Cc2cccnc2)CC1[NH+](C)C,"[-0.317201, -0.126621, -0.034527, -0.072844, -0.143552, 0.453356, -0.61127, -0.030068, -0.199794, -0.205625, -0.079279, 0.020208, -0.067889, 0.037806, -0.092639, -0.135372, 0.096537, -0.427983, 0.066636, -0.085603, 0.054042, 0.051838, -0.245994, -0.245994, 0.105628, 0.105628, 0.105628, 0.08967, 0.08967, 0.086251, 0.083574, 0.083574, 0.140034, 0.134547, 0.134854, 0.109253, 0.109253, 0.129923, 0.129148, 0.092168, 0.085976, 0.109184, 0.109184, 0.112514, 0.321204, 0.145828, 0.145828, 0.145828, 0.145828, 0.145828, 0.145828]"
BrC[C@]1(C)S(=O)(=O)[C@@H]2N(C(=O)C2)[C@H]1C([O-])=O,"[-0.15406, -0.142479, 0.039647, -0.383696, 1.074866, -0.607379, -0.635284, -0.047087, -0.287403, 0.609318, -0.580593, -0.306576, -0.051622, 0.663193, -0.786168, -0.721148, 0.146438, 0.165635, 0.149825, 0.14717, 0.134909, 0.144755, 0.165452, 0.16462, 0.09767]"
C#CCN(CC#C)C(=O)CC(O)(c1ccc(C)o1)C(F)(F)F,"[-0.386686, -0.009104, -0.005402, -0.166595, -0.005402, -0.009104, -0.386686, 0.548088, -0.626655, -0.340045, 0.156379, -0.576737, 0.092224, -0.201948, -0.287863, 0.294773, -0.413279, -0.195847, 0.695499, -0.246817, -0.246817, -0.246817, 0.280635, 0.12879, 0.12879, 0.12879, 0.12879, 0.280635, 0.155661, 0.155661, 0.436657, 0.16301, 0.160088, 0.139111, 0.139111, 0.139111]"
O=C(Nc1cc[nH+]cc1)N(CC1(O)CCCC1)CC1(O)CCCC1,"[-0.657057, 0.632863, -0.426556, 0.346012, -0.251525, 0.111033, -0.167319, 0.106193, -0.253122, -0.165172, -0.148258, 0.35618, -0.649547, -0.203249, -0.114665, -0.113512, -0.228626, -0.109283, 0.346348, -0.639651, -0.231462, -0.116967, -0.106349, -0.217623, 0.347035, 0.158318, 0.16322, 0.383039, 0.160388, 0.184904, 0.103694, 0.118288, 0.43187, 0.09265, 0.074944, 0.069832, 0.06743, 0.065903, 0.068798, 0.089397, 0.094588, 0.087151, 0.092107, 0.42273, 0.092538, 0.091135, 0.071203, 0.066911, 0.064719, 0.065441, 0.087119, 0.08596]"
CC(NC(=O)C1CCN1C(=O)c1ccccc1)c1ccccc1,"[-0.393715, 0.18283, -0.434193, 0.549271, -0.660752, 0.01076, -0.185072, -0.019212, -0.194466, 0.515032, -0.677654, -0.047052, -0.110736, -0.091398, -0.084418, -0.091398, -0.110736, 0.043032, -0.149352, -0.091278, -0.113258, -0.091278, -0.149352, 0.120294, 0.120294, 0.120294, 0.060925, 0.324554, 0.111614, 0.11311, 0.11311, 0.091194, 0.091194, 0.118166, 0.113109, 0.111688, 0.113109, 0.118166, 0.11663, 0.106028, 0.108259, 0.106028, 0.11663]"
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,"[-0.280054, -0.14217, 0.363954, -0.386039, 0.104298, 0.164669, -0.642543, -0.067625, -0.195054, -0.044453, -0.124951, -0.156079, 0.535496, -0.623707, -0.262807, 0.206918, -0.203793, -0.075786, -0.18263, 0.178052, -0.374425, -0.248008, 0.143985, 0.143985, 0.125067, 0.083435, 0.063028, 0.4421, 0.090959, 0.106151, 0.106151, 0.090894, 0.113817, 0.123934, 0.126235, 0.109079, 0.108705, 0.12019, 0.12019, 0.12019, 0.118641]"
O=c1nc2nc(NCc3cccnc3)[nH]nc-2c(=O)[nH]1,"[-0.688842, 0.747032, -0.687064, 0.444293, -0.536175, 0.532875, -0.358133, -0.027642, 0.042248, -0.081953, -0.137503, 0.102536, -0.421155, 0.051168, -0.16981, -0.076332, -0.060029, 0.58259, -0.625269, -0.481022, 0.37242, 0.128878, 0.099284, 0.134287, 0.131442, 0.094358, 0.099062, 0.372823, 0.415634]"
S(=O)(=O)(c1ccc(-c2ccccc2)cc1)CP([O-])([O-])=O,"[1.116899, -0.58143, -0.61142, -0.100732, -0.084645, -0.163044, 0.039258, 0.055258, -0.156309, -0.111913, -0.171201, -0.115487, -0.156462, -0.166538, -0.08748, -0.559885, 1.33701, -0.807826, -0.846917, -0.834311, 0.111951, 0.080032, 0.090289, 0.070134, 0.059534, 0.069678, 0.087428, 0.077044, 0.102287, 0.125735, 0.133064]"
Cc1cc(C2CCC[NH2+]C2)c(Br)s1,"[-0.359298, 0.113373, -0.247072, 0.032167, -0.012019, -0.15949, -0.151683, -0.000848, -0.192336, -0.032767, -0.068279, -0.041625, 0.01039, 0.128687, 0.138241, 0.127913, 0.143463, 0.085426, 0.085078, 0.07364, 0.083489, 0.100265, 0.103476, 0.098132, 0.366603, 0.380319, 0.086285, 0.108468]"
O=C1CCCCC2(C[NH+](Cc3ccccc3)CC2c2ccccn2)N1,"[-0.745302, 0.621907, -0.262143, -0.106803, -0.125848, -0.215501, 0.252562, -0.142185, 0.056027, -0.105957, 0.065851, -0.150977, -0.092167, -0.097906, -0.092167, -0.150977, -0.069128, -0.143078, 0.245511, -0.184823, -0.029363, -0.152512, 0.099341, -0.41003, -0.466852, 0.12373, 0.12373, 0.081629, 0.081629, 0.081486, 0.081486, 0.096489, 0.096489, 0.140598, 0.140598, 0.318359, 0.137065, 0.137065, 0.125793, 0.108254, 0.108705, 0.108254, 0.125793, 0.110058, 0.110058, 0.132002, 0.135096, 0.122404, 0.127102, 0.089311, 0.359341]"
Cc1csc(N(C(=O)c2cccc(=O)n2C)c2ccccc2)n1,"[-0.387295, 0.299138, -0.314732, 0.065384, 0.285174, -0.199936, 0.488352, -0.52825, 0.057276, -0.207847, 0.014118, -0.273702, 0.505854, -0.704253, -0.018593, -0.235946, 0.1558, -0.169147, -0.073066, -0.089103, -0.073066, -0.169147, -0.491589, 0.130362, 0.130362, 0.130362, 0.189688, 0.160388, 0.137393, 0.15235, 0.133704, 0.133704, 0.133704, 0.144528, 0.114508, 0.114485, 0.114508, 0.144528]"
O=C(OC)NC(c1cc(C)ccc1)C1(C(=O)OC)C(=O)CCC1,"[-0.694509, 0.745538, -0.300371, -0.1186, -0.485181, 0.118467, 0.039441, -0.206159, 0.168643, -0.375749, -0.168657, -0.085139, -0.153645, -0.156784, 0.600192, -0.560585, -0.227909, -0.131196, 0.501458, -0.51953, -0.273608, -0.108934, -0.165021, 0.11816, 0.103548, 0.10292, 0.355231, 0.068786, 0.116184, 0.119465, 0.119903, 0.118564, 0.110063, 0.105642, 0.11685, 0.112117, 0.111992, 0.122681, 0.141216, 0.135791, 0.079804, 0.089683, 0.10216, 0.10708]"
O=c1[nH]ncc(NCC2CC23CCc2ccccc23)c1Cl,"[-0.724401, 0.486669, -0.197694, -0.207479, -0.065462, 0.210138, -0.308908, 0.004485, -0.08458, -0.29448, 0.098883, -0.159728, -0.156176, 0.065038, -0.161909, -0.122219, -0.114518, -0.152867, 0.007691, -0.149451, -0.07592, 0.365522, 0.147006, 0.345853, 0.073214, 0.073214, 0.092387, 0.122496, 0.122496, 0.080505, 0.080505, 0.085567, 0.085567, 0.112096, 0.104809, 0.104847, 0.106804]"
COc1ccc2oc(C)c(C(=O)Nc3cccc(S(C)=O)c3)c2c1,"[-0.12998, -0.251293, 0.251662, -0.233638, -0.164236, 0.167131, -0.211913, 0.326129, -0.432807, -0.283809, 0.596458, -0.608929, -0.412175, 0.263381, -0.184295, -0.061794, -0.127802, -0.02851, 0.632741, -0.470953, -0.737283, -0.227123, 0.022714, -0.258482, 0.105954, 0.105954, 0.105954, 0.132053, 0.147454, 0.155465, 0.155465, 0.155465, 0.329002, 0.122275, 0.118375, 0.116234, 0.174915, 0.174915, 0.174915, 0.156113, 0.134297]"
Cc1csc(NS(=O)(=O)c2c(C)cccc2N)n1,"[-0.391472, 0.297518, -0.33032, 0.020487, 0.371172, -0.550475, 1.235298, -0.620713, -0.620713, -0.350628, 0.204807, -0.394022, -0.219175, -0.021645, -0.24381, 0.357522, -0.639376, -0.551489, 0.129805, 0.129805, 0.129805, 0.17982, 0.390268, 0.128587, 0.128587, 0.128587, 0.119029, 0.114359, 0.143823, 0.362279, 0.362279]"
COC(=O)C=c1sc(=C(C#N)C(N)=O)n(-c2ccccc2)c1=O,"[-0.127022, -0.239994, 0.6325, -0.572795, -0.236892, -0.013321, 0.064194, 0.159615, -0.224632, 0.33482, -0.513118, 0.645716, -0.669185, -0.682235, -0.17531, 0.167776, -0.158582, -0.077638, -0.082391, -0.077638, -0.158582, 0.520878, -0.501595, 0.11689, 0.11689, 0.11689, 0.182944, 0.405295, 0.405295, 0.143609, 0.118808, 0.116398, 0.118808, 0.143609]"
CC(C)(C)c1cc(NC(=O)C2(c3cc(-c4ccco4)on3)CC2)on1,"[-0.380857, 0.221086, -0.380857, -0.380857, 0.198055, -0.355597, 0.369659, -0.461805, 0.583922, -0.649434, -0.027782, 0.205901, -0.314544, 0.179703, 0.118088, -0.190692, -0.199237, 0.047177, -0.147128, -0.054259, -0.345579, -0.216986, -0.216986, -0.119196, -0.323457, 0.115698, 0.115698, 0.115698, 0.115698, 0.115698, 0.115698, 0.115698, 0.115698, 0.115698, 0.205341, 0.4022, 0.192192, 0.163304, 0.15721, 0.138259, 0.13547, 0.13547, 0.13547, 0.13547]"
CC1(C)C(NC(=O)c2ccco2)C(C)(C)C1NC(=O)c1ccco1,"[-0.387722, 0.141217, -0.387722, 0.03608, -0.370802, 0.530941, -0.709012, 0.057999, -0.174946, -0.19803, 0.047979, -0.153275, 0.141217, -0.387722, -0.387722, 0.03608, -0.370802, 0.530941, -0.709012, 0.057999, -0.174946, -0.19803, 0.047979, -0.153275, 0.118657, 0.118657, 0.118657, 0.118657, 0.118657, 0.118657, 0.06771, 0.333825, 0.156363, 0.157141, 0.140313, 0.118657, 0.118657, 0.118657, 0.118657, 0.118657, 0.118657, 0.06771, 0.333825, 0.156363, 0.157141, 0.140313]"
O=C([O-])C1C2C[NH2+]C(c3ccc(Br)[nH]3)C12,"[-0.835885, 0.749538, -0.836803, -0.223903, -0.07847, -0.007105, -0.207329, 0.100241, 0.107599, -0.259663, -0.262635, 0.154722, -0.113295, -0.294256, -0.116953, 0.143468, 0.11876, 0.111179, 0.111179, 0.361502, 0.361502, 0.118876, 0.152322, 0.150356, 0.37402, 0.121033]"
O1OC2(O)C(C3C1(O)C(C)CCC3)CCCC2C,"[-0.260563, -0.212461, 0.428981, -0.684903, -0.095049, -0.10279, 0.432081, -0.6333, -0.046541, -0.350295, -0.146442, -0.124776, -0.135217, -0.135481, -0.125919, -0.145201, -0.02994, -0.355875, 0.447536, 0.071217, 0.073908, 0.442868, 0.075407, 0.099879, 0.109745, 0.1067, 0.076393, 0.077435, 0.065564, 0.069674, 0.078457, 0.080013, 0.074827, 0.07864, 0.073738, 0.076806, 0.0704, 0.079684, 0.075146, 0.105933, 0.105859, 0.107863]"
O=C(N(C(=O)C(C)C)/C(=N/O)c1c(OC)cccc1)C(C)C,"[-0.55245, 0.5614, -0.321865, 0.5614, -0.55245, -0.01724, -0.344733, -0.344733, 0.257217, -0.207088, -0.39176, -0.128781, 0.237974, -0.19334, -0.133725, -0.236906, -0.048268, -0.133382, -0.08771, -0.01724, -0.344733, -0.344733, 0.086369, 0.11335, 0.11335, 0.11335, 0.11335, 0.11335, 0.11335, 0.452256, 0.109026, 0.109026, 0.109026, 0.133235, 0.111367, 0.113102, 0.113173, 0.086369, 0.11335, 0.11335, 0.11335, 0.11335, 0.11335, 0.11335]"
O=C(O/N=C1\c2c(cccc2)N\C1=C1\c2c(cccc2)NC1=O)OCC,"[-0.574072, 0.755651, -0.189319, -0.125537, 0.136124, -0.092664, 0.213544, -0.201116, -0.056122, -0.13766, -0.083465, -0.332839, 0.195533, -0.206526, -0.015569, 0.190086, -0.210701, -0.087866, -0.141109, -0.125316, -0.415378, 0.548121, -0.644478, -0.321637, 0.133959, -0.375478, 0.142591, 0.110612, 0.11286, 0.118788, 0.343326, 0.133042, 0.110612, 0.103673, 0.078312, 0.382547, 0.08021, 0.08021, 0.122351, 0.122351, 0.122351]"
[NH3+]CC(C(=O)[O-])c1cccc(Br)c1O,"[-0.444912, 0.037214, -0.170443, 0.695798, -0.805364, -0.781414, -0.013011, -0.12621, -0.113206, -0.129893, -0.028367, -0.110777, 0.225223, -0.490569, 0.404653, 0.368608, 0.38917, 0.094226, 0.094547, 0.11903, 0.115669, 0.113155, 0.129056, 0.427817]"
C#CCC([NH3+])C(=O)NCc1cccc(F)c1Cl,"[-0.411158, 0.025122, -0.170745, 0.071293, -0.443707, 0.531826, -0.633929, -0.40336, -0.002791, 0.043876, -0.154847, -0.06076, -0.213253, 0.243059, -0.147597, -0.027321, -0.075501, 0.279342, 0.152198, 0.152198, 0.141631, 0.395574, 0.395574, 0.395574, 0.331062, 0.089854, 0.089854, 0.128526, 0.122245, 0.156163]"
O=C(Nc1nc2ccccc2s1)c1cnc2sccn2c1=O,"[-0.599091, 0.58515, -0.403034, 0.368344, -0.519827, 0.196358, -0.172268, -0.096246, -0.107748, -0.124742, -0.026388, -0.012056, -0.298185, 0.189029, -0.450137, 0.290044, 0.157157, -0.190139, 0.00793, -0.099259, 0.52088, -0.551977, 0.346385, 0.130036, 0.11107, 0.114179, 0.125568, 0.120674, 0.219972, 0.168321]"
CSc1cnn(-c2ccccc2)c(=O)c1Cl,"[-0.347481, -0.062285, 0.016509, 0.012298, -0.19422, 0.056655, 0.157118, -0.175951, -0.08107, -0.100173, -0.08107, -0.175951, 0.432722, -0.582213, -0.004297, -0.040866, 0.148017, 0.148017, 0.148017, 0.137447, 0.123249, 0.11515, 0.111979, 0.11515, 0.123249]"
O=C1N(C)[C](NN)N=C(c2c(OC)c(OC)ccc2)[C]1C#N,"[-0.632123, 0.530946, -0.124147, -0.210778, 0.487589, -0.212847, -0.550065, -0.562232, 0.32448, -0.091344, 0.125444, -0.20457, -0.126821, 0.151322, -0.188032, -0.138991, -0.219094, -0.096783, -0.144586, -0.288845, 0.37434, -0.568216, 0.124352, 0.124352, 0.124352, 0.346105, 0.330632, 0.330632, 0.098879, 0.098879, 0.098879, 0.106831, 0.106831, 0.106831, 0.134664, 0.115212, 0.117923]"
CCC1Oc2ccc(C(O)c3ccco3)cc2NC1=O,"[-0.319093, -0.127089, 0.082294, -0.263936, 0.159978, -0.193675, -0.13967, 0.035133, 0.167919, -0.621734, 0.14247, -0.247675, -0.205011, 0.008662, -0.167786, -0.228428, 0.127575, -0.392763, 0.545051, -0.659485, 0.104474, 0.104474, 0.104474, 0.086233, 0.086233, 0.092385, 0.140555, 0.113374, 0.061901, 0.434498, 0.151758, 0.147681, 0.12539, 0.148019, 0.395813]"
Fc1ccc(C(CC(F)(F)F)Nc2ncnc3oncc23)cc1,"[-0.173448, 0.298798, -0.230472, -0.108567, 0.009466, 0.162119, -0.412971, 0.798917, -0.261237, -0.261237, -0.261237, -0.365831, 0.433026, -0.494096, 0.314162, -0.553254, 0.405354, -0.100398, -0.267618, 0.051191, -0.231942, -0.108567, -0.230472, 0.148061, 0.127906, 0.062218, 0.169905, 0.169905, 0.34491, 0.102098, 0.187344, 0.127906, 0.148061]"
O=C1COCC2(c3ccc(Cl)cc3Cl)[NH2+]CCN12,"[-0.634024, 0.524894, -0.096475, -0.252459, -0.072991, 0.27733, -0.100164, -0.091083, -0.155454, 0.184324, -0.116386, -0.225072, 0.147029, -0.088997, -0.256243, -0.009491, -0.025046, -0.24314, 0.131799, 0.131799, 0.128579, 0.128579, 0.157582, 0.146077, 0.164571, 0.383149, 0.383149, 0.134345, 0.134345, 0.104737, 0.104737]"
CC1CCC(C(C)C)c2[nH]c(=O)c(C#N)c(C#N)c21,"[-0.370798, 0.058401, -0.154927, -0.148528, -0.091964, 0.108358, -0.367026, -0.367026, 0.254005, -0.337691, 0.552299, -0.665548, -0.158142, 0.322207, -0.475166, 0.068136, 0.301135, -0.408819, -0.076714, 0.113855, 0.113855, 0.113855, 0.066584, 0.082743, 0.082743, 0.087037, 0.087037, 0.104982, 0.054287, 0.109254, 0.109254, 0.109254, 0.109254, 0.109254, 0.109254, 0.395309]"
O1c2c(cccc2)OCC1COCC(O)C[N+]1(C)CCOCC1,"[-0.285809, 0.147395, 0.141561, -0.20063, -0.110511, -0.109776, -0.199449, -0.266723, -0.016763, 0.133208, 0.000563, -0.298816, -0.017675, 0.200825, -0.590401, -0.14951, 0.213059, -0.282758, -0.094302, 0.048269, -0.325853, 0.046114, -0.122068, 0.135075, 0.106463, 0.105957, 0.135074, 0.112626, 0.093269, 0.071364, 0.079208, 0.080726, 0.080541, 0.084761, 0.054996, 0.411286, 0.144424, 0.136534, 0.158512, 0.156136, 0.144259, 0.113548, 0.12188, 0.069549, 0.097149, 0.078475, 0.084812, 0.135047, 0.148379]"
O=C1c2c(ccc(OC)c2)C(=O)C2=C1OC(C)(C)C=C2,"[-0.48766, 0.385731, -0.024301, -0.099554, -0.043927, -0.216217, 0.283644, -0.216339, -0.13804, -0.191324, 0.428929, -0.553927, -0.138047, 0.163192, -0.234162, 0.399176, -0.433734, -0.433734, -0.169175, -0.098023, 0.12093, 0.147885, 0.112768, 0.112768, 0.112768, 0.140763, 0.134443, 0.134443, 0.134443, 0.134443, 0.134443, 0.134443, 0.146457, 0.116491]"
COc1ccc(-n2nc(C#N)c(N)c(C#N)c2=O)cc1,"[-0.133929, -0.236449, 0.266584, -0.211955, -0.141526, 0.114554, 0.066638, -0.139417, 0.028106, 0.293591, -0.441215, 0.299643, -0.557292, -0.266646, 0.356302, -0.5058, 0.465838, -0.562075, -0.141526, -0.211955, 0.109361, 0.109361, 0.109361, 0.138707, 0.130571, 0.395944, 0.395944, 0.130571, 0.138707]"
Fc1ccc(Cc2oc(/C(O)=C/C(=O)c3n[nH]cn3)cc2)cc1,"[-0.173858, 0.294478, -0.232841, -0.120111, 0.09096, -0.252377, 0.277911, -0.185792, 0.073297, 0.354385, -0.465373, -0.413398, 0.437999, -0.627823, 0.204958, -0.360262, -0.07881, 0.173874, -0.492935, -0.147788, -0.255536, -0.120111, -0.232841, 0.147982, 0.121028, 0.126978, 0.126978, 0.456436, 0.133183, 0.37827, 0.160428, 0.170527, 0.161178, 0.121028, 0.147982]"
CCCC(C)(C[NH3+])C1CS(=O)(=O)c2ccccc21,"[-0.318269, -0.087295, -0.195319, 0.129631, -0.412242, -0.031821, -0.440489, -0.04649, -0.357589, 1.171592, -0.681183, -0.681183, -0.165723, -0.066893, -0.094407, -0.060605, -0.129479, 0.076824, 0.100889, 0.100889, 0.100889, 0.073107, 0.073107, 0.079919, 0.079919, 0.124834, 0.124834, 0.124834, 0.118934, 0.118934, 0.395219, 0.395219, 0.395219, 0.106744, 0.18305, 0.18305, 0.131759, 0.126556, 0.122532, 0.130501]"
CNC(=O)C(CC(C)C)NC(=O)C(C)([NH3+])C1CC1,"[-0.159321, -0.343741, 0.525135, -0.653674, 0.036457, -0.212482, 0.126553, -0.365358, -0.365358, -0.397612, 0.506753, -0.608779, 0.208076, -0.42149, -0.496264, -0.105671, -0.223235, -0.223235, 0.105858, 0.105858, 0.105858, 0.345922, 0.094573, 0.092773, 0.092773, 0.039881, 0.105973, 0.105973, 0.105973, 0.105973, 0.105973, 0.105973, 0.286942, 0.146465, 0.146465, 0.146465, 0.406831, 0.406831, 0.406831, 0.115449, 0.122908, 0.122908, 0.122908, 0.122908]"
CNCc1cc(C)ccc1S(=O)(=O)CC(C)C,"[-0.170821, -0.438287, -0.036827, 0.116791, -0.201224, 0.203654, -0.381218, -0.159873, -0.072299, -0.197171, 1.15474, -0.711013, -0.65954, -0.362744, 0.149473, -0.364123, -0.370001, 0.074955, 0.093627, 0.092849, 0.289656, 0.070819, 0.088958, 0.10494, 0.127957, 0.1264, 0.129607, 0.129559, 0.124657, 0.17364, 0.157265, 0.04668, 0.116782, 0.110195, 0.113228, 0.117142, 0.113674, 0.097889]"
CCOC(=O)C(C)C1(C(=O)OCC)CCCCC1=O,"[-0.367591, 0.127007, -0.298883, 0.61575, -0.581217, -0.095532, -0.348182, -0.114096, 0.606033, -0.597001, -0.254439, 0.118246, -0.3657, -0.169624, -0.128498, -0.1124, -0.263386, 0.494315, -0.537001, 0.120608, 0.120608, 0.120608, 0.070904, 0.070904, 0.10542, 0.124431, 0.124431, 0.124431, 0.076474, 0.076474, 0.120608, 0.120608, 0.120608, 0.093391, 0.093391, 0.077924, 0.077924, 0.080463, 0.080463, 0.135762, 0.135762]"
C[NH+]1CCCC1(Cc1ccccc1)C(=O)Nc1ncc[nH]1,"[-0.237954, -0.001182, -0.024806, -0.13105, -0.211854, 0.106981, -0.263541, 0.110519, -0.159455, -0.08992, -0.104438, -0.08992, -0.159455, 0.523835, -0.573785, -0.434264, 0.493103, -0.590133, -0.063529, -0.064899, -0.303749, 0.140635, 0.140635, 0.140635, 0.33782, 0.106249, 0.106249, 0.093092, 0.093092, 0.12242, 0.12242, 0.135454, 0.135454, 0.122849, 0.107041, 0.10524, 0.107041, 0.122849, 0.37603, 0.129545, 0.138421, 0.386327]"
CC(C)(C)n1c(NC(=O)C2CCC2)nc2ccccc12,"[-0.418241, 0.368735, -0.418241, -0.418241, -0.198658, 0.487857, -0.450423, 0.605736, -0.616401, -0.116101, -0.141129, -0.13118, -0.141129, -0.616653, 0.150792, -0.17242, -0.116439, -0.115858, -0.187353, 0.106275, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.130907, 0.306574, 0.103038, 0.084992, 0.084992, 0.076477, 0.076477, 0.084992, 0.084992, 0.123007, 0.105079, 0.109096, 0.121188]"
O=C1Nc2c(c(C)c(O)cc2)Oc2c1c(OC)c(C)c(OC)c2,"[-0.67178, 0.587191, -0.397336, 0.100901, 0.112718, -0.046374, -0.33461, 0.270396, -0.557964, -0.252943, -0.156678, -0.258343, 0.281489, -0.29189, 0.226342, -0.270741, -0.122549, -0.07627, -0.341335, 0.259216, -0.195772, -0.132871, -0.356241, 0.363343, 0.119561, 0.119561, 0.119561, 0.474128, 0.144161, 0.137609, 0.099319, 0.099319, 0.099319, 0.120435, 0.120435, 0.120435, 0.111016, 0.111016, 0.111016, 0.155209]"
O=c1cnc(-c2ccc(C(F)(F)F)cc2)cn1O,"[-0.645779, 0.407122, -0.03397, -0.322199, 0.12591, 0.047959, -0.12088, -0.082014, -0.144115, 0.767201, -0.259343, -0.259343, -0.259343, -0.082014, -0.12088, -0.076928, 0.178082, -0.400524, 0.135528, 0.124525, 0.130722, 0.130722, 0.124525, 0.190924, 0.444111]"
CC(C)(Br)C1[NH2+]CCc2c(O)cc(O)cc21,"[-0.425759, 0.265624, -0.408157, -0.22055, 0.049902, -0.230087, -0.000556, -0.166707, -0.104778, 0.318775, -0.538665, -0.408918, 0.363467, -0.572572, -0.323031, 0.042615, 0.138969, 0.138969, 0.138969, 0.138969, 0.138969, 0.138969, 0.127835, 0.359024, 0.359024, 0.111088, 0.111088, 0.099914, 0.099914, 0.468222, 0.178172, 0.477812, 0.133491]"
COc1c(Br)c2c(c(OC)c1OC)CC(C)[NH2+]C2,"[-0.124227, -0.23611, 0.121108, -0.063907, -0.098583, 0.003528, -0.048448, 0.12888, -0.182321, -0.135122, 0.033043, -0.215296, -0.133346, -0.21277, 0.202797, -0.398361, -0.233505, -0.024627, 0.110085, 0.099789, 0.097127, 0.106703, 0.103367, 0.103247, 0.100333, 0.112375, 0.098168, 0.111668, 0.109544, 0.090574, 0.127554, 0.133222, 0.125144, 0.38038, 0.373664, 0.121656, 0.11267]"
OCc1cc(I)c(O)c(Cl)n1,"[-0.616457, 0.068412, 0.224181, -0.203234, 0.002963, -0.03622, 0.202084, -0.49299, 0.171558, -0.097185, -0.404507, 0.415366, 0.081061, 0.081061, 0.155627, 0.448278]"
O=C([O-])C1C[NH2+]CCN1S(=O)(=O)c1nc2ccccc2s1,"[-0.725856, 0.672945, -0.807273, -0.028352, -0.04536, -0.178289, -0.027374, -0.063851, -0.27853, 1.121022, -0.604855, -0.604855, 0.012551, -0.319138, 0.178353, -0.150701, -0.09277, -0.081428, -0.127353, -0.010774, 0.100547, 0.11065, 0.116405, 0.116405, 0.368154, 0.368154, 0.106764, 0.106764, 0.126716, 0.126716, 0.13897, 0.118251, 0.12159, 0.135801]"
Clc1cc2n3ncc(C(=O)NC=NO)c3n[n+]([O-])c2cc1,"[-0.085217, 0.202929, -0.22352, 0.165155, 0.08987, -0.303497, 0.036434, -0.240974, 0.59666, -0.647707, -0.391488, 0.203794, -0.24788, -0.481291, 0.256697, -0.354171, 0.487094, -0.475607, 0.002217, -0.06795, -0.145153, 0.170735, 0.174385, 0.376198, 0.130861, 0.456766, 0.151407, 0.163254]"
O=C1C=C2c3c(cccc3OC)OC(C)(C)C2CC1,"[-0.652809, 0.536195, -0.337154, 0.180703, -0.200488, 0.270581, -0.262907, -0.016117, -0.283663, 0.265258, -0.195401, -0.12828, -0.318626, 0.366449, -0.438405, -0.421197, -0.117503, -0.130745, -0.261546, 0.137075, 0.137197, 0.116634, 0.132743, 0.104829, 0.111818, 0.105969, 0.129791, 0.13622, 0.121454, 0.130225, 0.124484, 0.128588, 0.106192, 0.091157, 0.08774, 0.123998, 0.11954]"
FC(F)(F)c1c2c(cc(C3(C)CC3)c1)[C@H]1N(C2=O)CC[NH2+]C1,"[-0.255253, 0.771354, -0.250282, -0.255852, -0.11679, -0.104202, 0.056196, -0.161554, 0.097633, 0.149226, -0.371109, -0.262243, -0.26119, -0.135846, 0.063244, -0.174542, 0.486497, -0.630229, -0.038133, -0.03132, -0.1999, -0.054345, 0.144712, 0.11109, 0.12077, 0.110822, 0.114942, 0.117845, 0.117295, 0.11825, 0.133805, 0.109737, 0.099568, 0.100014, 0.123429, 0.1288, 0.395301, 0.379215, 0.137823, 0.11522]"
O=c1[nH]cnc2[nH]c(I)nc12,"[-0.676547, 0.541089, -0.363209, 0.277417, -0.51294, 0.343848, -0.308527, 0.284596, 0.006474, -0.48293, -0.063495, 0.406646, 0.144402, 0.403176]"
Cc1scc(C[NH3+])c1-c1ccc(Br)s1,"[-0.360867, 0.060715, 0.061105, -0.277435, 0.021528, 0.026606, -0.429545, -0.065009, 0.022208, -0.162415, -0.161379, 0.002579, -0.060043, 0.032303, 0.131962, 0.137173, 0.132838, 0.186239, 0.111791, 0.113187, 0.404877, 0.392778, 0.39151, 0.13565, 0.151646]"
CCOC(=O)C(C)(C)C(O)c1ccccc1Cl,"[-0.365538, 0.123516, -0.25961, 0.595357, -0.637081, 0.045121, -0.371651, -0.371651, 0.197957, -0.603928, -0.029827, -0.120249, -0.104835, -0.079487, -0.166958, 0.12106, -0.129267, 0.119076, 0.119076, 0.119076, 0.070577, 0.070577, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.117146, 0.041128, 0.436556, 0.119516, 0.112641, 0.117542, 0.128435]"
CCOC(=O)c1c(N)ccn1Cc1cccc(C)c1,"[-0.362924, 0.126743, -0.277818, 0.568399, -0.660675, -0.217925, 0.266196, -0.68785, -0.361332, -0.020232, 0.027974, -0.072856, 0.08162, -0.163442, -0.088729, -0.172056, 0.165725, -0.376263, -0.212887, 0.11728, 0.11728, 0.11728, 0.064913, 0.064913, 0.344893, 0.344893, 0.156809, 0.124175, 0.09173, 0.09173, 0.114887, 0.106483, 0.110931, 0.118926, 0.118926, 0.118926, 0.113359]"
C[NH+](C)CCn1c(=O)c(CCC(=O)[O-])nn2c3ccccc3nc12,"[-0.243124, 0.072789, -0.243124, -0.07088, -0.0464, -0.151148, 0.445855, -0.547484, 0.104843, -0.152939, -0.275446, 0.749388, -0.817026, -0.868519, -0.168626, 0.039629, 0.060264, -0.157863, -0.103604, -0.099613, -0.162152, 0.164588, -0.547229, 0.369773, 0.144495, 0.144495, 0.144495, 0.342217, 0.144495, 0.144495, 0.144495, 0.123582, 0.123582, 0.133143, 0.133143, 0.106273, 0.106273, 0.113326, 0.113326, 0.131615, 0.114588, 0.110331, 0.129675]"
COC(=O)C1CC(n2cnnn2)CN1C(=O)OC(C)(C)C,"[-0.124412, -0.242809, 0.5756, -0.607792, 0.013668, -0.223045, 0.097382, 0.092702, 0.088708, -0.34536, -0.129851, -0.127702, -0.065123, -0.254247, 0.702458, -0.667123, -0.344159, 0.453499, -0.432494, -0.432494, -0.432494, 0.114107, 0.114107, 0.114107, 0.124362, 0.125029, 0.125029, 0.135916, 0.210627, 0.101758, 0.101758, 0.126476, 0.126476, 0.126476, 0.126476, 0.126476, 0.126476, 0.126476, 0.126476, 0.126476]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2CO)c(OC)c1,"[-0.124176, -0.228371, 0.334433, -0.411614, 0.279419, -0.205917, -0.129693, -0.230896, 0.087071, -0.005123, -0.224338, -0.180674, 0.491833, -0.65861, -0.120169, 0.121397, -0.63082, 0.279419, -0.205917, -0.129693, -0.411614, 0.10868, 0.10868, 0.10868, 0.148153, 0.110428, 0.110428, 0.110428, 0.123322, 0.36942, 0.072145, 0.072145, 0.382112, 0.110428, 0.110428, 0.110428, 0.148153]"
NC(=O)c1ccccc1Sc1nccnc1Cl,"[-0.672795, 0.619891, -0.698464, -0.069563, -0.107211, -0.07884, -0.081466, -0.121792, 0.026781, -0.080146, 0.115138, -0.323735, 0.066881, 0.075321, -0.346013, 0.217728, -0.066682, 0.389436, 0.389436, 0.126374, 0.117788, 0.120455, 0.128794, 0.122047, 0.130637]"
Ic1ccccc1NCc1csnn1,"[-0.111259, -0.09933, -0.101807, -0.100266, -0.101807, -0.09933, 0.195475, -0.461572, -0.028308, 0.175453, -0.231756, 0.230181, -0.239213, -0.181043, 0.116117, 0.116275, 0.116117, 0.135156, 0.304629, 0.082419, 0.082419, 0.201452]"
CCOC(=O)CNn1cnc2sc(C(=O)[O-])c(C)c2c1=O,"[-0.365556, 0.127209, -0.299005, 0.6447, -0.587258, -0.180455, -0.330671, 0.003096, 0.197033, -0.45648, 0.185136, 0.057454, -0.195741, 0.706949, -0.828058, -0.785313, 0.17502, -0.356218, -0.212138, 0.495082, -0.594511, 0.122812, 0.11859, 0.118933, 0.072807, 0.069929, 0.146545, 0.123828, 0.296063, 0.161182, 0.124356, 0.119457, 0.125223]"
CCOc1ccc(-c2noc(Cl)c2C(=O)OC)cc1,"[-0.36516, 0.119338, -0.276777, 0.280586, -0.231926, -0.079689, -0.011839, 0.211034, -0.295576, -0.062042, 0.283985, 0.005469, -0.283547, 0.640604, -0.57936, -0.254358, -0.129555, -0.079689, -0.231926, 0.11686, 0.11686, 0.11686, 0.067792, 0.067792, 0.13619, 0.117789, 0.115436, 0.115436, 0.115436, 0.117789, 0.13619]"
O=C1c2c3c(cc(O)c2[C@H](O)[C@@H]2O[C@H]12)-c1c2c-3ccc(O)c2c(O)cc1,"[-0.513003, 0.450717, -0.103562, -0.013028, 0.04764, -0.256416, 0.28816, -0.50781, -0.137091, 0.20013, -0.633044, 0.066107, -0.312581, -0.022164, -0.036238, 0.005886, -0.032154, -0.076252, -0.254408, 0.326771, -0.524031, -0.172989, 0.326771, -0.524031, -0.275501, -0.067365, 0.155999, 0.466386, 0.058224, 0.396888, 0.118479, 0.13408, 0.111508, 0.140134, 0.454699, 0.454699, 0.140134, 0.118255]"
Cc1cc(SCC#N)n2ncc(-c3ccccc3)c2n1,"[-0.41062, 0.370389, -0.299945, 0.154752, -0.018659, -0.220905, 0.397283, -0.514575, 0.096868, -0.339455, -0.003052, -0.144432, 0.091213, -0.148481, -0.096994, -0.109733, -0.097813, -0.149617, 0.249774, -0.448402, 0.137471, 0.13993, 0.140152, 0.174706, 0.162598, 0.207227, 0.14677, 0.112846, 0.104982, 0.1056, 0.108619, 0.1015]"
O(c1nn(C(C)(C)C)cc1)CC[NH+]1CCOCC1,"[-0.261711, 0.333505, -0.434021, 0.111779, 0.332465, -0.412936, -0.4022, -0.41432, -0.056543, -0.370961, 0.040082, -0.103012, -0.000183, -0.090626, 0.046461, -0.354385, 0.044522, -0.083377, 0.121615, 0.130544, 0.120777, 0.120823, 0.113162, 0.129297, 0.118671, 0.121254, 0.126199, 0.137943, 0.16725, 0.094834, 0.104757, 0.152322, 0.105598, 0.317297, 0.146625, 0.129907, 0.099333, 0.068837, 0.09676, 0.071968, 0.140891, 0.138797]"
CCN(CC)c1nc(C(C)(C)C)nc(=O)n1-c1ccccc1,"[-0.357046, 0.02414, -0.127704, 0.02414, -0.357046, 0.472651, -0.525482, 0.460911, 0.185349, -0.374901, -0.374901, -0.374901, -0.659312, 0.691121, -0.695917, -0.262961, 0.183747, -0.161968, -0.075539, -0.095495, -0.075539, -0.161968, 0.114257, 0.114257, 0.114257, 0.082786, 0.082786, 0.082786, 0.082786, 0.114257, 0.114257, 0.114257, 0.112144, 0.112144, 0.112144, 0.112144, 0.112144, 0.112144, 0.112144, 0.112144, 0.112144, 0.136021, 0.113631, 0.113332, 0.113631, 0.136021]"
Cc1nc(Cc2noc(SCC(=O)[O-])n2)cs1,"[-0.405627, 0.286607, -0.4956, 0.246898, -0.261968, 0.40102, -0.330607, -0.069909, 0.340158, 0.03488, -0.309901, 0.75546, -0.813093, -0.813387, -0.542631, -0.286732, 0.046165, 0.148972, 0.148972, 0.148972, 0.145393, 0.145393, 0.150386, 0.150386, 0.179796]"
COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.131075, -0.227875, 0.6213, -0.604729, -0.194107, -0.061751, 0.052777, 0.231885, -0.3868, -0.3868, -0.3868, -0.16237, 0.020324, -0.186399, 0.489697, -0.639492, -0.176272, -0.199368, 0.591173, -0.660547, -0.11423, -0.200968, 0.286654, -0.589627, 0.358265, 0.118317, 0.118317, 0.118317, 0.167431, 0.167431, 0.117884, 0.117884, 0.117884, 0.117884, 0.117884, 0.117884, 0.117884, 0.117884, 0.117884, 0.162387, 0.121864, 0.121864, 0.121864, 0.126128, 0.126128, 0.126128]"
O=C1n2c3c(cc(O)cc3)c3c2[C@H]2[C@@](CC)(C1)CCC[C@H]2[C@H]([NH3+])C3,"[-0.594043, 0.588027, -0.173851, 0.097717, 0.005023, -0.273662, 0.325118, -0.587716, -0.256101, -0.1443, -0.046587, 0.075982, -0.08912, 0.143177, -0.147155, -0.322037, -0.342854, -0.176351, -0.118372, -0.161621, -0.042956, 0.158725, -0.469086, -0.204789, 0.136801, 0.475402, 0.142676, 0.122267, 0.083073, 0.082072, 0.075755, 0.110338, 0.099652, 0.101867, 0.143189, 0.129164, 0.07932, 0.083127, 0.078582, 0.07795, 0.080973, 0.085904, 0.076102, 0.080832, 0.410458, 0.397562, 0.381223, 0.108017, 0.114525]"
[O-][N+](=O)c1c(O)c([N+]([O-])=O)cc(CC([NH3+])C([O-])=O)c1,"[-0.414008, 0.605518, -0.393201, -0.06453, 0.288967, -0.457569, -0.04922, 0.619909, -0.402348, -0.401235, -0.117226, 0.106888, -0.226906, 0.07498, -0.453425, 0.671527, -0.786516, -0.794518, -0.120459, 0.435596, 0.177545, 0.132272, 0.116363, 0.119619, 0.38533, 0.393803, 0.392553, 0.160292]"
N#Cc1cccn(-c2cccc(Cl)c2Cl)c1=O,"[-0.514158, 0.345381, -0.136694, 0.011274, -0.191341, 0.08993, -0.103995, 0.117647, -0.153527, -0.0543, -0.139798, 0.104083, -0.099241, 0.016657, -0.05808, 0.486136, -0.639114, 0.160629, 0.154552, 0.164808, 0.156101, 0.129598, 0.153452]"
COc1ccc(Cl)c2c1c1c(n2CCC[NH3+])CCCC1,"[-0.136253, -0.207374, 0.22947, -0.271424, -0.160408, 0.035768, -0.122233, 0.05162, -0.146032, -0.069211, 0.090636, -0.055487, -0.023208, -0.202499, 0.05906, -0.44582, -0.175918, -0.111552, -0.125432, -0.135981, 0.101264, 0.11102, 0.100088, 0.127643, 0.125072, 0.076146, 0.094876, 0.099002, 0.090046, 0.090289, 0.095807, 0.391717, 0.408718, 0.394354, 0.0881, 0.091404, 0.073579, 0.07328, 0.070949, 0.071352, 0.072209, 0.075362]"
Clc1n2c([n+](C)c(-c3ccc(OC(=O)N(C)C)cc3)c2)ccc1,"[-0.042642, 0.218572, 0.016926, 0.252608, 0.012776, -0.23298, 0.112686, 0.019533, -0.09791, -0.195432, 0.276654, -0.29866, 0.682916, -0.669922, -0.13642, -0.219841, -0.21219, -0.19012, -0.104677, -0.161926, -0.2028, -0.003345, -0.208145, 0.140417, 0.148643, 0.138065, 0.129065, 0.154283, 0.122359, 0.116268, 0.107629, 0.109964, 0.117734, 0.116174, 0.144918, 0.135489, 0.192131, 0.176761, 0.148158, 0.186281]"
CCc1ccc(S(=O)(=O)Nc2csnc2C(=O)OC)s1,"[-0.316616, -0.109757, 0.081933, -0.177444, -0.06313, -0.247802, 1.226885, -0.616371, -0.616371, -0.512465, 0.221671, -0.305016, 0.314261, -0.412737, 0.024479, 0.577761, -0.523835, -0.246637, -0.126692, 0.093599, 0.1099, 0.1099, 0.1099, 0.10065, 0.10065, 0.147398, 0.147027, 0.359003, 0.199627, 0.116743, 0.116743, 0.116743]"
Cc1ccc(C(=O)N2CC[NH+](C)C3(CCNC(=O)CC3)C2)c(=O)n1C,"[-0.420106, 0.293785, -0.262473, -0.001553, -0.246807, 0.52481, -0.6494, -0.149444, -0.060974, -0.06478, -0.0211, -0.240383, 0.203981, -0.261784, 0.032234, -0.419766, 0.610121, -0.747479, -0.251445, -0.198792, -0.11552, 0.482032, -0.673205, -0.067576, -0.217915, 0.148429, 0.148429, 0.148429, 0.14254, 0.138558, 0.114761, 0.114761, 0.130235, 0.130235, 0.342304, 0.146245, 0.146245, 0.146245, 0.123383, 0.123383, 0.093515, 0.093515, 0.368174, 0.131124, 0.131124, 0.117093, 0.117093, 0.119315, 0.119315, 0.129698, 0.129698, 0.129698]"
O=C1N(C)[C@@H]([C@@H](O)c2[nH]c3c(cccc3)c2)[C@@H](c2ccccc2)C1,"[-0.700703, 0.553361, -0.140345, -0.216729, 0.017305, 0.147355, -0.567405, 0.12646, -0.328516, 0.173226, 0.024187, -0.146663, -0.155138, -0.122939, -0.207368, -0.334308, -0.033582, 0.065987, -0.169768, -0.083647, -0.100957, -0.076197, -0.1391, -0.318784, 0.111075, 0.129563, 0.117139, 0.094919, 0.079781, 0.374776, 0.354228, 0.108997, 0.101132, 0.099444, 0.12696, 0.137654, 0.085622, 0.121122, 0.103516, 0.102953, 0.100307, 0.111834, 0.135718, 0.137524]"
CCOC(=O)CC(C)Nc1cc(F)cc(F)c1F,"[-0.367405, 0.128401, -0.309745, 0.671888, -0.617952, -0.355786, 0.229398, -0.397007, -0.401999, 0.188498, -0.379343, 0.33056, -0.162798, -0.41157, 0.220846, -0.137254, 0.024831, -0.121111, 0.118984, 0.118984, 0.118984, 0.068414, 0.068414, 0.146993, 0.146993, 0.046329, 0.116277, 0.116277, 0.116277, 0.328091, 0.172588, 0.183945]"
S(=O)(=O)(N[NH+]=CC1(c2ccccc2)CC1)c1ccc(C)cc1,"[1.165775, -0.57235, -0.560982, -0.406045, 0.023068, 0.10276, 0.059246, 0.048283, -0.14473, -0.093197, -0.100638, -0.091937, -0.145404, -0.254221, -0.228112, -0.14635, -0.068991, -0.147968, 0.206961, -0.387845, -0.153731, -0.057115, 0.387867, 0.326081, 0.190045, 0.121741, 0.110777, 0.110405, 0.111675, 0.116145, 0.136925, 0.136641, 0.130276, 0.134429, 0.13999, 0.137456, 0.133938, 0.12721, 0.134252, 0.132786, 0.134884]"
Nc1c(C(=O)NCc2ccccc2)noc1C(=O)c1ccccc1,"[-0.559361, 0.2317, -0.035253, 0.538153, -0.619305, -0.384184, -0.009476, 0.07522, -0.145765, -0.096296, -0.104026, -0.093525, -0.147412, -0.179325, -0.034637, -0.072997, 0.392122, -0.575041, -0.029887, -0.109584, -0.09289, -0.07963, -0.096998, -0.111935, 0.363299, 0.363299, 0.336032, 0.08163, 0.08163, 0.114109, 0.107868, 0.106125, 0.107868, 0.114109, 0.114628, 0.113639, 0.107836, 0.113639, 0.114628]"
CN(C)c1cccc(CC2C[NH+](C)CC[NH2+]2)c1F,"[-0.226169, -0.165485, -0.22427, 0.062431, -0.163111, -0.101099, -0.147161, -0.005301, -0.21946, 0.132372, -0.119526, 0.051414, -0.254037, -0.089185, -0.036814, -0.211688, 0.150016, -0.141414, 0.107169, 0.111096, 0.089502, 0.106928, 0.108682, 0.090998, 0.121948, 0.110935, 0.120764, 0.126609, 0.120806, 0.110718, 0.138066, 0.14769, 0.344555, 0.154497, 0.14658, 0.141991, 0.146854, 0.147463, 0.14386, 0.131286, 0.369781, 0.36971]"
O=C([O-])c1cc2c(s1)C1(CCCCC1)C[NH2+]C2,"[-0.813355, 0.706801, -0.821524, -0.14441, -0.152974, 0.001108, -0.070948, 0.055096, 0.110642, -0.181582, -0.117578, -0.122994, -0.115985, -0.185889, -0.060609, -0.172369, -0.025809, 0.140362, 0.08645, 0.084951, 0.075898, 0.065923, 0.069454, 0.063732, 0.071914, 0.075101, 0.092128, 0.077674, 0.111447, 0.122406, 0.348321, 0.374086, 0.124749, 0.127785]"
[NH3+]CCC1c2cccc(C(F)(F)F)c2NC12CC2,"[-0.433748, 0.053337, -0.187335, -0.053701, -0.013661, -0.116331, -0.141622, -0.088782, -0.268227, 0.773336, -0.258092, -0.258092, -0.258092, 0.206896, -0.439487, 0.25285, -0.290516, -0.290516, 0.393497, 0.393497, 0.393497, 0.092948, 0.092948, 0.093927, 0.093927, 0.08272, 0.122667, 0.108536, 0.117137, 0.32305, 0.125858, 0.125858, 0.125858, 0.125858]"
CS(=O)(=O)Nc1cccc(O)c1NS(C)(=O)=O,"[-0.574291, 1.33734, -0.652532, -0.652532, -0.536466, 0.207693, -0.26135, -0.044678, -0.288537, 0.275388, -0.533886, 0.000492, -0.554447, 1.336062, -0.563546, -0.680252, -0.680252, 0.219107, 0.219107, 0.219107, 0.32394, 0.120702, 0.114698, 0.140901, 0.472835, 0.37808, 0.219107, 0.219107, 0.219107]"
CC([NH3+])CC1CSc2nc3c(c(=O)n21)CCCC3,"[-0.409127, 0.250783, -0.477386, -0.264083, 0.164223, -0.196564, -0.034201, 0.320196, -0.540817, 0.286978, -0.169158, 0.505678, -0.633048, -0.184164, -0.125618, -0.125466, -0.116556, -0.197926, 0.12957, 0.12957, 0.12957, 0.085129, 0.399535, 0.399535, 0.399535, 0.111423, 0.111423, 0.085383, 0.141987, 0.141987, 0.081988, 0.081988, 0.076929, 0.076929, 0.077225, 0.077225, 0.104663, 0.104663]"
Cc1onc(C=Cc2cnn(-c3ccccc3)c2)c1N,"[-0.387512, 0.174746, -0.098656, -0.387936, 0.134694, -0.171624, -0.071699, -0.014432, -0.024174, -0.369361, 0.160471, 0.141573, -0.181485, -0.074899, -0.116315, -0.074899, -0.181485, -0.111697, 0.064586, -0.678896, 0.139618, 0.139618, 0.139618, 0.139863, 0.112297, 0.145169, 0.125278, 0.113056, 0.109478, 0.113056, 0.125278, 0.171604, 0.347533, 0.347533]"
CC1CCOC1c1nc(-c2ccc(C#N)cn2)no1,"[-0.361394, 0.042064, -0.196466, 0.081539, -0.34118, 0.068806, 0.366723, -0.487499, 0.28703, 0.19555, -0.123769, -0.034918, 0.009069, 0.316466, -0.478809, 0.098637, -0.368115, -0.297689, -0.052107, 0.113762, 0.113762, 0.113762, 0.075174, 0.096096, 0.096096, 0.06159, 0.06159, 0.105285, 0.144588, 0.161198, 0.133155]"
COc1cccc(C2=CCN(c3ccccc3O)C(=O)N2)c1,"[-0.132395, -0.249741, 0.27315, -0.244749, -0.058072, -0.177718, 0.055862, 0.18234, -0.281848, 0.033864, -0.200161, 0.053144, -0.163049, -0.137385, -0.078508, -0.244018, 0.255833, -0.518878, 0.663984, -0.736679, -0.445622, -0.261786, 0.106963, 0.106963, 0.106963, 0.129351, 0.11003, 0.119259, 0.13702, 0.07564, 0.07564, 0.128878, 0.110092, 0.11023, 0.142382, 0.461327, 0.362116, 0.129579]"
COc1ccccc1N(C)c1c(N)ccc(F)c1F,"[-0.129337, -0.251084, 0.16188, -0.210831, -0.112417, -0.107244, -0.178985, 0.076776, -0.115816, -0.219505, -0.052819, 0.235593, -0.68891, -0.214623, -0.197208, 0.134793, -0.148322, 0.107703, -0.120123, 0.098818, 0.098818, 0.098818, 0.132718, 0.106928, 0.105336, 0.115438, 0.099998, 0.099998, 0.099998, 0.348486, 0.348486, 0.129413, 0.147229]"
O=C(n1nnc2cc(Cl)c(Cl)cc12)C(F)(F)F,"[-0.372346, 0.351655, -0.003688, -0.063438, -0.210682, 0.12188, -0.164376, 0.094931, -0.088506, 0.114646, -0.074543, -0.191603, 0.114518, 0.675183, -0.221387, -0.221387, -0.221387, 0.187563, 0.172968]"
COc1cc(OC)c2c(=O)cc(C(=O)[O-])n(C)c2c1,"[-0.135534, -0.224635, 0.324024, -0.365492, 0.300272, -0.290035, -0.118053, -0.240182, 0.459821, -0.667007, -0.361158, 0.086304, 0.672216, -0.787098, -0.774477, 0.019545, -0.236487, 0.20188, -0.349909, 0.112442, 0.112442, 0.112442, 0.1605, 0.101048, 0.101048, 0.101048, 0.146858, 0.129428, 0.129428, 0.129428, 0.149896]"
Cc1nnc2c(SC(C)C)nc3ccccc3n12,"[-0.432893, 0.374364, -0.367659, -0.335195, 0.200536, 0.172488, -0.186482, 0.149766, -0.364874, -0.364874, -0.388841, 0.159423, -0.138622, -0.090969, -0.061242, -0.172244, 0.134228, -0.076312, 0.162063, 0.162063, 0.162063, 0.068485, 0.118399, 0.118399, 0.118399, 0.118399, 0.118399, 0.118399, 0.13311, 0.124433, 0.125365, 0.141428]"
Cc1cc2nnc(SCC(=O)N3CCCCC3C)n2c(N)n1,"[-0.409532, 0.384499, -0.3651, 0.357677, -0.403829, -0.323137, 0.205184, -0.03645, -0.295419, 0.520328, -0.621429, -0.176237, -0.024367, -0.146864, -0.117121, -0.183576, 0.182443, -0.39288, -0.162843, 0.588949, -0.680286, -0.585463, 0.140952, 0.131517, 0.139846, 0.171627, 0.18396, 0.1505, 0.102832, 0.075167, 0.088213, 0.07572, 0.069323, 0.073438, 0.079088, 0.094228, 0.048776, 0.11452, 0.122057, 0.116874, 0.396118, 0.310695]"
s1c2c(nc1SC[NH+](CC)CC)cccc2,"[0.021853, -0.013781, 0.187195, -0.412567, 0.146098, -0.008801, -0.091177, 0.047226, -0.012648, -0.361238, -0.017666, -0.357137, -0.163378, -0.094675, -0.098003, -0.128089, 0.150722, 0.148549, 0.34235, 0.123639, 0.111325, 0.10743, 0.141375, 0.126183, 0.108493, 0.12287, 0.135185, 0.118381, 0.128064, 0.131751, 0.113864, 0.115616, 0.130992]"
CCC(CC)C(NS(=O)(=O)c1cn[nH]c1)c1cccs1,"[-0.326354, -0.104404, -0.013326, -0.104404, -0.326354, 0.126854, -0.583003, 1.243289, -0.660922, -0.660922, -0.269176, 0.023054, -0.334503, -0.060264, 0.036635, -0.024213, -0.16364, -0.120383, -0.205109, 0.067436, 0.099831, 0.099831, 0.099831, 0.068515, 0.068515, 0.062589, 0.068515, 0.068515, 0.099831, 0.099831, 0.099831, 0.058417, 0.353541, 0.154188, 0.373661, 0.172716, 0.129871, 0.120994, 0.160685]"
COc1ccc(C2C(=O)c3ccc(OC(C)=O)cc3OC2C)cc1,"[-0.127952, -0.253351, 0.259973, -0.226292, -0.123098, 0.055264, -0.208283, 0.477475, -0.563198, -0.20128, -0.023365, -0.243549, 0.315537, -0.296192, 0.737834, -0.517953, -0.593319, -0.324506, 0.301072, -0.279413, 0.232721, -0.39559, -0.123098, -0.226292, 0.105812, 0.105812, 0.105812, 0.130944, 0.117475, 0.133118, 0.11677, 0.147978, 0.174441, 0.174441, 0.174441, 0.173521, 0.05922, 0.126218, 0.126218, 0.126218, 0.117475, 0.130944]"
COc1cc(OC)c(C2CC[NH2+]C2(C)C)c(OC)c1,"[-0.122207, -0.243505, 0.315949, -0.419372, 0.255032, -0.180213, -0.131035, -0.193752, -0.038691, -0.191389, 0.007816, -0.268196, 0.328132, -0.42538, -0.42538, 0.255032, -0.180213, -0.131035, -0.419372, 0.106709, 0.106709, 0.106709, 0.140298, 0.107049, 0.107049, 0.107049, 0.077542, 0.09275, 0.09275, 0.098427, 0.098427, 0.369044, 0.369044, 0.127797, 0.127797, 0.127797, 0.127797, 0.127797, 0.127797, 0.107049, 0.107049, 0.107049, 0.140298]"
Clc1ccc(C[NH2+]CCC2C(c3nc[nH]c3C)C2)cc1,"[-0.146302, 0.155851, -0.156709, -0.11942, 0.051417, -0.05371, -0.182366, -0.00059, -0.172828, -0.022872, -0.078244, 0.080035, -0.596844, 0.127102, -0.295291, 0.155655, -0.38345, -0.26349, -0.121931, -0.157673, 0.135703, 0.131361, 0.120051, 0.119476, 0.349771, 0.355989, 0.105426, 0.101491, 0.098943, 0.092012, 0.085963, 0.092326, 0.115671, 0.386492, 0.124618, 0.136703, 0.125733, 0.111666, 0.121157, 0.135311, 0.135796]"
CC(=O)C1Cc2c(N)ccc(Br)c2O1,"[-0.477701, 0.541658, -0.560969, 0.090398, -0.183123, -0.134852, 0.279806, -0.681802, -0.254032, -0.118425, -0.046744, -0.136677, 0.179213, -0.277399, 0.160569, 0.160569, 0.160569, 0.116617, 0.107186, 0.107186, 0.357677, 0.357677, 0.128069, 0.124534]"
CC(c1ccccc1)n1nc(C2CC2)c2c1CCCC2=O,"[-0.389351, 0.112146, 0.032084, -0.138476, -0.093275, -0.098145, -0.093275, -0.138476, 0.099017, -0.438743, 0.209393, -0.057549, -0.215903, -0.215903, -0.273764, 0.164232, -0.198362, -0.09451, -0.262492, 0.516507, -0.61897, 0.127972, 0.127972, 0.127972, 0.087629, 0.11273, 0.109146, 0.105098, 0.109146, 0.11273, 0.093937, 0.114232, 0.114232, 0.114232, 0.114232, 0.108567, 0.108567, 0.084823, 0.084823, 0.117885, 0.117885]"
Cn1ncc2c(Oc3cccc(Cl)c3Cl)ncnc12,"[-0.2456, 0.15266, -0.349491, 0.021733, -0.212629, 0.456087, -0.224698, 0.202732, -0.192348, -0.055425, -0.156606, 0.108524, -0.103086, -0.020503, -0.056847, -0.518016, 0.307825, -0.494287, 0.281788, 0.132694, 0.132694, 0.132694, 0.155329, 0.1609, 0.12982, 0.14841, 0.105647]"
CC1(c2cccnc2)CC[NH2+]C1Cc1ccccc1,"[-0.38281, 0.111786, 0.004856, -0.071982, -0.136074, 0.097355, -0.425039, 0.052918, -0.218446, 0.003318, -0.218295, 0.097319, -0.227507, 0.110163, -0.15812, -0.093386, -0.112381, -0.093386, -0.15812, 0.119276, 0.119276, 0.119276, 0.114486, 0.131291, 0.095971, 0.099388, 0.108218, 0.108218, 0.109354, 0.109354, 0.361882, 0.361882, 0.087066, 0.111895, 0.111895, 0.115859, 0.105803, 0.105778, 0.105803, 0.115859]"
Nc1cc2ncnn2c(SCc2ccccc2)n1,"[-0.658264, 0.493027, -0.4245, 0.362969, -0.598573, 0.216657, -0.418701, 0.054212, 0.289034, -0.066369, -0.176312, 0.104291, -0.14718, -0.095971, -0.100096, -0.095971, -0.14718, -0.489756, 0.383126, 0.383126, 0.182079, 0.148201, 0.120271, 0.120271, 0.116735, 0.109609, 0.108921, 0.109609, 0.116735]"
CC(Cc1nc2ccccc2s1)[NH+]1CCn2c(nn(C)c2=O)C1,"[-0.405873, 0.173772, -0.265814, 0.253395, -0.45314, 0.17999, -0.159934, -0.093849, -0.0962, -0.1307, -0.012415, -0.014399, -0.031354, -0.07507, -0.02301, -0.170792, 0.291539, -0.433537, 0.032901, -0.229453, 0.543267, -0.67656, -0.136155, 0.135973, 0.135973, 0.135973, 0.112348, 0.14581, 0.14581, 0.128757, 0.112766, 0.116316, 0.129247, 0.337919, 0.150717, 0.150717, 0.119626, 0.119626, 0.129346, 0.129346, 0.129346, 0.183889, 0.183889]"
NC(=O)CSc1nccn2nc(-c3ccccc3)cc12,"[-0.680953, 0.685177, -0.727402, -0.295438, -0.030843, 0.159191, -0.371235, 0.015082, -0.090506, 0.229545, -0.41013, 0.173305, 0.036082, -0.124364, -0.097633, -0.096226, -0.097633, -0.124364, -0.308285, 0.060979, 0.394796, 0.394796, 0.147844, 0.147844, 0.120595, 0.165492, 0.110125, 0.111952, 0.10871, 0.111952, 0.110125, 0.171424]"
Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(NC(N)=O)cc2n(C)c1=O,"[-0.200767, -0.178824, 0.545672, -0.62205, -0.284595, 0.098094, 0.025337, -0.099877, -0.161175, 0.158738, -0.1502, -0.161175, -0.099877, 0.180809, -0.415545, 0.75137, -0.738608, -0.721859, -0.247499, 0.113455, -0.099093, -0.20624, 0.587407, -0.676139, 0.119923, 0.119923, 0.119923, 0.121418, 0.142623, 0.142623, 0.121418, 0.368673, 0.399025, 0.399025, 0.178861, 0.12307, 0.12307, 0.12307]"
S1C[C@H]2C(=O)N([C@H](C([O-])=O)Cc3nc[nH]c3)C(=O)[C@H]2C1,"[-0.162532, -0.140023, -0.117844, 0.548148, -0.574068, -0.239929, 0.020231, 0.665153, -0.772744, -0.791283, -0.208302, 0.174696, -0.602213, 0.145646, -0.224088, -0.124452, 0.541875, -0.554868, -0.118012, -0.136683, 0.104162, 0.128145, 0.136218, 0.09706, 0.100676, 0.110702, 0.120117, 0.373544, 0.135224, 0.135413, 0.124865, 0.105165]"
CS(=O)(=O)c1ccc(-c2cnc(=O)[nH]n2)cc1,"[-0.553909, 1.206859, -0.69192, -0.69192, -0.122124, -0.06934, -0.117038, 0.056657, 0.09591, 0.154642, -0.46406, 0.669218, -0.684306, -0.184214, -0.138217, -0.117038, -0.06934, 0.212373, 0.212373, 0.212373, 0.135718, 0.137961, 0.14957, 0.386094, 0.137961, 0.135718]"
O(C(OC)C[C@@H]1[C@@](O)(/C=C\COC)CCCC1)C,"[-0.3476, 0.353878, -0.3476, -0.125849, -0.24926, -0.039835, 0.34193, -0.627323, -0.198321, -0.150823, 0.071502, -0.323189, -0.123719, -0.227853, -0.114371, -0.124205, -0.150207, -0.125849, 0.041339, 0.095949, 0.095949, 0.095949, 0.088844, 0.088844, 0.059896, 0.423922, 0.106455, 0.107501, 0.069989, 0.069989, 0.092646, 0.092646, 0.092646, 0.088107, 0.088107, 0.069235, 0.069235, 0.068838, 0.068838, 0.072962, 0.072962, 0.095949, 0.095949, 0.095949]"
CCOc1nc2ccccc2nc1NC1CCCCC1[NH3+],"[-0.359934, 0.122698, -0.230823, 0.327895, -0.483332, 0.159278, -0.173711, -0.10003, -0.101568, -0.175152, 0.158091, -0.447594, 0.277001, -0.38712, 0.106598, -0.186631, -0.123132, -0.131161, -0.190217, 0.132485, -0.467516, 0.117643, 0.117643, 0.117643, 0.067577, 0.067577, 0.118593, 0.10887, 0.10887, 0.122475, 0.295854, 0.068402, 0.09403, 0.09403, 0.078713, 0.078713, 0.078146, 0.078146, 0.098775, 0.098775, 0.07914, 0.394753, 0.394753, 0.394753]"
CC[C@@H](C=Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.320306, -0.122735, 0.096003, -0.184587, -0.046813, 0.123636, -0.117499, -0.327062, 0.117954, -0.135491, -0.10162, -0.072186, -0.165334, 0.069466, 0.075731, -0.11871, -0.371258, 0.128794, -0.140688, -0.099478, -0.07919, -0.162364, 0.068093, 0.104095, 0.104095, 0.104095, 0.086836, 0.086836, 0.108144, 0.112853, 0.167342, 0.135872, 0.114445, 0.118297, 0.142059, 0.134414, 0.114445, 0.114495, 0.137322]"
O=c1n2c3c(ccc(OC)c3)c3c2-c(n(C)cc3)cc1=O,"[-0.570347, 0.441116, -0.100158, 0.177759, -0.059805, -0.063357, -0.250114, 0.291947, -0.222825, -0.131304, -0.295264, 0.052353, 0.015971, 0.155817, 0.099641, -0.253955, 0.006585, -0.185823, -0.38381, 0.3186, -0.682459, 0.131397, 0.13904, 0.109967, 0.109967, 0.109967, 0.152888, 0.14252, 0.14252, 0.14252, 0.156347, 0.152953, 0.149348]"